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 1rye_1_C DATA FIRST_RESID 30 DATA SEQUENCE RRFGYAIVGL GKYALNQILP GFAGCQHSRI EALVSGNAEK AKIVAAEYGV DATA SEQUENCE DPRKIYDYSN FDKIAKDPKI DAVYIILPNS LHAEFAIRAF KAGKHVMCEK DATA SEQUENCE PMATSVADCQ RMIDAAKAAN KKLMIGYRCH YDPMNRAAVK LIRENQLGKL DATA SEQUENCE GMVTTDNSDV MDQNDPAQQW RLRRELAGGG SLMDIGIYGL NGTRYLLGEE DATA SEQUENCE PIEVRAYTYS DPNDERFVEV EDRIIWQMRF RSGALSHGAS SYSTTTTSRF DATA SEQUENCE SVQGDKAVLL MDPATGYYQN LISVQTPXXX XXXXXXXXXX PANNQFSAQL DATA SEQUENCE DHLAEAVINN KPVRSPGEEG MQDVRLIQAI YEAARTGRPV NTDWGYVRQG DATA SEQUENCE GY 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.388 176.300 0.147 0.000 0.893 30 R CA 0.000 56.195 56.100 0.158 0.000 0.921 30 R CB 0.000 30.358 30.300 0.096 0.000 0.687 31 R N -0.521 120.085 120.500 0.176 0.000 2.299 31 R HA 0.211 4.547 4.340 -0.006 0.000 0.197 31 R C -0.035 176.358 176.300 0.155 0.000 0.971 31 R CA 0.600 56.779 56.100 0.131 0.000 1.030 31 R CB 0.242 30.608 30.300 0.111 0.000 0.932 31 R HN -0.139 nan 8.270 nan 0.000 0.477 32 F N 0.625 120.578 119.950 0.007 0.000 2.402 32 F HA 0.475 4.998 4.527 -0.006 0.000 0.355 32 F C 0.515 176.274 175.800 -0.068 0.000 1.123 32 F CA -0.991 56.969 58.000 -0.067 0.000 1.021 32 F CB 1.289 40.245 39.000 -0.073 0.000 1.160 32 F HN -0.120 nan 8.300 nan 0.000 0.451 33 G N 4.048 112.643 108.800 -0.342 0.000 2.412 33 G HA2 0.422 4.378 3.960 -0.006 0.000 0.318 33 G HA3 0.422 4.378 3.960 -0.006 0.000 0.318 33 G C -2.090 172.607 174.900 -0.338 0.000 1.146 33 G CA -0.244 44.726 45.100 -0.217 0.000 0.882 33 G HN 0.512 nan 8.290 nan 0.000 0.501 34 Y N -0.342 119.931 120.300 -0.045 0.000 2.462 34 Y HA 0.585 5.131 4.550 -0.006 0.000 0.346 34 Y C 0.300 176.201 175.900 0.003 0.000 0.976 34 Y CA -0.684 57.448 58.100 0.053 0.000 1.044 34 Y CB 2.699 41.319 38.460 0.266 0.000 1.230 34 Y HN 0.728 nan 8.280 nan 0.000 0.455 35 A N 4.191 127.165 122.820 0.255 0.000 2.293 35 A HA 0.666 4.982 4.320 -0.006 0.000 0.312 35 A C -1.301 176.414 177.584 0.218 0.000 1.309 35 A CA -0.510 51.627 52.037 0.166 0.000 0.839 35 A CB -0.247 18.817 19.000 0.107 0.000 1.155 35 A HN 0.576 nan 8.150 nan 0.000 0.501 36 I N 2.923 123.574 120.570 0.134 0.000 2.325 36 I HA 0.269 4.436 4.170 -0.006 0.000 0.291 36 I C 0.006 176.164 176.117 0.069 0.000 1.019 36 I CA 0.138 61.490 61.300 0.087 0.000 1.302 36 I CB 1.574 39.558 38.000 -0.026 0.000 1.401 36 I HN 0.369 nan 8.210 nan 0.000 0.485 37 V N 5.465 125.423 119.914 0.073 0.000 2.427 37 V HA 0.826 4.942 4.120 -0.006 0.000 0.286 37 V C 0.491 176.599 176.094 0.024 0.000 1.034 37 V CA -0.757 61.563 62.300 0.033 0.000 0.893 37 V CB 0.781 32.553 31.823 -0.086 0.000 0.982 37 V HN 1.031 nan 8.190 nan 0.000 0.452 38 G N 4.321 113.175 108.800 0.090 0.000 3.450 38 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.668 38 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.668 38 G C -0.796 174.128 174.900 0.041 0.000 0.941 38 G CA -0.731 44.416 45.100 0.079 0.000 0.766 38 G HN 0.789 nan 8.290 nan 0.000 0.451 39 L N 3.198 124.447 121.223 0.044 0.000 2.397 39 L HA 0.570 4.907 4.340 -0.006 0.000 0.263 39 L C 1.309 178.207 176.870 0.046 0.000 1.136 39 L CA 0.117 54.971 54.840 0.022 0.000 1.019 39 L CB 0.231 42.298 42.059 0.013 0.000 1.352 39 L HN 0.751 nan 8.230 nan 0.000 0.420 40 G N 0.471 109.309 108.800 0.062 0.000 3.075 40 G HA2 0.328 4.285 3.960 -0.006 0.000 0.253 40 G HA3 0.328 4.285 3.960 -0.006 0.000 0.253 40 G C 0.417 175.379 174.900 0.105 0.000 1.353 40 G CA -0.447 44.715 45.100 0.103 0.000 1.051 40 G HN 0.313 nan 8.290 nan 0.000 0.553 41 K N -1.408 119.081 120.400 0.149 0.000 1.977 41 K HA -0.186 4.130 4.320 -0.006 0.000 0.218 41 K C 2.112 178.801 176.600 0.148 0.000 1.051 41 K CA 1.892 58.268 56.287 0.147 0.000 0.953 41 K CB -0.491 32.122 32.500 0.189 0.000 0.727 41 K HN 0.384 nan 8.250 nan 0.000 0.445 42 Y N 1.351 121.689 120.300 0.062 0.000 2.151 42 Y HA -0.307 4.239 4.550 -0.006 0.000 0.284 42 Y C 2.136 177.993 175.900 -0.071 0.000 1.166 42 Y CA 1.239 59.345 58.100 0.009 0.000 1.163 42 Y CB -0.726 37.800 38.460 0.111 0.000 0.974 42 Y HN 0.168 nan 8.280 nan 0.000 0.511 43 A N 0.217 123.033 122.820 -0.006 0.000 1.849 43 A HA -0.209 4.107 4.320 -0.006 0.000 0.217 43 A C 2.392 179.850 177.584 -0.210 0.000 1.202 43 A CA 2.352 54.297 52.037 -0.154 0.000 0.629 43 A CB -1.206 17.762 19.000 -0.054 0.000 0.834 43 A HN 0.495 nan 8.150 nan 0.000 0.447 44 L N -1.078 120.080 121.223 -0.108 0.000 2.034 44 L HA -0.113 4.224 4.340 -0.006 0.000 0.203 44 L C 2.411 179.226 176.870 -0.091 0.000 1.074 44 L CA 1.163 55.953 54.840 -0.084 0.000 0.748 44 L CB -0.925 41.134 42.059 -0.000 0.000 0.905 44 L HN 0.374 nan 8.230 nan 0.000 0.439 45 N N 0.093 118.750 118.700 -0.072 0.000 2.149 45 N HA -0.189 4.548 4.740 -0.006 0.000 0.188 45 N C 1.693 177.051 175.510 -0.254 0.000 1.019 45 N CA 1.451 54.447 53.050 -0.089 0.000 0.857 45 N CB -0.003 38.477 38.487 -0.011 0.000 0.997 45 N HN 0.560 nan 8.380 nan 0.000 0.426 46 Q N -1.294 118.244 119.800 -0.437 0.000 2.384 46 Q HA 0.194 4.530 4.340 -0.006 0.000 0.264 46 Q C 1.847 177.352 176.000 -0.826 0.000 0.825 46 Q CA -0.078 55.224 55.803 -0.834 0.000 0.984 46 Q CB 0.239 28.256 28.738 -1.203 0.000 1.183 46 Q HN 0.173 nan 8.270 nan 0.000 0.537 47 I N 1.276 121.420 120.570 -0.710 0.000 2.162 47 I HA -0.139 4.027 4.170 -0.006 0.000 0.238 47 I C 2.285 178.128 176.117 -0.457 0.000 1.076 47 I CA 0.814 61.716 61.300 -0.662 0.000 1.353 47 I CB -0.980 36.548 38.000 -0.786 0.000 1.063 47 I HN 0.088 nan 8.210 nan 0.000 0.408 48 L N 1.042 122.059 121.223 -0.344 0.000 2.012 48 L HA -0.120 4.216 4.340 -0.006 0.000 0.210 48 L C -0.247 176.591 176.870 -0.053 0.000 1.073 48 L CA 2.391 57.053 54.840 -0.297 0.000 0.748 48 L CB -2.436 39.112 42.059 -0.851 0.000 0.891 48 L HN 0.132 nan 8.230 nan 0.000 0.431 49 P HA -0.075 nan 4.420 nan 0.000 0.222 49 P C 1.537 178.832 177.300 -0.008 0.000 1.147 49 P CA 1.420 64.582 63.100 0.103 0.000 0.790 49 P CB -0.138 31.555 31.700 -0.011 0.000 0.780 50 G N -1.655 107.045 108.800 -0.166 0.000 2.471 50 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.219 50 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.219 50 G C 1.101 175.924 174.900 -0.128 0.000 1.125 50 G CA 0.118 45.104 45.100 -0.189 0.000 0.775 50 G HN 0.159 nan 8.290 nan 0.000 0.548 51 F N 1.750 121.657 119.950 -0.072 0.000 2.293 51 F HA 0.107 4.631 4.527 -0.006 0.000 0.300 51 F C 2.839 178.655 175.800 0.026 0.000 1.086 51 F CA 0.562 58.547 58.000 -0.026 0.000 1.375 51 F CB -0.136 38.839 39.000 -0.042 0.000 1.045 51 F HN 0.212 nan 8.300 nan 0.000 0.516 52 A N -0.338 122.610 122.820 0.213 0.000 2.234 52 A HA -0.014 4.302 4.320 -0.006 0.000 0.216 52 A C 2.271 179.911 177.584 0.094 0.000 1.167 52 A CA 1.599 53.720 52.037 0.141 0.000 0.698 52 A CB -1.250 17.813 19.000 0.104 0.000 0.779 52 A HN 0.398 nan 8.150 nan 0.000 0.475 53 G N -2.215 106.636 108.800 0.085 0.000 3.274 53 G HA2 0.296 4.252 3.960 -0.006 0.000 0.250 53 G HA3 0.296 4.252 3.960 -0.006 0.000 0.250 53 G C 0.219 175.154 174.900 0.058 0.000 1.024 53 G CA 0.168 45.305 45.100 0.061 0.000 0.840 53 G HN 0.386 nan 8.290 nan 0.000 0.522 54 C N 0.683 120.038 119.300 0.092 0.000 2.644 54 C HA 0.312 4.769 4.460 -0.006 0.000 0.417 54 C C 1.603 176.629 174.990 0.059 0.000 1.304 54 C CA -0.015 59.064 59.018 0.102 0.000 2.035 54 C CB 1.133 29.011 27.740 0.231 0.000 2.673 54 C HN 0.595 nan 8.230 nan 0.000 0.602 55 Q N 0.067 119.852 119.800 -0.024 0.000 2.350 55 Q HA 0.078 4.415 4.340 -0.006 0.000 0.225 55 Q C 0.698 176.489 176.000 -0.349 0.000 0.878 55 Q CA 0.792 56.470 55.803 -0.208 0.000 0.935 55 Q CB 0.217 28.753 28.738 -0.337 0.000 1.099 55 Q HN 0.899 nan 8.270 nan 0.000 0.527 56 H N -1.321 117.816 119.070 0.111 0.000 3.230 56 H HA 0.398 4.951 4.556 -0.006 0.000 0.259 56 H C -0.475 174.986 175.328 0.222 0.000 1.195 56 H CA -0.034 56.085 56.048 0.118 0.000 1.112 56 H CB 1.256 31.042 29.762 0.041 0.000 1.638 56 H HN -0.041 nan 8.280 nan 0.000 0.624 57 S N 1.022 116.957 115.700 0.392 0.000 2.634 57 S HA 0.764 5.230 4.470 -0.006 0.000 0.296 57 S C -0.151 174.718 174.600 0.449 0.000 1.104 57 S CA -0.963 57.582 58.200 0.574 0.000 0.920 57 S CB 2.908 66.646 63.200 0.897 0.000 1.111 57 S HN 0.483 nan 8.310 nan 0.000 0.493 58 R N -0.303 120.380 120.500 0.304 0.000 2.629 58 R HA 0.486 4.822 4.340 -0.006 0.000 0.266 58 R C -1.583 174.412 176.300 -0.509 0.000 1.051 58 R CA -0.854 55.164 56.100 -0.137 0.000 0.895 58 R CB 0.344 30.629 30.300 -0.025 0.000 1.246 58 R HN 0.558 nan 8.270 nan 0.000 0.459 59 I N 3.130 123.196 120.570 -0.839 0.000 2.553 59 I HA -0.046 4.120 4.170 -0.006 0.000 0.295 59 I C 1.300 177.267 176.117 -0.250 0.000 1.128 59 I CA 0.114 61.003 61.300 -0.686 0.000 2.128 59 I CB -0.172 37.474 38.000 -0.589 0.000 1.543 59 I HN 0.814 nan 8.210 nan 0.000 0.970 60 E N 3.946 124.063 120.200 -0.139 0.000 2.068 60 E HA -0.181 4.165 4.350 -0.006 0.000 0.207 60 E C 0.643 177.234 176.600 -0.015 0.000 1.032 60 E CA 1.866 58.231 56.400 -0.058 0.000 0.839 60 E CB 0.242 29.915 29.700 -0.046 0.000 0.758 60 E HN 0.693 nan 8.360 nan 0.000 0.457 61 A N -1.628 121.202 122.820 0.016 0.000 2.593 61 A HA 0.641 4.957 4.320 -0.006 0.000 0.290 61 A C -1.324 176.307 177.584 0.079 0.000 1.126 61 A CA -0.806 51.279 52.037 0.079 0.000 0.695 61 A CB 0.920 20.038 19.000 0.197 0.000 1.290 61 A HN 0.123 nan 8.150 nan 0.000 0.414 62 L N -0.296 120.996 121.223 0.114 0.000 2.304 62 L HA 0.841 5.177 4.340 -0.006 0.000 0.268 62 L C -1.037 175.920 176.870 0.145 0.000 1.010 62 L CA -1.177 53.713 54.840 0.084 0.000 0.813 62 L CB 1.978 44.057 42.059 0.034 0.000 1.315 62 L HN 0.424 nan 8.230 nan 0.000 0.445 63 V N 0.446 120.402 119.914 0.069 0.000 2.610 63 V HA 0.557 4.673 4.120 -0.006 0.000 0.298 63 V C -0.591 175.406 176.094 -0.161 0.000 1.067 63 V CA -0.291 62.020 62.300 0.019 0.000 0.894 63 V CB 1.718 33.590 31.823 0.081 0.000 1.015 63 V HN 0.831 nan 8.190 nan 0.000 0.432 64 S N 2.873 118.360 115.700 -0.354 0.000 2.625 64 S HA 0.742 5.208 4.470 -0.006 0.000 0.271 64 S C 0.424 174.667 174.600 -0.595 0.000 1.161 64 S CA 0.282 58.229 58.200 -0.421 0.000 0.820 64 S CB 2.080 65.197 63.200 -0.139 0.000 1.137 64 S HN 1.084 nan 8.310 nan 0.000 0.470 65 G N 1.451 110.056 108.800 -0.325 0.000 3.690 65 G HA2 0.229 4.186 3.960 -0.006 0.000 0.283 65 G HA3 0.229 4.186 3.960 -0.006 0.000 0.283 65 G C -0.100 174.786 174.900 -0.024 0.000 1.057 65 G CA -0.231 44.796 45.100 -0.121 0.000 0.821 65 G HN 0.562 nan 8.290 nan 0.000 0.526 66 N N 0.541 119.214 118.700 -0.046 0.000 2.722 66 N HA 0.265 5.001 4.740 -0.006 0.000 0.242 66 N C 1.252 176.748 175.510 -0.024 0.000 1.398 66 N CA 0.225 53.267 53.050 -0.013 0.000 0.755 66 N CB 0.950 39.443 38.487 0.010 0.000 1.268 66 N HN -0.025 nan 8.380 nan 0.000 0.522 67 A N 1.480 124.282 122.820 -0.030 0.000 1.927 67 A HA -0.234 4.082 4.320 -0.006 0.000 0.220 67 A C 1.853 179.428 177.584 -0.014 0.000 1.185 67 A CA 1.989 54.009 52.037 -0.028 0.000 0.639 67 A CB -0.471 18.513 19.000 -0.026 0.000 0.820 67 A HN 0.783 nan 8.150 nan 0.000 0.451 68 E N -0.135 120.060 120.200 -0.007 0.000 2.019 68 E HA -0.329 4.017 4.350 -0.006 0.000 0.208 68 E C 2.120 178.721 176.600 0.003 0.000 1.030 68 E CA 1.963 58.362 56.400 -0.001 0.000 0.856 68 E CB -0.321 29.381 29.700 0.003 0.000 0.781 68 E HN 0.600 nan 8.360 nan 0.000 0.471 69 K N 0.116 120.521 120.400 0.007 0.000 2.059 69 K HA -0.257 4.059 4.320 -0.006 0.000 0.212 69 K C 2.129 178.737 176.600 0.014 0.000 1.050 69 K CA 1.666 57.962 56.287 0.014 0.000 0.927 69 K CB -0.395 32.116 32.500 0.018 0.000 0.714 69 K HN 0.271 nan 8.250 nan 0.000 0.447 70 A N 1.484 124.305 122.820 0.002 0.000 1.903 70 A HA -0.308 4.009 4.320 -0.006 0.000 0.219 70 A C 2.029 179.619 177.584 0.009 0.000 1.191 70 A CA 2.415 54.451 52.037 -0.001 0.000 0.638 70 A CB -0.715 18.274 19.000 -0.019 0.000 0.823 70 A HN 0.456 nan 8.150 nan 0.000 0.451 71 K N 0.169 