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 3fle_1_B DATA FIRST_RESID 44 DATA SEQUENCE KTTATLFLHG YGGSERSETF XVKQALNKNV TNEVITARVS SEGKVYFDKK DATA SEQUENCE LSXXAANPIV KVEFKDNKNG NFKENAYWIK EVLSQLKSQF GIQQFNFVGH DATA SEQUENCE SXGNXSFAFY XKNYGDDRHL PQLKKEVNIA GVYNGILNXN ENVNEIIVDK DATA SEQUENCE QGKPSRXNAA YRQLLSLYKI YCGKEIEVLN IYGDLEDGSH SDGRVSNSSS DATA SEQUENCE QSLQYLLRGS TKSYQEXKFK GAKAQHSQLH ENKDVANEII QFLWE 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 44 K HA 0.000 nan 4.320 nan 0.000 0.191 44 K C 0.000 176.621 176.600 0.034 0.000 0.988 44 K CA 0.000 56.302 56.287 0.026 0.000 0.838 44 K CB 0.000 32.514 32.500 0.023 0.000 1.064 45 T N 2.334 116.912 114.554 0.041 0.000 2.832 45 T HA 0.467 4.818 4.350 0.001 0.000 0.296 45 T C -0.563 174.181 174.700 0.072 0.000 0.968 45 T CA 0.200 62.331 62.100 0.050 0.000 1.107 45 T CB 0.413 69.303 68.868 0.037 0.000 0.916 45 T HN 0.480 nan 8.240 nan 0.000 0.517 46 T N 4.728 119.335 114.554 0.089 0.000 2.772 46 T HA 0.656 5.007 4.350 0.001 0.000 0.288 46 T C 0.041 174.835 174.700 0.157 0.000 0.994 46 T CA -0.605 61.564 62.100 0.116 0.000 0.951 46 T CB 1.107 70.025 68.868 0.083 0.000 0.933 46 T HN 0.870 nan 8.240 nan 0.000 0.447 47 A N 3.166 126.090 122.820 0.174 0.000 2.316 47 A HA 0.675 4.996 4.320 0.001 0.000 0.284 47 A C 0.388 178.115 177.584 0.238 0.000 1.115 47 A CA -0.556 51.592 52.037 0.185 0.000 0.812 47 A CB 0.335 19.419 19.000 0.141 0.000 1.064 47 A HN 0.691 nan 8.150 nan 0.000 0.489 48 T N 2.549 117.262 114.554 0.266 0.000 2.770 48 T HA 0.494 4.845 4.350 0.001 0.000 0.283 48 T C -0.664 174.161 174.700 0.208 0.000 0.988 48 T CA -0.187 62.047 62.100 0.224 0.000 0.957 48 T CB 0.551 69.616 68.868 0.329 0.000 0.930 48 T HN 0.343 nan 8.240 nan 0.000 0.443 49 L N 3.829 125.122 121.223 0.116 0.000 2.275 49 L HA 0.527 4.868 4.340 0.001 0.000 0.288 49 L C -0.483 176.298 176.870 -0.149 0.000 1.046 49 L CA -0.215 54.680 54.840 0.092 0.000 0.805 49 L CB 0.124 42.256 42.059 0.123 0.000 1.193 49 L HN 0.539 nan 8.230 nan 0.000 0.426 50 F N 4.187 124.072 119.950 -0.108 0.000 2.421 50 F HA 0.617 5.144 4.527 0.000 0.000 0.337 50 F C -0.090 175.573 175.800 -0.228 0.000 1.105 50 F CA -0.602 57.273 58.000 -0.208 0.000 1.049 50 F CB 1.574 40.506 39.000 -0.113 0.000 1.139 50 F HN 0.187 nan 8.300 nan 0.000 0.479 51 L N 3.875 124.986 121.223 -0.187 0.000 2.438 51 L HA 0.430 4.771 4.340 0.001 0.000 0.270 51 L C -0.322 176.452 176.870 -0.158 0.000 0.972 51 L CA -0.570 54.133 54.840 -0.227 0.000 0.831 51 L CB 0.836 42.815 42.059 -0.134 0.000 1.273 51 L HN 0.730 nan 8.230 nan 0.000 0.405 52 H N 2.266 121.313 119.070 -0.038 0.000 2.430 52 H HA 0.752 5.308 4.556 0.001 0.000 0.359 52 H C 0.398 175.811 175.328 0.142 0.000 1.672 52 H CA -0.102 55.956 56.048 0.018 0.000 1.445 52 H CB 0.104 29.853 29.762 -0.021 0.000 1.642 52 H HN 0.655 nan 8.280 nan 0.000 0.593 53 G N -1.914 107.165 108.800 0.466 0.000 2.795 53 G HA2 0.246 4.206 3.960 0.001 0.000 0.267 53 G HA3 0.246 4.206 3.960 0.001 0.000 0.267 53 G C -1.284 173.952 174.900 0.559 0.000 1.362 53 G CA -1.124 44.253 45.100 0.461 0.000 1.048 53 G HN 0.765 nan 8.290 nan 0.000 0.547 54 Y N 0.331 120.845 120.300 0.357 0.000 2.721 54 Y HA 0.293 4.843 4.550 0.001 0.000 0.329 54 Y C 1.470 177.517 175.900 0.245 0.000 1.211 54 Y CA 1.573 59.860 58.100 0.310 0.000 1.512 54 Y CB 0.488 39.101 38.460 0.255 0.000 1.249 54 Y HN 1.147 nan 8.280 nan 0.000 0.549 55 G N 3.257 112.019 108.800 -0.062 0.000 2.179 55 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 55 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 55 G C 0.437 175.319 174.900 -0.030 0.000 0.977 55 G CA 0.156 45.233 45.100 -0.039 0.000 0.641 55 G HN 1.231 nan 8.290 nan 0.000 0.533 56 G N -0.687 108.073 108.800 -0.066 0.000 2.537 56 G HA2 0.892 4.853 3.960 0.001 0.000 0.297 56 G HA3 0.892 4.853 3.960 0.001 0.000 0.297 56 G C 0.210 174.710 174.900 -0.667 0.000 1.310 56 G CA 0.788 45.758 45.100 -0.217 0.000 1.027 56 G HN 1.762 nan 8.290 nan 0.000 0.505 57 S N -2.317 113.090 115.700 -0.488 0.000 2.752 57 S HA 0.356 4.827 4.470 0.001 0.000 0.284 57 S C 0.758 175.286 174.600 -0.120 0.000 1.189 57 S CA 0.280 58.246 58.200 -0.391 0.000 0.835 57 S CB 1.319 64.401 63.200 -0.197 0.000 1.192 57 S HN 0.704 nan 8.310 nan 0.000 0.506 58 E N 1.001 121.183 120.200 -0.031 0.000 2.333 58 E HA -0.135 4.215 4.350 0.001 0.000 0.200 58 E C 1.577 178.148 176.600 -0.049 0.000 1.010 58 E CA 1.137 57.533 56.400 -0.006 0.000 0.841 58 E CB -0.349 29.350 29.700 -0.002 0.000 0.757 58 E HN 0.478 nan 8.360 nan 0.000 0.508 59 R N 0.585 121.049 120.500 -0.059 0.000 2.115 59 R HA 0.042 4.383 4.340 0.001 0.000 0.230 59 R C 2.147 178.412 176.300 -0.057 0.000 1.111 59 R CA 1.328 57.398 56.100 -0.050 0.000 0.976 59 R CB -0.502 29.774 30.300 -0.041 0.000 0.870 59 R HN 0.266 nan 8.270 nan 0.000 0.445 60 S N 1.262 116.903 115.700 -0.099 0.000 2.447 60 S HA -0.094 4.377 4.470 0.001 0.000 0.233 60 S C 1.221 175.622 174.600 -0.331 0.000 1.006 60 S CA 1.128 59.193 58.200 -0.225 0.000 0.957 60 S CB 0.002 63.056 63.200 -0.243 0.000 0.773 60 S HN 0.483 nan 8.310 nan 0.000 0.507 61 E N 0.173 120.269 120.200 -0.172 0.000 2.489 61 E HA 0.131 4.482 4.350 0.001 0.000 0.204 61 E C 1.403 177.886 176.600 -0.196 0.000 1.006 61 E CA 0.132 56.428 56.400 -0.173 0.000 0.936 61 E CB -0.045 29.575 29.700 -0.134 0.000 1.002 61 E HN 0.193 nan 8.360 nan 0.000 0.488 62 T N 1.279 115.768 114.554 -0.109 0.000 2.788 62 T HA -0.108 4.243 4.350 0.001 0.000 0.268 62 T C 0.542 175.215 174.700 -0.045 0.000 1.044 62 T CA 0.757 62.801 62.100 -0.094 0.000 1.139 62 T CB -0.219 68.621 68.868 -0.046 0.000 0.867 62 T HN 0.115 nan 8.240 nan 0.000 0.454 66 K N 0.393 120.642 120.400 -0.251 0.000 2.057 66 K HA -0.228 4.093 4.320 0.001 0.000 0.206 66 K C 2.010 178.454 176.600 -0.260 0.000 1.050 66 K CA 2.289 58.426 56.287 -0.250 0.000 0.935 66 K CB 0.136 32.467 32.500 -0.281 0.000 0.715 66 K HN 0.390 nan 8.250 nan 0.000 0.439 67 Q N 0.331 119.944 119.800 -0.311 0.000 2.084 67 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 67 Q C 1.704 177.633 176.000 -0.118 0.000 0.978 67 Q CA 1.889 57.549 55.803 -0.239 0.000 0.844 67 Q CB -0.255 28.345 28.738 -0.231 0.000 0.898 67 Q HN 0.380 nan 8.270 nan 0.000 0.426 68 A N -0.171 122.598 122.820 -0.086 0.000 1.933 68 A HA -0.135 4.185 4.320 0.001 0.000 0.218 68 A C 2.014 179.478 177.584 -0.200 0.000 1.175 68 A CA 1.360 53.330 52.037 -0.110 0.000 0.628 68 A CB -0.663 18.265 19.000 -0.119 0.000 0.814 68 A HN 0.438 nan 8.150 nan 0.000 0.444 69 L N -0.439 120.669 121.223 -0.193 0.000 2.156 69 L HA -0.131 4.210 4.340 0.001 0.000 0.208 69 L C 2.153 178.937 176.870 -0.144 0.000 1.095 69 L CA 0.785 55.517 54.840 -0.179 0.000 0.770 69 L CB -0.583 41.376 42.059 -0.167 0.000 0.914 69 L HN 0.326 nan 8.230 nan 0.000 0.439 70 N N 0.385 119.003 118.700 -0.138 0.000 2.120 70 N HA -0.158 4.583 4.740 0.001 0.000 0.188 70 N C 1.539 176.997 175.510 -0.087 0.000 1.024 70 N CA 1.112 54.095 53.050 -0.111 0.000 0.852 70 N CB -0.181 38.233 38.487 -0.121 0.000 1.003 70 N HN 0.055 nan 8.380 nan 0.000 0.424 71 K N 1.372 121.723 120.400 -0.081 0.000 2.551 71 K HA 0.134 4.455 4.320 0.001 0.000 0.192 71 K C -0.397 176.157 176.600 -0.076 0.000 1.027 71 K CA -0.170 56.084 56.287 -0.055 0.000 1.059 71 K CB -0.846 31.643 32.500 -0.019 0.000 0.831 71 K HN 0.192 nan 8.250 nan 0.000 0.508 72 N N 0.240 118.876 118.700 -0.106 0.000 2.671 72 N HA -0.193 4.547 4.740 0.001 0.000 0.261 72 N C 0.030 175.443 175.510 -0.163 0.000 1.053 72 N CA 0.325 53.301 53.050 -0.122 0.000 0.732 72 N CB -0.593 37.842 38.487 -0.086 0.000 0.887 72 N HN -0.056 nan 8.380 nan 0.000 0.546 73 V N -0.861 118.898 119.914 -0.257 0.000 3.174 73 V HA 0.071 4.191 4.120 0.001 0.000 0.254 73 V C 1.131 176.953 176.094 -0.454 0.000 