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 1m76_1_A DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTCSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVEV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.622 176.600 0.036 0.000 0.988 12 K CA 0.000 56.308 56.287 0.035 0.000 0.838 12 K CB 0.000 32.520 32.500 0.034 0.000 1.064 13 I N 1.984 122.584 120.570 0.050 0.000 2.662 13 I HA 0.462 4.596 4.170 -0.061 0.000 0.291 13 I C -0.343 175.809 176.117 0.059 0.000 1.046 13 I CA -0.711 60.625 61.300 0.061 0.000 1.361 13 I CB 0.857 38.930 38.000 0.122 0.000 1.429 13 I HN 0.437 nan 8.210 nan 0.000 0.558 14 I N 5.732 126.339 120.570 0.061 0.000 2.328 14 I HA 0.228 4.361 4.170 -0.061 0.000 0.287 14 I C -0.223 175.948 176.117 0.090 0.000 1.012 14 I CA -0.911 60.434 61.300 0.075 0.000 1.195 14 I CB 1.602 39.641 38.000 0.064 0.000 1.350 14 I HN 0.399 nan 8.210 nan 0.000 0.464 15 V N 8.105 128.073 119.914 0.090 0.000 2.450 15 V HA 0.020 4.104 4.120 -0.061 0.000 0.281 15 V C 0.902 177.111 176.094 0.190 0.000 1.019 15 V CA 0.707 63.032 62.300 0.041 0.000 1.062 15 V CB 0.326 31.996 31.823 -0.254 0.000 0.979 15 V HN 0.814 nan 8.190 nan 0.000 0.477 16 K N 2.014 122.516 120.400 0.170 0.000 2.485 16 K HA 0.172 4.456 4.320 -0.061 0.000 0.200 16 K C 0.567 177.297 176.600 0.217 0.000 1.344 16 K CA -0.325 56.085 56.287 0.205 0.000 0.948 16 K CB 0.467 33.044 32.500 0.128 0.000 1.454 16 K HN 0.645 nan 8.250 nan 0.000 0.502 17 H N 1.955 121.076 119.070 0.086 0.000 2.597 17 H HA 0.321 4.824 4.556 -0.088 0.000 0.303 17 H C -1.433 173.904 175.328 0.015 0.000 1.057 17 H CA -0.209 55.878 56.048 0.065 0.000 1.261 17 H CB 0.593 30.392 29.762 0.062 0.000 1.397 17 H HN -0.201 nan 8.280 nan 0.000 0.461 18 V N 5.479 125.302 119.914 -0.151 0.000 2.448 18 V HA 0.201 4.284 4.120 -0.061 0.000 0.295 18 V C 0.279 176.291 176.094 -0.137 0.000 1.025 18 V CA -0.739 61.490 62.300 -0.118 0.000 0.859 18 V CB 1.801 33.548 31.823 -0.126 0.000 0.988 18 V HN 0.792 nan 8.190 nan 0.000 0.431 19 T N 4.488 119.013 114.554 -0.047 0.000 2.743 19 T HA 0.499 4.813 4.350 -0.061 0.000 0.292 19 T C -0.265 174.394 174.700 -0.069 0.000 0.972 19 T CA -0.276 61.799 62.100 -0.041 0.000 0.967 19 T CB 1.256 70.131 68.868 0.013 0.000 0.926 19 T HN 0.363 nan 8.240 nan 0.000 0.459 20 V N 5.678 125.543 119.914 -0.081 0.000 2.347 20 V HA 0.420 4.504 4.120 -0.061 0.000 0.280 20 V C 0.092 176.128 176.094 -0.096 0.000 1.021 20 V CA -0.803 61.446 62.300 -0.086 0.000 0.847 20 V CB 1.110 32.877 31.823 -0.094 0.000 0.990 20 V HN 0.812 nan 8.190 nan 0.000 0.444 21 I N 4.789 125.293 120.570 -0.111 0.000 2.297 21 I HA 0.670 4.804 4.170 -0.061 0.000 0.291 21 I C 0.769 176.821 176.117 -0.108 0.000 1.033 21 I CA 0.036 61.258 61.300 -0.130 0.000 1.253 21 I CB 1.077 38.959 38.000 -0.196 0.000 1.396 21 I HN 0.865 nan 8.210 nan 0.000 0.476 22 G N 3.751 112.495 108.800 -0.094 0.000 3.444 22 G HA2 -0.014 3.910 3.960 -0.061 0.000 0.685 22 G HA3 -0.014 3.910 3.960 -0.061 0.000 0.685 22 G C 0.029 174.886 174.900 -0.072 0.000 1.145 22 G CA -0.485 44.569 45.100 -0.077 0.000 0.973 22 G HN 0.978 nan 8.290 nan 0.000 0.525 23 G N 0.786 109.547 108.800 -0.064 0.000 3.820 23 G HA2 0.647 4.570 3.960 -0.061 0.000 0.293 23 G HA3 0.647 4.570 3.960 -0.061 0.000 0.293 23 G C 1.001 175.867 174.900 -0.057 0.000 1.152 23 G CA 0.936 45.999 45.100 -0.063 0.000 0.921 23 G HN 1.263 nan 8.290 nan 0.000 0.544 24 G N 0.093 108.860 108.800 -0.055 0.000 2.514 24 G HA2 0.264 4.188 3.960 -0.061 0.000 0.245 24 G HA3 0.264 4.188 3.960 -0.061 0.000 0.245 24 G C 1.323 176.184 174.900 -0.066 0.000 1.488 24 G CA -0.552 44.517 45.100 -0.052 0.000 1.063 24 G HN 0.162 nan 8.290 nan 0.000 0.557 25 L N -0.619 120.559 121.223 -0.074 0.000 2.013 25 L HA -0.151 4.152 4.340 -0.061 0.000 0.212 25 L C 3.026 179.844 176.870 -0.085 0.000 1.073 25 L CA 1.210 55.992 54.840 -0.097 0.000 0.753 25 L CB -0.397 41.587 42.059 -0.125 0.000 0.890 25 L HN 0.321 nan 8.230 nan 0.000 0.432 26 M N -0.716 118.841 119.600 -0.072 0.000 2.216 26 M HA 0.048 4.491 4.480 -0.061 0.000 0.264 26 M C 2.440 178.670 176.300 -0.116 0.000 1.080 26 M CA 1.521 56.775 55.300 -0.076 0.000 1.153 26 M CB -1.883 30.694 32.600 -0.039 0.000 1.356 26 M HN 0.224 nan 8.290 nan 0.000 0.432 27 G N 0.445 109.187 108.800 -0.097 0.000 2.446 27 G HA2 -0.145 3.779 3.960 -0.061 0.000 0.217 27 G HA3 -0.145 3.779 3.960 -0.061 0.000 0.217 27 G C 1.663 176.492 174.900 -0.119 0.000 1.168 27 G CA 1.494 46.527 45.100 -0.112 0.000 0.771 27 G HN 0.526 nan 8.290 nan 0.000 0.551 28 A N 0.765 123.527 122.820 -0.097 0.000 1.902 28 A HA 0.170 4.454 4.320 -0.061 0.000 0.217 28 A C 2.716 180.243 177.584 -0.094 0.000 1.181 28 A CA 2.112 54.097 52.037 -0.087 0.000 0.623 28 A CB -1.047 17.910 19.000 -0.071 0.000 0.818 28 A HN 0.549 nan 8.150 nan 0.000 0.443 29 G N 0.009 108.749 108.800 -0.100 0.000 2.402 29 G HA2 -0.171 3.753 3.960 -0.061 0.000 0.216 29 G HA3 -0.171 3.753 3.960 -0.061 0.000 0.216 29 G C 1.528 176.338 174.900 -0.151 0.000 1.162 29 G CA 1.077 46.121 45.100 -0.093 0.000 0.777 29 G HN 0.470 nan 8.290 nan 0.000 0.539 30 I N 1.416 121.832 120.570 -0.256 0.000 2.208 30 I HA -0.207 3.926 4.170 -0.061 0.000 0.245 30 I C 3.287 179.266 176.117 -0.230 0.000 1.097 30 I CA 1.038 62.093 61.300 -0.408 0.000 1.363 30 I CB -0.213 37.438 38.000 -0.581 0.000 1.051 30 I HN 0.252 nan 8.210 nan 0.000 0.413 31 A N -0.018 122.707 122.820 -0.159 0.000 1.933 31 A HA -0.278 4.005 4.320 -0.061 0.000 0.218 31 A C 2.319 179.859 177.584 -0.074 0.000 1.175 31 A CA 1.777 53.753 52.037 -0.102 0.000 0.628 31 A CB -0.684 18.261 19.000 -0.092 0.000 0.814 31 A HN 0.513 nan 8.150 nan 0.000 0.444 32 Q N -0.243 119.512 119.800 -0.075 0.000 2.050 32 Q HA -0.143 4.160 4.340 -0.061 0.000 0.202 32 Q C 1.960 177.950 176.000 -0.018 0.000 0.980 32 Q CA 2.183 57.956 55.803 -0.049 0.000 0.840 32 Q CB -0.200 28.516 28.738 -0.038 0.000 0.898 32 Q HN 0.407 nan 8.270 nan 0.000 0.424 33 V N 0.880 120.779 119.914 -0.026 0.000 2.358 33 V HA -0.218 3.865 4.120 -0.061 0.000 0.246 33 V C 2.350 178.455 176.094 0.019 0.000 1.047 33 V CA 1.629 63.932 62.300 0.006 0.000 1.035 33 V CB -0.985 30.828 31.823 -0.016 0.000 0.658 33 V HN 0.508 nan 8.190 nan 0.000 0.452 34 A N 0.098 122.903 122.820 -0.024 0.000 1.902 34 A HA -0.091 4.192 4.320 -0.061 0.000 0.217 34 A C 2.389 180.088 177.584 0.193 0.000 1.181 34 A CA 2.051 54.098 52.037 0.016 0.000 0.623 34 A CB -0.679 18.319 19.000 -0.002 0.000 0.818 34 A HN 0.556 nan 8.150 nan 0.000 0.443 35 A N -0.404 122.470 122.820 0.089 0.000 1.929 35 A HA 0.299 4.583 4.320 -0.061 0.000 0.216 35 A C 2.375 180.004 177.584 0.075 0.000 1.176 35 A CA 1.604 53.683 52.037 0.071 0.000 0.628 35 A CB -0.780 18.215 19.000 -0.009 0.000 0.816 35 A HN 1.020 nan 8.150 nan 0.000 0.444 36 A N -0.228 122.641 122.820 0.081 0.000 2.119 36 A HA 0.040 4.323 4.320 -0.061 0.000 0.217 36 A C 1.900 179.598 177.584 0.190 0.000 1.153 36 A CA 1.824 53.945 52.037 0.140 0.000 0.692 36 A CB -0.846 18.274 19.000 0.200 0.000 0.799 36 A HN 0.699 nan 8.150 nan 0.000 0.458 37 T N -4.851 109.817 114.554 0.191 0.000 3.214 37 T HA 0.458 4.772 4.350 -0.061 0.000 0.264 37 T C 1.131 175.884 174.700 0.090 0.000 1.012 37 T CA 0.798 63.007 62.100 0.182 0.000 0.901 37 T CB 0.056 69.066 68.868 0.236 0.000 1.070 37 T HN 1.520 nan 8.240 nan 0.000 0.561 38 G N 1.299 110.141 108.800 0.070 0.000 2.176 38 G HA2 -0.226 3.697 3.960 -0.061 0.000 0.253 38 G HA3 -0.226 3.697 3.960 -0.061 0.000 0.253 38 G C -0.190 174.648 174.900 -0.105 0.000 0.979 38 G CA -0.088 44.987 45.100 -0.041 0.000 0.641 38 G HN 0.745 nan 8.290 nan 0.000 0.530 39 H N 0.938 120.055 119.070 0.077 0.000 2.511 39 H HA 0.560 5.081 4.556 -0.058 0.000 0.346 39 H C 0.891 176.230 175.328 0.018 0.000 1.128 39 H CA 0.591 56.687 56.048 0.081 0.000 1.342 39 H CB 1.018 30.874 29.762 0.157 0.000 1.470 39 H HN 0.291 nan 8.280 nan 0.000 0.546 40 T N 0.233 114.843 114.554 0.092 0.000 2.749 40 T HA 0.504 4.817 4.350 -0.061 0.000 0.295 40 T C -0.109 174.495 174.700 -0.159 0.000 0.936 40 T CA -0.832 61.255 62.100 -0.022 0.000 1.060 40 T CB 0.173 69.039 68.868 -0.003 0.000 0.904 40 T HN 0.240 nan 8.240 nan 0.000 0.500 41 V N 3.439 123.270 119.914 -0.138 0.000 2.628 41 V HA 0.590 4.673 4.120 -0.061 0.000 0.306 41 V C -0.260 175.727 176.094 -0.177 0.000 1.045 41 V CA -0.918 61.278 62.300 -0.173 0.000 0.905 41 V CB 2.104 33.878 31.823 -0.081 0.000 0.997 41 V HN 0.853 nan 8.190 nan 0.000 0.436 42 V N 5.108 124.915 119.914 -0.179 0.000 2.380 42 V HA 0.366 4.449 4.120 -0.061 0.000 0.286 42 V C -0.507 175.541 176.094 -0.077 0.000 1.015 42 V CA -0.443 61.799 62.300 -0.097 0.000 0.834 42 V CB 1.431 33.230 31.823 -0.040 0.000 1.009 42 V HN 0.655 nan 8.190 nan 0.000 0.428 43 L N 7.120 128.301 121.223 -0.070 0.000 2.290 43 L HA 0.613 4.916 4.340 -0.061 0.000 0.284 43 L C -0.269 176.562 176.870 -0.064 0.000 1.078 43 L CA 0.456 55.254 54.840 -0.070 0.000 0.815 43 L CB 1.364 43.382 42.059 -0.069 0.000 1.162 43 L HN 0.429 nan 8.230 nan 0.000 0.435 44 V N 5.147 125.018 119.914 -0.072 0.000 2.555 44 V HA 0.644 4.727 4.120 -0.061 0.000 0.302 44 V C -0.354 175.694 176.094 -0.077 0.000 1.038 44 V CA -0.660 61.596 62.300 -0.074 0.000 0.887 44 V CB 1.661 33.432 31.823 -0.087 0.000 0.991 44 V HN 0.821 nan 8.190 nan 0.000 0.434 45 D N 1.157 121.516 120.400 -0.069 0.000 2.677 45 D HA 0.283 4.886 4.640 -0.061 0.000 0.298 45 D C 0.390 176.654 176.300 -0.061 0.000 1.250 45 D CA -0.455 53.506 54.000 -0.065 0.000 0.888 45 D CB 2.228 42.996 40.800 -0.055 0.000 1.397 45 D HN 0.487 nan 8.370 nan 0.000 0.461 46 Q N -0.653 119.115 119.800 -0.053 0.000 