120.572 120.400 0.003 0.000 1.969 71 K HA -0.131 4.185 4.320 -0.006 0.000 0.216 71 K C 1.649 178.258 176.600 0.016 0.000 1.048 71 K CA 2.141 58.431 56.287 0.005 0.000 0.948 71 K CB -0.767 31.732 32.500 -0.002 0.000 0.726 71 K HN 0.475 nan 8.250 nan 0.000 0.442 72 I N 0.295 120.875 120.570 0.017 0.000 2.147 72 I HA -0.381 3.785 4.170 -0.006 0.000 0.245 72 I C 2.189 178.332 176.117 0.044 0.000 1.059 72 I CA 1.648 62.961 61.300 0.022 0.000 1.320 72 I CB -0.542 37.471 38.000 0.022 0.000 1.021 72 I HN 0.057 nan 8.210 nan 0.000 0.415 73 V N 0.810 120.763 119.914 0.065 0.000 2.239 73 V HA -0.231 3.885 4.120 -0.006 0.000 0.242 73 V C 2.751 178.937 176.094 0.154 0.000 1.038 73 V CA 1.912 64.291 62.300 0.131 0.000 1.002 73 V CB -1.071 30.809 31.823 0.094 0.000 0.641 73 V HN 0.509 nan 8.190 nan 0.000 0.449 74 A N 0.075 122.945 122.820 0.083 0.000 1.958 74 A HA -0.263 4.053 4.320 -0.006 0.000 0.221 74 A C 2.357 179.980 177.584 0.065 0.000 1.178 74 A CA 2.600 54.677 52.037 0.067 0.000 0.642 74 A CB -0.879 18.137 19.000 0.028 0.000 0.816 74 A HN 0.634 nan 8.150 nan 0.000 0.453 75 A N -0.152 122.695 122.820 0.044 0.000 1.828 75 A HA -0.202 4.114 4.320 -0.006 0.000 0.215 75 A C 1.858 179.446 177.584 0.005 0.000 1.203 75 A CA 1.671 53.718 52.037 0.017 0.000 0.614 75 A CB -0.871 18.132 19.000 0.004 0.000 0.844 75 A HN 0.631 nan 8.150 nan 0.000 0.445 76 E N -1.056 119.137 120.200 -0.013 0.000 2.055 76 E HA -0.282 4.064 4.350 -0.006 0.000 0.209 76 E C 1.751 178.236 176.600 -0.192 0.000 1.036 76 E CA 2.074 58.399 56.400 -0.124 0.000 0.849 76 E CB -0.538 29.046 29.700 -0.194 0.000 0.767 76 E HN 0.786 nan 8.360 nan 0.000 0.461 77 Y N 0.102 120.384 120.300 -0.030 0.000 2.632 77 Y HA 0.086 4.632 4.550 -0.006 0.000 0.301 77 Y C 1.243 177.117 175.900 -0.043 0.000 1.172 77 Y CA 0.659 58.737 58.100 -0.038 0.000 1.328 77 Y CB 0.078 38.507 38.460 -0.051 0.000 1.016 77 Y HN 0.173 nan 8.280 nan 0.000 0.529 78 G N 0.835 109.668 108.800 0.055 0.000 2.422 78 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.290 78 G HA3 -0.163 3.794 3.960 -0.006 0.000 0.290 78 G C -0.817 174.100 174.900 0.028 0.000 1.059 78 G CA 0.038 45.153 45.100 0.025 0.000 1.242 78 G HN 0.140 nan 8.290 nan 0.000 0.520 79 V N 1.277 121.209 119.914 0.030 0.000 2.495 79 V HA 0.419 4.535 4.120 -0.006 0.000 0.298 79 V C 0.423 176.519 176.094 0.003 0.000 1.031 79 V CA -1.269 61.039 62.300 0.014 0.000 0.871 79 V CB 1.980 33.815 31.823 0.019 0.000 0.988 79 V HN 0.535 nan 8.190 nan 0.000 0.432 80 D N 7.379 127.776 120.400 -0.005 0.000 2.426 80 D HA 0.049 4.686 4.640 -0.006 0.000 0.261 80 D C -1.157 175.128 176.300 -0.025 0.000 1.245 80 D CA -1.254 52.736 54.000 -0.016 0.000 0.917 80 D CB 1.641 42.430 40.800 -0.018 0.000 1.123 80 D HN 0.337 nan 8.370 nan 0.000 0.508 81 P HA -0.148 nan 4.420 nan 0.000 0.234 81 P C 1.054 178.310 177.300 -0.073 0.000 1.162 81 P CA 0.467 63.543 63.100 -0.040 0.000 0.759 81 P CB 0.082 31.763 31.700 -0.032 0.000 0.813 82 R N 0.926 121.379 120.500 -0.078 0.000 2.313 82 R HA 0.065 4.401 4.340 -0.006 0.000 0.199 82 R C 0.888 177.074 176.300 -0.191 0.000 0.958 82 R CA 0.412 56.444 56.100 -0.114 0.000 1.047 82 R CB 0.024 30.276 30.300 -0.080 0.000 0.955 82 R HN 0.058 nan 8.270 nan 0.000 0.481 83 K N 0.413 120.713 120.400 -0.166 0.000 2.706 83 K HA 0.241 4.557 4.320 -0.006 0.000 0.203 83 K C -0.469 176.068 176.600 -0.105 0.000 1.102 83 K CA -0.163 55.997 56.287 -0.210 0.000 1.058 83 K CB 1.052 33.577 32.500 0.041 0.000 0.779 83 K HN 0.113 nan 8.250 nan 0.000 0.483 84 I N 2.796 123.281 120.570 -0.143 0.000 2.191 84 I HA 0.119 4.285 4.170 -0.006 0.000 0.289 84 I C -0.165 175.935 176.117 -0.028 0.000 1.141 84 I CA -0.492 60.792 61.300 -0.026 0.000 1.430 84 I CB -0.569 37.408 38.000 -0.039 0.000 1.497 84 I HN 0.066 nan 8.210 nan 0.000 0.636 85 Y N 2.845 123.144 120.300 -0.002 0.000 2.153 85 Y HA 0.060 4.606 4.550 -0.006 0.000 0.383 85 Y C 1.048 176.918 175.900 -0.050 0.000 1.281 85 Y CA 0.029 58.137 58.100 0.013 0.000 1.804 85 Y CB 0.240 38.756 38.460 0.092 0.000 1.546 85 Y HN 0.476 nan 8.280 nan 0.000 0.694 86 D N -2.114 118.381 120.400 0.158 0.000 2.867 86 D HA 0.092 4.728 4.640 -0.006 0.000 0.308 86 D C -1.377 174.915 176.300 -0.014 0.000 1.202 86 D CA -0.602 53.329 54.000 -0.115 0.000 1.035 86 D CB 0.260 41.012 40.800 -0.079 0.000 1.427 86 D HN 0.380 nan 8.370 nan 0.000 0.570 87 Y N 0.512 120.921 120.300 0.182 0.000 2.994 87 Y HA 0.293 4.839 4.550 -0.006 0.000 0.393 87 Y C 1.291 177.325 175.900 0.223 0.000 1.118 87 Y CA 0.214 58.465 58.100 0.251 0.000 1.906 87 Y CB -0.586 38.009 38.460 0.224 0.000 1.925 87 Y HN 0.451 nan 8.280 nan 0.000 0.446 88 S N -2.061 113.839 115.700 0.334 0.000 3.897 88 S HA -0.084 4.382 4.470 -0.006 0.000 0.214 88 S C 1.312 176.041 174.600 0.216 0.000 1.102 88 S CA 0.080 58.415 58.200 0.225 0.000 1.116 88 S CB -0.424 62.870 63.200 0.156 0.000 1.288 88 S HN 0.382 nan 8.310 nan 0.000 0.458 89 N N 2.175 121.009 118.700 0.223 0.000 2.550 89 N HA -0.009 4.728 4.740 -0.006 0.000 0.186 89 N C 1.290 176.970 175.510 0.282 0.000 1.110 89 N CA 0.627 53.808 53.050 0.218 0.000 0.912 89 N CB -0.853 37.759 38.487 0.208 0.000 0.968 89 N HN 0.456 nan 8.380 nan 0.000 0.448 90 F N 2.468 122.508 119.950 0.149 0.000 2.135 90 F HA -0.280 4.243 4.527 -0.006 0.000 0.300 90 F C 0.974 176.736 175.800 -0.065 0.000 1.074 90 F CA 1.842 59.866 58.000 0.041 0.000 1.262 90 F CB -0.558 38.535 39.000 0.155 0.000 1.013 90 F HN -0.017 nan 8.300 nan 0.000 0.489 91 D N 0.034 120.306 120.400 -0.215 0.000 2.144 91 D HA -0.222 4.414 4.640 -0.006 0.000 0.199 91 D C 2.188 178.337 176.300 -0.253 0.000 0.984 91 D CA 1.578 55.390 54.000 -0.314 0.000 0.834 91 D CB -0.361 40.372 40.800 -0.111 0.000 0.955 91 D HN 0.375 nan 8.370 nan 0.000 0.465 92 K N 1.305 121.660 120.400 -0.076 0.000 2.189 92 K HA -0.226 4.090 4.320 -0.006 0.000 0.207 92 K C 2.001 178.575 176.600 -0.042 0.000 1.046 92 K CA 1.362 57.673 56.287 0.041 0.000 0.928 92 K CB -0.459 32.214 32.500 0.288 0.000 0.720 92 K HN 0.411 nan 8.250 nan 0.000 0.458 93 I N -1.869 118.514 120.570 -0.312 0.000 2.462 93 I HA -0.288 3.878 4.170 -0.006 0.000 0.259 93 I C 2.070 178.064 176.117 -0.205 0.000 1.156 93 I CA 1.604 62.679 61.300 -0.374 0.000 1.417 93 I CB -0.740 36.885 38.000 -0.625 0.000 1.088 93 I HN 0.101 nan 8.210 nan 0.000 0.442 94 A N 1.274 123.988 122.820 -0.177 0.000 2.015 94 A HA -0.157 4.160 4.320 -0.006 0.000 0.219 94 A C 2.439 179.985 177.584 -0.064 0.000 1.163 94 A CA 1.396 53.364 52.037 -0.115 0.000 0.646 94 A CB -0.502 18.439 19.000 -0.099 0.000 0.806 94 A HN 0.412 nan 8.150 nan 0.000 0.448 95 K N 0.659 121.037 120.400 -0.037 0.000 2.002 95 K HA -0.144 4.172 4.320 -0.006 0.000 0.209 95 K C -0.090 176.506 176.600 -0.006 0.000 1.048 95 K CA 1.073 57.355 56.287 -0.008 0.000 0.930 95 K CB -0.513 32.000 32.500 0.022 0.000 0.714 95 K HN 0.394 nan 8.250 nan 0.000 0.438 96 D N 1.662 122.066 120.400 0.007 0.000 2.358 96 D HA 0.012 4.648 4.640 -0.006 0.000 0.258 96 D C -1.820 174.460 176.300 -0.033 0.000 1.223 96 D CA -1.578 52.424 54.000 0.003 0.000 0.886 96 D CB 1.282 42.106 40.800 0.040 0.000 1.120 96 D HN 0.130 nan 8.370 nan 0.000 0.482 97 P HA 0.057 nan 4.420 nan 0.000 0.257 97 P C 0.446 177.710 177.300 -0.060 0.000 1.281 97 P CA 0.217 63.290 63.100 -0.045 0.000 0.826 97 P CB 0.472 32.154 31.700 -0.030 0.000 1.237 98 K N -0.158 120.207 120.400 -0.059 0.000 2.284 98 K HA 0.187 4.504 4.320 -0.006 0.000 0.198 98 K C 1.085 177.610 176.600 -0.124 0.000 1.048 98 K CA 0.351 56.595 56.287 -0.072 0.000 0.987 98 K CB 0.116 32.591 32.500 -0.042 0.000 0.800 98 K HN 0.169 nan 8.250 nan 0.000 0.486 99 I N 3.012 123.510 120.570 -0.121 0.000 2.278 99 I HA -0.058 4.108 4.170 -0.006 0.000 0.300 99 I C 0.564 176.531 176.117 -0.249 0.000 1.174 99 I CA -0.057 61.142 61.300 -0.168 0.000 1.347 99 I CB 0.235 38.165 38.000 -0.117 0.000 1.473 99 I HN 0.149 nan 8.210 nan 0.000 0.595 100 D N 4.486 124.626 120.400 -0.433 0.000 2.084 100 D HA -0.034 4.602 4.640 -0.006 0.000 0.194 100 D C 0.852 176.878 176.300 -0.457 0.000 0.990 100 D CA 1.177 54.834 54.000 -0.572 0.000 0.826 100 D CB 0.486 40.564 40.800 -1.204 0.000 0.971 100 D HN 0.585 nan 8.370 nan 0.000 0.453 101 A N -0.221 122.249 122.820 -0.583 0.000 2.532 101 A HA 0.586 4.902 4.320 -0.006 0.000 0.290 101 A C -0.895 176.658 177.584 -0.052 0.000 1.143 101 A CA -0.549 51.355 52.037 -0.221 0.000 0.728 101 A CB 1.935 20.885 19.000 -0.084 0.000 1.317 101 A HN -0.071 nan 8.150 nan 0.000 0.414 102 V N 0.104 120.072 119.914 0.089 0.000 2.715 102 V HA 0.495 4.611 4.120 -0.006 0.000 0.310 102 V C -1.380 174.903 176.094 0.315 0.000 1.054 102 V CA -0.422 62.003 62.300 0.209 0.000 0.928 102 V CB 1.712 33.643 31.823 0.180 0.000 1.007 102 V HN 0.776 nan 8.190 nan 0.000 0.437 103 Y N 4.228 124.662 120.300 0.224 0.000 2.363 103 Y HA 0.611 5.157 4.550 -0.006 0.000 0.325 103 Y C -0.264 175.660 175.900 0.040 0.000 0.984 103 Y CA -1.192 56.999 58.100 0.152 0.000 1.248 103 Y CB 1.073 39.622 38.460 0.148 0.000 1.116 103 Y HN 0.535 nan 8.280 nan 0.000 0.470 104 I N 7.182 127.845 120.570 0.155 0.000 2.441 104 I HA 0.242 4.408 4.170 -0.006 0.000 0.287 104 I C 0.246 176.422 176.117 0.098 0.000 1.049 104 I CA 0.113 61.428 61.300 0.025 0.000 1.381 104 I CB 0.954 38.858 38.000 -0.160 0.000 1.409 104 I HN 0.603 nan 8.210 nan 0.000 0.523 105 I N 6.962 127.572 120.570 0.068 0.000 3.171 105 I HA 0.229 4.395 4.170 -0.006 0.000 0.329 105 I C -0.160 175.981 176.117 0.040 0.000 1.522 105 I CA 0.039 61.421 61.300 0.136 0.000 0.948 105 I CB 0.086 38.185 38.000 0.166 0.000 1.527 105 I HN 0.402 nan 8.210 nan 0.000 0.547 106 L N 0.843 122.028 121.223 -0.062 0.000 2.416 106 L HA 0.591 4.927 4.340 -0.006 0.000 0.263 106 L C -2.178 174.538 176.870 -0.257 0.000 1.065 106 L CA -1.939 52.768 54.840 -0.222 0.000 0.798 106 L CB 0.220 42.019 42.059 -0.433 0.000 1.267 106 L HN -0.155 nan 8.230 nan 0.000 0.467 107 P HA 0.016 nan 4.420 nan 0.000 0.270 107 P C -0.071 176.659 177.300 -0.950 0.000 1.221 107 P CA -0.095 62.061 63.100 -1.574 0.000 0.788 107 P CB 0.378 30.973 31.700 -1.841 0.000 0.904 108 N N 0.265 118.480 118.700 -0.807 0.000 2.104 108 N HA -0.142 4.595 4.740 -0.006 0.000 0.190 108 N C 1.606 176.771 175.510 -0.575 0.000 1.024 108 N CA 1.825 54.348 53.050 -0.879 0.000 0.853 108 N CB -1.021 37.349 38.487 -0.195 0.000 1.008 108 N HN 0.474 nan 8.380 nan 0.000 0.424 109 S N 0.258 115.770 115.700 -0.313 0.000 2.465 109 S HA -0.046 4.420 4.470 -0.006 0.000 0.241 109 S C 1.518 176.036 174.600 -0.137 0.000 1.000 109 S CA 0.714 58.815 58.200 -0.165 0.000 0.964 109 S CB -0.149 62.992 63.200 -0.099 0.000 0.763 109 S HN 0.106 nan 8.310 nan 0.000 0.512 110 L N 0.454 121.560 121.223 -0.195 0.000 2.728 110 L HA 0.398 4.734 4.340 -0.006 0.000 0.238 110 L C 1.819 178.747 176.870 0.097 0.000 1.143 110 L CA 0.201 55.009 54.840 -0.054 0.000 0.937 110 L CB -0.686 41.252 42.059 -0.201 0.000 1.225 110 L HN 0.365 nan 8.230 nan 0.000 0.507 111 H N -0.465 118.569 119.070 -0.060 0.000 2.321 111 H HA -0.140 4.412 4.556 -0.006 0.000 0.300 111 H C 2.155 177.515 175.328 0.053 0.000 1.087 111 H CA 1.026 57.059 56.048 -0.025 0.000 1.319 111 H CB 0.366 30.110 29.762 -0.031 0.000 1.379 111 H HN 0.433 nan 8.280 nan 0.000 0.501 112 A N 1.125 124.060 122.820 0.191 0.000 1.858 112 A HA -0.240 4.076 4.320 -0.006 0.000 0.216 112 A C 2.153 179.823 177.584 0.143 0.000 1.190 112 A CA 1.759 53.883 52.037 0.145 0.000 0.617 112 A CB -0.676 18.382 19.000 0.096 0.000 0.827 112 A HN 0.539 nan 8.150 nan 0.000 0.443 113 E N -0.921 119.360 120.200 0.135 0.000 2.072 113 E HA -0.269 4.077 4.350 -0.006 0.000 0.218 113 E C 1.639 178.253 176.600 0.022 0.000 1.051 113 E CA 2.197 58.632 56.400 0.059 0.000 0.880 113 E CB -0.366 29.371 29.700 0.063 0.000 0.783 113 E HN 0.570 nan 8.360 nan 0.000 0.473 114 F N 0.342 120.273 119.950 -0.032 0.000 2.293 114 F HA -0.001 4.522 4.527 -0.006 0.000 0.300 114 F C 