1.120 73 V CA 1.728 63.771 62.300 -0.428 0.000 1.114 73 V CB 0.990 32.367 31.823 -0.743 0.000 0.756 73 V HN 0.607 nan 8.190 nan 0.000 0.467 74 T N -0.566 113.786 114.554 -0.337 0.000 2.722 74 T HA 0.171 4.522 4.350 0.001 0.000 0.314 74 T C -0.472 174.111 174.700 -0.196 0.000 1.675 74 T CA 0.024 61.962 62.100 -0.270 0.000 1.003 74 T CB 1.477 70.154 68.868 -0.319 0.000 1.602 74 T HN 0.234 nan 8.240 nan 0.000 0.496 75 N N 0.712 119.320 118.700 -0.154 0.000 2.171 75 N HA 0.109 4.849 4.740 0.001 0.000 0.212 75 N C -0.578 174.860 175.510 -0.120 0.000 1.184 75 N CA -0.177 52.798 53.050 -0.126 0.000 0.888 75 N CB 0.750 39.176 38.487 -0.102 0.000 1.038 75 N HN 0.510 nan 8.380 nan 0.000 0.517 76 E N 1.218 121.340 120.200 -0.129 0.000 2.113 76 E HA 0.386 4.737 4.350 0.001 0.000 0.273 76 E C -0.974 175.555 176.600 -0.117 0.000 0.924 76 E CA -0.598 55.727 56.400 -0.123 0.000 0.764 76 E CB 2.669 32.291 29.700 -0.130 0.000 1.104 76 E HN -0.046 nan 8.360 nan 0.000 0.406 77 V N 5.183 125.033 119.914 -0.106 0.000 2.567 77 V HA 0.407 4.528 4.120 0.001 0.000 0.298 77 V C 0.047 176.101 176.094 -0.067 0.000 1.047 77 V CA -0.786 61.462 62.300 -0.086 0.000 0.880 77 V CB 1.521 33.285 31.823 -0.099 0.000 1.009 77 V HN 0.569 nan 8.190 nan 0.000 0.429 78 I N 1.459 122.002 120.570 -0.045 0.000 2.910 78 I HA 0.869 5.039 4.170 0.001 0.000 0.310 78 I C -0.287 175.865 176.117 0.058 0.000 1.043 78 I CA -0.376 60.922 61.300 -0.003 0.000 1.053 78 I CB 2.770 40.752 38.000 -0.029 0.000 1.242 78 I HN 0.469 nan 8.210 nan 0.000 0.452 79 T N 3.554 118.170 114.554 0.103 0.000 2.779 79 T HA 0.680 5.030 4.350 0.001 0.000 0.280 79 T C -0.245 174.586 174.700 0.217 0.000 0.987 79 T CA -0.482 61.691 62.100 0.123 0.000 0.966 79 T CB 1.406 70.317 68.868 0.071 0.000 0.933 79 T HN 0.786 nan 8.240 nan 0.000 0.442 80 A N 4.054 127.012 122.820 0.230 0.000 2.253 80 A HA 0.590 4.911 4.320 0.001 0.000 0.316 80 A C 0.147 177.813 177.584 0.135 0.000 1.327 80 A CA -0.774 51.406 52.037 0.239 0.000 0.917 80 A CB 0.283 19.481 19.000 0.331 0.000 1.162 80 A HN 0.783 nan 8.150 nan 0.000 0.535 81 R N 2.158 122.722 120.500 0.106 0.000 2.215 81 R HA 0.443 4.783 4.340 0.001 0.000 0.336 81 R C -0.970 175.400 176.300 0.117 0.000 0.996 81 R CA -0.445 55.727 56.100 0.120 0.000 0.847 81 R CB 1.639 31.997 30.300 0.095 0.000 1.127 81 R HN 0.486 nan 8.270 nan 0.000 0.465 82 V N 3.108 123.070 119.914 0.079 0.000 2.461 82 V HA 0.099 4.220 4.120 0.001 0.000 0.275 82 V C 0.728 176.685 176.094 -0.229 0.000 1.047 82 V CA -0.417 61.816 62.300 -0.111 0.000 0.955 82 V CB 1.337 33.072 31.823 -0.147 0.000 0.988 82 V HN 0.879 nan 8.190 nan 0.000 0.471 83 S N 3.539 119.118 115.700 -0.203 0.000 2.603 83 S HA 0.139 4.610 4.470 0.001 0.000 0.268 83 S C 1.393 175.751 174.600 -0.404 0.000 1.317 83 S CA 0.053 58.157 58.200 -0.160 0.000 1.012 83 S CB 1.227 64.466 63.200 0.065 0.000 0.926 83 S HN 0.769 nan 8.310 nan 0.000 0.539 84 S N 1.563 117.114 115.700 -0.247 0.000 2.421 84 S HA -0.185 4.285 4.470 0.001 0.000 0.239 84 S C 1.272 175.839 174.600 -0.055 0.000 1.054 84 S CA 1.740 59.841 58.200 -0.165 0.000 1.035 84 S CB -0.668 62.509 63.200 -0.039 0.000 0.840 84 S HN 0.914 nan 8.310 nan 0.000 0.475 85 E N 0.410 120.582 120.200 -0.047 0.000 2.465 85 E HA 0.353 4.704 4.350 0.001 0.000 0.195 85 E C 1.151 177.807 176.600 0.095 0.000 1.028 85 E CA 0.457 56.900 56.400 0.072 0.000 0.899 85 E CB -0.158 29.576 29.700 0.058 0.000 1.032 85 E HN 0.552 nan 8.360 nan 0.000 0.468 86 G N 1.725 110.447 108.800 -0.131 0.000 2.179 86 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 86 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 86 G C 0.314 175.088 174.900 -0.209 0.000 0.977 86 G CA 0.380 45.383 45.100 -0.162 0.000 0.641 86 G HN 0.218 nan 8.290 nan 0.000 0.533 87 K N 0.181 120.454 120.400 -0.212 0.000 2.270 87 K HA 0.608 4.929 4.320 0.001 0.000 0.276 87 K C 0.146 176.421 176.600 -0.543 0.000 1.023 87 K CA -0.160 55.929 56.287 -0.331 0.000 0.955 87 K CB 1.298 33.649 32.500 -0.248 0.000 0.975 87 K HN 0.144 nan 8.250 nan 0.000 0.471 88 V N 5.369 124.822 119.914 -0.769 0.000 2.448 88 V HA 0.372 4.493 4.120 0.001 0.000 0.295 88 V C -1.379 174.097 176.094 -1.031 0.000 1.025 88 V CA -0.716 61.144 62.300 -0.734 0.000 0.859 88 V CB 0.904 32.388 31.823 -0.566 0.000 0.988 88 V HN 0.590 nan 8.190 nan 0.000 0.431 89 Y N 4.373 124.420 120.300 -0.422 0.000 2.326 89 Y HA 0.610 5.160 4.550 0.001 0.000 0.329 89 Y C -0.483 175.257 175.900 -0.267 0.000 0.973 89 Y CA -0.993 56.916 58.100 -0.317 0.000 1.162 89 Y CB 1.239 39.612 38.460 -0.144 0.000 1.147 89 Y HN 0.494 nan 8.280 nan 0.000 0.456 90 F N 3.216 123.269 119.950 0.172 0.000 2.421 90 F HA 0.163 4.691 4.527 0.001 0.000 0.358 90 F C 1.307 177.188 175.800 0.135 0.000 1.115 90 F CA -1.547 56.550 58.000 0.162 0.000 1.160 90 F CB 0.709 39.852 39.000 0.238 0.000 1.123 90 F HN 0.577 nan 8.300 nan 0.000 0.508 91 D N 1.431 121.986 120.400 0.258 0.000 2.263 91 D HA -0.122 4.519 4.640 0.001 0.000 0.208 91 D C 0.046 176.418 176.300 0.120 0.000 0.971 91 D CA 1.330 55.418 54.000 0.147 0.000 0.867 91 D CB 0.206 41.059 40.800 0.089 0.000 0.929 91 D HN 0.506 nan 8.370 nan 0.000 0.492 92 K N -1.642 118.837 120.400 0.130 0.000 2.466 92 K HA 0.494 4.814 4.320 0.001 0.000 0.277 92 K C -1.054 175.576 176.600 0.051 0.000 1.039 92 K CA -1.011 55.316 56.287 0.066 0.000 0.904 92 K CB 1.378 33.874 32.500 -0.008 0.000 1.506 92 K HN -0.293 nan 8.250 nan 0.000 0.441 93 K N 0.950 121.326 120.400 -0.040 0.000 2.203 93 K HA 0.465 4.786 4.320 0.001 0.000 0.251 93 K C -0.867 175.416 176.600 -0.528 0.000 0.944 93 K CA -0.768 55.387 56.287 -0.221 0.000 0.829 93 K CB 0.817 33.374 32.500 0.095 0.000 1.125 93 K HN 0.284 nan 8.250 nan 0.000 0.430 94 L N 0.840 121.359 121.223 -1.173 0.000 2.439 94 L HA 0.385 4.726 4.340 0.001 0.000 0.261 94 L C 0.359 176.976 176.870 -0.421 0.000 1.153 94 L CA 0.492 54.882 54.840 -0.750 0.000 0.808 94 L CB 1.317 42.859 42.059 -0.862 0.000 1.126 94 L HN 0.606 nan 8.230 nan 0.000 0.460 99 A N 2.709 125.492 122.820 -0.060 0.000 2.312 99 A HA 0.734 5.055 4.320 0.001 0.000 0.326 99 A C 0.546 178.086 177.584 -0.073 0.000 1.172 99 A CA -0.373 51.635 52.037 -0.049 0.000 0.821 99 A CB 0.041 19.010 19.000 -0.051 0.000 1.166 99 A HN 1.629 nan 8.150 nan 0.000 0.493 100 N N 0.036 118.719 118.700 -0.029 0.000 2.705 100 N HA -0.106 4.635 4.740 0.001 0.000 0.255 100 N C -2.650 172.827 175.510 -0.055 0.000 1.008 100 N CA 1.120 54.152 53.050 -0.030 0.000 0.742 100 N CB -1.442 36.884 38.487 -0.268 0.000 0.906 100 N HN 0.541 nan 8.380 nan 0.000 0.541 101 P HA 0.159 nan 4.420 nan 0.000 0.271 101 P C 0.434 177.767 177.300 0.055 0.000 1.220 101 P CA 0.135 63.219 63.100 -0.026 0.000 0.768 101 P CB 0.785 32.454 31.700 -0.051 0.000 0.848 102 I N 3.143 123.734 120.570 0.034 0.000 2.359 102 I HA 0.246 4.416 4.170 0.001 0.000 0.294 102 I C 0.046 176.227 176.117 0.107 0.000 0.987 102 I CA -0.999 60.389 61.300 0.147 0.000 1.225 102 I CB 1.835 39.897 38.000 0.105 0.000 1.366 102 I HN 0.006 nan 8.210 nan 0.000 0.466 103 V N 6.832 126.857 119.914 0.185 0.000 2.326 103 V HA 0.218 4.339 4.120 0.001 0.000 0.281 103 V C -0.089 176.117 176.094 0.187 0.000 1.015 103 V CA -0.941 61.446 62.300 0.145 0.000 0.823 103 V CB 1.131 33.032 31.823 0.130 0.000 1.009 103 V HN 0.634 nan 8.190 nan 0.000 0.436 104 K N 4.267 124.735 120.400 0.112 0.000 2.292 104 K HA 0.406 4.726 4.320 0.001 0.000 0.290 104 K C -0.490 176.170 176.600 0.101 0.000 1.083 104 K CA -0.315 56.024 56.287 0.086 0.000 0.918 104 K CB 0.936 33.433 32.500 -0.004 0.000 1.089 104 K HN 0.450 nan 8.250 nan 0.000 0.473 105 V N 2.935 122.903 119.914 0.090 0.000 2.530 105 V HA 0.142 4.263 4.120 0.001 0.000 0.282 105 V C 0.221 176.315 176.094 0.001 0.000 1.048 105 V CA -0.355 61.966 62.300 0.035 0.000 0.997 105 