2.123 46 Q HA 0.033 4.336 4.340 -0.061 0.000 0.199 46 Q C 0.800 176.775 176.000 -0.041 0.000 0.966 46 Q CA 1.001 56.775 55.803 -0.048 0.000 0.845 46 Q CB 0.055 28.768 28.738 -0.042 0.000 0.907 46 Q HN 0.546 nan 8.270 nan 0.000 0.439 47 T N -3.396 111.137 114.554 -0.035 0.000 2.901 47 T HA 0.312 4.625 4.350 -0.061 0.000 0.293 47 T C 0.347 175.029 174.700 -0.030 0.000 1.084 47 T CA -0.804 61.278 62.100 -0.030 0.000 1.008 47 T CB 2.103 70.956 68.868 -0.024 0.000 1.170 47 T HN -0.165 nan 8.240 nan 0.000 0.509 48 E N 0.191 120.374 120.200 -0.027 0.000 2.204 48 E HA -0.068 4.246 4.350 -0.061 0.000 0.194 48 E C 1.417 178.003 176.600 -0.025 0.000 0.989 48 E CA 1.313 57.697 56.400 -0.026 0.000 0.824 48 E CB -0.222 29.464 29.700 -0.023 0.000 0.756 48 E HN 0.650 nan 8.360 nan 0.000 0.477 49 D N -0.354 120.033 120.400 -0.022 0.000 2.123 49 D HA -0.086 4.518 4.640 -0.061 0.000 0.200 49 D C 1.985 178.272 176.300 -0.022 0.000 0.976 49 D CA 0.820 54.808 54.000 -0.020 0.000 0.831 49 D CB -0.012 40.778 40.800 -0.017 0.000 0.974 49 D HN 0.295 nan 8.370 nan 0.000 0.469 50 I N 0.838 121.394 120.570 -0.023 0.000 2.226 50 I HA -0.231 3.902 4.170 -0.061 0.000 0.245 50 I C 2.484 178.584 176.117 -0.030 0.000 1.100 50 I CA 0.659 61.944 61.300 -0.024 0.000 1.374 50 I CB -0.186 37.799 38.000 -0.024 0.000 1.057 50 I HN -0.044 nan 8.210 nan 0.000 0.413 51 L N 0.613 121.817 121.223 -0.033 0.000 2.046 51 L HA -0.211 4.093 4.340 -0.061 0.000 0.208 51 L C 2.860 179.709 176.870 -0.035 0.000 1.077 51 L CA 1.389 56.207 54.840 -0.037 0.000 0.747 51 L CB -0.689 41.348 42.059 -0.038 0.000 0.896 51 L HN 0.248 nan 8.230 nan 0.000 0.432 52 A N -0.056 122.746 122.820 -0.030 0.000 1.933 52 A HA -0.252 4.031 4.320 -0.061 0.000 0.218 52 A C 2.394 179.961 177.584 -0.028 0.000 1.175 52 A CA 1.938 53.958 52.037 -0.028 0.000 0.628 52 A CB -0.419 18.566 19.000 -0.024 0.000 0.814 52 A HN 0.342 nan 8.150 nan 0.000 0.444 53 K N -0.184 120.200 120.400 -0.027 0.000 2.057 53 K HA -0.098 4.185 4.320 -0.061 0.000 0.206 53 K C 2.177 178.758 176.600 -0.031 0.000 1.050 53 K CA 1.545 57.817 56.287 -0.026 0.000 0.935 53 K CB -0.166 32.321 32.500 -0.023 0.000 0.715 53 K HN 0.426 nan 8.250 nan 0.000 0.439 54 S N 0.972 116.651 115.700 -0.036 0.000 2.356 54 S HA -0.144 4.290 4.470 -0.061 0.000 0.223 54 S C 1.831 176.404 174.600 -0.044 0.000 1.032 54 S CA 1.446 59.621 58.200 -0.042 0.000 1.005 54 S CB -0.192 62.980 63.200 -0.047 0.000 0.867 54 S HN 0.338 nan 8.310 nan 0.000 0.449 55 K N 1.404 121.777 120.400 -0.044 0.000 2.097 55 K HA -0.067 4.216 4.320 -0.061 0.000 0.205 55 K C 2.206 178.780 176.600 -0.043 0.000 1.050 55 K CA 1.160 57.419 56.287 -0.047 0.000 0.938 55 K CB -0.080 32.393 32.500 -0.046 0.000 0.718 55 K HN 0.199 nan 8.250 nan 0.000 0.442 56 K N -0.320 120.058 120.400 -0.036 0.000 2.057 56 K HA -0.109 4.175 4.320 -0.061 0.000 0.207 56 K C 1.979 178.562 176.600 -0.029 0.000 1.049 56 K CA 1.623 57.891 56.287 -0.031 0.000 0.931 56 K CB -0.276 32.209 32.500 -0.025 0.000 0.714 56 K HN 0.279 nan 8.250 nan 0.000 0.440 57 G N 1.319 110.100 108.800 -0.031 0.000 2.408 57 G HA2 -0.199 3.724 3.960 -0.061 0.000 0.217 57 G HA3 -0.199 3.724 3.960 -0.061 0.000 0.217 57 G C 1.488 176.370 174.900 -0.029 0.000 1.150 57 G CA 0.757 45.840 45.100 -0.029 0.000 0.776 57 G HN 0.270 nan 8.290 nan 0.000 0.542 58 I N 0.344 120.891 120.570 -0.038 0.000 2.361 58 I HA -0.131 4.002 4.170 -0.061 0.000 0.251 58 I C 2.618 178.710 176.117 -0.043 0.000 1.133 58 I CA 1.230 62.504 61.300 -0.042 0.000 1.413 58 I CB -0.147 37.819 38.000 -0.057 0.000 1.073 58 I HN 0.293 nan 8.210 nan 0.000 0.424 59 E N 1.057 121.230 120.200 -0.045 0.000 2.072 59 E HA -0.256 4.057 4.350 -0.061 0.000 0.191 59 E C 1.968 178.554 176.600 -0.023 0.000 0.985 59 E CA 1.291 57.662 56.400 -0.047 0.000 0.801 59 E CB 0.175 29.848 29.700 -0.045 0.000 0.750 59 E HN 0.375 nan 8.360 nan 0.000 0.452 60 E N 0.114 120.307 120.200 -0.012 0.000 2.077 60 E HA -0.148 4.166 4.350 -0.061 0.000 0.193 60 E C 1.992 178.604 176.600 0.020 0.000 0.989 60 E CA 1.210 57.612 56.400 0.005 0.000 0.800 60 E CB -0.257 29.445 29.700 0.004 0.000 0.746 60 E HN 0.075 nan 8.360 nan 0.000 0.452 61 S N -0.530 115.180 115.700 0.017 0.000 2.382 61 S HA -0.082 4.352 4.470 -0.061 0.000 0.228 61 S C 1.761 176.400 174.600 0.064 0.000 1.027 61 S CA 0.823 59.046 58.200 0.038 0.000 0.991 61 S CB -0.116 63.100 63.200 0.027 0.000 0.823 61 S HN 0.174 nan 8.310 nan 0.000 0.469 62 L N 0.546 121.796 121.223 0.044 0.000 2.095 62 L HA 0.077 4.381 4.340 -0.061 0.000 0.204 62 L C 2.954 179.893 176.870 0.114 0.000 1.080 62 L CA 0.605 55.494 54.840 0.083 0.000 0.759 62 L CB -0.448 41.578 42.059 -0.055 0.000 0.914 62 L HN 0.141 nan 8.230 nan 0.000 0.439 63 R N 0.884 121.417 120.500 0.056 0.000 2.103 63 R HA -0.167 4.137 4.340 -0.061 0.000 0.242 63 R C 2.159 178.510 176.300 0.085 0.000 1.142 63 R CA 1.352 57.486 56.100 0.057 0.000 0.960 63 R CB -0.512 29.805 30.300 0.028 0.000 0.858 63 R HN 0.413 nan 8.270 nan 0.000 0.439 64 K N 0.041 120.490 120.400 0.083 0.000 2.009 64 K HA -0.104 4.180 4.320 -0.061 0.000 0.210 64 K C 2.166 178.834 176.600 0.114 0.000 1.049 64 K CA 1.559 57.897 56.287 0.085 0.000 0.929 64 K CB -0.321 32.223 32.500 0.074 0.000 0.714 64 K HN -0.048 nan 8.250 nan 0.000 0.440 65 V N 1.598 121.602 119.914 0.149 0.000 2.231 65 V HA -0.331 3.753 4.120 -0.061 0.000 0.248 65 V C 2.433 178.673 176.094 0.243 0.000 1.054 65 V CA 2.174 64.586 62.300 0.187 0.000 1.015 65 V CB -0.893 31.087 31.823 0.263 0.000 0.638 65 V HN 0.420 nan 8.190 nan 0.000 0.444 66 A N -0.277 122.707 122.820 0.273 0.000 1.884 66 A HA -0.277 4.006 4.320 -0.061 0.000 0.219 66 A C 2.184 179.915 177.584 0.244 0.000 1.197 66 A CA 2.137 54.336 52.037 0.271 0.000 0.637 66 A CB -0.536 18.537 19.000 0.123 0.000 0.827 66 A HN 0.447 nan 8.150 nan 0.000 0.450 67 K N -0.551 119.940 120.400 0.151 0.000 2.362 67 K HA -0.050 4.233 4.320 -0.061 0.000 0.200 67 K C 1.468 178.131 176.600 0.104 0.000 1.046 67 K CA 0.984 57.339 56.287 0.113 0.000 0.952 67 K CB -0.041 32.505 32.500 0.077 0.000 0.753 67 K HN 0.419 nan 8.250 nan 0.000 0.466 68 K N 0.147 120.615 120.400 0.112 0.000 2.273 68 K HA 0.054 4.337 4.320 -0.061 0.000 0.206 68 K C 1.885 178.505 176.600 0.034 0.000 1.072 68 K CA 0.393 56.719 56.287 0.064 0.000 0.953 68 K CB -0.047 32.483 32.500 0.050 0.000 1.043 68 K HN -0.008 nan 8.250 nan 0.000 0.477 69 K N 0.042 120.472 120.400 0.051 0.000 2.365 69 K HA 0.006 4.289 4.320 -0.061 0.000 0.199 69 K C 0.003 176.373 176.600 -0.383 0.000 1.045 69 K CA 0.915 57.114 56.287 -0.148 0.000 0.962 69 K CB 0.193 32.606 32.500 -0.146 0.000 0.759 69 K HN -0.044 nan 8.250 nan 0.000 0.469 70 F N -0.547 119.385 119.950 -0.029 0.000 2.835 70 F HA 0.368 4.858 4.527 -0.061 0.000 0.342 70 F C 1.118 176.917 175.800 -0.002 0.000 1.202 70 F CA -0.468 57.521 58.000 -0.018 0.000 1.240 70 F CB 0.506 39.503 39.000 -0.005 0.000 1.005 70 F HN -0.056 nan 8.300 nan 0.000 0.507 71 A N -0.082 122.798 122.820 0.101 0.000 1.892 71 A HA -0.173 4.111 4.320 -0.061 0.000 0.218 71 A C 2.286 179.907 177.584 0.061 0.000 1.188 71 A CA 1.928 54.008 52.037 0.071 0.000 0.631 71 A CB -0.177 18.843 19.000 0.033 0.000 0.822 71 A HN 0.250 nan 8.150 nan 0.000 0.447 72 E N -0.077 120.146 120.200 0.038 0.000 2.072 72 E HA -0.069 4.245 4.350 -0.061 0.000 0.190 72 E C 0.470 177.106 176.600 0.060 0.000 0.982 72 E CA 0.530 56.949 56.400 0.032 0.000 0.803 72 E CB -0.322 29.380 29.700 0.003 0.000 0.755 72 E HN 0.512 nan 8.360 nan 0.000 0.453 73 N N 1.287 120.049 118.700 0.103 0.000 2.817 73 N HA 0.077 4.780 4.740 -0.061 0.000 0.234 73 N C -1.930 173.697 175.510 0.196 0.000 1.066 73 N CA -1.770 51.368 53.050 0.147 0.000 0.926 73 N CB 1.337 39.937 38.487 0.188 0.000 1.176 73 N HN -0.133 nan 8.380 nan 0.000 0.506 74 P HA -0.115 nan 4.420 nan 0.000 0.215 74 P C 0.883 178.210 177.300 0.045 0.000 1.157 74 P CA 1.130 64.282 63.100 0.087 0.000 0.859 74 P CB 0.718 32.453 31.700 0.057 0.000 0.786 75 K N 0.130 120.555 120.400 0.042 0.000 2.063 75 K HA -0.094 4.189 4.320 -0.061 0.000 0.208 75 K C 2.399 178.994 176.600 -0.007 0.000 1.048 75 K CA 1.586 57.883 56.287 0.016 0.000 0.928 75 K CB -0.667 31.847 32.500 0.024 0.000 0.713 75 K HN 0.043 nan 8.250 nan 0.000 0.442 76 A N 1.334 124.175 122.820 0.036 0.000 1.902 76 A HA -0.110 4.173 4.320 -0.061 0.000 0.217 76 A C 2.423 179.791 177.584 -0.360 0.000 1.181 76 A CA 1.967 54.009 52.037 0.009 0.000 0.623 76 A CB -1.217 17.954 19.000 0.285 0.000 0.818 76 A HN 0.437 nan 8.150 nan 0.000 0.443 77 G N -0.024 108.494 108.800 -0.470 0.000 2.459 77 G HA2 -0.280 3.643 3.960 -0.061 0.000 0.217 77 G HA3 -0.280 3.643 3.960 -0.061 0.000 0.217 77 G C 1.105 175.818 174.900 -0.312 0.000 1.183 77 G CA 1.369 46.015 45.100 -0.757 0.000 0.776 77 G HN 0.488 nan 8.290 nan 0.000 0.552 78 D N 0.543 120.853 120.400 -0.150 0.000 2.104 78 D HA -0.061 4.542 4.640 -0.061 0.000 0.194 78 D C 2.462 178.703 176.300 -0.099 0.000 0.994 78 D CA 1.218 55.163 54.000 -0.092 0.000 0.830 78 D CB -0.216 40.553 40.800 -0.052 0.000 0.959 78 D HN 0.492 nan 8.370 nan 0.000 0.452 79 E N -0.527 119.620 120.200 -0.088 0.000 2.058 79 E HA -0.200 4.113 4.350 -0.061 0.000 0.194 79 E C 1.898 178.465 176.600 -0.055 0.000 0.997 79 E CA 0.684 57.050 56.400 -0.057 0.000 0.801 79 E CB -0.235 29.450 29.700 -0.024 0.000 0.746 79 E HN 0.292 nan 8.360 nan 0.000 0.450 80 F N 1.491 121.289 119.950 -0.253 0.000 2.069 80 F HA -0.233 4.259 4.527 -0.058 0.000 0.298 80 F C 2.103 177.812 175.800 -0.152 0.000 1.113 80 F CA 1.230 59.093 58.000 -0.228 0.000 1.214 80 F CB -0.552 38.186 39.000 -0.436 0.000 0.978 80 F