2.292 178.114 175.800 0.036 0.000 1.086 114 F CA 0.811 58.785 58.000 -0.043 0.000 1.375 114 F CB -0.692 38.142 39.000 -0.276 0.000 1.045 114 F HN 0.155 nan 8.300 nan 0.000 0.516 115 A N 0.505 123.441 122.820 0.193 0.000 1.902 115 A HA -0.145 4.171 4.320 -0.006 0.000 0.217 115 A C 2.260 179.936 177.584 0.153 0.000 1.181 115 A CA 1.731 53.824 52.037 0.092 0.000 0.623 115 A CB -0.926 18.164 19.000 0.151 0.000 0.818 115 A HN 0.392 nan 8.150 nan 0.000 0.443 116 I N -1.554 119.157 120.570 0.235 0.000 2.277 116 I HA -0.157 4.009 4.170 -0.006 0.000 0.243 116 I C 2.656 178.882 176.117 0.182 0.000 1.094 116 I CA 0.892 62.354 61.300 0.271 0.000 1.393 116 I CB -0.415 37.682 38.000 0.161 0.000 1.078 116 I HN 0.220 nan 8.210 nan 0.000 0.417 117 R N 0.968 121.542 120.500 0.123 0.000 2.139 117 R HA -0.183 4.153 4.340 -0.006 0.000 0.243 117 R C 2.287 178.681 176.300 0.156 0.000 1.145 117 R CA 1.643 57.814 56.100 0.118 0.000 0.976 117 R CB -0.375 29.980 30.300 0.092 0.000 0.866 117 R HN 0.408 nan 8.270 nan 0.000 0.449 118 A N -0.407 122.551 122.820 0.230 0.000 2.021 118 A HA -0.029 4.287 4.320 -0.006 0.000 0.216 118 A C 1.630 179.169 177.584 -0.076 0.000 1.163 118 A CA 0.591 52.666 52.037 0.064 0.000 0.676 118 A CB -0.184 18.924 19.000 0.180 0.000 0.818 118 A HN 0.155 nan 8.150 nan 0.000 0.453 119 F N 0.396 120.370 119.950 0.040 0.000 2.234 119 F HA 0.072 4.595 4.527 -0.006 0.000 0.296 119 F C 1.502 177.278 175.800 -0.039 0.000 1.089 119 F CA 1.060 59.055 58.000 -0.009 0.000 1.343 119 F CB -0.042 38.956 39.000 -0.003 0.000 1.040 119 F HN 0.041 nan 8.300 nan 0.000 0.498 120 K N 0.178 120.671 120.400 0.155 0.000 3.025 120 K HA 0.285 4.602 4.320 -0.006 0.000 0.260 120 K C 0.641 177.237 176.600 -0.006 0.000 1.023 120 K CA 0.398 56.720 56.287 0.058 0.000 1.194 120 K CB -0.343 32.179 32.500 0.037 0.000 1.094 120 K HN 0.172 nan 8.250 nan 0.000 0.460 121 A N -0.718 122.092 122.820 -0.018 0.000 2.733 121 A HA 0.329 4.645 4.320 -0.006 0.000 0.232 121 A C 1.042 178.588 177.584 -0.064 0.000 1.251 121 A CA 0.200 52.187 52.037 -0.082 0.000 1.015 121 A CB 0.384 19.273 19.000 -0.186 0.000 1.291 121 A HN 0.354 nan 8.150 nan 0.000 0.595 122 G N 0.297 109.087 108.800 -0.017 0.000 2.148 122 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.254 122 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.254 122 G C -0.135 174.748 174.900 -0.028 0.000 0.981 122 G CA 0.575 45.664 45.100 -0.018 0.000 0.670 122 G HN 0.436 nan 8.290 nan 0.000 0.528 123 K N 0.781 121.153 120.400 -0.046 0.000 2.206 123 K HA 0.538 4.855 4.320 -0.006 0.000 0.264 123 K C 0.245 176.815 176.600 -0.049 0.000 0.967 123 K CA -0.919 55.342 56.287 -0.044 0.000 0.844 123 K CB 1.003 33.438 32.500 -0.107 0.000 1.099 123 K HN 0.404 nan 8.250 nan 0.000 0.441 124 H N -0.296 118.756 119.070 -0.031 0.000 2.745 124 H HA 0.199 4.752 4.556 -0.006 0.000 0.373 124 H C 0.070 175.332 175.328 -0.110 0.000 1.226 124 H CA -0.003 56.078 56.048 0.055 0.000 1.435 124 H CB 0.574 30.441 29.762 0.175 0.000 1.461 124 H HN 0.132 nan 8.280 nan 0.000 0.616 125 V N 1.938 121.850 119.914 -0.004 0.000 2.769 125 V HA 0.312 4.428 4.120 -0.006 0.000 0.312 125 V C -0.499 175.612 176.094 0.030 0.000 1.061 125 V CA -0.882 61.340 62.300 -0.129 0.000 0.931 125 V CB 1.791 33.314 31.823 -0.500 0.000 1.010 125 V HN 0.661 nan 8.190 nan 0.000 0.433 126 M N 5.032 124.599 119.600 -0.055 0.000 2.060 126 M HA 0.544 5.020 4.480 -0.006 0.000 0.275 126 M C -1.129 174.904 176.300 -0.444 0.000 0.919 126 M CA 0.145 55.306 55.300 -0.230 0.000 0.970 126 M CB 0.954 33.370 32.600 -0.307 0.000 1.670 126 M HN 0.764 nan 8.290 nan 0.000 0.440 127 C N 3.381 122.485 119.300 -0.325 0.000 2.366 127 C HA 0.689 5.146 4.460 -0.006 0.000 0.345 127 C C 0.375 175.128 174.990 -0.395 0.000 1.209 127 C CA -0.364 58.434 59.018 -0.368 0.000 2.050 127 C CB 1.071 28.644 27.740 -0.279 0.000 2.359 127 C HN 0.877 nan 8.230 nan 0.000 0.527 128 E N 1.807 121.769 120.200 -0.396 0.000 2.371 128 E HA 0.299 4.645 4.350 -0.006 0.000 0.257 128 E C -0.430 176.055 176.600 -0.191 0.000 1.134 128 E CA -0.040 56.245 56.400 -0.192 0.000 0.919 128 E CB 1.059 30.770 29.700 0.018 0.000 1.025 128 E HN 0.740 nan 8.360 nan 0.000 0.438 129 K N 1.183 121.482 120.400 -0.168 0.000 2.118 129 K HA 0.479 4.796 4.320 -0.006 0.000 0.267 129 K C -2.332 174.290 176.600 0.037 0.000 0.991 129 K CA -1.606 54.579 56.287 -0.171 0.000 0.916 129 K CB 0.354 32.620 32.500 -0.391 0.000 1.041 129 K HN 0.114 nan 8.250 nan 0.000 0.455 130 P HA -0.026 nan 4.420 nan 0.000 0.279 130 P C 0.391 177.763 177.300 0.121 0.000 1.239 130 P CA -0.483 62.633 63.100 0.026 0.000 0.789 130 P CB 1.194 32.906 31.700 0.019 0.000 0.933 131 M N 2.390 122.025 119.600 0.058 0.000 2.147 131 M HA -0.234 4.243 4.480 -0.006 0.000 0.253 131 M C 0.455 176.874 176.300 0.199 0.000 1.075 131 M CA 2.585 57.944 55.300 0.099 0.000 1.085 131 M CB -0.263 32.371 32.600 0.057 0.000 1.305 131 M HN 0.584 nan 8.290 nan 0.000 0.409 132 A N -2.091 120.795 122.820 0.111 0.000 2.515 132 A HA 0.476 4.792 4.320 -0.006 0.000 0.299 132 A C 0.300 177.892 177.584 0.014 0.000 1.179 132 A CA -0.032 52.042 52.037 0.062 0.000 0.656 132 A CB 0.211 19.248 19.000 0.063 0.000 1.306 132 A HN 0.367 nan 8.150 nan 0.000 0.459 133 T N -1.603 112.951 114.554 -0.000 0.000 3.186 133 T HA 0.517 4.864 4.350 -0.006 0.000 0.257 133 T C 0.222 174.933 174.700 0.019 0.000 1.029 133 T CA 0.705 62.812 62.100 0.011 0.000 0.916 133 T CB -1.048 67.821 68.868 0.001 0.000 1.041 133 T HN 2.093 nan 8.240 nan 0.000 0.562 134 S N -1.018 114.691 115.700 0.015 0.000 2.565 134 S HA 0.419 4.885 4.470 -0.006 0.000 0.274 134 S C 0.415 175.012 174.600 -0.005 0.000 1.144 134 S CA -0.539 57.666 58.200 0.007 0.000 0.849 134 S CB 1.223 64.425 63.200 0.004 0.000 1.103 134 S HN -0.094 nan 8.310 nan 0.000 0.455 135 V N 1.815 121.714 119.914 -0.024 0.000 2.515 135 V HA -0.022 4.095 4.120 -0.006 0.000 0.250 135 V C 2.899 178.968 176.094 -0.042 0.000 1.058 135 V CA 2.333 64.602 62.300 -0.052 0.000 1.064 135 V CB -1.546 30.218 31.823 -0.099 0.000 0.675 135 V HN 1.014 nan 8.190 nan 0.000 0.461 136 A N 0.259 123.061 122.820 -0.029 0.000 1.835 136 A HA -0.260 4.057 4.320 -0.006 0.000 0.215 136 A C 2.068 179.648 177.584 -0.008 0.000 1.199 136 A CA 2.007 54.031 52.037 -0.022 0.000 0.615 136 A CB -0.790 18.201 19.000 -0.016 0.000 0.838 136 A HN 0.502 nan 8.150 nan 0.000 0.444 137 D N -0.333 120.070 120.400 0.004 0.000 2.158 137 D HA -0.164 4.472 4.640 -0.006 0.000 0.197 137 D C 2.067 178.386 176.300 0.031 0.000 0.995 137 D CA 1.582 55.594 54.000 0.020 0.000 0.846 137 D CB -0.539 40.277 40.800 0.027 0.000 0.941 137 D HN 0.461 nan 8.370 nan 0.000 0.456 138 C N 0.444 119.758 119.300 0.023 0.000 2.413 138 C HA -0.141 4.316 4.460 -0.006 0.000 0.277 138 C C 2.743 177.748 174.990 0.024 0.000 1.265 138 C CA 0.475 59.513 59.018 0.033 0.000 1.752 138 C CB -0.806 26.944 27.740 0.018 0.000 1.998 138 C HN 0.334 nan 8.230 nan 0.000 0.489 139 Q N 1.052 120.853 119.800 0.002 0.000 2.046 139 Q HA -0.083 4.253 4.340 -0.006 0.000 0.200 139 Q C 2.391 178.388 176.000 -0.005 0.000 0.975 139 Q CA 1.606 57.404 55.803 -0.009 0.000 0.836 139 Q CB -0.359 28.364 28.738 -0.025 0.000 0.896 139 Q HN 0.544 nan 8.270 nan 0.000 0.428 140 R N -0.495 120.007 120.500 0.003 0.000 2.103 140 R HA -0.152 4.184 4.340 -0.006 0.000 0.242 140 R C 2.381 178.691 176.300 0.017 0.000 1.142 140 R CA 1.884 57.988 56.100 0.006 0.000 0.960 140 R CB -0.450 29.860 30.300 0.018 0.000 0.858 140 R HN 0.404 nan 8.270 nan 0.000 0.439 141 M N 0.133 119.763 119.600 0.050 0.000 2.159 141 M HA -0.133 4.343 4.480 -0.006 0.000 0.263 141 M C 2.203 178.523 176.300 0.034 0.000 1.063 141 M CA 1.550 56.911 55.300 0.101 0.000 1.110 141 M CB -0.186 32.496 32.600 0.138 0.000 1.374 141 M HN 0.126 nan 8.290 nan 0.000 0.411 142 I N -0.319 120.251 120.570 -0.001 0.000 2.439 142 I HA -0.241 3.926 4.170 -0.006 0.000 0.251 142 I C 1.762 177.805 176.117 -0.123 0.000 1.139 142 I CA 0.776 62.049 61.300 -0.045 0.000 1.438 142 I CB -0.612 37.381 38.000 -0.013 0.000 1.085 142 I HN 0.257 nan 8.210 nan 0.000 0.427 143 D N 1.643 121.984 120.400 -0.099 0.000 2.075 143 D HA -0.137 4.499 4.640 -0.006 0.000 0.196 143 D C 2.333 178.517 176.300 -0.195 0.000 0.985 143 D CA 1.701 55.631 54.000 -0.116 0.000 0.834 143 D CB -0.279 40.479 40.800 -0.069 0.000 0.987 143 D HN 0.275 nan 8.370 nan 0.000 0.452 144 A N 1.424 124.132 122.820 -0.187 0.000 1.958 144 A HA -0.212 4.105 4.320 -0.006 0.000 0.221 144 A C 2.328 179.520 177.584 -0.653 0.000 1.178 144 A CA 2.785 54.678 52.037 -0.239 0.000 0.642 144 A CB -0.803 18.177 19.000 -0.034 0.000 0.816 144 A HN 0.278 nan 8.150 nan 0.000 0.453 145 A N -0.546 121.625 122.820 -1.081 0.000 1.902 145 A HA -0.171 4.146 4.320 -0.006 0.000 0.217 145 A C 2.117 179.302 177.584 -0.665 0.000 1.181 145 A CA 1.838 52.905 52.037 -1.618 0.000 0.623 145 A CB -0.409 17.979 19.000 -1.020 0.000 0.818 145 A HN 0.558 nan 8.150 nan 0.000 0.443 146 K N -0.513 119.658 120.400 -0.381 0.000 2.217 146 K HA 0.073 4.389 4.320 -0.006 0.000 0.202 146 K C 2.141 178.637 176.600 -0.174 0.000 1.051 146 K CA 0.797 56.958 56.287 -0.210 0.000 0.952 146 K CB -0.186 32.231 32.500 -0.139 0.000 0.736 146 K HN 0.454 nan 8.250 nan 0.000 0.453 147 A N 1.126 123.829 122.820 -0.196 0.000 1.930 147 A HA 0.032 4.348 4.320 -0.006 0.000 0.215 147 A C 2.068 179.587 177.584 -0.109 0.000 1.176 147 A CA 1.412 53.373 52.037 -0.127 0.000 0.632 147 A CB -0.214 18.722 19.000 -0.107 0.000 0.819 147 A HN 0.260 nan 8.150 nan 0.000 0.445 148 A N -0.848 121.884 122.820 -0.146 0.000 2.302 148 A HA 0.239 4.555 4.320 -0.006 0.000 0.219 148 A C 0.771 178.305 177.584 -0.083 0.000 1.243 148 A CA 0.399 52.395 52.037 -0.069 0.000 0.856 148 A CB -1.095 17.928 19.000 0.039 0.000 0.893 148 A HN 0.684 nan 8.150 nan 0.000 0.491 149 N N -0.564 118.070 118.700 -0.109 0.000 2.707 149 N HA -0.170 4.566 4.740 -0.006 0.000 0.253 149 N C -0.638 174.806 175.510 -0.109 0.000 0.998 149 N CA 0.561 53.560 53.050 -0.086 0.000 0.751 149 N CB -0.328 38.131 38.487 -0.047 0.000 0.920 149 N HN 0.303 nan 8.380 nan 0.000 0.539 150 K N 0.748 121.058 120.400 -0.150 0.000 2.346 150 K HA 0.462 4.778 4.320 -0.006 0.000 0.238 150 K C -0.181 176.412 176.600 -0.011 0.000 1.039 150 K CA -0.478 55.653 56.287 -0.260 0.000 0.861 150 K CB 1.109 33.533 32.500 -0.127 0.000 1.278 150 K HN 0.102 nan 8.250 nan 0.000 0.460 151 K N 0.921 121.431 120.400 0.184 0.000 2.110 151 K HA 0.461 4.778 4.320 -0.006 0.000 0.263 151 K C -0.441 176.410 176.600 0.418 0.000 0.975 151 K CA -0.660 55.837 56.287 0.350 0.000 0.895 151 K CB 1.227 33.998 32.500 0.451 0.000 1.060 151 K HN 0.306 nan 8.250 nan 0.000 0.448 152 L N 4.161 125.577 121.223 0.322 0.000 2.343 152 L HA 0.469 4.805 4.340 -0.006 0.000 0.278 152 L C -1.198 175.805 176.870 0.222 0.000 0.996 152 L CA -0.564 54.477 54.840 0.336 0.000 0.831 152 L CB 1.370 43.625 42.059 0.327 0.000 1.232 152 L HN 0.693 nan 8.230 nan 0.000 0.413 153 M N 5.696 125.403 119.600 0.178 0.000 2.259 153 M HA 0.483 4.960 4.480 -0.006 0.000 0.304 153 M C -1.403 174.924 176.300 0.045 0.000 1.019 153 M CA -0.679 54.711 55.300 0.149 0.000 0.922 153 M CB 1.812 34.517 32.600 0.174 0.000 1.600 153 M HN 0.352 nan 8.290 nan 0.000 0.433 154 I N 3.278 123.873 120.570 0.042 0.000 2.440 154 I HA 0.268 4.435 4.170 -0.006 0.000 0.294 154 I C 1.177 177.158 176.117 -0.227 0.000 0.995 154 I CA -0.219 60.993 61.300 -0.147 0.000 1.306 154 I CB 1.139 39.016 38.000 -0.205 0.000 1.407 154 I HN 0.938 nan 8.210 nan 0.000 0.501 155 G N 6.219 114.821 108.800 -0.329 0.000 2.924 155 G HA2 0.035 3.991 3.960 -0.006 0.000 0.273 155 G HA3 0.035 3.991 3.960 -0.006 0.000 0.273 155 G C -0.467 174.300 174.900 -0.222 0.000 0.734 155 G CA -0.047 44.944 45.100 -0.183 0.000 2.065 155 G HN 0.433 nan 8.290 nan 0.000 0.580 156 Y N 1.500 121.759 120.300 -0.067 0.000 2.804 156 Y HA 0.175 4.721 4.550 -0.006 0.000 0.330 