V CB 0.867 32.668 31.823 -0.038 0.000 0.987 105 V HN 0.795 nan 8.190 nan 0.000 0.477 106 E N 3.921 124.160 120.200 0.065 0.000 2.263 106 E HA 0.457 4.807 4.350 0.001 0.000 0.268 106 E C -1.839 174.951 176.600 0.317 0.000 0.884 106 E CA -0.700 55.817 56.400 0.195 0.000 0.766 106 E CB 1.331 31.111 29.700 0.134 0.000 1.196 106 E HN 0.423 nan 8.360 nan 0.000 0.416 107 F N 4.089 124.301 119.950 0.436 0.000 2.404 107 F HA 0.309 4.837 4.527 0.002 0.000 0.358 107 F C 1.397 177.222 175.800 0.040 0.000 1.120 107 F CA -1.152 56.946 58.000 0.164 0.000 1.144 107 F CB 1.305 40.489 39.000 0.305 0.000 1.133 107 F HN 0.499 nan 8.300 nan 0.000 0.495 108 K N 0.683 121.136 120.400 0.088 0.000 2.097 108 K HA -0.158 4.163 4.320 0.001 0.000 0.206 108 K C 0.323 176.918 176.600 -0.008 0.000 1.049 108 K CA 1.062 57.345 56.287 -0.006 0.000 0.933 108 K CB -0.008 32.450 32.500 -0.070 0.000 0.717 108 K HN 0.461 nan 8.250 nan 0.000 0.442 109 D N 1.933 122.311 120.400 -0.035 0.000 2.563 109 D HA 0.000 4.641 4.640 0.001 0.000 0.222 109 D C 0.530 176.968 176.300 0.230 0.000 1.145 109 D CA -0.171 53.869 54.000 0.067 0.000 1.001 109 D CB -0.215 40.645 40.800 0.100 0.000 1.049 109 D HN 0.103 nan 8.370 nan 0.000 0.515 110 N N 1.342 120.130 118.700 0.146 0.000 2.336 110 N HA -0.081 4.660 4.740 0.001 0.000 0.189 110 N C -0.157 175.307 175.510 -0.077 0.000 1.113 110 N CA 0.136 53.297 53.050 0.186 0.000 0.858 110 N CB 0.237 38.725 38.487 0.001 0.000 0.970 110 N HN 0.122 nan 8.380 nan 0.000 0.471 111 K N 0.932 121.197 120.400 -0.226 0.000 2.724 111 K HA 0.197 4.518 4.320 0.001 0.000 0.198 111 K C -0.759 175.814 176.600 -0.045 0.000 1.099 111 K CA -0.303 55.591 56.287 -0.655 0.000 1.025 111 K CB 0.070 32.192 32.500 -0.629 0.000 1.509 111 K HN 0.014 nan 8.250 nan 0.000 0.564 112 N N 0.832 119.628 118.700 0.160 0.000 2.569 112 N HA 0.148 4.888 4.740 0.001 0.000 0.254 112 N C 0.421 176.046 175.510 0.192 0.000 1.004 112 N CA -0.138 53.030 53.050 0.196 0.000 0.904 112 N CB 1.597 40.226 38.487 0.237 0.000 1.165 112 N HN 0.499 nan 8.380 nan 0.000 0.513 113 G N 1.951 110.827 108.800 0.126 0.000 2.848 113 G HA2 -0.144 3.817 3.960 0.001 0.000 0.208 113 G HA3 -0.144 3.817 3.960 0.001 0.000 0.208 113 G C 0.635 175.254 174.900 -0.468 0.000 1.152 113 G CA -0.141 44.930 45.100 -0.049 0.000 0.789 113 G HN 0.478 nan 8.290 nan 0.000 0.531 114 N N 0.712 119.227 118.700 -0.310 0.000 2.482 114 N HA 0.184 4.925 4.740 0.001 0.000 0.242 114 N C 0.657 175.972 175.510 -0.326 0.000 1.100 114 N CA -0.897 51.916 53.050 -0.395 0.000 0.946 114 N CB 0.170 38.505 38.487 -0.253 0.000 1.227 114 N HN -0.035 nan 8.380 nan 0.000 0.508 115 F N 2.055 121.851 119.950 -0.257 0.000 2.293 115 F HA 0.021 4.549 4.527 0.001 0.000 0.300 115 F C 2.121 177.730 175.800 -0.319 0.000 1.086 115 F CA 0.663 58.481 58.000 -0.304 0.000 1.375 115 F CB -0.173 38.457 39.000 -0.616 0.000 1.045 115 F HN 0.467 nan 8.300 nan 0.000 0.516 116 K N 0.285 120.549 120.400 -0.226 0.000 2.062 116 K HA -0.182 4.138 4.320 0.001 0.000 0.205 116 K C 2.115 178.643 176.600 -0.120 0.000 1.051 116 K CA 1.323 57.525 56.287 -0.141 0.000 0.941 116 K CB -0.103 32.296 32.500 -0.168 0.000 0.719 116 K HN 0.203 nan 8.250 nan 0.000 0.440 117 E N 0.628 120.665 120.200 -0.271 0.000 2.047 117 E HA -0.145 4.206 4.350 0.001 0.000 0.191 117 E C 1.618 177.705 176.600 -0.854 0.000 0.987 117 E CA 1.204 57.290 56.400 -0.524 0.000 0.799 117 E CB 0.128 29.486 29.700 -0.569 0.000 0.752 117 E HN 0.279 nan 8.360 nan 0.000 0.449 118 N N -0.061 118.303 118.700 -0.561 0.000 2.309 118 N HA -0.143 4.598 4.740 0.001 0.000 0.182 118 N C 1.694 177.256 175.510 0.087 0.000 1.018 118 N CA 0.919 53.786 53.050 -0.306 0.000 0.876 118 N CB -0.043 38.562 38.487 0.197 0.000 0.972 118 N HN 0.175 nan 8.380 nan 0.000 0.434 119 A N 0.650 123.579 122.820 0.181 0.000 1.930 119 A HA -0.173 4.148 4.320 0.001 0.000 0.217 119 A C 2.029 179.882 177.584 0.448 0.000 1.175 119 A CA 0.854 53.135 52.037 0.406 0.000 0.627 119 A CB -0.742 18.530 19.000 0.455 0.000 0.815 119 A HN 0.422 nan 8.150 nan 0.000 0.443 120 Y N -0.637 119.746 120.300 0.138 0.000 2.163 120 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 120 Y C 2.077 178.024 175.900 0.079 0.000 1.136 120 Y CA 1.478 59.620 58.100 0.070 0.000 1.147 120 Y CB -0.431 38.009 38.460 -0.033 0.000 0.987 120 Y HN 0.433 nan 8.280 nan 0.000 0.509 121 W N 0.701 121.886 121.300 -0.192 0.000 2.342 121 W HA -0.207 4.453 4.660 0.000 0.000 0.297 121 W C 2.357 178.815 176.519 -0.100 0.000 1.213 121 W CA 1.126 58.281 57.345 -0.317 0.000 1.251 121 W CB -1.241 27.905 29.460 -0.523 0.000 1.136 121 W HN 0.203 nan 8.180 nan 0.000 0.526 122 I N 0.396 121.135 120.570 0.283 0.000 2.179 122 I HA -0.327 3.844 4.170 0.001 0.000 0.242 122 I C 2.552 178.579 176.117 -0.151 0.000 1.088 122 I CA 1.757 63.138 61.300 0.135 0.000 1.357 122 I CB -0.659 37.407 38.000 0.111 0.000 1.051 122 I HN -0.097 nan 8.210 nan 0.000 0.409 123 K N 1.020 121.344 120.400 -0.127 0.000 2.063 123 K HA -0.237 4.083 4.320 0.001 0.000 0.208 123 K C 2.023 178.499 176.600 -0.208 0.000 1.048 123 K CA 1.544 57.735 56.287 -0.160 0.000 0.928 123 K CB -0.009 32.219 32.500 -0.454 0.000 0.713 123 K HN 0.147 nan 8.250 nan 0.000 0.442 124 E N 0.689 120.718 120.200 -0.286 0.000 2.070 124 E HA -0.178 4.173 4.350 0.001 0.000 0.197 124 E C 2.177 178.709 176.600 -0.114 0.000 1.004 124 E CA 1.308 57.558 56.400 -0.249 0.000 0.805 124 E CB -0.556 28.944 29.700 -0.333 0.000 0.744 124 E HN 0.192 nan 8.360 nan 0.000 0.451 125 V N 1.432 121.317 119.914 -0.048 0.000 2.255 125 V HA -0.266 3.854 4.120 0.001 0.000 0.247 125 V C 2.584 178.702 176.094 0.040 0.000 1.051 125 V CA 1.678 64.008 62.300 0.049 0.000 1.018 125 V CB -0.526 31.351 31.823 0.089 0.000 0.641 125 V HN 0.198 nan 8.190 nan 0.000 0.445 126 L N -0.415 120.748 121.223 -0.100 0.000 2.056 126 L HA -0.135 4.206 4.340 0.001 0.000 0.207 126 L C 2.734 179.578 176.870 -0.043 0.000 1.078 126 L CA 1.669 56.419 54.840 -0.150 0.000 0.749 126 L CB -0.645 41.209 42.059 -0.343 0.000 0.901 126 L HN 0.401 nan 8.230 nan 0.000 0.433 127 S N -0.626 115.051 115.700 -0.037 0.000 2.359 127 S HA -0.243 4.227 4.470 0.001 0.000 0.223 127 S C 2.062 176.670 174.600 0.013 0.000 1.039 127 S CA 1.436 59.632 58.200 -0.008 0.000 1.042 127 S CB -0.067 63.111 63.200 -0.036 0.000 0.915 127 S HN 0.376 nan 8.310 nan 0.000 0.439 128 Q N 0.713 120.535 119.800 0.038 0.000 2.079 128 Q HA 0.047 4.387 4.340 0.001 0.000 0.200 128 Q C 2.391 178.460 176.000 0.115 0.000 0.974 128 Q CA 1.020 56.882 55.803 0.098 0.000 0.840 128 Q CB -0.783 28.051 28.738 0.159 0.000 0.898 128 Q HN 0.556 nan 8.270 nan 0.000 0.430 129 L N 0.724 122.042 121.223 0.158 0.000 2.021 129 L HA -0.283 4.058 4.340 0.001 0.000 0.215 129 L C 2.624 179.514 176.870 0.033 0.000 1.074 129 L CA 1.790 56.666 54.840 0.059 0.000 0.760 129 L CB -0.447 41.650 42.059 0.064 0.000 0.889 129 L HN 0.240 nan 8.230 nan 0.000 0.433 130 K N -0.411 120.009 120.400 0.033 0.000 2.025 130 K HA -0.206 4.115 4.320 0.001 0.000 0.207 130 K C 2.350 178.945 176.600 -0.007 0.000 1.049 130 K CA 1.740 58.047 56.287 0.033 0.000 0.933 130 K CB -0.141 32.389 32.500 0.049 0.000 0.714 130 K HN 0.184 nan 8.250 nan 0.000 0.438 131 S N -0.171 115.511 115.700 -0.030 0.000 2.423 131 S HA -0.120 4.351 4.470 0.001 0.000 0.231 131 S C 1.811 176.329 174.600 -0.135 0.000 1.014 131 S CA 1.048 59.216 58.200 -0.054 0.000 0.965 131 S CB -0.082 63.096 63.200 -0.036 0.000 0.785 131 S HN 0.427 nan 8.310 nan 0.000 0.495 132 Q N -1.268 118.363 119.800 -0.281 0.000 2.226 132 Q HA 0.181 4.522 4.340 0.001 0.000 0.199 132 Q C 0.708 176.340 176.000 -0.612 0.000 0.945 132 Q CA 0.893 56.333 55.803 -0.606 0.000 0.861 132 Q CB 0.080 28.145 28.738 -1.123 0.000 0.953 132 Q HN 0.683 nan 8.270 nan 0.000 0.490 133 F N -1.323 118.598 