HN -0.212 nan 8.300 nan 0.000 0.474 81 V N 0.968 120.646 119.914 -0.394 0.000 2.295 81 V HA -0.308 3.776 4.120 -0.061 0.000 0.246 81 V C 2.331 178.241 176.094 -0.307 0.000 1.049 81 V CA 2.396 64.440 62.300 -0.427 0.000 1.024 81 V CB -0.902 30.811 31.823 -0.184 0.000 0.648 81 V HN 0.385 nan 8.190 nan 0.000 0.447 82 E N 0.127 120.211 120.200 -0.193 0.000 2.051 82 E HA -0.284 4.030 4.350 -0.061 0.000 0.192 82 E C 2.281 178.799 176.600 -0.138 0.000 0.991 82 E CA 1.500 57.819 56.400 -0.134 0.000 0.799 82 E CB -0.219 29.429 29.700 -0.088 0.000 0.748 82 E HN 0.547 nan 8.360 nan 0.000 0.449 83 K N 0.550 120.863 120.400 -0.145 0.000 2.057 83 K HA -0.132 4.152 4.320 -0.061 0.000 0.207 83 K C 2.105 178.618 176.600 -0.144 0.000 1.049 83 K CA 1.665 57.886 56.287 -0.110 0.000 0.931 83 K CB 0.013 32.475 32.500 -0.064 0.000 0.714 83 K HN 0.010 nan 8.250 nan 0.000 0.440 84 T N 1.754 116.150 114.554 -0.263 0.000 2.737 84 T HA -0.085 4.229 4.350 -0.061 0.000 0.265 84 T C 1.788 176.383 174.700 -0.175 0.000 1.038 84 T CA 1.262 63.208 62.100 -0.257 0.000 1.144 84 T CB -0.126 68.456 68.868 -0.476 0.000 0.866 84 T HN 0.148 nan 8.240 nan 0.000 0.434 85 L N 0.872 121.986 121.223 -0.182 0.000 2.046 85 L HA -0.099 4.204 4.340 -0.061 0.000 0.208 85 L C 2.865 179.682 176.870 -0.089 0.000 1.077 85 L CA 1.087 55.852 54.840 -0.124 0.000 0.747 85 L CB -0.633 41.356 42.059 -0.117 0.000 0.896 85 L HN 0.272 nan 8.230 nan 0.000 0.432 86 S N -0.761 114.888 115.700 -0.084 0.000 2.399 86 S HA -0.159 4.274 4.470 -0.061 0.000 0.231 86 S C 1.737 176.309 174.600 -0.047 0.000 1.022 86 S CA 1.778 59.943 58.200 -0.057 0.000 0.983 86 S CB -0.230 62.940 63.200 -0.050 0.000 0.803 86 S HN 0.458 nan 8.310 nan 0.000 0.480 87 T N 1.572 116.093 114.554 -0.053 0.000 3.160 87 T HA 0.284 4.598 4.350 -0.061 0.000 0.257 87 T C 0.392 175.065 174.700 -0.045 0.000 1.147 87 T CA 0.337 62.415 62.100 -0.038 0.000 1.064 87 T CB -0.261 68.591 68.868 -0.027 0.000 0.949 87 T HN 0.347 nan 8.240 nan 0.000 0.526 88 I N 1.944 122.481 120.570 -0.055 0.000 2.390 88 I HA 0.523 4.657 4.170 -0.061 0.000 0.283 88 I C 0.192 176.278 176.117 -0.051 0.000 1.016 88 I CA -0.972 60.292 61.300 -0.059 0.000 1.151 88 I CB 1.161 39.122 38.000 -0.065 0.000 1.293 88 I HN 0.036 nan 8.210 nan 0.000 0.458 89 A N 4.637 127.427 122.820 -0.049 0.000 2.279 89 A HA 0.844 5.127 4.320 -0.061 0.000 0.303 89 A C 0.172 177.733 177.584 -0.039 0.000 1.108 89 A CA -0.328 51.688 52.037 -0.034 0.000 0.830 89 A CB 0.903 19.893 19.000 -0.017 0.000 1.106 89 A HN 0.683 nan 8.150 nan 0.000 0.493 90 T N -1.721 112.814 114.554 -0.032 0.000 2.916 90 T HA 0.779 5.093 4.350 -0.061 0.000 0.292 90 T C -0.355 174.327 174.700 -0.030 0.000 1.055 90 T CA -0.236 61.843 62.100 -0.036 0.000 1.009 90 T CB 1.547 70.393 68.868 -0.037 0.000 1.118 90 T HN 1.637 nan 8.240 nan 0.000 0.497 91 S N -0.295 115.383 115.700 -0.036 0.000 2.578 91 S HA 0.539 4.972 4.470 -0.061 0.000 0.272 91 S C 0.153 174.724 174.600 -0.048 0.000 1.145 91 S CA -0.065 58.113 58.200 -0.037 0.000 0.835 91 S CB 1.251 64.433 63.200 -0.030 0.000 1.104 91 S HN 1.363 nan 8.310 nan 0.000 0.458 92 T N -0.691 113.833 114.554 -0.050 0.000 3.129 92 T HA 0.344 4.658 4.350 -0.061 0.000 0.267 92 T C -0.320 174.336 174.700 -0.072 0.000 1.018 92 T CA -0.015 62.050 62.100 -0.058 0.000 0.903 92 T CB -0.074 68.764 68.868 -0.049 0.000 1.067 92 T HN 0.414 nan 8.240 nan 0.000 0.549 93 D N 0.930 121.284 120.400 -0.077 0.000 2.412 93 D HA 0.639 5.242 4.640 -0.061 0.000 0.276 93 D C 1.259 177.488 176.300 -0.118 0.000 1.196 93 D CA -0.364 53.575 54.000 -0.102 0.000 0.905 93 D CB 0.873 41.620 40.800 -0.089 0.000 1.081 93 D HN 0.130 nan 8.370 nan 0.000 0.502 94 A N 2.857 125.594 122.820 -0.139 0.000 1.892 94 A HA -0.094 4.189 4.320 -0.061 0.000 0.218 94 A C 2.251 179.731 177.584 -0.174 0.000 1.188 94 A CA 2.035 53.986 52.037 -0.144 0.000 0.631 94 A CB -0.717 18.180 19.000 -0.171 0.000 0.822 94 A HN 0.598 nan 8.150 nan 0.000 0.447 95 A N 0.247 122.881 122.820 -0.310 0.000 1.927 95 A HA -0.218 4.066 4.320 -0.061 0.000 0.220 95 A C 2.551 179.965 177.584 -0.283 0.000 1.185 95 A CA 2.973 54.671 52.037 -0.566 0.000 0.639 95 A CB -1.087 17.232 19.000 -1.135 0.000 0.820 95 A HN 1.133 nan 8.150 nan 0.000 0.451 96 S N -0.926 114.675 115.700 -0.165 0.000 2.377 96 S HA -0.063 4.371 4.470 -0.061 0.000 0.223 96 S C 1.748 176.374 174.600 0.044 0.000 1.030 96 S CA 1.172 59.356 58.200 -0.026 0.000 0.970 96 S CB -0.835 62.339 63.200 -0.042 0.000 0.830 96 S HN 0.252 nan 8.310 nan 0.000 0.473 97 V N 2.922 122.845 119.914 0.015 0.000 2.343 97 V HA -0.145 3.939 4.120 -0.061 0.000 0.247 97 V C 2.789 178.941 176.094 0.098 0.000 1.051 97 V CA 1.717 64.052 62.300 0.058 0.000 1.036 97 V CB -0.893 30.951 31.823 0.035 0.000 0.654 97 V HN 0.676 nan 8.190 nan 0.000 0.451 98 V N -1.613 118.352 119.914 0.085 0.000 3.141 98 V HA -0.216 3.868 4.120 -0.061 0.000 0.265 98 V C 2.245 178.433 176.094 0.156 0.000 1.126 98 V CA 2.053 64.421 62.300 0.113 0.000 1.141 98 V CB -1.401 30.483 31.823 0.102 0.000 0.743 98 V HN 0.660 nan 8.190 nan 0.000 0.492 99 H N 1.759 120.890 119.070 0.102 0.000 2.362 99 H HA -0.133 4.382 4.556 -0.068 0.000 0.294 99 H C 1.372 176.741 175.328 0.069 0.000 1.113 99 H CA 1.974 58.089 56.048 0.111 0.000 1.253 99 H CB -0.054 29.765 29.762 0.094 0.000 1.363 99 H HN 0.632 nan 8.280 nan 0.000 0.494 100 S N -0.297 115.420 115.700 0.029 0.000 2.746 100 S HA 0.437 4.871 4.470 -0.061 0.000 0.273 100 S C -1.207 173.311 174.600 -0.137 0.000 1.172 100 S CA -0.154 58.014 58.200 -0.053 0.000 1.116 100 S CB 0.755 63.942 63.200 -0.021 0.000 1.057 100 S HN 0.473 nan 8.310 nan 0.000 0.483 101 T N 2.512 117.027 114.554 -0.064 0.000 2.885 101 T HA 0.364 4.677 4.350 -0.061 0.000 0.322 101 T C -0.374 174.331 174.700 0.008 0.000 1.387 101 T CA -0.544 61.557 62.100 0.002 0.000 1.041 101 T CB 1.421 70.381 68.868 0.154 0.000 1.287 101 T HN 0.431 nan 8.240 nan 0.000 0.491 102 D N 1.256 121.723 120.400 0.112 0.000 2.213 102 D HA 0.184 4.788 4.640 -0.061 0.000 0.205 102 D C 0.337 176.609 176.300 -0.047 0.000 0.961 102 D CA 0.656 54.689 54.000 0.056 0.000 0.853 102 D CB 0.486 41.367 40.800 0.136 0.000 0.967 102 D HN 0.294 nan 8.370 nan 0.000 0.496 103 L N 0.146 121.350 121.223 -0.032 0.000 2.513 103 L HA 0.353 4.656 4.340 -0.061 0.000 0.261 103 L C -1.731 175.124 176.870 -0.026 0.000 0.945 103 L CA -0.739 54.063 54.840 -0.064 0.000 0.848 103 L CB 2.491 44.404 42.059 -0.243 0.000 1.334 103 L HN -0.349 nan 8.230 nan 0.000 0.407 104 V N 5.214 125.138 119.914 0.017 0.000 2.357 104 V HA 0.536 4.620 4.120 -0.061 0.000 0.284 104 V C -0.573 175.514 176.094 -0.012 0.000 1.018 104 V CA -0.589 61.685 62.300 -0.044 0.000 0.841 104 V CB 1.721 33.419 31.823 -0.209 0.000 0.991 104 V HN 0.524 nan 8.190 nan 0.000 0.437 105 V N 4.741 124.646 119.914 -0.014 0.000 2.313 105 V HA 0.367 4.451 4.120 -0.061 0.000 0.278 105 V C 0.228 176.336 176.094 0.022 0.000 1.017 105 V CA -0.573 61.754 62.300 0.044 0.000 0.823 105 V CB 1.500 33.359 31.823 0.061 0.000 1.010 105 V HN 0.865 nan 8.190 nan 0.000 0.443 106 E N 4.572 124.828 120.200 0.094 0.000 2.229 106 E HA 0.532 4.845 4.350 -0.061 0.000 0.283 106 E C -0.241 176.390 176.600 0.051 0.000 1.030 106 E CA -0.348 56.060 56.400 0.014 0.000 0.836 106 E CB 1.790 31.476 29.700 -0.024 0.000 1.068 106 E HN 0.715 nan 8.360 nan 0.000 0.401 107 A N 6.740 129.553 122.820 -0.012 0.000 3.253 107 A HA 0.310 4.594 4.320 -0.061 0.000 0.290 107 A C 0.108 177.679 177.584 -0.022 0.000 0.950 107 A CA -0.592 51.447 52.037 0.003 0.000 0.986 107 A CB -0.562 18.425 19.000 -0.021 0.000 1.104 107 A HN 0.621 nan 8.150 nan 0.000 0.481 108 I N -3.050 117.504 120.570 -0.028 0.000 3.474 108 I HA 0.710 4.843 4.170 -0.061 0.000 0.294 108 I C 0.588 176.695 176.117 -0.017 0.000 1.185 108 I CA -1.306 59.969 61.300 -0.041 0.000 1.003 108 I CB 1.084 39.036 38.000 -0.079 0.000 1.327 108 I HN -0.071 nan 8.210 nan 0.000 0.541 109 V N 2.173 122.071 119.914 -0.027 0.000 2.780 109 V HA -0.154 3.930 4.120 -0.061 0.000 0.301 109 V C 0.619 176.699 176.094 -0.022 0.000 1.168 109 V CA 0.507 62.796 62.300 -0.018 0.000 1.305 109 V CB -0.011 31.763 31.823 -0.082 0.000 0.858 109 V HN 0.898 nan 8.190 nan 0.000 0.502 110 E N 6.430 126.652 120.200 0.037 0.000 1.774 110 E HA 0.136 4.449 4.350 -0.061 0.000 0.265 110 E C -0.183 176.368 176.600 -0.082 0.000 1.207 110 E CA 0.402 56.817 56.400 0.026 0.000 1.054 110 E CB -0.309 29.446 29.700 0.092 0.000 1.074 110 E HN 0.693 nan 8.360 nan 0.000 0.433 111 N N 4.842 123.484 118.700 -0.098 0.000 2.572 111 N HA 0.012 4.716 4.740 -0.061 0.000 0.287 111 N C 0.167 175.642 175.510 -0.060 0.000 1.136 111 N CA -0.409 52.557 53.050 -0.140 0.000 0.900 111 N CB 0.972 39.322 38.487 -0.230 0.000 1.484 111 N HN 0.393 nan 8.380 nan 0.000 0.526 112 L N 5.497 126.698 121.223 -0.035 0.000 1.978 112 L HA -0.143 4.160 4.340 -0.061 0.000 0.218 112 L C 2.020 178.895 176.870 0.009 0.000 1.075 112 L CA 2.125 56.968 54.840 0.006 0.000 0.767 112 L CB -0.381 41.681 42.059 0.005 0.000 0.890 112 L HN 0.601 nan 8.230 nan 0.000 0.434 113 K N -1.256 119.134 120.400 -0.017 0.000 2.032 113 K HA -0.167 4.116 4.320 -0.061 0.000 0.209 113 K C 1.911 178.505 176.600 -0.011 0.000 1.048 113 K CA 1.763 58.042 56.287 -0.012 0.000 0.927 113 K CB -0.484 31.999 32.500 -0.028 0.000 0.712 113 K HN 0.301 nan 8.250 nan 0.000 0.441 114 V N 1.951 121.844 119.914 -0.035 0.000 2.343 114 V HA -0.260 3.824 4.120 -0.061 0.000 0.247 114 V C 2.090 178.168 176.094 -0.026 0.000 1.051 114 V CA 1.728 64.002 62.300 -0.045 0.000 1.036 114 V CB -0.412 31.365 31.823 -0.077 0.000 0.654 114 V HN 0.307 