156 Y C 2.023 177.821 175.900 -0.170 0.000 1.092 156 Y CA -1.421 56.496 58.100 -0.305 0.000 1.315 156 Y CB 0.488 38.287 38.460 -1.102 0.000 1.188 156 Y HN 0.580 nan 8.280 nan 0.000 0.512 157 R N -1.041 119.548 120.500 0.148 0.000 2.117 157 R HA -0.173 4.163 4.340 -0.006 0.000 0.243 157 R C 1.280 177.595 176.300 0.025 0.000 1.143 157 R CA 1.933 58.098 56.100 0.108 0.000 0.968 157 R CB -1.281 28.996 30.300 -0.039 0.000 0.863 157 R HN 0.518 nan 8.270 nan 0.000 0.444 158 C N 0.893 120.222 119.300 0.048 0.000 2.430 158 C HA 0.001 4.457 4.460 -0.006 0.000 0.288 158 C C 1.937 176.856 174.990 -0.117 0.000 1.448 158 C CA 0.376 59.418 59.018 0.040 0.000 1.784 158 C CB -1.649 26.240 27.740 0.248 0.000 1.776 158 C HN 0.541 nan 8.230 nan 0.000 0.547 159 H N -2.260 116.543 119.070 -0.443 0.000 2.548 159 H HA -0.016 4.537 4.556 -0.006 0.000 0.268 159 H C 0.536 175.187 175.328 -1.129 0.000 0.975 159 H CA 0.821 56.340 56.048 -0.881 0.000 1.195 159 H CB 0.241 29.392 29.762 -1.018 0.000 1.397 159 H HN 0.572 nan 8.280 nan 0.000 0.572 160 Y N -0.487 119.810 120.300 -0.005 0.000 2.738 160 Y HA 0.162 4.709 4.550 -0.006 0.000 0.249 160 Y C -0.383 175.497 175.900 -0.033 0.000 1.153 160 Y CA -0.918 57.157 58.100 -0.042 0.000 1.165 160 Y CB 0.227 38.657 38.460 -0.050 0.000 1.235 160 Y HN -0.001 nan 8.280 nan 0.000 0.559 161 D N 1.390 121.795 120.400 0.008 0.000 2.313 161 D HA 0.218 4.854 4.640 -0.006 0.000 0.239 161 D C -1.818 174.493 176.300 0.019 0.000 1.142 161 D CA -2.045 51.962 54.000 0.012 0.000 0.847 161 D CB 1.573 42.367 40.800 -0.010 0.000 1.082 161 D HN -0.078 nan 8.370 nan 0.000 0.480 162 P HA -0.257 nan 4.420 nan 0.000 0.217 162 P C 1.578 178.898 177.300 0.033 0.000 1.162 162 P CA 1.364 64.489 63.100 0.041 0.000 0.901 162 P CB 0.087 31.819 31.700 0.052 0.000 0.793 163 M N -1.404 118.217 119.600 0.035 0.000 2.108 163 M HA -0.154 4.323 4.480 -0.006 0.000 0.261 163 M C 1.858 178.184 176.300 0.044 0.000 1.066 163 M CA 1.646 56.967 55.300 0.036 0.000 1.107 163 M CB -1.778 30.841 32.600 0.032 0.000 1.356 163 M HN 0.043 nan 8.290 nan 0.000 0.406 164 N N -0.064 118.662 118.700 0.044 0.000 2.120 164 N HA -0.138 4.598 4.740 -0.006 0.000 0.188 164 N C 1.678 177.210 175.510 0.036 0.000 1.024 164 N CA 1.070 54.165 53.050 0.075 0.000 0.852 164 N CB -0.134 38.386 38.487 0.056 0.000 1.003 164 N HN 0.264 nan 8.380 nan 0.000 0.424 165 R N 1.155 121.645 120.500 -0.017 0.000 2.096 165 R HA 0.023 4.359 4.340 -0.006 0.000 0.235 165 R C 2.086 178.393 176.300 0.012 0.000 1.127 165 R CA 0.804 56.887 56.100 -0.028 0.000 0.968 165 R CB -1.072 29.210 30.300 -0.029 0.000 0.861 165 R HN 0.227 nan 8.270 nan 0.000 0.440 166 A N 1.344 124.179 122.820 0.025 0.000 1.902 166 A HA -0.056 4.261 4.320 -0.006 0.000 0.217 166 A C 2.421 180.027 177.584 0.036 0.000 1.181 166 A CA 1.819 53.873 52.037 0.029 0.000 0.623 166 A CB -0.624 18.394 19.000 0.030 0.000 0.818 166 A HN 0.325 nan 8.150 nan 0.000 0.443 167 A N -0.461 122.391 122.820 0.053 0.000 1.883 167 A HA -0.064 4.253 4.320 -0.006 0.000 0.217 167 A C 2.243 179.862 177.584 0.058 0.000 1.186 167 A CA 1.974 54.049 52.037 0.063 0.000 0.624 167 A CB -1.091 17.972 19.000 0.104 0.000 0.822 167 A HN 0.435 nan 8.150 nan 0.000 0.444 168 V N 0.258 120.216 119.914 0.074 0.000 2.332 168 V HA -0.301 3.816 4.120 -0.006 0.000 0.248 168 V C 2.543 178.656 176.094 0.032 0.000 1.055 168 V CA 2.497 64.835 62.300 0.064 0.000 1.038 168 V CB -0.722 31.139 31.823 0.064 0.000 0.651 168 V HN 0.708 nan 8.190 nan 0.000 0.450 169 K N 0.490 120.905 120.400 0.026 0.000 1.991 169 K HA -0.232 4.085 4.320 -0.006 0.000 0.212 169 K C 2.159 178.767 176.600 0.014 0.000 1.049 169 K CA 2.224 58.522 56.287 0.019 0.000 0.932 169 K CB -0.354 32.157 32.500 0.019 0.000 0.717 169 K HN 0.513 nan 8.250 nan 0.000 0.441 170 L N -0.375 120.858 121.223 0.015 0.000 2.191 170 L HA -0.078 4.259 4.340 -0.006 0.000 0.212 170 L C 1.965 178.837 176.870 0.002 0.000 1.103 170 L CA 1.555 56.400 54.840 0.009 0.000 0.769 170 L CB -0.516 41.549 42.059 0.011 0.000 0.908 170 L HN 0.163 nan 8.230 nan 0.000 0.438 171 I N -0.723 119.847 120.570 0.001 0.000 2.233 171 I HA -0.157 4.009 4.170 -0.006 0.000 0.243 171 I C 2.645 178.752 176.117 -0.016 0.000 1.093 171 I CA 0.721 62.012 61.300 -0.015 0.000 1.380 171 I CB -0.243 37.742 38.000 -0.024 0.000 1.067 171 I HN 0.208 nan 8.210 nan 0.000 0.413 172 R N 1.308 121.804 120.500 -0.007 0.000 2.120 172 R HA -0.132 4.205 4.340 -0.006 0.000 0.234 172 R C 1.574 177.872 176.300 -0.003 0.000 1.123 172 R CA 1.081 57.178 56.100 -0.005 0.000 0.975 172 R CB -0.586 29.718 30.300 0.007 0.000 0.866 172 R HN 0.453 nan 8.270 nan 0.000 0.446 173 E N 0.129 120.329 120.200 -0.000 0.000 2.463 173 E HA -0.012 4.334 4.350 -0.006 0.000 0.191 173 E C -0.292 176.306 176.600 -0.004 0.000 1.083 173 E CA -0.108 56.292 56.400 0.000 0.000 0.872 173 E CB -0.321 29.382 29.700 0.004 0.000 0.966 173 E HN 0.235 nan 8.360 nan 0.000 0.491 174 N N 1.463 120.157 118.700 -0.009 0.000 2.727 174 N HA -0.257 4.479 4.740 -0.006 0.000 0.249 174 N C 0.488 175.991 175.510 -0.012 0.000 1.048 174 N CA 0.527 53.568 53.050 -0.014 0.000 0.714 174 N CB -0.630 37.849 38.487 -0.013 0.000 0.959 174 N HN 0.295 nan 8.380 nan 0.000 0.544 175 Q N -0.652 119.142 119.800 -0.010 0.000 2.331 175 Q HA 0.072 4.409 4.340 -0.006 0.000 0.203 175 Q C 1.391 177.384 176.000 -0.012 0.000 0.944 175 Q CA 0.809 56.607 55.803 -0.008 0.000 0.892 175 Q CB 0.237 28.973 28.738 -0.004 0.000 0.983 175 Q HN 0.626 nan 8.270 nan 0.000 0.482 176 L N -0.819 120.394 121.223 -0.018 0.000 2.585 176 L HA 0.215 4.552 4.340 -0.006 0.000 0.226 176 L C 1.071 177.926 176.870 -0.026 0.000 1.113 176 L CA 0.228 55.055 54.840 -0.023 0.000 0.876 176 L CB -0.156 41.885 42.059 -0.030 0.000 1.072 176 L HN 0.252 nan 8.230 nan 0.000 0.468 177 G N 1.135 109.920 108.800 -0.025 0.000 2.553 177 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.242 177 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.242 177 G C -0.228 174.652 174.900 -0.034 0.000 1.277 177 G CA -0.340 44.745 45.100 -0.025 0.000 0.910 177 G HN 0.178 nan 8.290 nan 0.000 0.576 178 K N 0.207 120.586 120.400 -0.034 0.000 2.368 178 K HA 0.456 4.772 4.320 -0.006 0.000 0.282 178 K C 0.618 177.186 176.600 -0.054 0.000 1.035 178 K CA -0.388 55.874 56.287 -0.042 0.000 0.973 178 K CB 0.022 32.501 32.500 -0.034 0.000 0.957 178 K HN 0.434 nan 8.250 nan 0.000 0.474 179 L N 3.579 124.758 121.223 -0.074 0.000 2.331 179 L HA 0.232 4.568 4.340 -0.006 0.000 0.278 179 L C 1.203 178.016 176.870 -0.094 0.000 1.106 179 L CA -0.104 54.678 54.840 -0.098 0.000 0.824 179 L CB 1.205 43.178 42.059 -0.144 0.000 1.142 179 L HN 0.990 nan 8.230 nan 0.000 0.443 180 G N 2.881 111.632 108.800 -0.082 0.000 2.663 180 G HA2 0.248 4.205 3.960 -0.006 0.000 0.200 180 G HA3 0.248 4.205 3.960 -0.006 0.000 0.200 180 G C -0.203 174.663 174.900 -0.056 0.000 1.114 180 G CA 0.043 45.105 45.100 -0.063 0.000 0.861 180 G HN 0.424 nan 8.290 nan 0.000 0.702 181 M N 1.562 121.125 119.600 -0.061 0.000 2.277 181 M HA 0.664 5.140 4.480 -0.006 0.000 0.282 181 M C -1.924 174.336 176.300 -0.067 0.000 1.074 181 M CA -0.617 54.662 55.300 -0.036 0.000 0.954 181 M CB 2.395 34.997 32.600 0.004 0.000 1.672 181 M HN -0.177 nan 8.290 nan 0.000 0.471 182 V N 3.578 123.439 119.914 -0.089 0.000 2.540 182 V HA 0.781 4.897 4.120 -0.006 0.000 0.302 182 V C -0.631 175.336 176.094 -0.211 0.000 1.035 182 V CA -0.478 61.730 62.300 -0.154 0.000 0.873 182 V CB 2.398 34.086 31.823 -0.225 0.000 0.992 182 V HN 0.875 nan 8.190 nan 0.000 0.428 183 T N 2.812 117.213 114.554 -0.255 0.000 2.812 183 T HA 0.630 4.976 4.350 -0.006 0.000 0.282 183 T C -0.186 174.362 174.700 -0.254 0.000 0.990 183 T CA -0.565 61.269 62.100 -0.444 0.000 0.960 183 T CB 1.501 70.110 68.868 -0.433 0.000 0.948 183 T HN 0.880 nan 8.240 nan 0.000 0.438 184 T N 0.152 114.531 114.554 -0.292 0.000 2.876 184 T HA 0.740 5.086 4.350 -0.006 0.000 0.289 184 T C -1.599 173.063 174.700 -0.063 0.000 1.014 184 T CA -0.841 61.234 62.100 -0.042 0.000 0.986 184 T CB 1.986 70.762 68.868 -0.152 0.000 1.021 184 T HN 0.380 nan 8.240 nan 0.000 0.458 185 D N 2.137 122.603 120.400 0.109 0.000 2.890 185 D HA 0.358 4.994 4.640 -0.006 0.000 0.233 185 D C -1.332 175.021 176.300 0.088 0.000 1.306 185 D CA -0.474 53.544 54.000 0.030 0.000 0.929 185 D CB 1.994 42.777 40.800 -0.028 0.000 1.512 185 D HN 0.671 nan 8.370 nan 0.000 0.568 186 N N 0.516 119.283 118.700 0.112 0.000 2.461 186 N HA 0.531 5.268 4.740 -0.006 0.000 0.284 186 N C -1.332 174.225 175.510 0.078 0.000 1.049 186 N CA -0.469 52.644 53.050 0.105 0.000 0.889 186 N CB 1.975 40.594 38.487 0.221 0.000 1.365 186 N HN 0.049 nan 8.380 nan 0.000 0.499 187 S N 0.808 116.534 115.700 0.044 0.000 2.618 187 S HA 0.687 5.154 4.470 -0.006 0.000 0.277 187 S C -1.728 172.916 174.600 0.073 0.000 1.138 187 S CA -0.836 57.401 58.200 0.063 0.000 0.844 187 S CB 2.195 65.424 63.200 0.048 0.000 1.127 187 S HN 0.405 nan 8.310 nan 0.000 0.474 188 D N 0.800 121.278 120.400 0.130 0.000 2.787 188 D HA 0.206 4.842 4.640 -0.006 0.000 0.215 188 D C -1.151 175.244 176.300 0.159 0.000 1.246 188 D CA -0.337 53.735 54.000 0.120 0.000 0.798 188 D CB 2.033 42.900 40.800 0.112 0.000 1.649 188 D HN 0.304 nan 8.370 nan 0.000 0.507 189 V N 2.327 122.303 119.914 0.103 0.000 2.521 189 V HA 0.096 4.212 4.120 -0.006 0.000 0.286 189 V C 0.781 176.904 176.094 0.048 0.000 1.034 189 V CA -0.021 62.338 62.300 0.098 0.000 1.045 189 V CB 0.649 32.513 31.823 0.067 0.000 0.974 189 V HN 0.502 nan 8.190 nan 0.000 0.480 190 M N 5.177 124.797 119.600 0.033 0.000 2.143 190 M HA 0.280 4.756 4.480 -0.006 0.000 0.348 190 M C -0.412 175.825 176.300 -0.106 0.000 1.375 190 M CA -0.266 54.960 55.300 -0.123 0.000 1.124 190 M CB 0.295 32.750 32.600 -0.241 0.000 1.669 190 M HN 0.741 nan 8.290 nan 0.000 0.469 191 D N 3.087 123.422 120.400 -0.108 0.000 2.280 191 D HA 0.163 4.799 4.640 -0.006 0.000 0.236 191 D C 0.444 176.677 176.300 -0.111 0.000 1.082 191 D CA -0.318 53.631 54.000 -0.085 0.000 0.834 191 D CB 1.102 41.874 40.800 -0.047 0.000 1.100 191 D HN 0.598 nan 8.370 nan 0.000 0.486 192 Q N 2.979 122.710 119.800 -0.115 0.000 2.373 192 Q HA 0.019 4.355 4.340 -0.006 0.000 0.206 192 Q C -0.443 175.515 176.000 -0.070 0.000 0.942 192 Q CA 0.482 56.217 55.803 -0.114 0.000 0.953 192 Q CB -0.166 28.494 28.738 -0.130 0.000 1.022 192 Q HN 0.433 nan 8.270 nan 0.000 0.502 193 N N 0.744 119.413 118.700 -0.051 0.000 2.177 193 N HA 0.038 4.775 4.740 -0.006 0.000 0.218 193 N C -0.813 174.689 175.510 -0.013 0.000 1.182 193 N CA -0.042 52.992 53.050 -0.027 0.000 0.882 193 N CB 0.813 39.287 38.487 -0.020 0.000 1.052 193 N HN 0.273 nan 8.380 nan 0.000 0.519 194 D N 1.291 121.678 120.400 -0.021 0.000 2.232 194 D HA 0.215 4.852 4.640 -0.006 0.000 0.242 194 D C -1.744 174.563 176.300 0.012 0.000 1.093 194 D CA -1.918 52.081 54.000 -0.001 0.000 0.845 194 D CB 2.708 43.502 40.800 -0.010 0.000 1.124 194 D HN -0.131 nan 8.370 nan 0.000 0.467 195 P HA -0.220 nan 4.420 nan 0.000 0.206 195 P C 1.096 178.474 177.300 0.130 0.000 1.142 195 P CA 2.365 65.516 63.100 0.085 0.000 0.946 195 P CB 0.044 31.798 31.700 0.091 0.000 0.777 196 A N -0.683 122.229 122.820 0.153 0.000 1.985 196 A HA -0.338 3.979 4.320 -0.006 0.000 0.223 196 A C 2.218 179.789 177.584 -0.021 0.000 1.189 196 A CA 2.074 54.246 52.037 0.224 0.000 0.658 196 A CB -1.351 17.764 19.000 0.190 0.000 0.820 196 A HN 0.255 nan 8.150 nan 0.000 0.464 197 Q N -0.781 118.954 119.800 -0.107 0.000 2.020 197 Q HA -0.196 4.140 4.340 -0.006 0.000 0.198 197 Q C 2.223 178.024 176.000 -0.332 0.000 0.974 197 Q CA 1.545 57.180 55.803 -0.279 0.000 0.829 197 Q CB -0.592 28.031 28.738 -0.192 0.000 0.894 197 Q HN 0.851 nan 8.270 nan 0.000 0.433 198 Q N 0.241 119.959 119.800 -0.136 0.000 2.165 198 Q HA -0.215 4.121 4.340 -0.006 0.000 0.215 198 Q C 1.976 177.963 176.000 -0.022 0.000 1.010 198 Q CA 2.031 57.797 55.803 -0.061 