119.950 -0.049 0.000 2.706 133 F HA 0.374 4.902 4.527 0.001 0.000 0.313 133 F C 1.083 176.864 175.800 -0.032 0.000 1.096 133 F CA 0.238 58.201 58.000 -0.061 0.000 1.219 133 F CB 0.933 39.858 39.000 -0.124 0.000 1.051 133 F HN 0.105 nan 8.300 nan 0.000 0.568 134 G N 1.385 110.242 108.800 0.095 0.000 2.147 134 G HA2 -0.321 3.640 3.960 0.001 0.000 0.244 134 G HA3 -0.321 3.640 3.960 0.001 0.000 0.244 134 G C 0.092 175.042 174.900 0.083 0.000 1.005 134 G CA -0.242 44.902 45.100 0.073 0.000 0.713 134 G HN 0.238 nan 8.290 nan 0.000 0.515 135 I N 0.824 121.454 120.570 0.101 0.000 2.587 135 I HA 0.158 4.328 4.170 0.001 0.000 0.284 135 I C 1.489 177.670 176.117 0.106 0.000 1.134 135 I CA 0.354 61.716 61.300 0.104 0.000 1.410 135 I CB 1.200 39.268 38.000 0.113 0.000 1.392 135 I HN 0.134 nan 8.210 nan 0.000 0.545 136 Q N 5.434 125.298 119.800 0.107 0.000 2.350 136 Q HA 0.173 4.514 4.340 0.001 0.000 0.225 136 Q C -0.241 175.844 176.000 0.142 0.000 0.878 136 Q CA 0.428 56.293 55.803 0.104 0.000 0.935 136 Q CB 0.575 29.354 28.738 0.068 0.000 1.099 136 Q HN 0.730 nan 8.270 nan 0.000 0.527 137 Q N -0.057 119.841 119.800 0.163 0.000 2.495 137 Q HA 0.710 5.051 4.340 0.001 0.000 0.287 137 Q C -0.868 175.301 176.000 0.281 0.000 1.078 137 Q CA -1.120 54.792 55.803 0.181 0.000 0.793 137 Q CB 2.258 31.041 28.738 0.074 0.000 1.459 137 Q HN -0.007 nan 8.270 nan 0.000 0.422 138 F N -1.450 118.540 119.950 0.067 0.000 2.678 138 F HA 0.630 5.157 4.527 0.001 0.000 0.308 138 F C -1.876 173.953 175.800 0.049 0.000 1.118 138 F CA -0.945 57.096 58.000 0.068 0.000 0.959 138 F CB 1.485 40.538 39.000 0.089 0.000 1.305 138 F HN 0.413 nan 8.300 nan 0.000 0.443 139 N N 1.269 120.008 118.700 0.065 0.000 2.459 139 N HA 0.546 5.286 4.740 0.001 0.000 0.288 139 N C -2.012 173.555 175.510 0.095 0.000 1.186 139 N CA -0.394 52.606 53.050 -0.083 0.000 0.917 139 N CB 2.217 40.593 38.487 -0.185 0.000 1.219 139 N HN 0.739 nan 8.380 nan 0.000 0.525 140 F N 0.538 120.356 119.950 -0.219 0.000 2.539 140 F HA 0.470 4.998 4.527 0.002 0.000 0.318 140 F C -1.352 174.234 175.800 -0.356 0.000 1.135 140 F CA -0.674 57.129 58.000 -0.329 0.000 0.915 140 F CB 1.111 39.674 39.000 -0.729 0.000 1.176 140 F HN 0.091 nan 8.300 nan 0.000 0.440 141 V N 5.294 124.483 119.914 -1.208 0.000 2.409 141 V HA 0.882 5.003 4.120 0.001 0.000 0.291 141 V C 0.069 175.383 176.094 -1.299 0.000 1.020 141 V CA -0.481 61.176 62.300 -1.071 0.000 0.848 141 V CB 1.081 32.159 31.823 -1.241 0.000 0.990 141 V HN 1.020 nan 8.190 nan 0.000 0.430 142 G N 1.941 110.254 108.800 -0.810 0.000 2.612 142 G HA2 0.616 4.577 3.960 0.001 0.000 0.298 142 G HA3 0.616 4.577 3.960 0.001 0.000 0.298 142 G C -1.766 173.150 174.900 0.027 0.000 1.336 142 G CA -0.459 44.395 45.100 -0.410 0.000 0.953 142 G HN 0.744 nan 8.290 nan 0.000 0.482 143 H N 0.868 119.943 119.070 0.009 0.000 2.600 143 H HA 0.613 5.169 4.556 -0.000 0.000 0.357 143 H C 0.421 175.828 175.328 0.132 0.000 1.106 143 H CA 0.277 56.365 56.048 0.067 0.000 1.193 143 H CB 2.017 31.803 29.762 0.039 0.000 1.594 143 H HN 0.806 nan 8.280 nan 0.000 0.526 150 F N 4.095 124.143 119.950 0.163 0.000 2.171 150 F HA 0.116 4.643 4.527 0.001 0.000 0.300 150 F C 2.298 178.197 175.800 0.166 0.000 1.090 150 F CA 1.702 59.701 58.000 -0.001 0.000 1.293 150 F CB -0.536 38.020 39.000 -0.740 0.000 1.013 150 F HN 0.280 nan 8.300 nan 0.000 0.486 151 A N -0.118 122.788 122.820 0.143 0.000 1.908 151 A HA -0.217 4.104 4.320 0.001 0.000 0.218 151 A C 2.123 179.646 177.584 -0.102 0.000 1.181 151 A CA 1.846 53.894 52.037 0.019 0.000 0.627 151 A CB -1.603 17.483 19.000 0.143 0.000 0.818 151 A HN 0.426 nan 8.150 nan 0.000 0.445 152 F N -1.908 118.063 119.950 0.035 0.000 2.365 152 F HA 0.034 4.561 4.527 0.001 0.000 0.300 152 F C 1.318 177.134 175.800 0.025 0.000 1.090 152 F CA 0.616 58.635 58.000 0.032 0.000 1.408 152 F CB -0.397 38.671 39.000 0.113 0.000 1.060 152 F HN 0.388 nan 8.300 nan 0.000 0.534 156 N N -0.332 118.146 118.700 -0.369 0.000 2.414 156 N HA 0.135 4.876 4.740 0.001 0.000 0.177 156 N C 0.457 175.489 175.510 -0.797 0.000 1.062 156 N CA 0.890 53.576 53.050 -0.607 0.000 0.890 156 N CB 0.331 38.336 38.487 -0.803 0.000 1.070 156 N HN 0.225 nan 8.380 nan 0.000 0.454 157 Y N -1.363 118.724 120.300 -0.354 0.000 2.610 157 Y HA 0.392 4.942 4.550 0.001 0.000 0.254 157 Y C 1.980 177.642 175.900 -0.397 0.000 1.110 157 Y CA -0.546 57.334 58.100 -0.366 0.000 1.238 157 Y CB -0.060 38.118 38.460 -0.469 0.000 1.322 157 Y HN -0.088 nan 8.280 nan 0.000 0.547 158 G N 0.144 108.742 108.800 -0.336 0.000 2.479 158 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 158 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 158 G C 0.968 175.787 174.900 -0.134 0.000 1.115 158 G CA 1.410 46.353 45.100 -0.262 0.000 0.757 158 G HN 0.204 nan 8.290 nan 0.000 0.560 159 D N -0.089 120.246 120.400 -0.107 0.000 2.363 159 D HA 0.075 4.716 4.640 0.001 0.000 0.214 159 D C -0.022 176.279 176.300 0.001 0.000 1.093 159 D CA -0.163 53.801 54.000 -0.060 0.000 0.837 159 D CB 0.307 41.061 40.800 -0.076 0.000 0.948 159 D HN 0.106 nan 8.370 nan 0.000 0.507 160 D N 0.915 121.336 120.400 0.035 0.000 2.383 160 D HA 0.058 4.699 4.640 0.001 0.000 0.245 160 D C 1.149 177.528 176.300 0.132 0.000 1.263 160 D CA -0.102 53.964 54.000 0.110 0.000 0.936 160 D CB 0.304 41.195 40.800 0.151 0.000 1.053 160 D HN -0.061 nan 8.370 nan 0.000 0.507 161 R N 1.691 122.264 120.500 0.123 0.000 2.341 161 R HA -0.119 4.222 4.340 0.001 0.000 0.213 161 R C 0.706 177.010 176.300 0.006 0.000 1.082 161 R CA 0.713 56.843 56.100 0.051 0.000 1.017 161 R CB 0.037 30.333 30.300 -0.007 0.000 0.860 161 R HN 0.539 nan 8.270 nan 0.000 0.473 162 H N -0.760 118.342 119.070 0.054 0.000 2.551 162 H HA 0.127 4.684 4.556 0.001 0.000 0.266 162 H C 0.215 175.583 175.328 0.068 0.000 0.977 162 H CA 0.312 56.392 56.048 0.053 0.000 1.163 162 H CB 0.206 29.994 29.762 0.044 0.000 1.381 162 H HN -0.013 nan 8.280 nan 0.000 0.581 163 L N 0.553 121.884 121.223 0.180 0.000 2.387 163 L HA 0.353 4.694 4.340 0.001 0.000 0.266 163 L C -1.972 175.008 176.870 0.183 0.000 1.059 163 L CA -2.378 52.566 54.840 0.174 0.000 0.801 163 L CB 1.048 43.240 42.059 0.222 0.000 1.223 163 L HN -0.072 nan 8.230 nan 0.000 0.456 164 P HA 0.040 nan 4.420 nan 0.000 0.270 164 P C -1.352 176.206 177.300 0.431 0.000 1.223 164 P CA -0.282 62.985 63.100 0.278 0.000 0.785 164 P CB 0.409 32.280 31.700 0.284 0.000 0.923 165 Q N 1.086 121.084 119.800 0.330 0.000 2.293 165 Q HA 0.372 4.713 4.340 0.001 0.000 0.261 165 Q C -0.562 175.420 176.000 -0.030 0.000 0.960 165 Q CA -1.029 54.888 55.803 0.190 0.000 0.882 165 Q CB 1.729 30.514 28.738 0.078 0.000 1.275 165 Q HN 0.336 nan 8.270 nan 0.000 0.445 166 L N 2.883 123.971 121.223 -0.226 0.000 2.367 166 L HA 0.125 4.465 4.340 0.001 0.000 0.275 166 L C 0.507 177.188 176.870 -0.315 0.000 1.129 166 L CA 0.641 55.094 54.840 -0.644 0.000 0.839 166 L CB 0.420 42.225 42.059 -0.424 0.000 1.133 166 L HN 0.415 nan 8.230 nan 0.000 0.453 167 K N 3.434 123.643 120.400 -0.320 0.000 2.313 167 K HA 0.307 4.628 4.320 0.001 0.000 0.215 167 K C -0.203 176.319 176.600 -0.131 0.000 1.109 167 K CA 0.735 56.919 56.287 -0.171 0.000 0.895 167 K CB 0.099 32.507 32.500 -0.154 0.000 1.234 167 K HN 0.492 nan 8.250 nan 0.000 0.463 168 K N 1.309 121.604 120.400 -0.175 0.000 2.324 168 K HA 0.307 4.628 4.320 0.001 0.000 0.253 168 K C -0.924 175.686 176.600 0.018 0.000 0.932 168 K CA -0.396 55.821 56.287 -0.118 0.000 0.799 168 K CB 2.651 34.881 32.500 -0.451 0.000 1.154 168 K HN 0.014 nan 8.250 nan 0.000 0.425 169 E N 2.717 123.058 120.200 0.234 0.000 2.210 169 E HA 0.357 4.708 4.350 0.001 0.000 0.266 169 E C -1.478 175.292 176.600 0.283 0.000 0.883 169 E CA -0.843 55.719 56.400 0.270 0.000 0.761 169 E CB 1.620 31.556 29.700 0.394 0.000 