nan 8.190 nan 0.000 0.451 115 K N 0.019 120.427 120.400 0.012 0.000 2.057 115 K HA -0.147 4.136 4.320 -0.061 0.000 0.206 115 K C 2.099 178.799 176.600 0.167 0.000 1.050 115 K CA 1.518 57.849 56.287 0.074 0.000 0.935 115 K CB -0.330 32.279 32.500 0.180 0.000 0.715 115 K HN 0.389 nan 8.250 nan 0.000 0.439 116 N N 1.361 120.148 118.700 0.145 0.000 2.069 116 N HA -0.205 4.499 4.740 -0.061 0.000 0.191 116 N C 1.696 177.283 175.510 0.128 0.000 1.031 116 N CA 1.230 54.370 53.050 0.151 0.000 0.852 116 N CB -0.213 38.319 38.487 0.075 0.000 1.018 116 N HN 0.321 nan 8.380 nan 0.000 0.423 117 E N 0.165 120.402 120.200 0.063 0.000 2.110 117 E HA -0.175 4.138 4.350 -0.061 0.000 0.193 117 E C 1.937 178.557 176.600 0.033 0.000 0.988 117 E CA 0.690 57.115 56.400 0.043 0.000 0.804 117 E CB -0.112 29.594 29.700 0.009 0.000 0.745 117 E HN 0.198 nan 8.360 nan 0.000 0.458 118 L N 0.085 121.292 121.223 -0.027 0.000 1.976 118 L HA -0.139 4.165 4.340 -0.061 0.000 0.209 118 L C 2.057 178.867 176.870 -0.101 0.000 1.071 118 L CA 1.810 56.565 54.840 -0.142 0.000 0.746 118 L CB -0.679 41.184 42.059 -0.326 0.000 0.890 118 L HN 0.132 nan 8.230 nan 0.000 0.432 119 F N 0.278 120.274 119.950 0.078 0.000 2.234 119 F HA -0.120 4.368 4.527 -0.065 0.000 0.299 119 F C 2.557 178.495 175.800 0.231 0.000 1.087 119 F CA 1.630 59.730 58.000 0.168 0.000 1.340 119 F CB -0.675 38.506 39.000 0.300 0.000 1.031 119 F HN 0.153 nan 8.300 nan 0.000 0.500 120 K N 0.529 121.122 120.400 0.322 0.000 2.057 120 K HA -0.225 4.059 4.320 -0.061 0.000 0.207 120 K C 2.426 179.167 176.600 0.235 0.000 1.049 120 K CA 1.492 57.918 56.287 0.233 0.000 0.931 120 K CB -0.091 32.495 32.500 0.143 0.000 0.714 120 K HN 0.137 nan 8.250 nan 0.000 0.440 121 R N 0.561 121.186 120.500 0.207 0.000 2.066 121 R HA -0.050 4.253 4.340 -0.061 0.000 0.232 121 R C 2.329 178.851 176.300 0.371 0.000 1.131 121 R CA 1.253 57.498 56.100 0.243 0.000 0.955 121 R CB -0.226 30.163 30.300 0.147 0.000 0.851 121 R HN 0.206 nan 8.270 nan 0.000 0.432 122 L N 0.792 122.185 121.223 0.283 0.000 2.141 122 L HA -0.156 4.148 4.340 -0.061 0.000 0.209 122 L C 2.055 179.262 176.870 0.562 0.000 1.094 122 L CA 1.266 56.303 54.840 0.328 0.000 0.763 122 L CB -0.543 41.531 42.059 0.025 0.000 0.908 122 L HN 0.305 nan 8.230 nan 0.000 0.437 123 D N 0.628 121.400 120.400 0.620 0.000 2.265 123 D HA -0.202 4.401 4.640 -0.061 0.000 0.208 123 D C 1.948 178.405 176.300 0.261 0.000 0.977 123 D CA 1.332 55.634 54.000 0.503 0.000 0.871 123 D CB 0.161 41.174 40.800 0.356 0.000 0.925 123 D HN 0.224 nan 8.370 nan 0.000 0.485 124 K N -1.472 119.074 120.400 0.243 0.000 2.361 124 K HA 0.046 4.329 4.320 -0.061 0.000 0.196 124 K C 1.160 177.687 176.600 -0.122 0.000 1.039 124 K CA 0.376 56.669 56.287 0.011 0.000 1.001 124 K CB 0.157 32.597 32.500 -0.100 0.000 0.795 124 K HN 0.195 nan 8.250 nan 0.000 0.495 125 F N 0.808 120.844 119.950 0.143 0.000 2.678 125 F HA 0.268 4.763 4.527 -0.054 0.000 0.291 125 F C 1.041 176.926 175.800 0.142 0.000 1.123 125 F CA -0.662 57.425 58.000 0.145 0.000 1.395 125 F CB 0.104 39.182 39.000 0.131 0.000 1.121 125 F HN -0.186 nan 8.300 nan 0.000 0.592 126 A N 1.077 124.102 122.820 0.342 0.000 2.407 126 A HA 0.623 4.906 4.320 -0.061 0.000 0.248 126 A C 0.539 178.158 177.584 0.058 0.000 1.082 126 A CA -0.149 52.031 52.037 0.238 0.000 0.785 126 A CB -0.144 19.128 19.000 0.453 0.000 1.020 126 A HN 0.232 nan 8.150 nan 0.000 0.489 127 A N 0.511 123.307 122.820 -0.040 0.000 2.448 127 A HA 0.268 4.551 4.320 -0.061 0.000 0.239 127 A C 1.214 178.759 177.584 -0.065 0.000 1.080 127 A CA 0.517 52.509 52.037 -0.076 0.000 0.779 127 A CB -0.062 18.916 19.000 -0.035 0.000 1.026 127 A HN 1.056 nan 8.150 nan 0.000 0.499 128 E N 0.280 120.472 120.200 -0.014 0.000 2.118 128 E HA -0.280 4.033 4.350 -0.061 0.000 0.195 128 E C 1.502 178.090 176.600 -0.020 0.000 0.992 128 E CA 1.740 58.127 56.400 -0.022 0.000 0.804 128 E CB -0.241 29.463 29.700 0.006 0.000 0.741 128 E HN 0.934 nan 8.360 nan 0.000 0.458 129 H N -0.346 118.695 119.070 -0.048 0.000 2.547 129 H HA 0.066 4.591 4.556 -0.052 0.000 0.272 129 H C 0.131 175.441 175.328 -0.029 0.000 0.989 129 H CA 0.868 56.893 56.048 -0.037 0.000 1.214 129 H CB -0.667 29.079 29.762 -0.026 0.000 1.389 129 H HN -0.113 nan 8.280 nan 0.000 0.577 130 T N 2.995 117.192 114.554 -0.595 0.000 2.908 130 T HA 0.184 4.498 4.350 -0.061 0.000 0.301 130 T C 0.672 175.274 174.700 -0.163 0.000 1.019 130 T CA 0.137 62.003 62.100 -0.389 0.000 1.152 130 T CB 0.744 69.533 68.868 -0.131 0.000 0.966 130 T HN 0.214 nan 8.240 nan 0.000 0.540 131 I N 3.503 124.049 120.570 -0.040 0.000 2.392 131 I HA 0.374 4.507 4.170 -0.061 0.000 0.295 131 I C -0.473 175.794 176.117 0.250 0.000 0.985 131 I CA -0.741 60.564 61.300 0.008 0.000 1.221 131 I CB 1.025 39.007 38.000 -0.029 0.000 1.366 131 I HN 0.406 nan 8.210 nan 0.000 0.467 132 F N 4.299 124.130 119.950 -0.199 0.000 2.436 132 F HA 0.714 5.236 4.527 -0.009 0.000 0.340 132 F C 0.381 175.747 175.800 -0.722 0.000 1.113 132 F CA -1.376 56.427 58.000 -0.328 0.000 1.022 132 F CB 1.665 40.464 39.000 -0.336 0.000 1.128 132 F HN 0.383 nan 8.300 nan 0.000 0.466 133 A N 1.773 124.389 122.820 -0.339 0.000 2.455 133 A HA 0.627 4.911 4.320 -0.061 0.000 0.300 133 A C -0.930 176.590 177.584 -0.107 0.000 1.040 133 A CA -0.662 51.156 52.037 -0.365 0.000 0.697 133 A CB 1.804 20.747 19.000 -0.096 0.000 1.265 133 A HN 0.580 nan 8.150 nan 0.000 0.407 134 S N 0.521 116.173 115.700 -0.079 0.000 2.475 134 S HA 0.377 4.810 4.470 -0.061 0.000 0.298 134 S C 0.345 175.062 174.600 0.195 0.000 1.119 134 S CA -0.488 57.833 58.200 0.201 0.000 1.085 134 S CB 0.790 64.190 63.200 0.333 0.000 1.028 134 S HN 0.753 nan 8.310 nan 0.000 0.489 135 N N 3.127 121.965 118.700 0.230 0.000 2.322 135 N HA 0.078 4.782 4.740 -0.061 0.000 0.216 135 N C 0.271 175.924 175.510 0.237 0.000 1.144 135 N CA 0.012 53.229 53.050 0.279 0.000 0.830 135 N CB 0.159 38.808 38.487 0.271 0.000 1.034 135 N HN 0.576 nan 8.380 nan 0.000 0.484 136 T N -1.044 113.619 114.554 0.182 0.000 2.946 136 T HA -0.029 4.285 4.350 -0.061 0.000 0.311 136 T C 1.304 175.984 174.700 -0.033 0.000 1.063 136 T CA -0.019 62.154 62.100 0.121 0.000 1.139 136 T CB 0.290 69.262 68.868 0.173 0.000 0.994 136 T HN 0.355 nan 8.240 nan 0.000 0.547 137 C N 2.504 121.759 119.300 -0.075 0.000 2.527 137 C HA 0.170 4.593 4.460 -0.061 0.000 0.280 137 C C 2.515 177.404 174.990 -0.167 0.000 1.353 137 C CA 0.554 59.467 59.018 -0.176 0.000 1.749 137 C CB -0.725 27.017 27.740 0.003 0.000 2.088 137 C HN 1.004 nan 8.230 nan 0.000 0.508 138 S N -1.454 114.161 115.700 -0.142 0.000 2.679 138 S HA 0.349 4.783 4.470 -0.061 0.000 0.258 138 S C 0.131 174.747 174.600 0.027 0.000 1.068 138 S CA -0.234 57.933 58.200 -0.056 0.000 1.115 138 S CB -0.319 62.641 63.200 -0.400 0.000 1.078 138 S HN 0.415 nan 8.310 nan 0.000 0.603 139 L N 1.949 123.169 121.223 -0.006 0.000 2.456 139 L HA 0.447 4.751 4.340 -0.061 0.000 0.257 139 L C 0.486 177.399 176.870 0.073 0.000 1.162 139 L CA -0.560 54.312 54.840 0.053 0.000 0.808 139 L CB 0.508 42.610 42.059 0.071 0.000 1.136 139 L HN 0.288 nan 8.230 nan 0.000 0.466 140 Q N 1.078 120.928 119.800 0.084 0.000 2.296 140 Q HA 0.164 4.467 4.340 -0.061 0.000 0.257 140 Q C 0.759 176.842 176.000 0.137 0.000 0.942 140 Q CA -0.623 55.243 55.803 0.106 0.000 0.939 140 Q CB 1.131 29.906 28.738 0.062 0.000 1.198 140 Q HN 0.510 nan 8.270 nan 0.000 0.429 141 I N 3.070 123.775 120.570 0.225 0.000 2.151 141 I HA -0.288 3.846 4.170 -0.061 0.000 0.243 141 I C 1.806 177.960 176.117 0.063 0.000 1.080 141 I CA 1.466 62.905 61.300 0.231 0.000 1.339 141 I CB -1.512 36.665 38.000 0.296 0.000 1.039 141 I HN 0.687 nan 8.210 nan 0.000 0.409 142 T N 0.300 114.885 114.554 0.051 0.000 2.737 142 T HA -0.193 4.121 4.350 -0.061 0.000 0.269 142 T C 2.167 176.817 174.700 -0.085 0.000 1.040 142 T CA 1.956 64.043 62.100 -0.021 0.000 1.142 142 T CB -0.278 68.594 68.868 0.007 0.000 0.861 142 T HN 0.350 nan 8.240 nan 0.000 0.456 143 S N 0.465 116.136 115.700 -0.048 0.000 2.368 143 S HA 0.000 4.434 4.470 -0.061 0.000 0.224 143 S C 2.009 176.540 174.600 -0.117 0.000 1.029 143 S CA 0.776 58.942 58.200 -0.057 0.000 0.988 143 S CB -0.399 62.796 63.200 -0.009 0.000 0.838 143 S HN 0.499 nan 8.310 nan 0.000 0.462 144 I N 1.549 122.027 120.570 -0.152 0.000 2.353 144 I HA -0.064 4.069 4.170 -0.061 0.000 0.248 144 I C 2.784 178.483 176.117 -0.696 0.000 1.119 144 I CA 0.910 62.064 61.300 -0.243 0.000 1.417 144 I CB -0.551 37.414 38.000 -0.058 0.000 1.078 144 I HN 0.343 nan 8.210 nan 0.000 0.421 145 A N 1.218 123.433 122.820 -1.009 0.000 1.908 145 A HA -0.198 4.086 4.320 -0.061 0.000 0.218 145 A C 1.893 179.176 177.584 -0.502 0.000 1.181 145 A CA 1.743 53.063 52.037 -1.194 0.000 0.627 145 A CB -0.649 17.950 19.000 -0.669 0.000 0.818 145 A HN 0.406 nan 8.150 nan 0.000 0.445 146 N N 0.227 118.751 118.700 -0.294 0.000 2.571 146 N HA 0.058 4.761 4.740 -0.061 0.000 0.189 146 N C 1.233 176.679 175.510 -0.107 0.000 1.154 146 N CA 0.889 53.847 53.050 -0.153 0.000 0.907 146 N CB -0.186 38.242 38.487 -0.099 0.000 0.977 146 N HN 0.519 nan 8.380 nan 0.000 0.449 147 A N -0.161 122.583 122.820 -0.127 0.000 2.218 147 A HA 0.056 4.340 4.320 -0.061 0.000 0.209 147 A C 1.257 178.854 177.584 0.021 0.000 1.168 147 A CA 0.492 52.513 52.037 -0.026 0.000 0.804 147 A CB -0.006 19.007 19.000 0.021 0.000 0.834 147 A HN 0.328 nan 8.150 nan 0.000 0.482 148 T N -4.271 110.267 114.554 -0.026 0.000 2.883 148 T HA 0.482 4.796 4.350 -0.061 0.000 0.284 148 T C 0.255 174.942 174.700 -0.022 0.000 1.041 148 T CA 0.321 62.438 62.100 0.029 0.000 1.007 148 T CB 