0.000 0.896 198 Q CB -0.537 28.223 28.738 0.036 0.000 0.956 198 Q HN 0.670 nan 8.270 nan 0.000 0.413 199 W N 0.293 121.580 121.300 -0.023 0.000 2.595 199 W HA 0.003 4.660 4.660 -0.006 0.000 0.257 199 W C 0.996 177.508 176.519 -0.011 0.000 1.267 199 W CA 0.295 57.628 57.345 -0.019 0.000 1.300 199 W CB -0.431 29.016 29.460 -0.021 0.000 1.120 199 W HN 0.049 nan 8.180 nan 0.000 0.618 200 R N 0.925 121.012 120.500 -0.689 0.000 2.280 200 R HA 0.062 4.398 4.340 -0.006 0.000 0.207 200 R C 2.033 178.203 176.300 -0.217 0.000 1.043 200 R CA 0.644 56.369 56.100 -0.626 0.000 1.006 200 R CB -0.143 29.692 30.300 -0.775 0.000 0.885 200 R HN 0.292 nan 8.270 nan 0.000 0.467 201 L N -0.277 120.852 121.223 -0.157 0.000 2.585 201 L HA 0.143 4.479 4.340 -0.006 0.000 0.226 201 L C 0.950 177.818 176.870 -0.004 0.000 1.113 201 L CA 0.072 54.868 54.840 -0.073 0.000 0.876 201 L CB 0.082 42.069 42.059 -0.120 0.000 1.072 201 L HN -0.001 nan 8.230 nan 0.000 0.468 202 R N 0.399 120.918 120.500 0.031 0.000 2.265 202 R HA 0.159 4.495 4.340 -0.006 0.000 0.319 202 R C 1.116 177.458 176.300 0.070 0.000 1.006 202 R CA -0.412 55.721 56.100 0.055 0.000 0.880 202 R CB 1.389 31.738 30.300 0.081 0.000 1.077 202 R HN -0.105 nan 8.270 nan 0.000 0.454 203 R N 2.834 123.358 120.500 0.040 0.000 2.103 203 R HA -0.241 4.095 4.340 -0.006 0.000 0.234 203 R C 1.527 177.852 176.300 0.042 0.000 1.132 203 R CA 2.603 58.719 56.100 0.027 0.000 0.925 203 R CB -0.359 29.939 30.300 -0.003 0.000 0.842 203 R HN 0.834 nan 8.270 nan 0.000 0.430 204 E N -0.392 119.830 120.200 0.036 0.000 2.130 204 E HA -0.223 4.124 4.350 -0.006 0.000 0.196 204 E C 1.932 178.562 176.600 0.050 0.000 0.998 204 E CA 1.652 58.071 56.400 0.032 0.000 0.806 204 E CB -0.127 29.585 29.700 0.021 0.000 0.738 204 E HN 0.415 nan 8.360 nan 0.000 0.459 205 L N -0.194 121.088 121.223 0.098 0.000 2.034 205 L HA -0.056 4.281 4.340 -0.006 0.000 0.203 205 L C 2.615 179.645 176.870 0.267 0.000 1.074 205 L CA 1.111 56.040 54.840 0.148 0.000 0.748 205 L CB -0.340 41.871 42.059 0.254 0.000 0.905 205 L HN 0.184 nan 8.230 nan 0.000 0.439 206 A N -0.681 122.360 122.820 0.368 0.000 1.975 206 A HA 0.167 4.483 4.320 -0.006 0.000 0.215 206 A C 1.686 179.387 177.584 0.195 0.000 1.170 206 A CA 0.923 53.193 52.037 0.388 0.000 0.656 206 A CB -0.552 18.546 19.000 0.164 0.000 0.821 206 A HN 0.548 nan 8.150 nan 0.000 0.449 207 G N -1.928 106.944 108.800 0.119 0.000 2.198 207 G HA2 0.336 4.293 3.960 -0.006 0.000 0.257 207 G HA3 0.336 4.293 3.960 -0.006 0.000 0.257 207 G C 0.968 175.919 174.900 0.085 0.000 1.042 207 G CA 0.624 45.769 45.100 0.074 0.000 0.791 207 G HN 2.346 nan 8.290 nan 0.000 0.502 208 G N -2.560 106.281 108.800 0.070 0.000 2.340 208 G HA2 0.599 4.556 3.960 -0.006 0.000 0.527 208 G HA3 0.599 4.556 3.960 -0.006 0.000 0.527 208 G C 0.525 175.506 174.900 0.135 0.000 1.381 208 G CA 0.604 45.750 45.100 0.077 0.000 1.001 208 G HN 1.754 nan 8.290 nan 0.000 0.626 209 G N -0.708 108.181 108.800 0.148 0.000 2.882 209 G HA2 0.622 4.579 3.960 -0.006 0.000 0.164 209 G HA3 0.622 4.579 3.960 -0.006 0.000 0.164 209 G C 1.922 176.738 174.900 -0.139 0.000 1.429 209 G CA 1.278 46.469 45.100 0.151 0.000 1.059 209 G HN 2.099 nan 8.290 nan 0.000 0.581 210 S N -0.546 114.718 115.700 -0.726 0.000 2.413 210 S HA -0.234 4.232 4.470 -0.006 0.000 0.237 210 S C 2.309 176.699 174.600 -0.351 0.000 1.044 210 S CA 1.879 59.486 58.200 -0.987 0.000 1.024 210 S CB -0.438 62.227 63.200 -0.893 0.000 0.829 210 S HN 0.508 nan 8.310 nan 0.000 0.475 211 L N 0.475 121.578 121.223 -0.200 0.000 2.056 211 L HA 0.126 4.462 4.340 -0.006 0.000 0.207 211 L C 2.480 179.201 176.870 -0.248 0.000 1.078 211 L CA 1.694 56.369 54.840 -0.274 0.000 0.749 211 L CB -0.691 41.092 42.059 -0.461 0.000 0.901 211 L HN 0.223 nan 8.230 nan 0.000 0.433 212 M N -0.569 118.960 119.600 -0.118 0.000 2.077 212 M HA -0.173 4.303 4.480 -0.006 0.000 0.261 212 M C 2.081 178.349 176.300 -0.053 0.000 1.070 212 M CA 1.958 57.224 55.300 -0.057 0.000 1.125 212 M CB -1.178 31.463 32.600 0.068 0.000 1.339 212 M HN 0.386 nan 8.290 nan 0.000 0.409 213 D N 0.177 120.564 120.400 -0.021 0.000 2.091 213 D HA -0.081 4.555 4.640 -0.006 0.000 0.199 213 D C 1.775 178.094 176.300 0.032 0.000 0.980 213 D CA 1.514 55.533 54.000 0.032 0.000 0.831 213 D CB 0.168 41.064 40.800 0.160 0.000 0.987 213 D HN 0.504 nan 8.370 nan 0.000 0.460 214 I N -4.546 116.049 120.570 0.041 0.000 4.433 214 I HA 0.457 4.624 4.170 -0.006 0.000 0.322 214 I C 2.031 178.286 176.117 0.229 0.000 1.284 214 I CA 0.132 61.569 61.300 0.228 0.000 1.269 214 I CB -0.010 38.141 38.000 0.251 0.000 1.219 214 I HN -0.016 nan 8.210 nan 0.000 0.436 215 G N 2.185 111.028 108.800 0.072 0.000 2.509 215 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.218 215 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.218 215 G C 1.585 176.505 174.900 0.033 0.000 1.124 215 G CA 0.791 45.985 45.100 0.157 0.000 0.776 215 G HN 0.511 nan 8.290 nan 0.000 0.547 216 I N -0.837 119.673 120.570 -0.099 0.000 2.361 216 I HA -0.171 3.996 4.170 -0.006 0.000 0.251 216 I C 2.224 178.317 176.117 -0.041 0.000 1.133 216 I CA 1.047 62.250 61.300 -0.161 0.000 1.413 216 I CB 0.032 37.908 38.000 -0.207 0.000 1.073 216 I HN 0.242 nan 8.210 nan 0.000 0.424 217 Y N 0.836 121.223 120.300 0.145 0.000 2.224 217 Y HA -0.138 4.408 4.550 -0.006 0.000 0.289 217 Y C 2.569 178.611 175.900 0.238 0.000 1.146 217 Y CA 1.533 59.778 58.100 0.240 0.000 1.182 217 Y CB -1.166 37.467 38.460 0.288 0.000 0.983 217 Y HN 0.200 nan 8.280 nan 0.000 0.524 218 G N -0.437 108.590 108.800 0.378 0.000 2.394 218 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.215 218 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.215 218 G C 1.629 176.471 174.900 -0.097 0.000 1.165 218 G CA 0.853 45.966 45.100 0.022 0.000 0.784 218 G HN 0.309 nan 8.290 nan 0.000 0.535 219 L N 1.412 122.673 121.223 0.065 0.000 1.970 219 L HA -0.073 4.263 4.340 -0.006 0.000 0.212 219 L C 2.274 179.082 176.870 -0.103 0.000 1.071 219 L CA 2.404 57.228 54.840 -0.026 0.000 0.751 219 L CB -0.868 41.060 42.059 -0.218 0.000 0.889 219 L HN 0.262 nan 8.230 nan 0.000 0.432 220 N N -0.415 118.228 118.700 -0.096 0.000 2.205 220 N HA -0.160 4.577 4.740 -0.006 0.000 0.186 220 N C 1.727 177.075 175.510 -0.270 0.000 1.015 220 N CA 1.370 54.366 53.050 -0.091 0.000 0.862 220 N CB -0.170 38.270 38.487 -0.078 0.000 0.986 220 N HN 0.575 nan 8.380 nan 0.000 0.429 221 G N -0.314 108.215 108.800 -0.452 0.000 2.394 221 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.214 221 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.214 221 G C 1.510 175.831 174.900 -0.966 0.000 1.176 221 G CA 1.208 45.667 45.100 -1.069 0.000 0.786 221 G HN 0.321 nan 8.290 nan 0.000 0.533 222 T N 0.809 114.986 114.554 -0.627 0.000 2.737 222 T HA -0.124 4.222 4.350 -0.006 0.000 0.269 222 T C 2.483 176.959 174.700 -0.373 0.000 1.040 222 T CA 1.332 63.168 62.100 -0.441 0.000 1.142 222 T CB -0.127 68.622 68.868 -0.198 0.000 0.861 222 T HN 0.290 nan 8.240 nan 0.000 0.456 223 R N 0.383 120.732 120.500 -0.251 0.000 2.062 223 R HA -0.064 4.272 4.340 -0.006 0.000 0.231 223 R C 2.456 178.615 176.300 -0.234 0.000 1.136 223 R CA 1.721 57.760 56.100 -0.103 0.000 0.948 223 R CB -0.525 29.857 30.300 0.136 0.000 0.845 223 R HN 0.665 nan 8.270 nan 0.000 0.430 224 Y N -0.432 119.861 120.300 -0.012 0.000 2.561 224 Y HA 0.129 4.676 4.550 -0.006 0.000 0.291 224 Y C 1.586 177.407 175.900 -0.132 0.000 1.141 224 Y CA 0.290 58.392 58.100 0.003 0.000 1.303 224 Y CB -0.501 38.001 38.460 0.070 0.000 1.015 224 Y HN -0.069 nan 8.280 nan 0.000 0.547 225 L N -0.362 120.720 121.223 -0.235 0.000 2.168 225 L HA 0.003 4.339 4.340 -0.006 0.000 0.203 225 L C 2.291 179.023 176.870 -0.230 0.000 1.078 225 L CA 0.591 55.337 54.840 -0.157 0.000 0.780 225 L CB -0.257 41.657 42.059 -0.242 0.000 0.939 225 L HN 0.245 nan 8.230 nan 0.000 0.451 226 L N -0.437 120.565 121.223 -0.369 0.000 2.156 226 L HA 0.026 4.363 4.340 -0.006 0.000 0.208 226 L C 1.313 177.952 176.870 -0.385 0.000 1.095 226 L CA 0.870 55.456 54.840 -0.423 0.000 0.770 226 L CB -0.555 41.091 42.059 -0.689 0.000 0.914 226 L HN 0.521 nan 8.230 nan 0.000 0.439 227 G N 1.029 109.514 108.800 -0.526 0.000 2.182 227 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.248 227 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.248 227 G C -0.017 174.492 174.900 -0.653 0.000 1.042 227 G CA 0.514 45.222 45.100 -0.654 0.000 0.775 227 G HN 0.563 nan 8.290 nan 0.000 0.501 228 E N -1.920 117.886 120.200 -0.656 0.000 2.442 228 E HA 0.647 4.993 4.350 -0.006 0.000 0.278 228 E C -1.371 175.339 176.600 0.183 0.000 1.082 228 E CA -1.241 55.080 56.400 -0.132 0.000 0.861 228 E CB 0.787 30.508 29.700 0.035 0.000 1.462 228 E HN -0.000 nan 8.360 nan 0.000 0.458 229 E N 0.918 121.295 120.200 0.296 0.000 2.212 229 E HA 0.408 4.755 4.350 -0.006 0.000 0.270 229 E C -2.357 174.050 176.600 -0.321 0.000 0.956 229 E CA -2.147 54.346 56.400 0.154 0.000 0.825 229 E CB 1.871 31.651 29.700 0.134 0.000 1.167 229 E HN 0.317 nan 8.360 nan 0.000 0.400 230 P HA 0.194 nan 4.420 nan 0.000 0.287 230 P C 0.713 177.592 177.300 -0.701 0.000 1.281 230 P CA -0.084 62.263 63.100 -1.255 0.000 0.781 230 P CB 0.606 31.717 31.700 -0.982 0.000 0.903 231 I N 0.481 120.717 120.570 -0.557 0.000 2.703 231 I HA 0.254 4.421 4.170 -0.006 0.000 0.259 231 I C 0.681 176.597 176.117 -0.336 0.000 1.151 231 I CA 0.584 61.654 61.300 -0.383 0.000 1.470 231 I CB 0.041 37.900 38.000 -0.234 0.000 1.112 231 I HN 0.230 nan 8.210 nan 0.000 0.437 232 E N 0.902 120.919 120.200 -0.305 0.000 2.266 232 E HA 0.667 5.013 4.350 -0.006 0.000 0.268 232 E C -1.602 174.886 176.600 -0.187 0.000 0.879 232 E CA -0.737 55.540 56.400 -0.205 0.000 0.762 232 E CB 3.038 32.661 29.700 -0.128 0.000 1.199 232 E HN 0.027 nan 8.360 nan 0.000 0.422 233 V N 3.727 123.566 119.914 -0.125 0.000 2.789 233 V HA 0.612 4.728 4.120 -0.006 0.000 0.311 233 V C -0.649 175.443 176.094 -0.003 0.000 1.073 233 V CA -0.665 61.596 62.300 -0.065 0.000 0.921 233 V CB 2.175 33.942 31.823 -0.093 0.000 1.009 233 V HN 0.693 nan 8.190 nan 0.000 0.426 234 R N 1.785 122.316 120.500 0.050 0.000 2.698 234 R HA 0.914 5.250 4.340 -0.006 0.000 0.275 234 R C -1.091 175.293 176.300 0.140 0.000 1.001 234 R CA -0.516 55.629 56.100 0.076 0.000 0.896 234 R CB 2.449 32.783 30.300 0.056 0.000 1.218 234 R HN 0.903 nan 8.270 nan 0.000 0.462 235 A N 1.370 124.283 122.820 0.155 0.000 2.586 235 A HA 0.660 4.976 4.320 -0.006 0.000 0.290 235 A C -2.280 175.457 177.584 0.255 0.000 1.086 235 A CA -0.553 51.614 52.037 0.217 0.000 0.665 235 A CB 1.766 20.894 19.000 0.213 0.000 1.279 235 A HN 0.650 nan 8.150 nan 0.000 0.423 236 Y N -0.227 120.148 120.300 0.125 0.000 2.519 236 Y HA 0.698 5.244 4.550 -0.006 0.000 0.336 236 Y C -0.675 175.304 175.900 0.131 0.000 1.089 236 Y CA 0.083 58.247 58.100 0.107 0.000 1.025 236 Y CB 2.049 40.555 38.460 0.075 0.000 1.318 236 Y HN 1.106 nan 8.280 nan 0.000 0.452 237 T N 5.375 119.443 114.554 -0.810 0.000 2.916 237 T HA 0.565 4.912 4.350 -0.006 0.000 0.298 237 T C -2.464 171.856 174.700 -0.635 0.000 1.031 237 T CA -0.326 61.459 62.100 -0.524 0.000 0.993 237 T CB 0.785 69.540 68.868 -0.188 0.000 1.045 237 T HN 0.612 nan 8.240 nan 0.000 0.454 238 Y N 2.356 122.397 120.300 -0.432 0.000 2.457 238 Y HA 0.683 5.230 4.550 -0.005 0.000 0.343 238 Y C -1.035 174.776 175.900 -0.148 0.000 0.994 238 Y CA -0.434 57.523 58.100 -0.238 0.000 1.031 238 Y CB 2.168 40.588 38.460 -0.067 0.000 1.246 238 Y HN 0.687 nan 8.280 nan 0.000 0.449 239 S N 4.016 119.187 115.700 -0.882 0.000 2.540 239 S HA 0.161 4.627 4.470 -0.006 0.000 0.275 239 S C -1.808 172.412 174.600 -0.632 0.000 1.123 239 S CA -0.897 56.970 58.200 -0.554 0.000 0.907 239 S CB 1.466 64.490 63.200 -0.294 0.000 1.081 239 S HN 0.722 nan 8.310 nan 0.000 0.476 240 D N 3.586 123.899 120.400 -0.145 0.000 2.451 240 D HA 0.077 4.713 4.640 -0.006 0.000 0.254 240 D C -1.025 175.273 176.300 -0.003 0.000 1.204 240 D CA -1.396 52.613 54.000 0.014 0.000 0.896 240 D CB 1.009 41.918 40.800 0.182 0.000 1.136 240 D HN 0.148 nan 8.370 nan 0.000 0.499 241 P HA -0.124 nan 4.420 nan 0.000 0.221 241 P C 0.381 177.688 177.300 0.012 0.000 1.145 241 P CA 0.756 63.844 63.100 -0.020 0.000 0.795 241 P CB 0.458 32.154 31.700 -0.008 0.000 0.775 242 N N -0.451 118.268 118.700 0.031 0.000 2.280 242 N HA -0.011 4.726 4.740 -0.006 0.000 0.192 242 N C 0.359 175.872 175.510 0.005 0.000 1.109 242 N CA 0.327 53.389 53.050 0.021 0.000 0.855 242 N CB -0.047 38.458 38.487 0.030 0.000 0.974 242 N HN 0.212 nan 8.380 nan 0.000 0.482 243 D N 1.344 121.755 120.400 0.018 0.000 2.339 243 D HA 0.066 4.702 4.640 -0.006 0.000 0.241 243 D C 0.314 176.513 176.300 -0.168 0.000 1.183 243 D CA -0.132 53.834 54.000 -0.057 0.000 0.859 243 D CB 1.134 41.944 40.800 0.017 0.000 1.067 243 D HN -0.031 nan 8.370 nan 0.000 0.484 244 E N 2.515 122.611 120.200 -0.174 0.000 2.331 244 E HA -0.167 4.179 4.350 -0.006 0.000 0.199 244 E C 1.599 178.031 176.600 -0.279 0.000 1.008 244 E CA 0.901 57.196 56.400 -0.175 0.000 0.843 244 E CB 0.021 29.645 29.700 -0.127 0.000 0.761 244 E HN 0.456 nan 8.360 nan 0.000 0.507 245 R N -0.317 119.861 120.500 -0.536 0.000 2.189 245 R HA 0.011 4.347 4.340 -0.006 0.000 0.218 245 R C 0.254 176.162 176.300 -0.653 0.000 1.074 245 R CA 0.717 56.385 56.100 -0.720 0.000 0.991 245 R CB 0.033 29.670 30.300 -1.105 0.000 0.883 245 R HN 0.155 nan 8.270 nan 0.000 0.457 246 F N -0.879 119.055 119.950 -0.027 0.000 2.928 246 F HA 0.251 4.775 4.527 -0.006 0.000 0.337 246 F C 1.028 176.803 175.800 -0.042 0.000 1.259 246 F CA -0.958 57.029 58.000 -0.022 0.000 1.267 246 F CB 0.261 39.250 39.000 -0.017 0.000 0.986 246 F HN -0.288 nan 8.300 nan 0.000 0.507 247 V N -0.161 119.774 119.914 0.034 0.000 2.719 247 V HA -0.121 3.996 4.120 -0.006 0.000 0.252 247 V C 1.601 177.703 176.094 0.014 0.000 1.065 247 V CA 1.888 64.195 62.300 0.011 0.000 1.086 247 V CB -0.184 31.626 31.823 -0.021 0.000 0.700 247 V HN 0.447 nan 8.190 nan 0.000 0.467 248 E N -0.420 119.794 120.200 0.025 0.000 2.367 248 E HA 0.149 4.495 4.350 -0.006 0.000 0.204 248 E C 0.558 177.165 176.600 0.012 0.000 0.840 248 E CA 0.367 56.772 56.400 0.008 0.000 1.051 248 E CB 0.825 30.528 29.700 0.005 0.000 1.051 248 E HN 0.516 nan 8.360 nan 0.000 0.509 249 V N 0.680 120.637 119.914 0.072 0.000 3.211 249 V HA 0.375 4.491 4.120 -0.006 0.000 0.319 249 V C -0.086 176.086 176.094 0.129 0.000 1.096 249 V CA -1.067 61.288 62.300 0.092 0.000 1.029 249 V CB 1.667 33.594 31.823 0.174 0.000 1.137 249 V HN 0.100 nan 8.190 nan 0.000 0.453 250 E N 0.673 120.912 120.200 0.064 0.000 2.214 250 E HA 0.287 4.634 4.350 -0.006 0.000 0.274 250 E C -0.302 176.199 176.600 -0.164 0.000 0.977 250 E CA -0.318 56.054 56.400 -0.047 0.000 0.827 250 E CB 2.053 31.711 29.700 -0.070 0.000 1.130 250 E HN 0.754 nan 8.360 nan 0.000 0.394 251 D N 2.691 122.745 120.400 -0.577 0.000 2.178 251 D HA -0.027 4.609 4.640 -0.006 0.000 0.217 251 D C -0.221 175.854 176.300 -0.375 0.000 0.992 251 D CA 1.063 54.521 54.000 -0.904 0.000 0.895 251 D CB 0.388 40.195 40.800 -1.655 0.000 1.031 251 D HN 0.348 nan 8.370 nan 0.000 0.453 252 R N -0.281 120.066 120.500 -0.255 0.000 2.589 252 R HA 0.666 5.002 4.340 -0.006 0.000 0.293 252 R C -0.798 175.483 176.300 -0.032 0.000 0.963 252 R CA -0.538 55.508 56.100 -0.091 0.000 0.905 252 R CB 2.475 32.764 30.300 -0.017 0.000 1.144 252 R HN 0.221 nan 8.270 nan 0.000 0.459 253 I N 2.971 123.578 120.570 0.061 0.000 2.656 253 I HA 0.481 4.647 4.170 -0.006 0.000 0.292 253 I C -1.440 174.827 176.117 0.251 0.000 1.144 253 I CA -0.828 60.559 61.300 0.144 0.000 1.038 253 I CB 1.468 39.581 38.000 0.189 0.000 1.244 253 I HN 0.577 nan 8.210 nan 0.000 0.420 254 I N 6.907 127.605 120.570 0.213 0.000 2.433 254 I HA 0.458 4.624 4.170 -0.006 0.000 0.292 254 I C -1.469 174.777 176.117 0.214 0.000 1.001 254 I CA -0.424 60.923 61.300 0.079 0.000 1.119 254 I CB 1.575 39.612 38.000 0.062 0.000 1.289 254 I HN 0.605 nan 8.210 nan 0.000 0.438 255 W N 6.176 127.497 121.300 0.036 0.000 3.022 255 W HA 0.644 5.301 4.660 -0.005 0.000 0.335 255 W C -1.493 175.047 176.519 0.035 0.000 1.133 255 W CA -0.748 56.608 57.345 0.018 0.000 1.219 255 W CB 0.751 30.191 29.460 -0.033 0.000 1.409 255 W HN 0.360 nan 8.180 nan 0.000 0.507 256 Q N 4.607 124.503 119.800 0.160 0.000 2.365 256 Q HA 0.663 4.999 4.340 -0.006 0.000 0.269 256 Q C -1.414 174.660 176.000 0.123 0.000 1.061 256 Q CA -0.588 55.273 55.803 0.097 0.000 0.816 256 Q CB 2.095 30.862 28.738 0.049 0.000 1.325 256 Q HN 0.932 nan 8.270 nan 0.000 0.446 257 M N 2.421 122.096 119.600 0.125 0.000 2.550 257 M HA 0.570 5.046 4.480 -0.006 0.000 0.292 257 M C -0.723 175.626 176.300 0.081 0.000 1.221 257 M CA -0.827 54.503 55.300 0.050 0.000 0.873 257 M CB 3.209 35.825 32.600 0.027 0.000 1.727 257 M HN 0.557 nan 8.290 nan 0.000 0.459 258 R N 0.923 121.384 120.500 -0.065 0.000 2.670 258 R HA 0.787 5.124 4.340 -0.006 0.000 0.289 258 R C -1.965 174.272 176.300 -0.105 0.000 0.965 258 R CA -0.331 55.793 56.100 0.041 0.000 0.899 258 R CB 1.587 31.883 30.300 -0.006 0.000 1.173 258 R HN 0.550 nan 8.270 nan 0.000 0.456 259 F N 1.456 121.368 119.950 -0.062 0.000 2.557 259 F HA 0.456 4.979 4.527 -0.006 0.000 0.336 259 F C 1.591 177.356 175.800 -0.059 0.000 1.058 259 F CA -1.191 56.767 58.000 -0.070 0.000 0.988 259 F CB 1.109 40.061 39.000 -0.080 0.000 1.275 259 F HN 0.544 nan 8.300 nan 0.000 0.488 260 R N 0.709 121.280 120.500 0.118 0.000 2.096 260 R HA -0.181 4.156 4.340 -0.006 0.000 0.240 260 R C 2.136 178.469 176.300 0.054 0.000 1.139 260 R CA 2.323 58.456 56.100 0.053 0.000 0.952 260 R CB -0.598 29.728 30.300 0.043 0.000 0.854 260 R HN 0.748 nan 8.270 nan 0.000 0.436 261 S N -1.855 113.886 115.700 0.067 0.000 2.440 261 S HA 0.010 4.476 4.470 -0.006 0.000 0.238 261 S C 1.574 176.186 174.600 0.021 0.000 1.010 261 S CA 1.024 59.240 58.200 0.026 0.000 0.972 261 S CB -0.151 63.045 63.200 -0.005 0.000 0.774 261 S HN 0.698 nan 8.310 nan 0.000 0.501 262 G N 0.426 109.256 108.800 0.049 0.000 2.201 262 G HA2 0.024 3.980 3.960 -0.006 0.000 0.212 262 G HA3 0.024 3.980 3.960 -0.006 0.000 0.212 262 G C 0.211 175.132 174.900 0.035 0.000 0.994 262 G CA -0.096 45.025 45.100 0.035 0.000 0.644 262 G HN 1.224 nan 8.290 nan 0.000 0.508 263 A N 0.206 123.039 122.820 0.020 0.000 2.425 263 A HA 0.756 5.073 4.320 -0.006 0.000 0.242 263 A C 0.411 178.031 177.584 0.060 0.000 1.077 263 A CA 0.439 52.456 52.037 -0.034 0.000 0.781 263 A CB 0.369 19.259 19.000 -0.184 0.000 1.020 263 A HN 0.916 nan 8.150 nan 0.000 0.494 264 L N 0.825 122.065 121.223 0.029 0.000 2.279 264 L HA 0.772 5.108 4.340 -0.006 0.000 0.262 264 L C 0.266 177.178 176.870 0.069 0.000 1.019 264 L CA -0.536 54.365 54.840 0.101 0.000 0.823 264 L CB 2.373 44.468 42.059 0.060 0.000 1.358 264 L HN 0.905 nan 8.230 nan 0.000 0.432 265 S N -0.987 114.790 115.700 0.130 0.000 2.537 265 S HA 0.638 5.104 4.470 -0.006 0.000 0.271 265 S C -1.386 173.274 174.600 0.100 0.000 1.148 265 S CA -0.891 57.357 58.200 0.081 0.000 0.868 265 S CB 1.615 64.855 63.200 0.066 0.000 1.115 265 S HN 0.814 nan 8.310 nan 0.000 0.461 266 H N -0.541 118.443 119.070 -0.145 0.000 2.782 266 H HA 0.870 5.423 4.556 -0.006 0.000 0.347 266 H C -0.121 174.966 175.328 -0.402 0.000 1.038 266 H CA -0.859 55.039 56.048 -0.251 0.000 1.255 266 H CB 1.414 31.069 29.762 -0.178 0.000 1.623 266 H HN 0.988 nan 8.280 nan 0.000 0.525 267 G N 0.864 109.188 108.800 -0.794 0.000 2.766 267 G HA2 0.805 4.761 3.960 -0.006 0.000 0.288 267 G HA3 0.805 4.761 3.960 -0.006 0.000 0.288 267 G C -1.620 172.426 174.900 -1.424 0.000 1.408 267 G CA -0.728 43.749 45.100 -1.038 0.000 0.852 267 G HN 1.071 nan 8.290 nan 0.000 0.487 268 A N -0.710 121.450 122.820 -1.101 0.000 2.608 268 A HA 0.882 5.199 4.320 -0.006 0.000 0.292 268 A C -0.458 177.069 177.584 -0.094 0.000 1.066 268 A CA 0.178 51.824 52.037 -0.652 0.000 0.676 268 A CB 1.239 20.074 19.000 -0.275 0.000 1.277 268 A HN 2.165 nan 8.150 nan 0.000 0.413 269 S N -0.121 115.687 115.700 0.180 0.000 2.570 269 S HA 0.898 5.364 4.470 -0.006 0.000 0.286 269 S C -0.498 174.114 174.600 0.020 0.000 1.099 269 S CA -0.183 58.105 58.200 0.147 0.000 0.913 269 S CB 1.715 65.023 63.200 0.180 0.000 1.085 269 S HN 2.041 nan 8.310 nan 0.000 0.480 270 S N 0.518 116.208 115.700 -0.017 0.000 2.546 270 S HA 0.640 5.106 4.470 -0.006 0.000 0.274 270 S C -1.494 173.140 174.600 0.057 0.000 1.121 270 S CA -0.487 57.702 58.200 -0.019 0.000 0.887 270 S CB 1.112 64.326 63.200 0.024 0.000 1.094 270 S HN 0.724 nan 8.310 nan 0.000 0.474 271 Y N 2.212 122.498 120.300 -0.023 0.000 2.531 271 Y HA 0.314 4.860 4.550 -0.006 0.000 0.249 271 Y C 1.807 177.800 175.900 0.155 0.000 1.168 271 Y CA 0.013 58.153 58.100 0.066 0.000 1.226 271 Y CB 0.536 39.068 38.460 0.119 0.000 1.177 271 Y HN 0.751 nan 8.280 nan 0.000 0.527 272 S N -2.061 113.784 115.700 0.242 0.000 2.780 272 S HA 0.207 4.674 4.470 -0.006 0.000 0.248 272 S C 0.311 174.997 174.600 0.142 0.000 1.036 272 S CA -0.061 58.279 58.200 0.232 0.000 1.061 272 S CB -0.255 63.099 63.200 0.258 0.000 1.037 272 S HN 0.130 nan 8.310 nan 0.000 0.584 273 T N 0.582 115.204 114.554 0.114 0.000 2.887 273 T HA 0.654 5.001 4.350 -0.006 0.000 0.288 273 T C 0.204 174.946 174.700 0.070 0.000 1.021 273 T CA -0.255 61.891 62.100 0.077 0.000 1.000 273 T CB 1.293 70.194 68.868 0.056 0.000 1.034 273 T HN 0.314 nan 8.240 nan 0.000 0.467 274 T N 0.446 115.030 114.554 0.050 0.000 2.680 274 T HA 0.228 4.574 4.350 -0.006 0.000 0.314 274 T C 0.497 175.213 174.700 0.027 0.000 1.045 274 T CA -0.528 61.595 62.100 0.039 0.000 1.025 274 T CB -0.671 68.214 68.868 0.028 0.000 1.000 274 T HN 0.794 nan 8.240 nan 0.000 0.535 275 T N 2.590 117.153 114.554 0.014 0.000 2.867 275 T HA 0.282 4.629 4.350 -0.006 0.000 0.290 275 T C 0.045 174.730 174.700 -0.025 0.000 1.025 275 T CA 0.236 62.329 62.100 -0.011 0.000 1.146 275 T CB -0.422 68.431 68.868 -0.026 0.000 1.024 275 T HN 0.830 nan 8.240 nan 0.000 0.519 276 T N 2.155 116.684 114.554 -0.042 0.000 3.193 276 T HA 0.492 4.838 4.350 -0.006 0.000 0.332 276 T C -0.637 174.006 174.700 -0.096 0.000 1.208 276 T CA -0.780 61.286 62.100 -0.056 0.000 1.080 276 T CB 1.782 70.633 68.868 -0.028 0.000 1.180 276 T HN 0.463 nan 8.240 nan 0.000 0.469 277 S N 2.397 118.005 115.700 -0.152 0.000 2.413 277 S HA 0.500 4.966 4.470 -0.006 0.000 0.170 277 S C -0.916 173.481 174.600 -0.339 0.000 1.294 277 S CA -0.707 57.329 58.200 -0.272 0.000 1.201 277 S CB 0.151 63.154 63.200 -0.329 0.000 1.328 277 S HN 0.698 nan 8.310 nan 0.000 0.418 278 R N 3.411 123.752 120.500 -0.264 0.000 2.502 278 R HA 0.662 4.998 4.340 -0.006 0.000 0.300 278 R C -1.764 174.542 176.300 0.010 0.000 0.984 278 R CA -0.397 55.592 56.100 -0.185 0.000 0.882 278 R CB 0.653 30.905 30.300 -0.080 0.000 1.180 278 R HN 0.358 nan 8.270 nan 0.000 0.444 279 F N 0.848 120.759 119.950 -0.066 0.000 2.556 279 F HA 0.619 5.142 4.527 -0.007 0.000 0.327 279 F C 0.207 175.956 175.800 -0.085 0.000 1.059 279 F CA -1.152 56.797 58.000 -0.085 0.000 0.953 279 F CB 2.265 41.222 39.000 -0.072 0.000 1.227 279 F HN 0.433 nan 8.300 nan 0.000 0.478 280 S N 0.957 116.716 115.700 0.098 0.000 2.572 280 S HA 0.778 5.244 4.470 -0.006 0.000 0.274 280 S C -2.077 172.501 174.600 -0.037 0.000 1.150 280 S CA -0.472 57.736 58.200 0.014 0.000 0.944 280 S CB 1.338 64.526 63.200 -0.019 0.000 1.071 280 S HN 0.364 nan 8.310 nan 0.000 0.479 281 V N 5.068 124.962 119.914 -0.034 0.000 2.443 281 V HA 0.479 4.596 4.120 -0.006 0.000 0.293 281 V C -0.581 175.482 176.094 -0.052 0.000 1.021 281 V CA -0.598 61.661 62.300 -0.067 0.000 0.848 281 V CB 1.465 33.243 31.823 -0.074 0.000 0.998 281 V HN 0.912 nan 8.190 nan 0.000 0.424 282 Q N 2.609 122.375 119.800 -0.056 0.000 2.290 282 Q HA 0.696 5.032 4.340 -0.006 0.000 0.259 282 Q C 0.344 176.314 