1.156 169 E HN 0.244 nan 8.360 nan 0.000 0.412 170 V N 4.674 124.687 119.914 0.165 0.000 2.444 170 V HA 0.415 4.535 4.120 0.001 0.000 0.294 170 V C -0.508 175.640 176.094 0.090 0.000 1.022 170 V CA -1.017 61.325 62.300 0.070 0.000 0.850 170 V CB 1.607 33.415 31.823 -0.024 0.000 0.992 170 V HN 0.651 nan 8.190 nan 0.000 0.426 171 N N 4.820 123.613 118.700 0.155 0.000 2.407 171 N HA 0.640 5.381 4.740 0.001 0.000 0.277 171 N C -1.222 174.391 175.510 0.172 0.000 0.995 171 N CA -0.392 52.797 53.050 0.231 0.000 0.903 171 N CB 2.888 41.611 38.487 0.394 0.000 1.218 171 N HN 0.461 nan 8.380 nan 0.000 0.487 172 I N 1.097 121.757 120.570 0.150 0.000 2.377 172 I HA 0.341 4.512 4.170 0.001 0.000 0.293 172 I C 0.787 176.978 176.117 0.124 0.000 0.987 172 I CA -0.535 60.867 61.300 0.169 0.000 1.185 172 I CB 1.557 39.684 38.000 0.212 0.000 1.341 172 I HN 0.659 nan 8.210 nan 0.000 0.455 173 A N 4.136 127.049 122.820 0.155 0.000 2.610 173 A HA -0.067 4.254 4.320 0.001 0.000 0.299 173 A C 0.862 178.466 177.584 0.033 0.000 1.487 173 A CA 0.501 52.605 52.037 0.111 0.000 0.743 173 A CB -2.161 16.854 19.000 0.026 0.000 1.070 173 A HN 1.198 nan 8.150 nan 0.000 0.439 174 G N -1.062 107.782 108.800 0.073 0.000 2.491 174 G HA2 0.518 4.479 3.960 0.001 0.000 0.238 174 G HA3 0.518 4.479 3.960 0.001 0.000 0.238 174 G C 0.843 175.621 174.900 -0.204 0.000 1.277 174 G CA 0.350 45.370 45.100 -0.132 0.000 0.851 174 G HN 1.922 nan 8.290 nan 0.000 0.573 175 V N -0.131 119.516 119.914 -0.444 0.000 2.988 175 V HA 0.261 4.382 4.120 0.001 0.000 0.356 175 V C 1.033 177.045 176.094 -0.137 0.000 1.380 175 V CA -0.521 61.661 62.300 -0.197 0.000 1.184 175 V CB -1.373 30.383 31.823 -0.111 0.000 1.204 175 V HN 0.648 nan 8.190 nan 0.000 0.530 176 Y N 0.706 121.070 120.300 0.107 0.000 2.151 176 Y HA -0.097 4.454 4.550 0.001 0.000 0.284 176 Y C 2.180 178.235 175.900 0.259 0.000 1.166 176 Y CA 2.188 60.391 58.100 0.172 0.000 1.163 176 Y CB -0.424 38.176 38.460 0.233 0.000 0.974 176 Y HN 0.507 nan 8.280 nan 0.000 0.511 177 N N 0.166 119.031 118.700 0.276 0.000 2.380 177 N HA 0.337 5.077 4.740 0.001 0.000 0.255 177 N C -0.261 175.281 175.510 0.054 0.000 1.158 177 N CA 0.700 53.805 53.050 0.091 0.000 0.878 177 N CB 0.237 38.587 38.487 -0.229 0.000 1.138 177 N HN 0.423 nan 8.380 nan 0.000 0.509 178 G N -0.070 108.783 108.800 0.088 0.000 2.541 178 G HA2 -0.082 3.879 3.960 0.001 0.000 0.686 178 G HA3 -0.082 3.879 3.960 0.001 0.000 0.686 178 G C -1.427 173.492 174.900 0.032 0.000 1.286 178 G CA -0.875 44.266 45.100 0.069 0.000 0.894 178 G HN 0.105 nan 8.290 nan 0.000 0.575 179 I N 0.318 120.904 120.570 0.026 0.000 2.433 179 I HA 0.458 4.629 4.170 0.001 0.000 0.292 179 I C 0.840 176.949 176.117 -0.013 0.000 1.001 179 I CA -0.752 60.546 61.300 -0.003 0.000 1.119 179 I CB 1.721 39.715 38.000 -0.009 0.000 1.289 179 I HN 0.598 nan 8.210 nan 0.000 0.438 180 L N 7.404 128.612 121.223 -0.026 0.000 2.559 180 L HA 0.046 4.386 4.340 0.001 0.000 0.274 180 L C 0.091 176.948 176.870 -0.021 0.000 1.205 180 L CA 0.486 55.313 54.840 -0.022 0.000 0.907 180 L CB -0.430 41.615 42.059 -0.025 0.000 1.153 180 L HN 0.770 nan 8.230 nan 0.000 0.490 184 E N 0.171 120.371 120.200 -0.001 0.000 2.378 184 E HA 0.329 4.680 4.350 0.001 0.000 0.283 184 E C -1.699 174.894 176.600 -0.010 0.000 0.979 184 E CA -0.475 55.919 56.400 -0.010 0.000 0.795 184 E CB 1.365 31.057 29.700 -0.013 0.000 1.221 184 E HN 0.310 nan 8.360 nan 0.000 0.428 185 N N 1.198 119.890 118.700 -0.012 0.000 2.405 185 N HA 0.313 5.054 4.740 0.001 0.000 0.299 185 N C -0.860 174.647 175.510 -0.006 0.000 1.075 185 N CA -0.707 52.338 53.050 -0.008 0.000 0.884 185 N CB 1.983 40.466 38.487 -0.008 0.000 1.194 185 N HN 0.102 nan 8.380 nan 0.000 0.491 186 V N 3.329 123.244 119.914 0.002 0.000 2.742 186 V HA -0.227 3.894 4.120 0.001 0.000 0.302 186 V C 0.750 176.853 176.094 0.015 0.000 1.133 186 V CA 0.717 63.025 62.300 0.014 0.000 1.284 186 V CB -0.513 31.322 31.823 0.020 0.000 0.850 186 V HN 0.875 nan 8.190 nan 0.000 0.494 187 N N 2.127 120.842 118.700 0.024 0.000 2.678 187 N HA -0.240 4.501 4.740 0.001 0.000 0.250 187 N C 1.394 176.888 175.510 -0.026 0.000 1.136 187 N CA 1.478 54.531 53.050 0.005 0.000 0.757 187 N CB -0.443 38.064 38.487 0.033 0.000 1.135 187 N HN 0.961 nan 8.380 nan 0.000 0.565 188 E N 0.593 120.777 120.200 -0.026 0.000 2.008 188 E HA -0.001 4.349 4.350 0.001 0.000 0.191 188 E C 0.586 177.155 176.600 -0.053 0.000 0.986 188 E CA 0.448 56.827 56.400 -0.035 0.000 0.807 188 E CB 0.183 29.866 29.700 -0.029 0.000 0.766 188 E HN 0.364 nan 8.360 nan 0.000 0.450 189 I N 2.223 122.755 120.570 -0.062 0.000 2.496 189 I HA 0.094 4.265 4.170 0.001 0.000 0.285 189 I C -0.404 175.654 176.117 -0.098 0.000 1.080 189 I CA -0.279 60.970 61.300 -0.085 0.000 1.404 189 I CB 0.750 38.691 38.000 -0.098 0.000 1.403 189 I HN 0.141 nan 8.210 nan 0.000 0.539 190 I N 7.101 127.607 120.570 -0.105 0.000 2.433 190 I HA 0.304 4.475 4.170 0.001 0.000 0.292 190 I C 0.253 176.296 176.117 -0.123 0.000 1.001 190 I CA -0.530 60.702 61.300 -0.112 0.000 1.119 190 I CB 1.677 39.616 38.000 -0.102 0.000 1.289 190 I HN 0.299 nan 8.210 nan 0.000 0.438 191 V N 1.062 120.903 119.914 -0.121 0.000 3.234 191 V HA 0.647 4.768 4.120 0.001 0.000 0.317 191 V C -0.021 176.011 176.094 -0.103 0.000 1.081 191 V CA -0.604 61.620 62.300 -0.127 0.000 1.037 191 V CB 1.120 32.873 31.823 -0.117 0.000 1.148 191 V HN 0.577 nan 8.190 nan 0.000 0.453 192 D N 0.231 120.569 120.400 -0.104 0.000 2.398 192 D HA 0.306 4.947 4.640 0.001 0.000 0.264 192 D C 1.144 177.419 176.300 -0.041 0.000 1.263 192 D CA -0.346 53.608 54.000 -0.077 0.000 1.037 192 D CB 0.341 41.091 40.800 -0.083 0.000 1.101 192 D HN 0.550 nan 8.370 nan 0.000 0.551 193 K N -0.106 120.279 120.400 -0.026 0.000 2.262 193 K HA -0.003 4.318 4.320 0.001 0.000 0.200 193 K C 1.515 178.117 176.600 0.003 0.000 1.049 193 K CA 0.714 57.000 56.287 -0.003 0.000 0.979 193 K CB -0.040 32.459 32.500 -0.002 0.000 0.773 193 K HN 0.349 nan 8.250 nan 0.000 0.474 194 Q N -0.349 119.447 119.800 -0.007 0.000 2.403 194 Q HA 0.127 4.467 4.340 0.001 0.000 0.203 194 Q C 0.689 176.699 176.000 0.018 0.000 0.932 194 Q CA 0.500 56.305 55.803 0.004 0.000 0.945 194 Q CB 0.598 29.355 28.738 0.032 0.000 1.045 194 Q HN 0.472 nan 8.270 nan 0.000 0.511 195 G N 0.649 109.445 108.800 -0.006 0.000 2.175 195 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 195 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 195 G C 0.226 175.099 174.900 -0.046 0.000 0.982 195 G CA -0.277 44.822 45.100 -0.002 0.000 0.641 195 G HN 0.135 nan 8.290 nan 0.000 0.527 196 K N 1.710 122.005 120.400 -0.176 0.000 2.416 196 K HA 0.316 4.637 4.320 0.001 0.000 0.283 196 K C -2.373 174.038 176.600 -0.315 0.000 1.037 196 K CA -1.188 54.825 56.287 -0.457 0.000 0.995 196 K CB 0.857 32.928 32.500 -0.716 0.000 0.938 196 K HN 0.162 nan 8.250 nan 0.000 0.475 197 P HA 0.088 nan 4.420 nan 0.000 0.284 197 P C 0.352 177.511 177.300 -0.235 0.000 1.253 197 P CA -0.264 62.661 63.100 -0.292 0.000 0.800 197 P CB 0.982 32.433 31.700 -0.415 0.000 0.961 198 S N 2.558 118.152 115.700 -0.175 0.000 2.442 198 S HA -0.116 4.355 4.470 0.001 0.000 0.236 198 S C 0.895 175.425 174.600 -0.117 0.000 1.007 198 S CA 0.694 58.814 58.200 -0.134 0.000 0.965 198 S CB -0.244 62.892 63.200 -0.106 0.000 0.773 198 S HN 0.528 nan 8.310 nan 0.000 0.504 202 A N 0.615 123.531 122.820 0.160 0.000 1.902 202 A HA 0.046 4.367 4.320 0.001 0.000 0.217 202 A C 1.978 179.701 177.584 0.233 0.000 1.181 202 A CA 2.619 54.756 52.037 0.167 0.000 0.623 202 A CB -0.803 18.276 19.000 0.132 0.000 0.818 202 A HN 0.718 nan 8.150 nan 0.000 0.443 203 A N -1.600 121.402 122.820 0.304 0.000 1.902 203 A HA -0.110 4.210 4.320 0.001 0.000 0.217 203 A C 2.140 179.920 177.584 0.326 0.000 1.181 203 