1.437 70.353 68.868 0.081 0.000 1.220 148 T HN 0.307 nan 8.240 nan 0.000 0.552 149 T N -1.969 112.574 114.554 -0.018 0.000 3.293 149 T HA 0.353 4.667 4.350 -0.061 0.000 0.276 149 T C 0.569 175.235 174.700 -0.056 0.000 1.003 149 T CA -0.669 61.411 62.100 -0.034 0.000 0.916 149 T CB -0.349 68.505 68.868 -0.022 0.000 1.134 149 T HN 0.725 nan 8.240 nan 0.000 0.530 150 R N 0.453 120.907 120.500 -0.076 0.000 2.690 150 R HA 0.251 4.555 4.340 -0.061 0.000 0.419 150 R C 0.760 177.028 176.300 -0.054 0.000 1.090 150 R CA -0.129 55.902 56.100 -0.115 0.000 1.064 150 R CB 0.122 30.262 30.300 -0.268 0.000 1.391 150 R HN 0.178 nan 8.270 nan 0.000 0.586 151 Q N 0.706 120.486 119.800 -0.034 0.000 2.197 151 Q HA -0.223 4.081 4.340 -0.061 0.000 0.207 151 Q C 1.351 177.375 176.000 0.040 0.000 0.984 151 Q CA 2.278 58.081 55.803 -0.000 0.000 0.869 151 Q CB -0.007 28.711 28.738 -0.034 0.000 0.906 151 Q HN 0.535 nan 8.270 nan 0.000 0.426 152 D N -0.318 120.088 120.400 0.010 0.000 2.264 152 D HA -0.174 4.429 4.640 -0.061 0.000 0.208 152 D C 0.966 177.281 176.300 0.026 0.000 0.966 152 D CA 0.811 54.821 54.000 0.018 0.000 0.864 152 D CB -0.084 40.717 40.800 0.001 0.000 0.933 152 D HN 0.193 nan 8.370 nan 0.000 0.499 153 R N -1.149 119.353 120.500 0.004 0.000 2.552 153 R HA 0.245 4.548 4.340 -0.061 0.000 0.314 153 R C -0.786 175.517 176.300 0.004 0.000 1.041 153 R CA -0.420 55.665 56.100 -0.025 0.000 1.076 153 R CB 0.189 30.418 30.300 -0.118 0.000 1.290 153 R HN 0.027 nan 8.270 nan 0.000 0.563 154 F N 0.406 120.314 119.950 -0.069 0.000 2.495 154 F HA 0.711 5.208 4.527 -0.051 0.000 0.327 154 F C -0.551 175.237 175.800 -0.020 0.000 1.103 154 F CA -0.853 57.111 58.000 -0.059 0.000 0.949 154 F CB 1.511 40.448 39.000 -0.106 0.000 1.142 154 F HN -0.031 nan 8.300 nan 0.000 0.457 155 A N 2.746 125.498 122.820 -0.113 0.000 2.564 155 A HA 0.726 5.009 4.320 -0.061 0.000 0.291 155 A C -1.182 176.355 177.584 -0.078 0.000 1.102 155 A CA -0.376 51.690 52.037 0.049 0.000 0.660 155 A CB 0.642 19.677 19.000 0.060 0.000 1.283 155 A HN 1.143 nan 8.150 nan 0.000 0.430 156 G N -0.826 107.977 108.800 0.005 0.000 2.371 156 G HA2 0.613 4.536 3.960 -0.061 0.000 0.326 156 G HA3 0.613 4.536 3.960 -0.061 0.000 0.326 156 G C -1.371 173.486 174.900 -0.072 0.000 1.127 156 G CA -0.300 44.776 45.100 -0.040 0.000 0.885 156 G HN 1.167 nan 8.290 nan 0.000 0.477 157 L N 2.306 123.519 121.223 -0.017 0.000 2.492 157 L HA 0.349 4.652 4.340 -0.061 0.000 0.258 157 L C -0.430 176.463 176.870 0.039 0.000 1.028 157 L CA -0.651 54.173 54.840 -0.026 0.000 0.900 157 L CB 0.879 42.997 42.059 0.098 0.000 1.191 157 L HN 0.722 nan 8.230 nan 0.000 0.459 158 H N 4.138 123.090 119.070 -0.197 0.000 2.594 158 H HA 0.366 4.883 4.556 -0.065 0.000 0.304 158 H C -0.906 174.300 175.328 -0.203 0.000 1.068 158 H CA -0.520 55.458 56.048 -0.116 0.000 1.308 158 H CB 0.647 30.340 29.762 -0.115 0.000 1.409 158 H HN 0.425 nan 8.280 nan 0.000 0.460 159 F N 3.739 123.569 119.950 -0.200 0.000 2.410 159 F HA 0.335 4.830 4.527 -0.053 0.000 0.324 159 F C -0.336 175.121 175.800 -0.571 0.000 1.093 159 F CA -0.510 57.391 58.000 -0.165 0.000 1.028 159 F CB 0.738 39.709 39.000 -0.049 0.000 1.309 159 F HN 0.393 nan 8.300 nan 0.000 0.499 160 F N 0.257 120.246 119.950 0.065 0.000 2.551 160 F HA 0.309 4.802 4.527 -0.058 0.000 0.316 160 F C -0.014 175.828 175.800 0.071 0.000 1.089 160 F CA -1.206 56.793 58.000 -0.002 0.000 0.915 160 F CB 1.159 40.133 39.000 -0.043 0.000 1.186 160 F HN 0.236 nan 8.300 nan 0.000 0.456 161 N N 4.472 123.278 118.700 0.177 0.000 2.442 161 N HA 0.247 4.951 4.740 -0.061 0.000 0.265 161 N C -2.750 172.947 175.510 0.313 0.000 1.138 161 N CA -1.601 51.569 53.050 0.200 0.000 0.956 161 N CB 0.651 39.239 38.487 0.167 0.000 1.067 161 N HN 0.199 nan 8.380 nan 0.000 0.474 162 P HA 0.113 nan 4.420 nan 0.000 0.294 162 P C 0.824 178.209 177.300 0.141 0.000 1.294 162 P CA -0.474 62.739 63.100 0.188 0.000 0.827 162 P CB 1.503 33.331 31.700 0.212 0.000 0.992 163 V N 4.307 124.279 119.914 0.096 0.000 2.380 163 V HA -0.185 3.898 4.120 -0.061 0.000 0.251 163 V C -0.654 175.494 176.094 0.090 0.000 1.063 163 V CA 2.227 64.586 62.300 0.098 0.000 1.055 163 V CB -2.342 29.475 31.823 -0.011 0.000 0.657 163 V HN 0.577 nan 8.190 nan 0.000 0.455 164 P HA -0.013 nan 4.420 nan 0.000 0.230 164 P C 1.378 178.727 177.300 0.081 0.000 1.158 164 P CA 0.883 64.027 63.100 0.073 0.000 0.769 164 P CB 0.151 31.893 31.700 0.071 0.000 0.807 165 V N -2.580 117.388 119.914 0.089 0.000 2.854 165 V HA 0.108 4.191 4.120 -0.061 0.000 0.236 165 V C 0.986 177.121 176.094 0.069 0.000 1.157 165 V CA 0.507 62.851 62.300 0.074 0.000 1.187 165 V CB -0.599 31.267 31.823 0.072 0.000 0.949 165 V HN -0.046 nan 8.190 nan 0.000 0.488 166 M N 1.584 121.241 119.600 0.095 0.000 2.303 166 M HA 0.086 4.529 4.480 -0.061 0.000 0.350 166 M C 0.937 177.282 176.300 0.075 0.000 1.518 166 M CA 0.361 55.711 55.300 0.083 0.000 1.070 166 M CB -0.230 32.465 32.600 0.159 0.000 1.910 166 M HN 0.109 nan 8.290 nan 0.000 0.458 167 K N 2.561 122.968 120.400 0.012 0.000 2.296 167 K HA 0.099 4.382 4.320 -0.061 0.000 0.200 167 K C 0.170 176.767 176.600 -0.004 0.000 1.048 167 K CA 0.347 56.642 56.287 0.014 0.000 0.966 167 K CB 0.093 32.590 32.500 -0.005 0.000 0.754 167 K HN 0.573 nan 8.250 nan 0.000 0.466 168 L N 0.647 121.817 121.223 -0.089 0.000 2.417 168 L HA 0.298 4.601 4.340 -0.061 0.000 0.268 168 L C -1.083 175.778 176.870 -0.015 0.000 1.158 168 L CA 0.009 54.755 54.840 -0.156 0.000 0.819 168 L CB 1.330 43.097 42.059 -0.487 0.000 1.112 168 L HN -0.138 nan 8.230 nan 0.000 0.458 169 V N 4.373 124.254 119.914 -0.055 0.000 2.610 169 V HA 0.322 4.406 4.120 -0.061 0.000 0.298 169 V C -0.763 175.292 176.094 -0.064 0.000 1.067 169 V CA -0.771 61.437 62.300 -0.152 0.000 0.894 169 V CB 1.736 33.313 31.823 -0.410 0.000 1.015 169 V HN 0.774 nan 8.190 nan 0.000 0.432 170 E N 3.261 123.485 120.200 0.040 0.000 2.167 170 E HA 0.488 4.801 4.350 -0.061 0.000 0.284 170 E C -0.926 175.625 176.600 -0.083 0.000 1.016 170 E CA -0.465 55.955 56.400 0.033 0.000 0.817 170 E CB 2.180 31.968 29.700 0.148 0.000 1.080 170 E HN 0.447 nan 8.360 nan 0.000 0.397 171 V N 5.295 125.186 119.914 -0.039 0.000 2.350 171 V HA 0.259 4.342 4.120 -0.061 0.000 0.276 171 V C -0.316 175.799 176.094 0.036 0.000 1.028 171 V CA -0.629 61.668 62.300 -0.006 0.000 0.860 171 V CB 0.520 32.370 31.823 0.045 0.000 0.990 171 V HN 0.509 nan 8.190 nan 0.000 0.453 172 I N 5.327 125.870 120.570 -0.046 0.000 2.355 172 I HA 0.426 4.559 4.170 -0.061 0.000 0.288 172 I C 0.244 176.401 176.117 0.066 0.000 0.999 172 I CA -0.245 61.031 61.300 -0.039 0.000 1.163 172 I CB 1.257 39.120 38.000 -0.229 0.000 1.316 172 I HN 0.438 nan 8.210 nan 0.000 0.454 173 K N 3.716 124.157 120.400 0.069 0.000 2.118 173 K HA 0.618 4.901 4.320 -0.061 0.000 0.267 173 K C 0.305 176.938 176.600 0.054 0.000 0.991 173 K CA -0.575 55.743 56.287 0.053 0.000 0.916 173 K CB 1.319 33.772 32.500 -0.079 0.000 1.041 173 K HN 0.749 nan 8.250 nan 0.000 0.455 174 T N -1.360 113.235 114.554 0.067 0.000 2.948 174 T HA 0.318 4.632 4.350 -0.061 0.000 0.285 174 T C -2.087 172.625 174.700 0.021 0.000 1.019 174 T CA -2.051 60.083 62.100 0.058 0.000 1.013 174 T CB 1.445 70.354 68.868 0.067 0.000 1.117 174 T HN 0.209 nan 8.240 nan 0.000 0.533 175 P HA 0.119 nan 4.420 nan 0.000 0.228 175 P C 1.149 178.446 177.300 -0.004 0.000 1.151 175 P CA 0.925 64.021 63.100 -0.006 0.000 0.770 175 P CB -0.069 31.628 31.700 -0.006 0.000 0.786 176 M N -2.856 116.748 119.600 0.007 0.000 2.510 176 M HA 0.049 4.493 4.480 -0.061 0.000 0.256 176 M C 0.431 176.744 176.300 0.022 0.000 1.132 176 M CA 0.539 55.843 55.300 0.008 0.000 1.105 176 M CB -0.500 32.101 32.600 0.002 0.000 1.375 176 M HN -0.253 nan 8.290 nan 0.000 0.477 177 T N 2.283 116.860 114.554 0.039 0.000 2.902 177 T HA 0.100 4.413 4.350 -0.061 0.000 0.301 177 T C 0.584 175.310 174.700 0.043 0.000 1.012 177 T CA -0.208 61.928 62.100 0.060 0.000 1.151 177 T CB 0.370 69.290 68.868 0.085 0.000 0.946 177 T HN 0.403 nan 8.240 nan 0.000 0.542 178 S N 2.599 118.332 115.700 0.054 0.000 2.601 178 S HA 0.170 4.604 4.470 -0.061 0.000 0.271 178 S C 1.284 175.938 174.600 0.090 0.000 1.305 178 S CA -0.782 57.448 58.200 0.051 0.000 1.022 178 S CB 1.273 64.498 63.200 0.043 0.000 0.940 178 S HN 0.634 nan 8.310 nan 0.000 0.525 179 Q N 1.918 121.765 119.800 0.078 0.000 2.096 179 Q HA -0.132 4.172 4.340 -0.061 0.000 0.204 179 Q C 1.781 177.884 176.000 0.171 0.000 0.982 179 Q CA 2.061 57.941 55.803 0.130 0.000 0.850 179 Q CB -0.454 28.333 28.738 0.082 0.000 0.901 179 Q HN 0.856 nan 8.270 nan 0.000 0.422 180 K N -1.000 119.463 120.400 0.105 0.000 2.063 180 K HA -0.117 4.166 4.320 -0.061 0.000 0.208 180 K C 2.176 178.828 176.600 0.087 0.000 1.048 180 K CA 1.685 58.023 56.287 0.084 0.000 0.928 180 K CB -0.248 32.285 32.500 0.056 0.000 0.713 180 K HN 0.243 nan 8.250 nan 0.000 0.442 181 T N 1.103 115.714 114.554 0.094 0.000 2.708 181 T HA -0.158 4.156 4.350 -0.061 0.000 0.266 181 T C 1.450 176.218 174.700 0.113 0.000 1.037 181 T CA 1.282 63.431 62.100 0.082 0.000 1.146 181 T CB -0.374 68.538 68.868 0.073 0.000 0.865 181 T HN 0.193 nan 8.240 nan 0.000 0.435 182 F N 2.159 122.117 119.950 0.014 0.000 2.065 182 F HA -0.170 4.321 4.527 -0.060 0.000 0.298 182 F C 2.292 178.106 175.800 0.024 0.000 1.112 182 F CA 1.702 59.711 58.000 0.015 0.000 1.212 182 F CB -0.496 38.512 39.000 0.013 0.000 0.975 182 F HN 0.210 nan 8.300 nan 0.000 0.476 183 E N -0.302 119.884 120.200 -0.023 0.000 2.085 183 E HA -0.211 4.103 4.350 -0.061 0.000 0.194 183 E C 2.345 178.879 176.600 -0.110 0.000 0.994 