176.000 -0.049 0.000 0.941 282 Q CA -0.257 55.521 55.803 -0.042 0.000 0.912 282 Q CB 2.427 31.147 28.738 -0.030 0.000 1.244 282 Q HN 0.904 nan 8.270 nan 0.000 0.441 283 G N 0.679 109.455 108.800 -0.040 0.000 2.788 283 G HA2 0.206 4.162 3.960 -0.006 0.000 0.293 283 G HA3 0.206 4.162 3.960 -0.006 0.000 0.293 283 G C -0.134 174.748 174.900 -0.030 0.000 1.305 283 G CA -0.596 44.480 45.100 -0.041 0.000 1.005 283 G HN 0.748 nan 8.290 nan 0.000 0.496 284 D N -1.308 119.075 120.400 -0.028 0.000 2.340 284 D HA 0.019 4.655 4.640 -0.006 0.000 0.220 284 D C 1.304 177.593 176.300 -0.018 0.000 1.039 284 D CA 0.430 54.417 54.000 -0.022 0.000 0.866 284 D CB 0.593 41.380 40.800 -0.021 0.000 0.913 284 D HN 0.397 nan 8.370 nan 0.000 0.523 285 K N -0.421 119.968 120.400 -0.019 0.000 2.350 285 K HA 0.411 4.727 4.320 -0.006 0.000 0.196 285 K C 0.182 176.774 176.600 -0.014 0.000 1.084 285 K CA 0.475 56.753 56.287 -0.015 0.000 0.967 285 K CB 0.886 33.377 32.500 -0.015 0.000 0.950 285 K HN 0.164 nan 8.250 nan 0.000 0.512 286 A N -0.206 122.604 122.820 -0.016 0.000 2.515 286 A HA 0.500 4.816 4.320 -0.006 0.000 0.292 286 A C -1.747 175.827 177.584 -0.017 0.000 1.065 286 A CA -0.736 51.292 52.037 -0.014 0.000 0.641 286 A CB 1.197 20.191 19.000 -0.011 0.000 1.306 286 A HN -0.119 nan 8.150 nan 0.000 0.441 287 V N 0.490 120.396 119.914 -0.014 0.000 2.604 287 V HA 0.688 4.805 4.120 -0.006 0.000 0.305 287 V C -0.707 175.381 176.094 -0.010 0.000 1.043 287 V CA -0.533 61.758 62.300 -0.015 0.000 0.888 287 V CB 1.445 33.260 31.823 -0.013 0.000 0.995 287 V HN 1.074 nan 8.190 nan 0.000 0.429 288 L N 5.086 126.303 121.223 -0.010 0.000 2.317 288 L HA 0.808 5.144 4.340 -0.006 0.000 0.281 288 L C -1.045 175.829 176.870 0.007 0.000 1.024 288 L CA -0.303 54.538 54.840 0.001 0.000 0.810 288 L CB 1.515 43.577 42.059 0.005 0.000 1.240 288 L HN 0.639 nan 8.230 nan 0.000 0.427 289 L N 5.581 126.809 121.223 0.009 0.000 2.356 289 L HA 0.656 4.992 4.340 -0.006 0.000 0.277 289 L C -1.225 175.650 176.870 0.009 0.000 0.996 289 L CA -0.285 54.560 54.840 0.008 0.000 0.822 289 L CB 1.667 43.725 42.059 -0.002 0.000 1.256 289 L HN 0.728 nan 8.230 nan 0.000 0.413 290 M N 4.969 124.574 119.600 0.009 0.000 2.078 290 M HA 0.445 4.922 4.480 -0.006 0.000 0.320 290 M C -1.425 174.819 176.300 -0.093 0.000 0.969 290 M CA -0.334 54.952 55.300 -0.024 0.000 0.929 290 M CB 1.442 34.050 32.600 0.013 0.000 1.504 290 M HN 0.513 nan 8.290 nan 0.000 0.419 291 D N 4.865 125.214 120.400 -0.086 0.000 2.369 291 D HA 0.355 4.992 4.640 -0.006 0.000 0.212 291 D C -2.836 173.418 176.300 -0.075 0.000 1.326 291 D CA -0.977 52.960 54.000 -0.104 0.000 0.933 291 D CB 2.145 42.900 40.800 -0.075 0.000 1.516 291 D HN 0.140 nan 8.370 nan 0.000 0.557 292 P HA 0.319 nan 4.420 nan 0.000 0.269 292 P C -0.206 176.970 177.300 -0.206 0.000 1.209 292 P CA -0.154 62.854 63.100 -0.154 0.000 0.776 292 P CB 1.263 32.888 31.700 -0.125 0.000 0.876 293 A N 1.770 124.371 122.820 -0.365 0.000 1.920 293 A HA 0.084 4.400 4.320 -0.006 0.000 0.209 293 A C 1.170 178.535 177.584 -0.365 0.000 1.229 293 A CA 1.420 53.176 52.037 -0.467 0.000 0.671 293 A CB -0.660 17.661 19.000 -1.131 0.000 0.886 293 A HN 0.538 nan 8.150 nan 0.000 0.461 294 T N -2.296 111.997 114.554 -0.436 0.000 3.483 294 T HA 0.532 4.878 4.350 -0.006 0.000 0.258 294 T C 0.501 174.959 174.700 -0.403 0.000 1.013 294 T CA 0.287 62.178 62.100 -0.347 0.000 1.078 294 T CB 0.051 68.680 68.868 -0.398 0.000 1.111 294 T HN 0.464 nan 8.240 nan 0.000 0.538 295 G N 0.131 108.746 108.800 -0.309 0.000 2.543 295 G HA2 0.448 4.404 3.960 -0.006 0.000 0.290 295 G HA3 0.448 4.404 3.960 -0.006 0.000 0.290 295 G C 0.039 174.784 174.900 -0.259 0.000 1.310 295 G CA -0.719 44.167 45.100 -0.356 0.000 1.025 295 G HN 0.291 nan 8.290 nan 0.000 0.502 296 Y N -0.920 119.141 120.300 -0.398 0.000 2.475 296 Y HA 0.191 4.737 4.550 -0.006 0.000 0.289 296 Y C 0.441 176.033 175.900 -0.513 0.000 1.121 296 Y CA -0.207 57.608 58.100 -0.476 0.000 1.257 296 Y CB -0.633 37.347 38.460 -0.801 0.000 1.026 296 Y HN 0.473 nan 8.280 nan 0.000 0.555 297 Y N -5.100 115.364 120.300 0.273 0.000 2.779 297 Y HA 0.398 4.945 4.550 -0.006 0.000 0.340 297 Y C 0.396 176.348 175.900 0.088 0.000 1.252 297 Y CA -2.060 56.148 58.100 0.179 0.000 1.072 297 Y CB 0.399 38.969 38.460 0.183 0.000 1.343 297 Y HN -0.333 nan 8.280 nan 0.000 0.450 298 Q N -0.775 119.189 119.800 0.273 0.000 2.460 298 Q HA -0.193 4.144 4.340 -0.006 0.000 0.248 298 Q C -0.929 175.119 176.000 0.081 0.000 0.847 298 Q CA 0.742 56.636 55.803 0.152 0.000 1.214 298 Q CB -1.603 27.228 28.738 0.156 0.000 1.523 298 Q HN 0.831 nan 8.270 nan 0.000 0.602 299 N N 0.777 119.514 118.700 0.062 0.000 2.412 299 N HA 0.149 4.885 4.740 -0.006 0.000 0.258 299 N C 0.115 175.632 175.510 0.011 0.000 1.236 299 N CA 0.654 53.708 53.050 0.007 0.000 0.882 299 N CB 0.288 38.772 38.487 -0.005 0.000 1.066 299 N HN 0.244 nan 8.380 nan 0.000 0.465 300 L N 2.953 124.171 121.223 -0.009 0.000 2.381 300 L HA 0.614 4.950 4.340 -0.006 0.000 0.268 300 L C 0.132 176.998 176.870 -0.008 0.000 0.997 300 L CA -0.925 53.914 54.840 -0.002 0.000 0.818 300 L CB 1.721 43.779 42.059 -0.003 0.000 1.310 300 L HN 0.449 nan 8.230 nan 0.000 0.416 301 I N -0.611 119.961 120.570 0.004 0.000 2.892 301 I HA 0.853 5.019 4.170 -0.006 0.000 0.306 301 I C -0.835 175.286 176.117 0.008 0.000 1.078 301 I CA -0.405 60.899 61.300 0.008 0.000 1.032 301 I CB 2.408 40.420 38.000 0.021 0.000 1.229 301 I HN 0.556 nan 8.210 nan 0.000 0.435 302 S N 3.385 119.089 115.700 0.007 0.000 2.543 302 S HA 0.685 5.152 4.470 -0.006 0.000 0.271 302 S C -1.480 173.123 174.600 0.005 0.000 1.148 302 S CA -0.439 57.764 58.200 0.005 0.000 0.914 302 S CB 1.877 65.077 63.200 0.001 0.000 1.096 302 S HN 0.599 nan 8.310 nan 0.000 0.471 303 V N 4.860 124.776 119.914 0.004 0.000 2.495 303 V HA 0.594 4.711 4.120 -0.006 0.000 0.298 303 V C -0.637 175.456 176.094 -0.000 0.000 1.031 303 V CA -0.454 61.847 62.300 0.002 0.000 0.871 303 V CB 1.669 33.493 31.823 0.003 0.000 0.988 303 V HN 0.913 nan 8.190 nan 0.000 0.432 304 Q N 2.346 122.144 119.800 -0.003 0.000 2.347 304 Q HA 0.625 4.961 4.340 -0.006 0.000 0.271 304 Q C -0.567 175.430 176.000 -0.005 0.000 1.064 304 Q CA -0.740 55.061 55.803 -0.004 0.000 0.800 304 Q CB 2.750 31.485 28.738 -0.004 0.000 1.304 304 Q HN 0.867 nan 8.270 nan 0.000 0.438 305 T N -1.442 113.109 114.554 -0.005 0.000 2.952 305 T HA 0.667 5.013 4.350 -0.006 0.000 0.286 305 T C -1.699 172.997 174.700 -0.006 0.000 1.024 305 T CA -1.433 60.663 62.100 -0.006 0.000 1.029 305 T CB 0.396 69.260 68.868 -0.005 0.000 1.094 305 T HN 0.289 nan 8.240 nan 0.000 0.515 321 A N 1.191 124.040 122.820 0.048 0.000 2.313 321 A HA 0.746 5.062 4.320 -0.006 0.000 0.323 321 A C -0.060 177.560 177.584 0.061 0.000 1.133 321 A CA -0.675 51.394 52.037 0.054 0.000 0.847 321 A CB 1.059 20.093 19.000 0.058 0.000 1.308 321 A HN 0.448 nan 8.150 nan 0.000 0.475 322 N N 0.559 119.297 118.700 0.064 0.000 2.415 322 N HA -0.003 4.734 4.740 -0.006 0.000 0.248 322 N C -0.012 175.551 175.510 0.089 0.000 1.271 322 N CA 0.150 53.243 53.050 0.071 0.000 0.913 322 N CB 0.260 38.785 38.487 0.063 0.000 1.129 322 N HN 0.833 nan 8.380 nan 0.000 0.444 323 N N 0.418 119.184 118.700 0.110 0.000 2.416 323 N HA -0.101 4.636 4.740 -0.006 0.000 0.246 323 N C 1.252 176.835 175.510 0.123 0.000 1.260 323 N CA 0.138 53.277 53.050 0.149 0.000 0.897 323 N CB 0.350 38.975 38.487 0.231 0.000 1.110 323 N HN 0.622 nan 8.380 nan 0.000 0.439 324 Q N 0.851 120.692 119.800 0.069 0.000 2.029 324 Q HA -0.291 4.045 4.340 -0.006 0.000 0.209 324 Q C 1.154 177.133 176.000 -0.036 0.000 0.999 324 Q CA 1.687 57.481 55.803 -0.015 0.000 0.857 324 Q CB -0.731 27.909 28.738 -0.164 0.000 0.926 324 Q HN 0.658 nan 8.270 nan 0.000 0.415 325 F N 1.953 121.929 119.950 0.042 0.000 2.085 325 F HA -0.277 4.247 4.527 -0.006 0.000 0.299 325 F C 2.735 178.463 175.800 -0.120 0.000 1.096 325 F CA 1.791 59.757 58.000 -0.056 0.000 1.227 325 F CB -0.698 38.229 39.000 -0.122 0.000 0.983 325 F HN 0.098 nan 8.300 nan 0.000 0.482 326 S N -0.351 115.409 115.700 0.101 0.000 2.357 326 S HA -0.097 4.370 4.470 -0.006 0.000 0.221 326 S C 2.357 176.949 174.600 -0.013 0.000 1.031 326 S CA 0.847 59.046 58.200 -0.001 0.000 0.982 326 S CB -0.794 62.428 63.200 0.037 0.000 0.853 326 S HN 0.375 nan 8.310 nan 0.000 0.458 327 A N 1.476 124.309 122.820 0.021 0.000 1.948 327 A HA -0.258 4.058 4.320 -0.006 0.000 0.220 327 A C 2.090 179.583 177.584 -0.152 0.000 1.177 327 A CA 1.963 53.998 52.037 -0.003 0.000 0.636 327 A CB -0.778 18.268 19.000 0.078 0.000 0.815 327 A HN 0.580 nan 8.150 nan 0.000 0.449 328 Q N -0.401 119.310 119.800 -0.149 0.000 1.948 328 Q HA -0.184 4.153 4.340 -0.006 0.000 0.205 328 Q C 2.071 177.982 176.000 -0.148 0.000 0.992 328 Q CA 1.914 57.561 55.803 -0.260 0.000 0.849 328 Q CB -0.314 28.436 28.738 0.021 0.000 0.918 328 Q HN 0.642 nan 8.270 nan 0.000 0.421 329 L N 0.842 122.006 121.223 -0.099 0.000 2.051 329 L HA -0.239 4.098 4.340 -0.006 0.000 0.214 329 L C 1.617 178.553 176.870 0.110 0.000 1.076 329 L CA 1.347 56.136 54.840 -0.084 0.000 0.758 329 L CB -0.378 41.396 42.059 -0.475 0.000 0.890 329 L HN 0.253 nan 8.230 nan 0.000 0.433 330 D N -2.212 118.211 120.400 0.039 0.000 2.323 330 D HA -0.075 4.561 4.640 -0.006 0.000 0.239 330 D C 1.494 177.776 176.300 -0.030 0.000 1.129 330 D CA 0.506 54.544 54.000 0.063 0.000 0.865 330 D CB 0.106 40.967 40.800 0.102 0.000 0.913 330 D HN 0.383 nan 8.370 nan 0.000 0.517 331 H N -0.362 118.593 119.070 -0.192 0.000 2.439 331 H HA 0.122 4.675 4.556 -0.006 0.000 0.299 331 H C 1.781 176.975 175.328 -0.224 0.000 1.033 331 H CA 0.431 56.327 56.048 -0.254 0.000 1.348 331 H CB 0.067 29.528 29.762 -0.501 0.000 1.449 331 H HN 0.011 nan 8.280 nan 0.000 0.544 332 L N 0.897 122.044 121.223 -0.126 0.000 1.989 332 L HA -0.081 4.255 4.340 -0.006 0.000 0.211 332 L C 2.411 178.884 176.870 -0.662 0.000 1.071 332 L CA 2.200 56.923 54.840 -0.194 0.000 0.749 332 L CB -1.320 40.783 42.059 0.073 0.000 0.890 332 L HN 0.364 nan 8.230 nan 0.000 0.431 333 A N -0.789 121.395 122.820 -1.060 0.000 1.892 333 A HA -0.287 4.030 4.320 -0.006 0.000 0.218 333 A C 2.174 179.245 177.584 -0.854 0.000 1.188 333 A CA 2.185 53.148 52.037 -1.789 0.000 0.631 333 A CB -0.797 17.608 19.000 -0.991 0.000 0.822 333 A HN 0.664 nan 8.150 nan 0.000 0.447 334 E N -0.494 119.380 120.200 -0.543 0.000 2.051 334 E HA -0.098 4.249 4.350 -0.006 0.000 0.192 334 E C 2.430 178.810 176.600 -0.367 0.000 0.991 334 E CA 0.862 57.010 56.400 -0.421 0.000 0.799 334 E CB -0.341 29.162 29.700 -0.328 0.000 0.748 334 E HN 0.619 nan 8.360 nan 0.000 0.449 335 A N 1.240 123.815 122.820 -0.408 0.000 1.859 335 A HA -0.211 4.106 4.320 -0.006 0.000 0.217 335 A C 2.577 180.053 177.584 -0.181 0.000 1.198 335 A CA 1.861 53.728 52.037 -0.283 0.000 0.629 335 A CB -1.015 17.833 19.000 -0.253 0.000 0.830 335 A HN 0.130 nan 8.150 nan 0.000 0.446 336 V N 0.325 120.113 119.914 -0.210 0.000 2.287 336 V HA -0.309 3.808 4.120 -0.006 0.000 0.248 336 V C 2.452 178.500 176.094 -0.077 0.000 1.053 336 V CA 2.155 64.388 62.300 -0.113 0.000 1.027 336 V CB -0.856 30.837 31.823 -0.218 0.000 0.646 336 V HN 0.572 nan 8.190 nan 0.000 0.447 337 I N 0.479 120.966 120.570 -0.139 0.000 2.163 337 I HA -0.258 3.908 4.170 -0.006 0.000 0.243 337 I C 1.710 177.776 176.117 -0.085 0.000 1.085 337 I CA 1.966 63.206 61.300 -0.099 0.000 1.347 337 I CB -0.471 37.434 38.000 -0.159 0.000 1.044 337 I HN 0.424 nan 8.210 nan 0.000 0.408 338 N N 1.275 119.908 118.700 -0.111 0.000 2.313 338 N HA 0.043 4.779 4.740 -0.006 0.000 0.207 338 N C -0.544 174.935 175.510 -0.050 0.000 1.141 338 N CA -0.097 52.905 53.050 -0.079 0.000 0.830 338 N CB 0.148 38.578 38.487 -0.095 0.000 1.008 338 N HN 0.256 nan 8.380 nan 0.000 0.481 339 N N 1.715 120.393 118.700 -0.036 0.000 2.727 339 N HA -0.154 4.582 4.740 -0.006 0.000 0.251 339 N C -1.098 174.404 