A CA 1.643 53.937 52.037 0.427 0.000 0.623 203 A CB -0.870 18.444 19.000 0.523 0.000 0.818 203 A HN 0.660 nan 8.150 nan 0.000 0.443 204 Y N 0.656 121.053 120.300 0.163 0.000 2.128 204 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 204 Y C 2.542 178.482 175.900 0.066 0.000 1.154 204 Y CA 2.199 60.359 58.100 0.100 0.000 1.149 204 Y CB -0.213 38.302 38.460 0.091 0.000 0.976 204 Y HN 0.246 nan 8.280 nan 0.000 0.505 205 R N -0.143 120.486 120.500 0.215 0.000 2.193 205 R HA -0.183 4.158 4.340 0.001 0.000 0.229 205 R C 1.906 178.224 176.300 0.030 0.000 1.110 205 R CA 1.527 57.697 56.100 0.117 0.000 0.988 205 R CB -0.309 30.074 30.300 0.139 0.000 0.871 205 R HN 0.578 nan 8.270 nan 0.000 0.458 206 Q N 0.071 119.901 119.800 0.049 0.000 2.472 206 Q HA 0.026 4.366 4.340 0.001 0.000 0.208 206 Q C 1.109 177.022 176.000 -0.146 0.000 0.958 206 Q CA 0.567 56.387 55.803 0.028 0.000 0.932 206 Q CB 0.365 29.230 28.738 0.211 0.000 1.007 206 Q HN 0.341 nan 8.270 nan 0.000 0.508 207 L N -0.144 120.922 121.223 -0.261 0.000 2.857 207 L HA 0.140 4.480 4.340 0.001 0.000 0.249 207 L C 1.343 178.017 176.870 -0.325 0.000 1.172 207 L CA -0.076 54.536 54.840 -0.382 0.000 0.980 207 L CB 0.312 42.071 42.059 -0.500 0.000 1.299 207 L HN 0.167 nan 8.230 nan 0.000 0.535 208 L N -0.754 120.331 121.223 -0.230 0.000 2.141 208 L HA -0.128 4.212 4.340 0.001 0.000 0.209 208 L C 2.279 179.111 176.870 -0.063 0.000 1.094 208 L CA 1.027 55.763 54.840 -0.173 0.000 0.763 208 L CB -0.167 41.852 42.059 -0.067 0.000 0.908 208 L HN 0.232 nan 8.230 nan 0.000 0.437 209 S N -0.332 115.350 115.700 -0.029 0.000 2.522 209 S HA -0.053 4.418 4.470 0.001 0.000 0.227 209 S C 1.740 176.331 174.600 -0.015 0.000 0.986 209 S CA 0.154 58.379 58.200 0.043 0.000 0.929 209 S CB -0.066 63.108 63.200 -0.043 0.000 0.769 209 S HN 0.223 nan 8.310 nan 0.000 0.529 210 L N 2.447 123.631 121.223 -0.065 0.000 2.021 210 L HA -0.234 4.107 4.340 0.001 0.000 0.215 210 L C 2.142 179.012 176.870 0.001 0.000 1.074 210 L CA 2.072 56.865 54.840 -0.077 0.000 0.760 210 L CB -1.151 40.815 42.059 -0.155 0.000 0.889 210 L HN 0.567 nan 8.230 nan 0.000 0.433 211 Y N -0.210 119.985 120.300 -0.175 0.000 2.173 211 Y HA -0.300 4.251 4.550 0.001 0.000 0.282 211 Y C 2.122 178.003 175.900 -0.032 0.000 1.192 211 Y CA 1.894 59.908 58.100 -0.142 0.000 1.176 211 Y CB -1.464 36.861 38.460 -0.226 0.000 0.969 211 Y HN 0.193 nan 8.280 nan 0.000 0.519 212 K N 0.104 119.932 120.400 -0.953 0.000 2.442 212 K HA -0.095 4.226 4.320 0.001 0.000 0.199 212 K C 1.647 178.058 176.600 -0.316 0.000 1.044 212 K CA 1.076 56.905 56.287 -0.762 0.000 0.941 212 K CB -0.106 31.989 32.500 -0.675 0.000 0.759 212 K HN 0.426 nan 8.250 nan 0.000 0.472 213 I N -0.776 119.691 120.570 -0.170 0.000 2.731 213 I HA -0.121 4.050 4.170 0.001 0.000 0.260 213 I C 1.283 177.341 176.117 -0.099 0.000 1.138 213 I CA 1.077 62.301 61.300 -0.126 0.000 1.461 213 I CB -0.417 37.504 38.000 -0.132 0.000 1.128 213 I HN 0.085 nan 8.210 nan 0.000 0.438 214 Y N 0.741 120.966 120.300 -0.126 0.000 2.529 214 Y HA 0.057 4.608 4.550 0.001 0.000 0.290 214 Y C 1.436 177.303 175.900 -0.055 0.000 1.177 214 Y CA -0.484 57.577 58.100 -0.065 0.000 1.305 214 Y CB -0.479 37.959 38.460 -0.036 0.000 1.047 214 Y HN 0.066 nan 8.280 nan 0.000 0.522 215 C N 1.421 120.738 119.300 0.027 0.000 2.651 215 C HA 0.327 4.788 4.460 0.001 0.000 0.410 215 C C 1.733 176.721 174.990 -0.004 0.000 1.372 215 C CA 0.402 59.419 59.018 -0.002 0.000 1.707 215 C CB -0.731 26.968 27.740 -0.068 0.000 2.501 215 C HN 0.890 nan 8.230 nan 0.000 0.598 216 G N 4.019 112.827 108.800 0.015 0.000 2.296 216 G HA2 -0.291 3.670 3.960 0.001 0.000 0.282 216 G HA3 -0.291 3.670 3.960 0.001 0.000 0.282 216 G C 0.798 175.700 174.900 0.002 0.000 1.014 216 G CA 0.587 45.692 45.100 0.008 0.000 0.812 216 G HN 0.880 nan 8.290 nan 0.000 0.508 217 K N -0.113 120.291 120.400 0.006 0.000 2.367 217 K HA 0.182 4.503 4.320 0.001 0.000 0.194 217 K C 0.972 177.574 176.600 0.003 0.000 1.027 217 K CA 0.320 56.601 56.287 -0.011 0.000 1.075 217 K CB 0.337 32.809 32.500 -0.047 0.000 0.845 217 K HN 0.582 nan 8.250 nan 0.000 0.529 218 E N 0.910 121.127 120.200 0.028 0.000 2.416 218 E HA -0.200 4.151 4.350 0.001 0.000 0.249 218 E C -0.731 175.895 176.600 0.044 0.000 1.124 218 E CA 0.186 56.607 56.400 0.034 0.000 0.732 218 E CB -1.586 28.123 29.700 0.014 0.000 1.286 218 E HN 0.339 nan 8.360 nan 0.000 0.394 219 I N 1.095 121.717 120.570 0.085 0.000 2.519 219 I HA 0.120 4.291 4.170 0.001 0.000 0.287 219 I C 0.824 177.040 176.117 0.165 0.000 1.047 219 I CA 0.109 61.481 61.300 0.121 0.000 1.381 219 I CB 0.798 38.920 38.000 0.203 0.000 1.417 219 I HN 0.039 nan 8.210 nan 0.000 0.540 220 E N 4.547 124.852 120.200 0.175 0.000 2.179 220 E HA 0.591 4.941 4.350 0.001 0.000 0.275 220 E C -1.290 175.544 176.600 0.390 0.000 0.945 220 E CA -0.721 55.846 56.400 0.278 0.000 0.792 220 E CB 2.537 32.416 29.700 0.299 0.000 1.125 220 E HN 0.220 nan 8.360 nan 0.000 0.397 221 V N 3.718 123.797 119.914 0.276 0.000 2.604 221 V HA 0.372 4.493 4.120 0.001 0.000 0.305 221 V C -0.700 175.254 176.094 -0.233 0.000 1.043 221 V CA -0.826 61.565 62.300 0.152 0.000 0.888 221 V CB 1.823 33.772 31.823 0.210 0.000 0.995 221 V HN 0.567 nan 8.190 nan 0.000 0.429 222 L N 4.154 125.151 121.223 -0.376 0.000 2.356 222 L HA 0.640 4.980 4.340 0.001 0.000 0.277 222 L C -1.052 175.667 176.870 -0.252 0.000 0.996 222 L CA -0.405 54.072 54.840 -0.606 0.000 0.822 222 L CB 1.925 43.357 42.059 -1.046 0.000 1.256 222 L HN 0.716 nan 8.230 nan 0.000 0.413 223 N N 5.427 123.990 118.700 -0.228 0.000 2.569 223 N HA 0.450 5.191 4.740 0.001 0.000 0.254 223 N C -1.169 174.379 175.510 0.063 0.000 1.004 223 N CA -0.289 52.767 53.050 0.009 0.000 0.904 223 N CB 0.943 39.455 38.487 0.042 0.000 1.165 223 N HN 0.480 nan 8.380 nan 0.000 0.513 224 I N 4.127 124.762 120.570 0.108 0.000 2.359 224 I HA 0.367 4.538 4.170 0.001 0.000 0.294 224 I C -0.614 175.632 176.117 0.216 0.000 0.987 224 I CA -0.938 60.420 61.300 0.098 0.000 1.225 224 I CB 0.636 38.702 38.000 0.110 0.000 1.366 224 I HN 0.466 nan 8.210 nan 0.000 0.466 225 Y N 3.578 123.998 120.300 0.200 0.000 2.615 225 Y HA 0.903 5.452 4.550 -0.001 0.000 0.341 225 Y C -0.206 175.824 175.900 0.217 0.000 1.089 225 Y CA -1.388 56.820 58.100 0.179 0.000 1.049 225 Y CB 1.066 39.615 38.460 0.149 0.000 1.296 225 Y HN 0.489 nan 8.280 nan 0.000 0.470 226 G N 0.100 109.102 108.800 0.336 0.000 2.453 226 G HA2 0.459 4.420 3.960 0.001 0.000 0.323 226 G HA3 0.459 4.420 3.960 0.001 0.000 0.323 226 G C -1.998 173.055 174.900 0.255 0.000 1.198 226 G CA -0.696 44.556 45.100 0.253 0.000 0.959 226 G HN 0.642 nan 8.290 nan 0.000 0.482 227 D N 1.712 122.223 120.400 0.185 0.000 2.471 227 D HA 0.208 4.848 4.640 0.001 0.000 0.245 227 D C 1.476 177.815 176.300 0.064 0.000 1.116 227 D CA -0.574 53.501 54.000 0.124 0.000 0.853 227 D CB 1.753 42.622 40.800 0.115 0.000 1.123 227 D HN 0.155 nan 8.370 nan 0.000 0.540 228 L N 2.530 123.779 121.223 0.043 0.000 2.349 228 L HA -0.109 4.231 4.340 0.001 0.000 0.220 228 L C 0.632 177.496 176.870 -0.010 0.000 1.130 228 L CA 0.824 55.675 54.840 0.020 0.000 0.791 228 L CB -0.161 41.907 42.059 0.016 0.000 0.918 228 L HN 0.524 nan 8.230 nan 0.000 0.444 229 E N 0.460 120.632 120.200 -0.046 0.000 2.637 229 E HA -0.227 4.124 4.350 0.001 0.000 0.265 229 E C 0.066 176.620 176.600 -0.077 0.000 1.073 229 E CA 1.083 57.435 56.400 -0.080 0.000 0.778 229 E CB -1.465 28.212 29.700 -0.038 0.000 1.362 229 E HN 0.757 nan 8.360 nan 0.000 0.413 230 D N -1.110 119.242 120.400 -0.079 0.000 2.462 230 D HA 0.313 4.953 4.640 0.001 0.000 0.221 230 D C 1.304 177.570 176.300 -0.057 0.000 1.173 230 D CA 0.338 54.308 54.000 -0.051 0.000 0.831 230 D CB 0.223 41.007 40.800 -0.026 0.000 1.001 230 D HN 0.295 nan 8.370 nan 