175.510 -0.014 0.000 1.040 339 N CA 1.231 54.274 53.050 -0.011 0.000 0.712 339 N CB -0.715 37.771 38.487 -0.003 0.000 0.912 339 N HN 0.472 nan 8.380 nan 0.000 0.545 340 K N 0.054 120.437 120.400 -0.030 0.000 2.435 340 K HA 0.510 4.826 4.320 -0.006 0.000 0.251 340 K C -2.384 174.211 176.600 -0.008 0.000 0.954 340 K CA -1.482 54.790 56.287 -0.024 0.000 0.820 340 K CB 2.732 35.203 32.500 -0.050 0.000 1.292 340 K HN -0.098 nan 8.250 nan 0.000 0.436 341 P HA 0.071 nan 4.420 nan 0.000 0.274 341 P C -0.527 176.830 177.300 0.095 0.000 1.237 341 P CA -0.461 62.674 63.100 0.059 0.000 0.793 341 P CB 0.935 32.670 31.700 0.058 0.000 0.977 342 V N 3.237 123.241 119.914 0.151 0.000 2.509 342 V HA 0.165 4.281 4.120 -0.006 0.000 0.284 342 V C 2.155 178.441 176.094 0.320 0.000 1.047 342 V CA -0.416 62.050 62.300 0.276 0.000 0.952 342 V CB 0.698 32.682 31.823 0.267 0.000 0.988 342 V HN 0.591 nan 8.190 nan 0.000 0.469 343 R N 3.309 124.090 120.500 0.469 0.000 2.105 343 R HA -0.053 4.283 4.340 -0.006 0.000 0.239 343 R C 0.780 177.204 176.300 0.206 0.000 1.135 343 R CA 1.736 57.988 56.100 0.253 0.000 0.967 343 R CB 0.039 30.438 30.300 0.165 0.000 0.861 343 R HN 0.707 nan 8.270 nan 0.000 0.442 344 S N 2.642 118.554 115.700 0.353 0.000 2.912 344 S HA 0.273 4.739 4.470 -0.006 0.000 0.184 344 S C -2.433 172.354 174.600 0.313 0.000 1.390 344 S CA -1.295 57.151 58.200 0.411 0.000 1.088 344 S CB 1.371 64.913 63.200 0.571 0.000 1.284 344 S HN 0.267 nan 8.310 nan 0.000 0.502 345 P HA 0.044 nan 4.420 nan 0.000 0.269 345 P C 1.167 178.585 177.300 0.198 0.000 1.217 345 P CA 0.090 63.305 63.100 0.192 0.000 0.783 345 P CB 0.576 32.363 31.700 0.145 0.000 0.898 346 G N 1.620 110.517 108.800 0.162 0.000 2.470 346 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.220 346 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.220 346 G C 1.242 176.227 174.900 0.141 0.000 1.121 346 G CA 0.583 45.769 45.100 0.144 0.000 0.766 346 G HN 0.445 nan 8.290 nan 0.000 0.553 347 E N 0.382 120.674 120.200 0.154 0.000 2.028 347 E HA -0.026 4.321 4.350 -0.006 0.000 0.190 347 E C 2.292 179.038 176.600 0.243 0.000 0.984 347 E CA 1.134 57.647 56.400 0.190 0.000 0.800 347 E CB -0.279 29.541 29.700 0.200 0.000 0.758 347 E HN 0.416 nan 8.360 nan 0.000 0.448 348 E N 0.536 120.899 120.200 0.273 0.000 2.147 348 E HA -0.164 4.182 4.350 -0.006 0.000 0.199 348 E C 1.958 178.663 176.600 0.176 0.000 1.005 348 E CA 1.832 58.370 56.400 0.231 0.000 0.810 348 E CB -0.798 29.040 29.700 0.230 0.000 0.736 348 E HN 0.256 nan 8.360 nan 0.000 0.460 349 G N -0.053 108.908 108.800 0.268 0.000 2.511 349 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.217 349 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.217 349 G C 1.599 176.575 174.900 0.127 0.000 1.133 349 G CA 0.677 45.950 45.100 0.289 0.000 0.792 349 G HN 0.387 nan 8.290 nan 0.000 0.539 350 M N -0.173 119.471 119.600 0.074 0.000 2.288 350 M HA 0.072 4.548 4.480 -0.006 0.000 0.266 350 M C 2.491 178.751 176.300 -0.068 0.000 1.072 350 M CA 1.312 56.616 55.300 0.008 0.000 1.132 350 M CB 0.109 32.717 32.600 0.013 0.000 1.386 350 M HN 0.260 nan 8.290 nan 0.000 0.432 351 Q N 1.132 120.851 119.800 -0.136 0.000 2.096 351 Q HA -0.216 4.121 4.340 -0.006 0.000 0.204 351 Q C 1.313 177.256 176.000 -0.095 0.000 0.982 351 Q CA 2.425 58.067 55.803 -0.268 0.000 0.850 351 Q CB -0.376 27.865 28.738 -0.828 0.000 0.901 351 Q HN 0.541 nan 8.270 nan 0.000 0.422 352 D N -0.877 119.483 120.400 -0.067 0.000 2.117 352 D HA -0.115 4.521 4.640 -0.006 0.000 0.198 352 D C 1.882 178.150 176.300 -0.053 0.000 0.982 352 D CA 1.424 55.395 54.000 -0.047 0.000 0.828 352 D CB -0.001 40.802 40.800 0.005 0.000 0.967 352 D HN 0.192 nan 8.370 nan 0.000 0.464 353 V N 1.012 120.906 119.914 -0.032 0.000 2.407 353 V HA -0.214 3.902 4.120 -0.006 0.000 0.248 353 V C 2.539 178.605 176.094 -0.046 0.000 1.055 353 V CA 1.445 63.722 62.300 -0.037 0.000 1.049 353 V CB -0.402 31.411 31.823 -0.017 0.000 0.662 353 V HN 0.093 nan 8.190 nan 0.000 0.455 354 R N -0.449 120.013 120.500 -0.063 0.000 2.073 354 R HA -0.008 4.329 4.340 -0.006 0.000 0.229 354 R C 2.284 178.681 176.300 0.161 0.000 1.120 354 R CA 1.133 57.182 56.100 -0.085 0.000 0.967 354 R CB -0.172 29.877 30.300 -0.418 0.000 0.862 354 R HN 0.416 nan 8.270 nan 0.000 0.436 355 L N 0.383 121.738 121.223 0.220 0.000 2.141 355 L HA -0.163 4.173 4.340 -0.006 0.000 0.209 355 L C 2.267 179.092 176.870 -0.075 0.000 1.094 355 L CA 1.064 55.994 54.840 0.150 0.000 0.763 355 L CB -0.221 41.839 42.059 0.002 0.000 0.908 355 L HN 0.294 nan 8.230 nan 0.000 0.437 356 I N -0.585 119.889 120.570 -0.160 0.000 2.233 356 I HA -0.305 3.862 4.170 -0.006 0.000 0.243 356 I C 2.655 178.612 176.117 -0.266 0.000 1.093 356 I CA 1.163 62.251 61.300 -0.353 0.000 1.380 356 I CB -0.236 37.537 38.000 -0.378 0.000 1.067 356 I HN 0.372 nan 8.210 nan 0.000 0.413 357 Q N 1.244 121.010 119.800 -0.056 0.000 2.152 357 Q HA -0.253 4.084 4.340 -0.006 0.000 0.206 357 Q C 2.220 178.266 176.000 0.077 0.000 0.985 357 Q CA 2.100 57.948 55.803 0.076 0.000 0.863 357 Q CB -0.074 28.703 28.738 0.065 0.000 0.904 357 Q HN 0.542 nan 8.270 nan 0.000 0.422 358 A N 0.560 123.415 122.820 0.059 0.000 1.930 358 A HA -0.130 4.187 4.320 -0.006 0.000 0.217 358 A C 1.965 179.554 177.584 0.009 0.000 1.175 358 A CA 1.207 53.286 52.037 0.070 0.000 0.627 358 A CB -0.517 18.549 19.000 0.110 0.000 0.815 358 A HN 0.491 nan 8.150 nan 0.000 0.443 359 I N -1.890 118.626 120.570 -0.089 0.000 2.315 359 I HA -0.220 3.947 4.170 -0.006 0.000 0.248 359 I C 2.198 178.307 176.117 -0.013 0.000 1.117 359 I CA 1.077 62.306 61.300 -0.119 0.000 1.404 359 I CB -0.300 37.497 38.000 -0.339 0.000 1.071 359 I HN 0.332 nan 8.210 nan 0.000 0.419 360 Y N 0.828 121.103 120.300 -0.042 0.000 2.293 360 Y HA -0.191 4.356 4.550 -0.006 0.000 0.291 360 Y C 2.557 178.453 175.900 -0.007 0.000 1.137 360 Y CA 0.947 59.029 58.100 -0.030 0.000 1.202 360 Y CB -0.578 37.859 38.460 -0.039 0.000 0.990 360 Y HN 0.252 nan 8.280 nan 0.000 0.537 361 E N -0.194 120.104 120.200 0.163 0.000 2.047 361 E HA -0.162 4.184 4.350 -0.006 0.000 0.191 361 E C 2.388 179.041 176.600 0.087 0.000 0.987 361 E CA 0.948 57.409 56.400 0.103 0.000 0.799 361 E CB -0.083 29.667 29.700 0.084 0.000 0.752 361 E HN 0.331 nan 8.360 nan 0.000 0.449 362 A N 1.346 124.214 122.820 0.081 0.000 1.883 362 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 362 A C 2.375 180.020 177.584 0.101 0.000 1.186 362 A CA 2.037 54.121 52.037 0.077 0.000 0.624 362 A CB -0.825 18.215 19.000 0.066 0.000 0.822 362 A HN 0.404 nan 8.150 nan 0.000 0.444 363 A N -0.977 121.915 122.820 0.120 0.000 2.119 363 A HA -0.049 4.267 4.320 -0.006 0.000 0.217 363 A C 2.165 179.807 177.584 0.097 0.000 1.153 363 A CA 1.438 53.551 52.037 0.127 0.000 0.692 363 A CB -0.414 18.659 19.000 0.123 0.000 0.799 363 A HN 0.576 nan 8.150 nan 0.000 0.458 364 R N -0.200 120.351 120.500 0.086 0.000 2.075 364 R HA -0.081 4.255 4.340 -0.006 0.000 0.226 364 R C 1.918 178.254 176.300 0.060 0.000 1.114 364 R CA 1.872 58.006 56.100 0.057 0.000 0.972 364 R CB -0.196 30.131 30.300 0.045 0.000 0.869 364 R HN 0.567 nan 8.270 nan 0.000 0.437 365 T N -3.902 110.691 114.554 0.065 0.000 3.040 365 T HA 0.220 4.566 4.350 -0.006 0.000 0.250 365 T C 1.241 175.981 174.700 0.066 0.000 1.058 365 T CA 0.359 62.493 62.100 0.058 0.000 0.988 365 T CB 0.797 69.693 68.868 0.047 0.000 0.993 365 T HN 0.379 nan 8.240 nan 0.000 0.519 366 G N 1.709 110.561 108.800 0.087 0.000 2.180 366 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.263 366 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.263 366 G C 0.065 175.004 174.900 0.065 0.000 0.989 366 G CA 0.524 45.681 45.100 0.096 0.000 0.692 366 G HN 0.856 nan 8.290 nan 0.000 0.526 367 R N 0.653 121.186 120.500 0.055 0.000 2.732 367 R HA 0.596 4.932 4.340 -0.006 0.000 0.278 367 R C -2.278 174.043 176.300 0.036 0.000 0.976 367 R CA -2.021 54.102 56.100 0.038 0.000 0.963 367 R CB 1.965 32.285 30.300 0.032 0.000 1.150 367 R HN 0.082 nan 8.270 nan 0.000 0.478 368 P HA 0.066 nan 4.420 nan 0.000 0.271 368 P C -0.959 176.345 177.300 0.006 0.000 1.218 368 P CA -0.207 62.900 63.100 0.012 0.000 0.780 368 P CB 1.206 32.905 31.700 -0.001 0.000 0.901 369 V N 3.085 122.997 119.914 -0.005 0.000 2.555 369 V HA 0.283 4.400 4.120 -0.006 0.000 0.302 369 V C 0.592 176.658 176.094 -0.048 0.000 1.038 369 V CA -0.842 61.454 62.300 -0.007 0.000 0.887 369 V CB 1.638 33.468 31.823 0.012 0.000 0.991 369 V HN 0.631 nan 8.190 nan 0.000 0.434 370 N N 2.268 120.944 118.700 -0.039 0.000 2.529 370 N HA 0.208 4.944 4.740 -0.006 0.000 0.278 370 N C 0.537 175.963 175.510 -0.140 0.000 1.146 370 N CA 0.571 53.572 53.050 -0.083 0.000 0.980 370 N CB 1.882 40.346 38.487 -0.038 0.000 1.124 370 N HN 0.883 nan 8.380 nan 0.000 0.458 371 T N -1.740 112.618 114.554 -0.326 0.000 3.130 371 T HA 0.047 4.394 4.350 -0.006 0.000 0.288 371 T C 0.183 174.325 174.700 -0.931 0.000 0.936 371 T CA -0.454 61.188 62.100 -0.763 0.000 0.897 371 T CB -0.145 68.163 68.868 -0.932 0.000 1.178 371 T HN 0.436 nan 8.240 nan 0.000 0.543 372 D N 2.141 122.278 120.400 -0.438 0.000 2.482 372 D HA 0.015 4.651 4.640 -0.006 0.000 0.244 372 D C -0.173 176.070 176.300 -0.095 0.000 1.242 372 D CA -0.301 53.523 54.000 -0.294 0.000 1.097 372 D CB -0.140 40.572 40.800 -0.148 0.000 1.109 372 D HN 0.723 nan 8.370 nan 0.000 0.510 373 W N 2.423 123.737 121.300 0.024 0.000 2.966 373 W HA 0.473 5.130 4.660 -0.005 0.000 0.406 373 W C 1.087 177.640 176.519 0.057 0.000 1.027 373 W CA -0.647 56.720 57.345 0.037 0.000 1.930 373 W CB -0.562 28.921 29.460 0.038 0.000 1.144 373 W HN 0.320 nan 8.180 nan 0.000 0.626 374 G N 0.714 109.681 108.800 0.277 0.000 2.245 374 G HA2 -0.449 3.508 3.960 -0.006 0.000 0.264 374 G HA3 -0.449 3.508 3.960 -0.006 0.000 0.264 374 G C 0.320 175.376 174.900 0.260 0.000 0.985 374 G CA 0.320 45.549 45.100 0.216 0.000 0.625 374 G HN 0.577 nan 8.290 nan 0.000 0.536 375 Y N 0.840 121.382 120.300 0.403 0.000 3.119 375 Y HA 0.172 4.718 4.550 -0.006 0.000 0.348 375 Y C 0.312 176.316 175.900 0.174 0.000 1.267 375 Y CA 1.203 59.487 58.100 0.307 0.000 1.578 375 Y CB 0.458 39.202 38.460 0.474 0.000 1.198 375 Y HN 0.374 nan 8.280 nan 0.000 0.615 376 V N 8.224 127.616 119.914 -0.870 0.000 2.398 376 V HA 0.230 4.346 4.120 -0.006 0.000 0.282 376 V C -0.367 175.272 176.094 -0.759 0.000 1.014 376 V CA -1.040 60.930 62.300 -0.550 0.000 0.838 376 V CB 1.112 32.787 31.823 -0.247 0.000 1.018 376 V HN 0.636 nan 8.190 nan 0.000 0.432 377 R N 4.312 124.514 120.500 -0.497 0.000 2.540 377 R HA 0.078 4.414 4.340 -0.006 0.000 0.317 377 R C 0.432 176.573 176.300 -0.266 0.000 1.233 377 R CA 0.301 56.196 56.100 -0.342 0.000 1.003 377 R CB -0.337 29.523 30.300 -0.732 0.000 1.034 377 R HN 0.587 nan 8.270 nan 0.000 0.483 378 Q N 2.271 121.951 119.800 -0.199 0.000 2.300 378 Q HA 0.188 4.525 4.340 -0.006 0.000 0.280 378 Q C 1.210 177.166 176.000 -0.074 0.000 1.033 378 Q CA 1.272 57.008 55.803 -0.112 0.000 0.903 378 Q CB 1.056 29.748 28.738 -0.078 0.000 1.195 378 Q HN 0.877 nan 8.270 nan 0.000 0.386 379 G N 1.595 110.369 108.800 -0.044 0.000 2.268 379 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.240 379 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.240 379 G C 0.441 175.331 174.900 -0.017 0.000 1.010 379 G CA 0.048 45.138 45.100 -0.017 0.000 0.618 379 G HN 1.438 nan 8.290 nan 0.000 0.516 380 G N -1.830 106.937 108.800 -0.056 0.000 2.459 380 G HA2 0.388 4.345 3.960 -0.006 0.000 0.685 380 G HA3 0.388 4.345 3.960 -0.006 0.000 0.685 380 G C -0.367 174.478 174.900 -0.090 0.000 1.303 380 G CA -0.028 45.073 45.100 0.001 0.000 0.907 380 G HN 1.073 nan 8.290 nan 0.000 0.632 381 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 381 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 381 Y CA 0.000 58.059 58.100 -0.068 0.000 1.940 381 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758