0.000 0.499 231 G N 0.653 109.388 108.800 -0.108 0.000 2.213 231 G HA2 -0.352 3.609 3.960 0.001 0.000 0.236 231 G HA3 -0.352 3.609 3.960 0.001 0.000 0.236 231 G C 1.137 176.017 174.900 -0.034 0.000 0.991 231 G CA 0.558 45.616 45.100 -0.070 0.000 0.629 231 G HN 0.666 nan 8.290 nan 0.000 0.517 232 S N -0.355 115.313 115.700 -0.054 0.000 2.524 232 S HA 0.212 4.683 4.470 0.001 0.000 0.216 232 S C 0.985 175.641 174.600 0.094 0.000 0.987 232 S CA 1.008 59.224 58.200 0.026 0.000 0.909 232 S CB -0.268 62.939 63.200 0.012 0.000 0.781 232 S HN 1.158 nan 8.310 nan 0.000 0.521 233 H N 2.110 121.195 119.070 0.025 0.000 2.527 233 H HA -0.098 4.462 4.556 0.007 0.000 0.321 233 H C 0.282 175.630 175.328 0.034 0.000 1.092 233 H CA 0.807 56.875 56.048 0.033 0.000 1.118 233 H CB -1.950 27.822 29.762 0.016 0.000 1.536 233 H HN 0.771 nan 8.280 nan 0.000 0.407 234 S N -1.317 114.441 115.700 0.097 0.000 2.643 234 S HA 0.399 4.869 4.470 0.001 0.000 0.270 234 S C 0.142 174.799 174.600 0.095 0.000 1.166 234 S CA -0.462 57.790 58.200 0.088 0.000 0.815 234 S CB 1.831 65.061 63.200 0.050 0.000 1.139 234 S HN 0.136 nan 8.310 nan 0.000 0.472 235 D N -0.987 119.481 120.400 0.114 0.000 2.342 235 D HA 0.399 5.040 4.640 0.001 0.000 0.221 235 D C 1.351 177.712 176.300 0.101 0.000 1.101 235 D CA 0.448 54.529 54.000 0.135 0.000 0.837 235 D CB -0.153 40.776 40.800 0.215 0.000 0.938 235 D HN 1.488 nan 8.370 nan 0.000 0.508 236 G N 0.220 109.051 108.800 0.051 0.000 2.213 236 G HA2 -0.276 3.685 3.960 0.001 0.000 0.226 236 G HA3 -0.276 3.685 3.960 0.001 0.000 0.226 236 G C 1.277 176.161 174.900 -0.027 0.000 0.992 236 G CA 0.087 45.200 45.100 0.022 0.000 0.632 236 G HN 0.340 nan 8.290 nan 0.000 0.511 237 R N -1.286 119.163 120.500 -0.085 0.000 2.716 237 R HA 0.322 4.662 4.340 0.001 0.000 0.186 237 R C 0.051 176.250 176.300 -0.168 0.000 0.830 237 R CA 0.834 56.813 56.100 -0.202 0.000 1.059 237 R CB 0.934 30.927 30.300 -0.512 0.000 1.531 237 R HN 0.327 nan 8.270 nan 0.000 0.633 238 V N 3.165 123.007 119.914 -0.120 0.000 2.409 238 V HA 0.222 4.343 4.120 0.001 0.000 0.291 238 V C 0.292 176.394 176.094 0.012 0.000 1.020 238 V CA -0.842 61.433 62.300 -0.042 0.000 0.848 238 V CB 1.688 33.511 31.823 -0.000 0.000 0.990 238 V HN 0.325 nan 8.190 nan 0.000 0.430 239 S N 3.072 118.771 115.700 -0.000 0.000 2.562 239 S HA 0.128 4.598 4.470 0.001 0.000 0.281 239 S C 0.902 175.488 174.600 -0.023 0.000 1.333 239 S CA -0.047 58.158 58.200 0.007 0.000 1.052 239 S CB 0.125 63.321 63.200 -0.006 0.000 0.884 239 S HN 0.731 nan 8.310 nan 0.000 0.506 240 N N 2.080 120.762 118.700 -0.030 0.000 2.205 240 N HA -0.127 4.614 4.740 0.001 0.000 0.186 240 N C 1.798 177.140 175.510 -0.280 0.000 1.015 240 N CA 1.238 54.159 53.050 -0.214 0.000 0.862 240 N CB -0.226 38.191 38.487 -0.116 0.000 0.986 240 N HN 0.595 nan 8.380 nan 0.000 0.429 241 S N 0.198 115.811 115.700 -0.145 0.000 2.359 241 S HA -0.177 4.294 4.470 0.001 0.000 0.224 241 S C 2.069 176.606 174.600 -0.105 0.000 1.035 241 S CA 1.084 59.206 58.200 -0.131 0.000 1.018 241 S CB -0.374 62.761 63.200 -0.107 0.000 0.876 241 S HN 0.337 nan 8.310 nan 0.000 0.448 242 S N 0.837 116.496 115.700 -0.068 0.000 2.383 242 S HA -0.100 4.371 4.470 0.001 0.000 0.229 242 S C 2.010 176.664 174.600 0.090 0.000 1.030 242 S CA 1.672 59.870 58.200 -0.004 0.000 1.002 242 S CB -0.366 62.836 63.200 0.004 0.000 0.829 242 S HN 0.503 nan 8.310 nan 0.000 0.467 243 S N 1.393 117.101 115.700 0.014 0.000 2.345 243 S HA -0.065 4.406 4.470 0.001 0.000 0.219 243 S C 1.912 176.576 174.600 0.106 0.000 1.031 243 S CA 1.125 59.379 58.200 0.090 0.000 0.984 243 S CB -0.458 62.724 63.200 -0.031 0.000 0.874 243 S HN 0.676 nan 8.310 nan 0.000 0.451 244 Q N 1.538 121.272 119.800 -0.109 0.000 2.364 244 Q HA -0.029 4.311 4.340 0.001 0.000 0.207 244 Q C 2.219 178.261 176.000 0.071 0.000 0.970 244 Q CA 1.188 56.990 55.803 -0.001 0.000 0.888 244 Q CB -0.412 28.263 28.738 -0.104 0.000 0.951 244 Q HN 0.665 nan 8.270 nan 0.000 0.469 245 S N 0.738 116.475 115.700 0.062 0.000 2.469 245 S HA -0.134 4.337 4.470 0.001 0.000 0.238 245 S C 1.812 176.513 174.600 0.168 0.000 0.998 245 S CA 0.598 58.849 58.200 0.085 0.000 0.957 245 S CB -0.234 62.946 63.200 -0.034 0.000 0.764 245 S HN 0.363 nan 8.310 nan 0.000 0.514 246 L N 1.789 123.042 121.223 0.049 0.000 2.129 246 L HA -0.129 4.211 4.340 0.001 0.000 0.212 246 L C 2.668 179.397 176.870 -0.235 0.000 1.087 246 L CA 2.145 56.834 54.840 -0.251 0.000 0.757 246 L CB -1.074 40.835 42.059 -0.250 0.000 0.896 246 L HN 0.500 nan 8.230 nan 0.000 0.434 247 Q N -1.787 117.881 119.800 -0.220 0.000 2.061 247 Q HA -0.308 4.033 4.340 0.001 0.000 0.204 247 Q C 2.288 178.087 176.000 -0.335 0.000 0.984 247 Q CA 2.288 57.740 55.803 -0.585 0.000 0.846 247 Q CB -0.469 27.950 28.738 -0.532 0.000 0.902 247 Q HN 0.665 nan 8.270 nan 0.000 0.421 248 Y N 0.213 120.377 120.300 -0.226 0.000 2.181 248 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 248 Y C 1.788 177.559 175.900 -0.215 0.000 1.146 248 Y CA 1.099 59.099 58.100 -0.167 0.000 1.164 248 Y CB -0.165 38.275 38.460 -0.034 0.000 0.982 248 Y HN 0.191 nan 8.280 nan 0.000 0.515 249 L N -0.108 120.979 121.223 -0.227 0.000 2.187 249 L HA -0.217 4.124 4.340 0.001 0.000 0.213 249 L C 2.063 178.695 176.870 -0.397 0.000 1.100 249 L CA 1.578 56.181 54.840 -0.394 0.000 0.765 249 L CB -0.973 40.817 42.059 -0.448 0.000 0.904 249 L HN 0.357 nan 8.230 nan 0.000 0.437 250 L N -1.982 118.990 121.223 -0.419 0.000 2.354 250 L HA 0.051 4.392 4.340 0.001 0.000 0.212 250 L C 0.641 177.341 176.870 -0.284 0.000 1.091 250 L CA -0.291 54.310 54.840 -0.398 0.000 0.828 250 L CB 0.079 41.848 42.059 -0.484 0.000 0.973 250 L HN 0.106 nan 8.230 nan 0.000 0.461 251 R N 1.370 121.633 120.500 -0.396 0.000 2.557 251 R HA -0.166 4.175 4.340 0.001 0.000 0.289 251 R C 0.654 176.820 176.300 -0.222 0.000 1.001 251 R CA 0.605 56.453 56.100 -0.419 0.000 0.869 251 R CB -1.352 28.498 30.300 -0.750 0.000 2.320 251 R HN 0.495 nan 8.270 nan 0.000 0.517 252 G N 2.410 111.107 108.800 -0.172 0.000 2.089 252 G HA2 -0.276 3.684 3.960 0.001 0.000 0.250 252 G HA3 -0.276 3.684 3.960 0.001 0.000 0.250 252 G C 0.577 175.465 174.900 -0.019 0.000 0.772 252 G CA 0.901 45.952 45.100 -0.082 0.000 1.141 252 G HN 1.260 nan 8.290 nan 0.000 0.356 253 S N -1.213 114.485 115.700 -0.004 0.000 2.700 253 S HA 0.290 4.760 4.470 0.001 0.000 0.272 253 S C 0.907 175.552 174.600 0.075 0.000 1.052 253 S CA 0.901 59.135 58.200 0.056 0.000 1.317 253 S CB 0.332 63.593 63.200 0.102 0.000 1.212 253 S HN 1.451 nan 8.310 nan 0.000 0.675 254 T N -0.047 114.542 114.554 0.058 0.000 2.849 254 T HA 0.523 4.874 4.350 0.001 0.000 0.276 254 T C 0.730 175.489 174.700 0.100 0.000 0.971 254 T CA -0.454 61.714 62.100 0.113 0.000 0.949 254 T CB 1.765 70.717 68.868 0.140 0.000 1.093 254 T HN 0.172 nan 8.240 nan 0.000 0.545 255 K N 0.023 120.492 120.400 0.115 0.000 2.078 255 K HA 0.134 4.455 4.320 0.001 0.000 0.203 255 K C 0.915 177.579 176.600 0.106 0.000 1.043 255 K CA 0.484 56.827 56.287 0.093 0.000 0.960 255 K CB -0.006 32.544 32.500 0.084 0.000 0.761 255 K HN 0.694 nan 8.250 nan 0.000 0.448 256 S N -0.775 115.010 115.700 0.141 0.000 2.500 256 S HA 0.336 4.807 4.470 0.001 0.000 0.301 256 S C -1.610 173.103 174.600 0.188 0.000 1.092 256 S CA -0.774 57.514 58.200 0.148 0.000 1.030 256 S CB 1.257 64.556 63.200 0.166 0.000 1.031 256 S HN 0.265 nan 8.310 nan 0.000 0.483 257 Y N 2.927 123.242 120.300 0.025 0.000 2.322 257 Y HA 0.518 5.069 4.550 0.001 0.000 0.324 257 Y C -0.720 175.166 175.900 -0.022 0.000 1.027 257 Y CA -0.279 57.819 58.100 -0.003 0.000 1.179 257 Y CB 1.411 39.865 38.460 -0.011 0.000 1.136 257 Y HN 0.876 nan 8.280 nan 0.000 0.449 258 Q N 4.701 124.157 119.800 -0.572 0.000 2.356 258 Q HA 0.445 4.786 4.340 0.001 0.000 0.270 258 Q C -1.333 174.343 176.000 -0.540 0.000 1.058 258 Q CA -0.682 54.864 55.803 -0.428 0.000 0.802 258 Q CB 2.141 30.690 28.738 -0.315 0.000 1.303 258 Q HN 0.863 nan 8.270 nan 0.000 0.444 262 F N 2.516 122.362 119.950 -0.172 0.000 2.371 262 F HA 0.498 5.023 4.527 -0.003 0.000 0.329 262 F C 0.419 176.201 175.800 -0.031 0.000 1.107 262 F CA -0.066 57.887 58.000 -0.078 0.000 1.137 262 F CB 1.250 40.215 39.000 -0.058 0.000 1.214 262 F HN 0.243 nan 8.300 nan 0.000 0.536 263 K N 0.866 121.348 120.400 0.137 0.000 2.427 263 K HA 0.685 5.005 4.320 0.001 0.000 0.252 263 K C -0.028 176.612 176.600 0.067 0.000 0.931 263 K CA -0.537 55.795 56.287 0.074 0.000 0.793 263 K CB 2.080 34.595 32.500 0.024 0.000 1.211 263 K HN 0.872 nan 8.250 nan 0.000 0.426 264 G N 0.933 109.762 108.800 0.047 0.000 2.500 264 G HA2 -0.149 3.812 3.960 0.001 0.000 0.209 264 G HA3 -0.149 3.812 3.960 0.001 0.000 0.209 264 G C 0.438 175.356 174.900 0.029 0.000 1.283 264 G CA -0.268 44.850 45.100 0.031 0.000 0.960 264 G HN 0.599 nan 8.290 nan 0.000 0.528 265 A N -0.686 122.144 122.820 0.016 0.000 2.066 265 A HA 0.170 4.491 4.320 0.001 0.000 0.218 265 A C 2.021 179.600 177.584 -0.007 0.000 1.157 265 A CA 2.193 54.233 52.037 0.005 0.000 0.670 265 A CB -0.292 18.708 19.000 -0.001 0.000 0.804 265 A HN 0.538 nan 8.150 nan 0.000 0.453 266 K N -0.265 120.133 120.400 -0.003 0.000 2.444 266 K HA 0.245 4.566 4.320 0.001 0.000 0.193 266 K C 1.183 177.762 176.600 -0.036 0.000 1.024 266 K CA 0.783 57.050 56.287 -0.033 0.000 1.077 266 K CB 0.072 32.560 32.500 -0.020 0.000 0.833 266 K HN 0.385 nan 8.250 nan 0.000 0.517 267 A N 1.145 123.976 122.820 0.019 0.000 2.379 267 A HA 0.010 4.331 4.320 0.001 0.000 0.236 267 A C 0.836 178.448 177.584 0.047 0.000 1.272 267 A CA -0.123 51.943 52.037 0.049 0.000 0.886 267 A CB 0.023 19.100 19.000 0.128 0.000 0.962 267 A HN 0.106 nan 8.150 nan 0.000 0.504 268 Q N 0.117 119.926 119.800 0.015 0.000 2.361 268 Q HA -0.049 4.291 4.340 0.001 0.000 0.276 268 Q C 1.069 177.105 176.000 0.060 0.000 1.022 268 Q CA 0.284 56.112 55.803 0.042 0.000 0.898 268 Q CB 0.377 29.122 28.738 0.012 0.000 1.246 268 Q HN 0.695 nan 8.270 nan 0.000 0.410 269 H N 2.530 121.622 119.070 0.037 0.000 2.286 269 H HA -0.239 4.316 4.556 -0.001 0.000 0.284 269 H C 1.439 176.825 175.328 0.095 0.000 1.116 269 H CA 3.207 59.315 56.048 0.100 0.000 1.175 269 H CB 0.183 30.009 29.762 0.106 0.000 1.347 269 H HN 0.598 nan 8.280 nan 0.000 0.475 270 S N -0.423 115.205 115.700 -0.119 0.000 2.425 270 S HA -0.046 4.424 4.470 0.001 0.000 0.225 270 S C 1.963 176.139 174.600 -0.707 0.000 1.024 270 S CA 0.781 58.728 58.200 -0.421 0.000 0.951 270 S CB 0.043 63.141 63.200 -0.171 0.000 0.796 270 S HN 0.538 nan 8.310 nan 0.000 0.498 271 Q N 0.790 120.356 119.800 -0.391 0.000 2.297 271 Q HA 0.086 4.427 4.340 0.001 0.000 0.204 271 Q C 1.837 177.590 176.000 -0.412 0.000 0.962 271 Q CA 0.607 56.176 55.803 -0.391 0.000 0.879 271 Q CB -0.394 28.207 28.738 -0.229 0.000 0.947 271 Q HN 0.478 nan 8.270 nan 0.000 0.462 272 L N 0.633 121.657 121.223 -0.331 0.000 2.263 272 L HA -0.205 4.135 4.340 0.001 0.000 0.216 272 L C 1.712 178.433 176.870 -0.248 0.000 1.111 272 L CA 1.290 55.971 54.840 -0.265 0.000 0.773 272 L CB -0.403 41.592 42.059 -0.106 0.000 0.906 272 L HN 0.451 nan 8.230 nan 0.000 0.439 273 H N -3.182 115.732 119.070 -0.260 0.000 2.542 273 H HA 0.232 4.791 4.556 0.005 0.000 0.283 273 H C 0.382 175.518 175.328 -0.319 0.000 1.059 273 H CA -0.264 55.650 56.048 -0.223 0.000 1.162 273 H CB 0.013 29.621 29.762 -0.256 0.000 1.539 273 H HN 0.163 nan 8.280 nan 0.000 0.543 274 E N 0.738 120.572 120.200 -0.610 0.000 3.306 274 E HA 0.120 4.471 4.350 0.001 0.000 0.197 274 E C -0.663 175.215 176.600 -1.205 0.000 0.980 274 E CA -0.286 55.353 56.400 -1.267 0.000 1.259 274 E CB 0.328 29.539 29.700 -0.815 0.000 1.112 274 E HN 0.348 nan 8.360 nan 0.000 0.458 275 N N 1.412 119.731 118.700 -0.636 0.000 2.442 275 N HA 0.148 4.889 4.740 0.001 0.000 0.274 275 N C 0.582 176.129 175.510 0.061 0.000 1.002 275 N CA -0.277 52.621 53.050 -0.253 0.000 0.910 275 N CB 1.414 39.738 38.487 -0.272 0.000 1.244 275 N HN -0.187 nan 8.380 nan 0.000 0.492 276 K N 1.619 122.136 120.400 0.196 0.000 2.097 276 K HA -0.085 4.236 4.320 0.001 0.000 0.206 276 K C 0.225 176.912 176.600 0.145 0.000 1.049 276 K CA 1.193 57.633 56.287 0.256 0.000 0.933 276 K CB 0.287 32.906 32.500 0.198 0.000 0.717 276 K HN 0.569 nan 8.250 nan 0.000 0.442 277 D N 0.313 120.772 120.400 0.100 0.000 2.144 277 D HA -0.122 4.518 4.640 0.001 0.000 0.200 277 D C 1.931 178.298 176.300 0.112 0.000 0.978 277 D CA 0.833 54.916 54.000 0.139 0.000 0.833 277 D CB -0.101 40.829 40.800 0.216 0.000 0.961 277 D HN -0.040 nan 8.370 nan 0.000 0.470 278 V N 1.465 121.293 119.914 -0.144 0.000 2.307 278 V HA -0.186 3.935 4.120 0.001 0.000 0.245 278 V C 2.535 178.625 176.094 -0.007 0.000 1.045 278 V CA 1.746 63.854 62.300 -0.319 0.000 1.024 278 V CB -0.662 30.832 31.823 -0.547 0.000 0.651 278 V HN 0.172 nan 8.190 nan 0.000 0.449 279 A N 0.209 123.081 122.820 0.087 0.000 1.969 279 A HA -0.183 4.137 4.320 0.001 0.000 0.218 279 A C 1.998 179.682 177.584 0.167 0.000 1.169 279 A CA 1.789 53.928 52.037 0.171 0.000 0.635 279 A CB -0.553 18.585 19.000 0.230 0.000 0.810 279 A HN 0.596 nan 8.150 nan 0.000 0.445 280 N N 0.058 118.844 118.700 0.144 0.000 2.270 280 N HA -0.078 4.663 4.740 0.001 0.000 0.181 280 N C 1.473 177.077 175.510 0.155 0.000 1.016 280 N CA 1.077 54.212 53.050 0.142 0.000 0.870 280 N CB -0.239 38.320 38.487 0.120 0.000 0.979 280 N HN 0.495 nan 8.380 nan 0.000 0.431 281 E N 0.612 120.911 120.200 0.166 0.000 2.216 281 E HA 0.032 4.382 4.350 0.001 0.000 0.192 281 E C 2.036 178.735 176.600 0.164 0.000 0.988 281 E CA 0.217 56.717 56.400 0.167 0.000 0.834 281 E CB 0.082 29.913 29.700 0.219 0.000 0.772 281 E HN 0.410 nan 8.360 nan 0.000 0.479 282 I N 0.871 121.535 120.570 0.156 0.000 2.252 282 I HA -0.238 3.932 4.170 0.001 0.000 0.245 282 I C 2.340 178.533 176.117 0.125 0.000 1.102 282 I CA 0.833 62.219 61.300 0.144 0.000 1.385 282 I CB -0.179 37.895 38.000 0.125 0.000 1.064 282 I HN 0.018 nan 8.210 nan 0.000 0.414 283 I N 0.362 121.069 120.570 0.228 0.000 2.208 283 I HA -0.347 3.824 4.170 0.001 0.000 0.245 283 I C 2.674 178.944 176.117 0.255 0.000 1.097 283 I CA 1.528 63.056 61.300 0.379 0.000 1.363 283 I CB -0.421 37.803 38.000 0.373 0.000 1.051 283 I HN 0.348 nan 8.210 nan 0.000 0.413 284 Q N 0.690 120.601 119.800 0.186 0.000 2.079 284 Q HA -0.247 4.094 4.340 0.001 0.000 0.200 284 Q C 2.278 178.353 176.000 0.126 0.000 0.974 284 Q CA 1.741 57.633 55.803 0.149 0.000 0.840 284 Q CB -0.183 28.636 28.738 0.135 0.000 0.898 284 Q HN 0.472 nan 8.270 nan 0.000 0.430 285 F N 0.305 120.235 119.950 -0.034 0.000 2.146 285 F HA -0.151 4.377 4.527 0.002 0.000 0.298 285 F C 1.501 177.197 175.800 -0.173 0.000 1.096 285 F CA 0.909 58.858 58.000 -0.085 0.000 1.275 285 F CB -0.169 38.776 39.000 -0.093 0.000 1.008 285 F HN 0.148 nan 8.300 nan 0.000 0.480 286 L N -1.291 119.665 121.223 -0.445 0.000 2.095 286 L HA -0.075 4.265 4.340 0.001 0.000 0.204 286 L C 1.395 177.834 176.870 -0.718 0.000 1.080 286 L CA 1.453 55.745 54.840 -0.914 0.000 0.759 286 L CB -0.891 40.272 42.059 -1.494 0.000 0.914 286 L HN 0.324 nan 8.230 nan 0.000 0.439 287 W N -1.327 119.933 121.300 -0.066 0.000 2.355 287 W HA 0.307 4.967 4.660 0.000 0.000 0.303 287 W C 0.601 177.103 176.519 -0.029 0.000 0.939 287 W CA -0.390 56.928 57.345 -0.045 0.000 1.377 287 W CB 0.285 29.735 29.460 -0.017 0.000 1.048 287 W HN 0.096 nan 8.180 nan 0.000 0.542 288 E N 0.000 120.293 120.200 0.155 0.000 2.725 288 E HA 0.000 4.351 4.350 0.001 0.000 0.291 288 E CA 0.000 56.462 56.400 0.103 0.000 0.976 288 E CB 0.000 29.761 29.700 0.102 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440