183 E CA 1.610 57.934 56.400 -0.127 0.000 0.801 183 E CB -0.363 29.354 29.700 0.028 0.000 0.743 183 E HN 0.378 nan 8.360 nan 0.000 0.453 184 S N 0.931 116.613 115.700 -0.030 0.000 2.370 184 S HA -0.138 4.295 4.470 -0.061 0.000 0.226 184 S C 2.011 176.622 174.600 0.018 0.000 1.033 184 S CA 0.851 59.055 58.200 0.007 0.000 1.011 184 S CB -0.171 63.042 63.200 0.022 0.000 0.852 184 S HN 0.200 nan 8.310 nan 0.000 0.457 185 L N 0.797 121.999 121.223 -0.034 0.000 2.093 185 L HA -0.050 4.254 4.340 -0.061 0.000 0.208 185 L C 2.316 179.159 176.870 -0.045 0.000 1.085 185 L CA 0.723 55.569 54.840 0.010 0.000 0.755 185 L CB -0.616 41.423 42.059 -0.034 0.000 0.904 185 L HN 0.202 nan 8.230 nan 0.000 0.435 186 V N -0.134 119.630 119.914 -0.250 0.000 2.307 186 V HA -0.276 3.807 4.120 -0.061 0.000 0.245 186 V C 2.141 178.166 176.094 -0.115 0.000 1.045 186 V CA 1.872 64.007 62.300 -0.277 0.000 1.024 186 V CB -0.491 31.052 31.823 -0.467 0.000 0.651 186 V HN 0.442 nan 8.190 nan 0.000 0.449 187 D N -0.359 120.008 120.400 -0.055 0.000 2.123 187 D HA -0.196 4.408 4.640 -0.061 0.000 0.196 187 D C 1.937 178.299 176.300 0.103 0.000 0.992 187 D CA 1.400 55.412 54.000 0.020 0.000 0.833 187 D CB -0.348 40.480 40.800 0.047 0.000 0.954 187 D HN 0.447 nan 8.370 nan 0.000 0.455 188 F N 2.197 122.142 119.950 -0.009 0.000 2.095 188 F HA -0.205 4.291 4.527 -0.052 0.000 0.298 188 F C 2.415 178.228 175.800 0.021 0.000 1.104 188 F CA 1.222 59.241 58.000 0.032 0.000 1.232 188 F CB -0.459 38.548 39.000 0.012 0.000 0.987 188 F HN -0.177 nan 8.300 nan 0.000 0.475 189 S N 0.489 116.099 115.700 -0.150 0.000 2.365 189 S HA -0.248 4.186 4.470 -0.061 0.000 0.225 189 S C 1.943 176.432 174.600 -0.185 0.000 1.039 189 S CA 1.799 59.851 58.200 -0.246 0.000 1.033 189 S CB -0.392 62.708 63.200 -0.166 0.000 0.887 189 S HN 0.428 nan 8.310 nan 0.000 0.447 190 K N 1.289 121.623 120.400 -0.111 0.000 2.097 190 K HA 0.069 4.352 4.320 -0.061 0.000 0.205 190 K C 2.409 178.984 176.600 -0.042 0.000 1.050 190 K CA 1.038 57.281 56.287 -0.074 0.000 0.938 190 K CB -0.319 32.144 32.500 -0.062 0.000 0.718 190 K HN 0.336 nan 8.250 nan 0.000 0.442 191 A N 1.379 124.192 122.820 -0.011 0.000 2.024 191 A HA -0.117 4.166 4.320 -0.061 0.000 0.220 191 A C 1.955 179.573 177.584 0.057 0.000 1.164 191 A CA 1.208 53.291 52.037 0.076 0.000 0.643 191 A CB -0.562 18.588 19.000 0.250 0.000 0.806 191 A HN 0.184 nan 8.150 nan 0.000 0.451 192 L N -1.354 119.798 121.223 -0.118 0.000 2.552 192 L HA 0.120 4.424 4.340 -0.061 0.000 0.227 192 L C 1.674 178.526 176.870 -0.031 0.000 1.146 192 L CA 0.554 55.316 54.840 -0.130 0.000 0.858 192 L CB -0.366 41.505 42.059 -0.312 0.000 0.969 192 L HN 0.594 nan 8.230 nan 0.000 0.451 193 G N -0.122 108.664 108.800 -0.023 0.000 2.137 193 G HA2 -0.209 3.715 3.960 -0.061 0.000 0.237 193 G HA3 -0.209 3.715 3.960 -0.061 0.000 0.237 193 G C 0.199 175.101 174.900 0.003 0.000 1.002 193 G CA -0.098 45.002 45.100 -0.000 0.000 0.702 193 G HN 0.145 nan 8.290 nan 0.000 0.515 194 K N -0.353 120.037 120.400 -0.018 0.000 2.168 194 K HA 0.557 4.840 4.320 -0.061 0.000 0.239 194 K C -0.349 176.263 176.600 0.019 0.000 0.999 194 K CA -0.885 55.406 56.287 0.007 0.000 0.900 194 K CB 1.050 33.542 32.500 -0.013 0.000 1.111 194 K HN 0.410 nan 8.250 nan 0.000 0.452 195 H N 2.303 121.331 119.070 -0.069 0.000 2.683 195 H HA 0.259 4.777 4.556 -0.062 0.000 0.270 195 H C -2.172 173.104 175.328 -0.087 0.000 1.201 195 H CA -1.915 54.091 56.048 -0.070 0.000 1.277 195 H CB 0.799 30.523 29.762 -0.064 0.000 1.400 195 H HN 0.175 nan 8.280 nan 0.000 0.504 196 P HA 0.024 nan 4.420 nan 0.000 0.276 196 P C -0.821 176.539 177.300 0.100 0.000 1.230 196 P CA -0.237 62.870 63.100 0.010 0.000 0.776 196 P CB 2.166 33.811 31.700 -0.091 0.000 0.888 197 V N 2.467 122.428 119.914 0.079 0.000 2.443 197 V HA 0.180 4.263 4.120 -0.061 0.000 0.293 197 V C 0.565 176.721 176.094 0.103 0.000 1.021 197 V CA -0.606 61.755 62.300 0.101 0.000 0.848 197 V CB 1.548 33.410 31.823 0.065 0.000 0.998 197 V HN 0.641 nan 8.190 nan 0.000 0.424 198 S N 4.215 120.011 115.700 0.160 0.000 2.510 198 S HA 0.315 4.749 4.470 -0.061 0.000 0.279 198 S C -0.139 174.529 174.600 0.114 0.000 1.284 198 S CA -0.177 58.149 58.200 0.210 0.000 1.059 198 S CB -0.224 63.156 63.200 0.300 0.000 0.901 198 S HN 0.837 nan 8.310 nan 0.000 0.491 199 C N 5.189 124.542 119.300 0.088 0.000 2.614 199 C HA 0.568 4.992 4.460 -0.061 0.000 0.320 199 C C 0.225 175.267 174.990 0.087 0.000 1.200 199 C CA -1.155 57.916 59.018 0.089 0.000 1.700 199 C CB 1.605 29.412 27.740 0.111 0.000 2.275 199 C HN 0.844 nan 8.230 nan 0.000 0.492 200 K N 0.753 121.222 120.400 0.114 0.000 2.138 200 K HA 0.184 4.468 4.320 -0.061 0.000 0.251 200 K C -0.346 176.379 176.600 0.208 0.000 1.015 200 K CA -0.200 56.152 56.287 0.109 0.000 0.917 200 K CB 0.439 32.987 32.500 0.081 0.000 1.021 200 K HN 0.613 nan 8.250 nan 0.000 0.485 201 D N 2.147 122.657 120.400 0.184 0.000 2.608 201 D HA 0.009 4.612 4.640 -0.061 0.000 0.224 201 D C -0.893 175.518 176.300 0.185 0.000 1.123 201 D CA -0.087 54.076 54.000 0.271 0.000 1.030 201 D CB -0.351 40.564 40.800 0.192 0.000 1.093 201 D HN 0.458 nan 8.370 nan 0.000 0.497 202 T N -0.050 114.613 114.554 0.182 0.000 2.885 202 T HA 0.563 4.876 4.350 -0.061 0.000 0.285 202 T C -2.669 171.948 174.700 -0.139 0.000 1.019 202 T CA -2.209 59.903 62.100 0.021 0.000 1.010 202 T CB 1.880 70.760 68.868 0.020 0.000 1.022 202 T HN 0.005 nan 8.240 nan 0.000 0.466 203 P HA 0.128 nan 4.420 nan 0.000 0.255 203 P C 1.118 178.221 177.300 -0.328 0.000 1.161 203 P CA 1.190 64.113 63.100 -0.295 0.000 0.768 203 P CB -0.204 31.230 31.700 -0.443 0.000 0.746 204 G N 2.967 111.577 108.800 -0.318 0.000 2.179 204 G HA2 -0.343 3.581 3.960 -0.061 0.000 0.260 204 G HA3 -0.343 3.581 3.960 -0.061 0.000 0.260 204 G C 0.421 175.259 174.900 -0.103 0.000 0.977 204 G CA 0.132 45.191 45.100 -0.069 0.000 0.641 204 G HN 0.382 nan 8.290 nan 0.000 0.533 205 F N -1.685 118.351 119.950 0.143 0.000 2.958 205 F HA -0.355 4.135 4.527 -0.061 0.000 0.240 205 F C 2.301 178.182 175.800 0.135 0.000 1.487 205 F CA 1.845 59.926 58.000 0.135 0.000 1.873 205 F CB -1.673 37.436 39.000 0.182 0.000 0.531 205 F HN 0.185 nan 8.300 nan 0.000 0.277 206 I N -1.400 119.415 120.570 0.408 0.000 2.834 206 I HA -0.073 4.060 4.170 -0.061 0.000 0.239 206 I C 1.984 178.246 176.117 0.241 0.000 1.073 206 I CA 0.823 62.269 61.300 0.243 0.000 1.459 206 I CB -0.546 37.558 38.000 0.174 0.000 1.288 206 I HN 0.301 nan 8.210 nan 0.000 0.455 207 V N 1.828 121.927 119.914 0.308 0.000 2.231 207 V HA -0.319 3.764 4.120 -0.061 0.000 0.248 207 V C 2.178 178.472 176.094 0.335 0.000 1.054 207 V CA 2.219 64.697 62.300 0.296 0.000 1.015 207 V CB -1.013 31.050 31.823 0.401 0.000 0.638 207 V HN 0.439 nan 8.190 nan 0.000 0.444 208 N N 0.076 119.037 118.700 0.435 0.000 2.120 208 N HA -0.193 4.511 4.740 -0.061 0.000 0.188 208 N C 1.945 177.689 175.510 0.390 0.000 1.024 208 N CA 1.488 54.775 53.050 0.396 0.000 0.852 208 N CB -0.602 38.125 38.487 0.401 0.000 1.003 208 N HN 0.354 nan 8.380 nan 0.000 0.424 209 R N 1.025 121.699 120.500 0.289 0.000 2.170 209 R HA 0.017 4.320 4.340 -0.061 0.000 0.242 209 R C 1.699 178.081 176.300 0.138 0.000 1.145 209 R CA 1.101 57.276 56.100 0.125 0.000 0.984 209 R CB -0.308 29.995 30.300 0.007 0.000 0.869 209 R HN 0.302 nan 8.270 nan 0.000 0.455 210 L N -1.326 119.997 121.223 0.167 0.000 2.425 210 L HA 0.138 4.442 4.340 -0.061 0.000 0.215 210 L C 1.783 178.766 176.870 0.188 0.000 1.065 210 L CA -0.039 54.885 54.840 0.138 0.000 0.842 210 L CB -0.260 41.851 42.059 0.087 0.000 1.033 210 L HN 0.152 nan 8.230 nan 0.000 0.474 211 L N -0.290 121.068 121.223 0.224 0.000 2.049 211 L HA -0.028 4.276 4.340 -0.061 0.000 0.203 211 L C 2.334 179.388 176.870 0.307 0.000 1.074 211 L CA 1.539 56.542 54.840 0.271 0.000 0.749 211 L CB -0.253 41.947 42.059 0.235 0.000 0.907 211 L HN -0.116 nan 8.230 nan 0.000 0.439 212 V N 0.704 120.785 119.914 0.278 0.000 2.287 212 V HA -0.200 3.883 4.120 -0.061 0.000 0.248 212 V C -0.136 176.091 176.094 0.221 0.000 1.053 212 V CA 2.336 64.772 62.300 0.226 0.000 1.027 212 V CB -1.917 30.053 31.823 0.245 0.000 0.646 212 V HN 0.355 nan 8.190 nan 0.000 0.447 213 P HA -0.182 nan 4.420 nan 0.000 0.218 213 P C 1.577 178.976 177.300 0.165 0.000 1.149 213 P CA 1.355 64.592 63.100 0.228 0.000 0.817 213 P CB -0.125 31.703 31.700 0.213 0.000 0.785 214 Y N 0.403 120.753 120.300 0.084 0.000 2.200 214 Y HA -0.118 4.395 4.550 -0.062 0.000 0.290 214 Y C 1.824 177.730 175.900 0.009 0.000 1.137 214 Y CA 1.315 59.447 58.100 0.053 0.000 1.163 214 Y CB -1.215 37.287 38.460 0.070 0.000 0.988 214 Y HN -0.199 nan 8.280 nan 0.000 0.518 215 L N -0.435 120.544 121.223 -0.406 0.000 2.141 215 L HA -0.212 4.092 4.340 -0.061 0.000 0.209 215 L C 2.365 179.019 176.870 -0.360 0.000 1.094 215 L CA 0.946 55.454 54.840 -0.554 0.000 0.763 215 L CB -0.532 41.366 42.059 -0.269 0.000 0.908 215 L HN 0.297 nan 8.230 nan 0.000 0.437 216 M N -0.839 118.672 119.600 -0.148 0.000 2.200 216 M HA -0.120 4.324 4.480 -0.061 0.000 0.265 216 M C 2.187 178.446 176.300 -0.068 0.000 1.066 216 M CA 1.391 56.654 55.300 -0.063 0.000 1.127 216 M CB -0.905 31.715 32.600 0.033 0.000 1.379 216 M HN 0.166 nan 8.290 nan 0.000 0.420 217 E N 0.376 120.533 120.200 -0.072 0.000 2.153 217 E HA -0.064 4.250 4.350 -0.061 0.000 0.194 217 E C 2.096 178.651 176.600 -0.076 0.000 0.988 217 E CA 1.284 57.665 56.400 -0.032 0.000 0.811 217 E CB -0.200 29.516 29.700 0.026 0.000 0.746 217 E HN 0.456 nan 8.360 nan 0.000 0.466 218 A N 1.290 123.963 122.820 -0.245 0.000 1.877 218 A HA -0.159 4.124 4.320 -0.061 0.000 0.216 218 A C 2.319 179.827 177.584 -0.127 0.000 1.186 218 A CA 1.195 53.051 52.037 -0.302 0.000 0.620 218 A CB -0.671 17.894 19.000 -0.726 0.000 0.822 218 A HN 0.181 nan 8.150 nan 0.000 0.443 219 I N -0.943 119.522 120.570 -0.176 0.000 2.226 219 I HA -0.285 3.849 4.170 -0.061 0.000 0.245 219 I C 2.751 178.997 176.117 0.216 0.000 1.100 219 I CA 1.558 62.935 61.300 0.129 0.000 1.374 219 I CB -0.383 37.682 38.000 0.109 0.000 1.057 219 I HN 0.279 nan 8.210 nan 0.000 0.413 220 R N 0.345 120.907 120.500 0.103 0.000 2.096 220 R HA -0.166 4.137 4.340 -0.061 0.000 0.235 220 R C 2.283 178.643 176.300 0.100 0.000 1.127 220 R CA 1.145 57.299 56.100 0.090 0.000 0.968 220 R CB -0.443 29.888 30.300 0.051 0.000 0.861 220 R HN 0.250 nan 8.270 nan 0.000 0.440 221 L N -0.207 121.086 121.223 0.117 0.000 2.046 221 L HA -0.204 4.099 4.340 -0.061 0.000 0.208 221 L C 2.140 179.110 176.870 0.168 0.000 1.077 221 L CA 1.632 56.545 54.840 0.121 0.000 0.747 221 L CB -0.494 41.639 42.059 0.123 0.000 0.896 221 L HN 0.126 nan 8.230 nan 0.000 0.432 222 Y N 0.753 121.116 120.300 0.105 0.000 2.145 222 Y HA -0.222 4.291 4.550 -0.061 0.000 0.286 222 Y C 2.357 178.278 175.900 0.035 0.000 1.145 222 Y CA 2.121 60.258 58.100 0.060 0.000 1.148 222 Y CB -0.332 38.162 38.460 0.057 0.000 0.981 222 Y HN 0.379 nan 8.280 nan 0.000 0.507 223 E N -0.227 119.967 120.200 -0.010 0.000 2.153 223 E HA -0.235 4.079 4.350 -0.061 0.000 0.194 223 E C 2.254 178.792 176.600 -0.103 0.000 0.988 223 E CA 0.997 57.329 56.400 -0.113 0.000 0.811 223 E CB -0.227 29.486 29.700 0.022 0.000 0.746 223 E HN 0.371 nan 8.360 nan 0.000 0.466 224 R N -0.119 120.358 120.500 -0.038 0.000 2.237 224 R HA -0.083 4.220 4.340 -0.061 0.000 0.219 224 R C 1.060 177.329 176.300 -0.051 0.000 1.080 224 R CA 0.915 56.999 56.100 -0.026 0.000 0.995 224 R CB -0.058 30.247 30.300 0.008 0.000 0.875 224 R HN 0.298 nan 8.270 nan 0.000 0.462 225 G N -0.010 108.734 108.800 -0.094 0.000 2.137 225 G HA2 -0.226 3.697 3.960 -0.061 0.000 0.237 225 G HA3 -0.226 3.697 3.960 -0.061 0.000 0.237 225 G C 0.091 174.971 174.900 -0.033 0.000 1.002 225 G CA 0.413 45.453 45.100 -0.100 0.000 0.702 225 G HN 0.390 nan 8.290 nan 0.000 0.515 226 D N 0.051 120.453 120.400 0.004 0.000 2.305 226 D HA 0.467 5.071 4.640 -0.061 0.000 0.206 226 D C 1.374 177.704 176.300 0.050 0.000 0.974 226 D CA 1.578 55.594 54.000 0.028 0.000 0.871 226 D CB 0.466 41.289 40.800 0.037 0.000 0.947 226 D HN 1.209 nan 8.370 nan 0.000 0.516 227 A N -0.167 122.703 122.820 0.085 0.000 2.608 227 A HA 0.516 4.800 4.320 -0.061 0.000 0.292 227 A C -0.481 177.217 177.584 0.189 0.000 1.066 227 A CA -0.587 51.515 52.037 0.109 0.000 0.676 227 A CB 0.973 20.036 19.000 0.104 0.000 1.277 227 A HN -0.008 nan 8.150 nan 0.000 0.413 228 S N 0.336 116.120 115.700 0.139 0.000 2.632 228 S HA 0.380 4.814 4.470 -0.061 0.000 0.271 228 S C 0.722 175.282 174.600 -0.067 0.000 1.260 228 S CA -0.011 58.267 58.200 0.129 0.000 1.010 228 S CB 1.023 64.265 63.200 0.070 0.000 0.965 228 S HN 0.698 nan 8.310 nan 0.000 0.534 229 K N 0.851 120.961 120.400 -0.483 0.000 2.057 229 K HA -0.140 4.144 4.320 -0.061 0.000 0.207 229 K C 1.924 178.448 176.600 -0.127 0.000 1.049 229 K CA 1.825 57.634 56.287 -0.796 0.000 0.931 229 K CB -0.290 31.286 32.500 -1.540 0.000 0.714 229 K HN 0.636 nan 8.250 nan 0.000 0.440 230 E N 1.128 121.313 120.200 -0.026 0.000 2.058 230 E HA -0.184 4.129 4.350 -0.061 0.000 0.194 230 E C 1.694 178.326 176.600 0.054 0.000 0.997 230 E CA 1.473 57.908 56.400 0.059 0.000 0.801 230 E CB -0.176 29.544 29.700 0.035 0.000 0.746 230 E HN 0.225 nan 8.360 nan 0.000 0.450 231 D N -0.131 120.295 120.400 0.044 0.000 2.144 231 D HA -0.082 4.521 4.640 -0.061 0.000 0.200 231 D C 1.998 178.344 176.300 0.075 0.000 0.978 231 D CA 0.709 54.740 54.000 0.051 0.000 0.833 231 D CB -0.137 40.692 40.800 0.047 0.000 0.961 231 D HN 0.195 nan 8.370 nan 0.000 0.470 232 I N 1.119 121.755 120.570 0.111 0.000 2.226 232 I HA -0.236 3.898 4.170 -0.061 0.000 0.245 232 I C 1.876 178.085 176.117 0.154 0.000 1.100 232 I CA 1.019 62.411 61.300 0.153 0.000 1.374 232 I CB -0.099 38.060 38.000 0.266 0.000 1.057 232 I HN -0.141 nan 8.210 nan 0.000 0.413 233 D N 0.415 120.929 120.400 0.191 0.000 2.097 233 D HA -0.141 4.462 4.640 -0.061 0.000 0.195 233 D C 2.249 178.609 176.300 0.100 0.000 0.989 233 D CA 1.561 55.666 54.000 0.174 0.000 0.827 233 D CB -0.419 40.504 40.800 0.205 0.000 0.966 233 D HN 0.225 nan 8.370 nan 0.000 0.456 234 T N 0.693 115.290 114.554 0.071 0.000 2.684 234 T HA -0.142 4.172 4.350 -0.061 0.000 0.267 234 T C 1.967 176.683 174.700 0.026 0.000 1.036 234 T CA 1.621 63.744 62.100 0.038 0.000 1.148 234 T CB -0.286 68.597 68.868 0.026 0.000 0.863 234 T HN 0.197 nan 8.240 nan 0.000 0.436 235 A N 1.601 124.440 122.820 0.031 0.000 1.902 235 A HA -0.063 4.220 4.320 -0.061 0.000 0.217 235 A C 2.267 179.833 177.584 -0.030 0.000 1.181 235 A CA 1.391 53.432 52.037 0.007 0.000 0.623 235 A CB -0.523 18.489 19.000 0.020 0.000 0.818 235 A HN 0.301 nan 8.150 nan 0.000 0.443 236 M N -0.099 119.493 119.600 -0.013 0.000 2.229 236 M HA -0.070 4.374 4.480 -0.061 0.000 0.264 236 M C 1.855 178.072 176.300 -0.137 0.000 1.063 236 M CA 1.429 56.665 55.300 -0.107 0.000 1.114 236 M CB -1.119 31.506 32.600 0.041 0.000 1.387 236 M HN 0.416 nan 8.290 nan 0.000 0.420 237 K N -0.028 120.368 120.400 -0.007 0.000 2.044 237 K HA 0.033 4.316 4.320 -0.061 0.000 0.204 237 K C 2.001 178.593 176.600 -0.014 0.000 1.049 237 K CA 0.934 57.234 56.287 0.023 0.000 0.945 237 K CB -0.100 32.429 32.500 0.049 0.000 0.724 237 K HN 0.287 nan 8.250 nan 0.000 0.440 238 L N -0.272 120.939 121.223 -0.020 0.000 2.341 238 L HA 0.038 4.341 4.340 -0.061 0.000 0.214 238 L C 2.232 179.077 176.870 -0.042 0.000 1.115 238 L CA 0.751 55.578 54.840 -0.022 0.000 0.820 238 L CB -0.222 41.830 42.059 -0.011 0.000 0.944 238 L HN 0.303 nan 8.230 nan 0.000 0.452 239 G N -0.661 108.097 108.800 -0.071 0.000 2.608 239 G HA2 0.127 4.050 3.960 -0.061 0.000 0.210 239 G HA3 0.127 4.050 3.960 -0.061 0.000 0.210 239 G C 1.317 176.138 174.900 -0.132 0.000 1.139 239 G CA 0.708 45.756 45.100 -0.086 0.000 0.812 239 G HN 0.346 nan 8.290 nan 0.000 0.529 240 A N -0.470 122.213 122.820 -0.229 0.000 2.431 240 A HA 0.526 4.809 4.320 -0.061 0.000 0.239 240 A C 1.734 179.205 177.584 -0.189 0.000 1.230 240 A CA 1.063 52.904 52.037 -0.328 0.000 0.928 240 A CB -0.147 18.398 19.000 -0.759 0.000 1.006 240 A HN 1.471 nan 8.150 nan 0.000 0.520 241 G N -0.839 107.912 108.800 -0.081 0.000 2.179 241 G HA2 -0.296 3.628 3.960 -0.061 0.000 0.257 241 G HA3 -0.296 3.628 3.960 -0.061 0.000 0.257 241 G C -0.068 174.942 174.900 0.184 0.000 1.010 241 G CA 0.434 45.558 45.100 0.040 0.000 0.736 241 G HN 0.360 nan 8.290 nan 0.000 0.513 242 Y N -0.454 119.837 120.300 -0.016 0.000 2.397 242 Y HA 0.307 4.821 4.550 -0.059 0.000 0.335 242 Y C -0.431 175.463 175.900 -0.010 0.000 1.213 242 Y CA -1.874 56.217 58.100 -0.014 0.000 1.391 242 Y CB 0.359 38.821 38.460 0.003 0.000 1.293 242 Y HN -0.016 nan 8.280 nan 0.000 0.557 243 P HA -0.061 nan 4.420 nan 0.000 0.217 243 P C -0.250 177.073 177.300 0.039 0.000 1.150 243 P CA 1.700 64.822 63.100 0.037 0.000 0.832 243 P CB 0.394 32.077 31.700 -0.027 0.000 0.787 244 M N -1.675 117.965 119.600 0.068 0.000 2.501 244 M HA 0.465 4.909 4.480 -0.061 0.000 0.293 244 M C 0.338 176.737 176.300 0.165 0.000 1.192 244 M CA -0.913 54.432 55.300 0.075 0.000 0.886 244 M CB 2.489 35.093 32.600 0.007 0.000 1.710 244 M HN -0.235 nan 8.290 nan 0.000 0.457 245 G N 1.305 110.201 108.800 0.161 0.000 2.606 245 G HA2 0.329 4.252 3.960 -0.061 0.000 0.252 245 G HA3 0.329 4.252 3.960 -0.061 0.000 0.252 245 G C -1.773 173.222 174.900 0.159 0.000 1.206 245 G CA -1.078 44.139 45.100 0.194 0.000 0.861 245 G HN 0.489 nan 8.290 nan 0.000 0.561 246 P HA -0.144 nan 4.420 nan 0.000 0.216 246 P C 1.318 178.420 177.300 -0.331 0.000 1.150 246 P CA 1.252 64.222 63.100 -0.217 0.000 0.837 246 P CB 0.074 31.422 31.700 -0.587 0.000 0.786 247 F N 0.853 120.759 119.950 -0.072 0.000 2.234 247 F HA -0.024 4.466 4.527 -0.061 0.000 0.296 247 F C 2.501 178.423 175.800 0.204 0.000 1.089 247 F CA 1.086 59.005 58.000 -0.135 0.000 1.343 247 F CB -0.993 37.804 39.000 -0.338 0.000 1.040 247 F HN -0.052 nan 8.300 nan 0.000 0.498 248 E N 0.050 120.515 120.200 0.442 0.000 2.047 248 E HA -0.211 4.102 4.350 -0.061 0.000 0.191 248 E C 2.090 178.871 176.600 0.302 0.000 0.987 248 E CA 1.174 57.819 56.400 0.409 0.000 0.799 248 E CB -0.452 29.392 29.700 0.239 0.000 0.752 248 E HN 0.233 nan 8.360 nan 0.000 0.449 249 L N 1.124 122.461 121.223 0.189 0.000 2.083 249 L HA -0.133 4.171 4.340 -0.061 0.000 0.209 249 L C 2.040 179.029 176.870 0.197 0.000 1.083 249 L CA 1.414 56.351 54.840 0.161 0.000 0.752 249 L CB -0.324 41.796 42.059 0.101 0.000 0.899 249 L HN 0.104 nan 8.230 nan 0.000 0.433 250 L N -0.677 120.636 121.223 0.151 0.000 2.012 250 L HA -0.244 4.060 4.340 -0.061 0.000 0.210 250 L C 2.236 179.245 176.870 0.232 0.000 1.073 250 L CA 1.582 56.519 54.840 0.162 0.000 0.748 250 L CB -0.750 41.409 42.059 0.166 0.000 0.891 250 L HN 0.243 nan 8.230 nan 0.000 0.431 251 D N -1.372 119.228 120.400 0.332 0.000 2.144 251 D HA -0.230 4.373 4.640 -0.061 0.000 0.199 251 D C 1.882 178.280 176.300 0.163 0.000 0.984 251 D CA 1.124 55.303 54.000 0.298 0.000 0.834 251 D CB -0.133 40.958 40.800 0.485 0.000 0.955 251 D HN 0.290 nan 8.370 nan 0.000 0.465 252 Y N 0.888 121.227 120.300 0.066 0.000 2.163 252 Y HA -0.182 4.333 4.550 -0.059 0.000 0.288 252 Y C 2.254 178.155 175.900 0.003 0.000 1.136 252 Y CA 1.118 59.221 58.100 0.005 0.000 1.147 252 Y CB -0.311 38.172 38.460 0.038 0.000 0.987 252 Y HN -0.199 nan 8.280 nan 0.000 0.509 253 V N -0.509 119.504 119.914 0.165 0.000 2.358 253 V HA 0.043 4.127 4.120 -0.061 0.000 0.246 253 V C 0.805 176.879 176.094 -0.033 0.000 1.047 253 V CA 1.579 63.915 62.300 0.059 0.000 1.035 253 V CB -1.051 30.830 31.823 0.098 0.000 0.658 253 V HN 0.672 nan 8.190 nan 0.000 0.452 254 G N -1.133 107.657 108.800 -0.016 0.000 3.400 254 G HA2 -0.085 3.838 3.960 -0.061 0.000 0.679 254 G HA3 -0.085 3.838 3.960 -0.061 0.000 0.679 254 G C -0.128 174.700 174.900 -0.120 0.000 1.239 254 G CA -0.270 44.787 45.100 -0.072 0.000 1.049 254 G HN 0.112 nan 8.290 nan 0.000 0.539 255 L N 1.332 122.509 121.223 -0.077 0.000 2.131 255 L HA -0.053 4.250 4.340 -0.061 0.000 0.210 255 L C 2.835 179.486 176.870 -0.366 0.000 1.092 255 L CA 1.898 56.667 54.840 -0.118 0.000 0.759 255 L CB -0.381 41.656 42.059 -0.037 0.000 0.903 255 L HN 0.816 nan 8.230 nan 0.000 0.435 256 D N -1.023 118.983 120.400 -0.657 0.000 2.097 256 D HA -0.171 4.432 4.640 -0.061 0.000 0.197 256 D C 1.865 177.275 176.300 -1.484 0.000 0.984 256 D CA 1.748 54.998 54.000 -1.251 0.000 0.826 256 D CB -0.684 39.085 40.800 -1.718 0.000 0.973 256 D HN 0.140 nan 8.370 nan 0.000 0.460 257 T N 0.523 114.598 114.554 -0.798 0.000 2.746 257 T HA -0.113 4.201 4.350 -0.061 0.000 0.267 257 T C 2.033 176.525 174.700 -0.347 0.000 1.039 257 T CA 2.219 64.057 62.100 -0.437 0.000 1.142 257 T CB -0.572 68.180 68.868 -0.193 0.000 0.866 257 T HN 0.283 nan 8.240 nan 0.000 0.444 258 T N 1.777 116.150 114.554 -0.301 0.000 2.652 258 T HA -0.115 4.199 4.350 -0.061 0.000 0.267 258 T C 1.961 176.521 174.700 -0.233 0.000 1.039 258 T CA 1.411 63.386 62.100 -0.207 0.000 1.153 258 T CB -0.221 68.578 68.868 -0.116 0.000 0.863 258 T HN 0.424 nan 8.240 nan 0.000 0.428 259 K N 0.144 120.363 120.400 -0.302 0.000 2.032 259 K HA -0.139 4.145 4.320 -0.061 0.000 0.209 259 K C 1.959 178.500 176.600 -0.099 0.000 1.048 259 K CA 1.474 57.633 56.287 -0.213 0.000 0.927 259 K CB -0.294 32.054 32.500 -0.253 0.000 0.712 259 K HN 0.214 nan 8.250 nan 0.000 0.441 260 F N 1.503 121.358 119.950 -0.159 0.000 2.126 260 F HA -0.143 4.346 4.527 -0.063 0.000 0.299 260 F C 2.198 177.852 175.800 -0.243 0.000 1.096 260 F CA 0.683 58.582 58.000 -0.168 0.000 1.255 260 F CB -0.818 38.083 39.000 -0.165 0.000 0.997 260 F HN 0.016 nan 8.300 nan 0.000 0.479 261 I N -0.469 120.009 120.570 -0.154 0.000 2.127 261 I HA -0.288 3.845 4.170 -0.061 0.000 0.241 261 I C 2.318 178.041 176.117 -0.657 0.000 1.075 261 I CA 1.254 62.259 61.300 -0.492 0.000 1.334 261 I CB -0.648 37.013 38.000 -0.564 0.000 1.040 261 I HN -0.087 nan 8.210 nan 0.000 0.405 262 V N 0.559 120.244 119.914 -0.382 0.000 2.343 262 V HA -0.284 3.800 4.120 -0.061 0.000 0.247 262 V C 2.065 178.140 176.094 -0.032 0.000 1.051 262 V CA 1.880 64.074 62.300 -0.177 0.000 1.036 262 V CB -0.735 31.070 31.823 -0.030 0.000 0.654 262 V HN 0.397 nan 8.190 nan 0.000 0.451 263 D N 0.849 121.244 120.400 -0.009 0.000 2.123 263 D HA -0.126 4.477 4.640 -0.061 0.000 0.196 263 D C 2.239 178.584 176.300 0.075 0.000 0.992 263 D CA 1.718 55.772 54.000 0.090 0.000 0.833 263 D CB -0.621 40.237 40.800 0.096 0.000 0.954 263 D HN 0.466 nan 8.370 nan 0.000 0.455 264 G N 0.205 108.981 108.800 -0.039 0.000 2.446 264 G HA2 -0.245 3.679 3.960 -0.061 0.000 0.217 264 G HA3 -0.245 3.679 3.960 -0.061 0.000 0.217 264 G C 1.297 176.244 174.900 0.077 0.000 1.168 264 G CA 0.510 45.591 45.100 -0.031 0.000 0.771 264 G HN 0.219 nan 8.290 nan 0.000 0.551 265 W N 0.188 121.402 121.300 -0.143 0.000 2.402 265 W HA 0.062 4.686 4.660 -0.061 0.000 0.286 265 W C 2.237 178.637 176.519 -0.198 0.000 1.221 265 W CA 0.650 57.784 57.345 -0.352 0.000 1.257 265 W CB -1.247 27.709 29.460 -0.839 0.000 1.120 265 W HN 0.422 nan 8.180 nan 0.000 0.551 266 H N 0.497 119.631 119.070 0.106 0.000 2.321 266 H HA -0.158 4.361 4.556 -0.061 0.000 0.300 266 H C 2.084 177.482 175.328 0.116 0.000 1.087 266 H CA 2.446 58.593 56.048 0.166 0.000 1.319 266 H CB -0.367 29.481 29.762 0.143 0.000 1.379 266 H HN 0.217 nan 8.280 nan 0.000 0.501 267 E N -0.551 119.653 120.200 0.007 0.000 2.077 267 E HA -0.180 4.134 4.350 -0.061 0.000 0.193 267 E C 1.844 178.419 176.600 -0.041 0.000 0.989 267 E CA 1.366 57.723 56.400 -0.071 0.000 0.800 267 E CB 0.053 29.749 29.700 -0.006 0.000 0.746 267 E HN 0.397 nan 8.360 nan 0.000 0.452 268 M N 0.488 120.100 119.600 0.021 0.000 2.229 268 M HA -0.070 4.373 4.480 -0.061 0.000 0.264 268 M C 0.588 176.904 176.300 0.027 0.000 1.063 268 M CA 1.152 56.468 55.300 0.027 0.000 1.114 268 M CB -0.553 32.076 32.600 0.048 0.000 1.387 268 M HN 0.001 nan 8.290 nan 0.000 0.420 269 D N -0.371 120.068 120.400 0.064 0.000 2.621 269 D HA 0.480 5.084 4.640 -0.061 0.000 0.274 269 D C 0.686 177.048 176.300 0.103 0.000 1.215 269 D CA 0.114 54.169 54.000 0.092 0.000 0.810 269 D CB 0.508 41.402 40.800 0.156 0.000 1.248 269 D HN 0.052 nan 8.370 nan 0.000 0.517 270 A N 1.843 124.637 122.820 -0.042 0.000 1.940 270 A HA -0.179 4.104 4.320 -0.061 0.000 0.219 270 A C 1.693 179.316 177.584 0.065 0.000 1.176 270 A CA 1.245 53.192 52.037 -0.151 0.000 0.631 270 A CB -0.208 18.659 19.000 -0.221 0.000 0.814 270 A HN 0.545 nan 8.150 nan 0.000 0.446 271 E N -0.100 120.134 120.200 0.056 0.000 2.482 271 E HA -0.059 4.254 4.350 -0.061 0.000 0.196 271 E C 0.128 176.772 176.600 0.073 0.000 1.047 271 E CA -0.278 56.161 56.400 0.065 0.000 0.869 271 E CB -0.099 29.623 29.700 0.036 0.000 0.836 271 E HN 0.459 nan 8.360 nan 0.000 0.520 272 N N 1.906 120.664 118.700 0.098 0.000 2.411 272 N HA 0.010 4.713 4.740 -0.061 0.000 0.259 272 N C -1.604 173.928 175.510 0.037 0.000 1.103 272 N CA -1.680 51.391 53.050 0.034 0.000 0.954 272 N CB 1.170 39.658 38.487 0.001 0.000 1.085 272 N HN -0.087 nan 8.380 nan 0.000 0.485 273 P HA -0.067 nan 4.420 nan 0.000 0.226 273 P C 1.311 178.593 177.300 -0.030 0.000 1.153 273 P CA 0.724 63.829 63.100 0.008 0.000 0.777 273 P CB 0.459 32.161 31.700 0.003 0.000 0.794 274 L N -0.782 120.362 121.223 -0.131 0.000 2.275 274 L HA -0.072 4.232 4.340 -0.061 0.000 0.215 274 L C 1.980 178.801 176.870 -0.083 0.000 1.119 274 L CA 1.040 55.784 54.840 -0.160 0.000 0.790 274 L CB -1.031 40.861 42.059 -0.278 0.000 0.919 274 L HN 0.112 nan 8.230 nan 0.000 0.443 275 H N -0.848 118.307 119.070 0.142 0.000 2.520 275 H HA 0.192 4.712 4.556 -0.060 0.000 0.284 275 H C 0.363 175.706 175.328 0.025 0.000 1.037 275 H CA -0.232 55.926 56.048 0.185 0.000 1.168 275 H CB 0.100 30.052 29.762 0.316 0.000 1.497 275 H HN 0.239 nan 8.280 nan 0.000 0.547 276 Q N 3.085 122.909 119.800 0.039 0.000 2.244 276 Q HA 0.069 4.372 4.340 -0.061 0.000 0.278 276 Q C -1.968 173.957 176.000 -0.126 0.000 1.093 276 Q CA -1.180 54.541 55.803 -0.138 0.000 0.916 276 Q CB 0.714 29.426 28.738 -0.044 0.000 1.159 276 Q HN 0.332 nan 8.270 nan 0.000 0.384 277 P HA -0.012 nan 4.420 nan 0.000 0.271 277 P C -0.357 176.922 177.300 -0.034 0.000 1.233 277 P CA -0.159 62.882 63.100 -0.099 0.000 0.789 277 P CB 0.810 32.445 31.700 -0.109 0.000 0.951 278 S N 1.070 116.777 115.700 0.012 0.000 2.451 278 S HA 0.421 4.854 4.470 -0.061 0.000 0.301 278 S C -1.814 172.816 174.600 0.051 0.000 1.116 278 S CA -1.871 56.359 58.200 0.049 0.000 1.093 278 S CB 0.795 64.056 63.200 0.101 0.000 1.017 278 S HN 0.140 nan 8.310 nan 0.000 0.482 279 P HA -0.024 nan 4.420 nan 0.000 0.216 279 P C 1.400 178.731 177.300 0.053 0.000 1.153 279 P CA 0.955 64.080 63.100 0.042 0.000 0.844 279 P CB 0.087 31.807 31.700 0.034 0.000 0.787 280 S N -0.301 115.456 115.700 0.096 0.000 2.359 280 S HA -0.157 4.277 4.470 -0.061 0.000 0.224 280 S C 1.799 176.435 174.600 0.060 0.000 1.035 280 S CA 1.106 59.381 58.200 0.125 0.000 1.018 280 S CB -1.238 62.136 63.200 0.291 0.000 0.876 280 S HN 0.051 nan 8.310 nan 0.000 0.448 281 L N 2.765 124.052 121.223 0.108 0.000 2.017 281 L HA -0.068 4.235 4.340 -0.061 0.000 0.208 281 L C 1.721 178.577 176.870 -0.024 0.000 1.073 281 L CA 1.722 56.581 54.840 0.032 0.000 0.745 281 L CB -0.947 41.170 42.059 0.097 0.000 0.894 281 L HN 0.135 nan 8.230 nan 0.000 0.432 282 N N 0.005 118.710 118.700 0.008 0.000 2.149 282 N HA -0.238 4.465 4.740 -0.061 0.000 0.188 282 N C 1.816 177.330 175.510 0.007 0.000 1.019 282 N CA 1.485 54.541 53.050 0.011 0.000 0.857 282 N CB -0.303 38.199 38.487 0.025 0.000 0.997 282 N HN 0.449 nan 8.380 nan 0.000 0.426 283 K N 0.967 121.364 120.400 -0.004 0.000 2.026 283 K HA -0.024 4.259 4.320 -0.061 0.000 0.208 283 K C 2.021 178.598 176.600 -0.038 0.000 1.048 283 K CA 0.792 57.071 56.287 -0.013 0.000 0.929 283 K CB -0.133 32.360 32.500 -0.012 0.000 0.713 283 K HN 0.073 nan 8.250 nan 0.000 0.439 284 L N 0.569 121.739 121.223 -0.087 0.000 2.046 284 L HA -0.179 4.125 4.340 -0.061 0.000 0.208 284 L C 2.380 179.230 176.870 -0.033 0.000 1.077 284 L CA 0.833 55.599 54.840 -0.124 0.000 0.747 284 L CB -0.301 41.584 42.059 -0.290 0.000 0.896 284 L HN 0.062 nan 8.230 nan 0.000 0.432 285 V N -0.081 119.850 119.914 0.028 0.000 2.427 285 V HA -0.244 3.840 4.120 -0.061 0.000 0.248 285 V C 2.691 178.893 176.094 0.180 0.000 1.051 285 V CA 1.656 64.071 62.300 0.192 0.000 1.048 285 V CB -0.693 31.179 31.823 0.082 0.000 0.666 285 V HN 0.474 nan 8.190 nan 0.000 0.456 286 A N -0.189 122.678 122.820 0.078 0.000 2.019 286 A HA -0.188 4.096 4.320 -0.061 0.000 0.219 286 A C 1.857 179.449 177.584 0.013 0.000 1.164 286 A CA 1.467 53.539 52.037 0.058 0.000 0.644 286 A CB -0.337 18.683 19.000 0.034 0.000 0.805 286 A HN 0.669 nan 8.150 nan 0.000 0.449 287 E N 0.246 120.430 120.200 -0.026 0.000 2.394 287 E HA 0.070 4.383 4.350 -0.061 0.000 0.191 287 E C -0.503 176.004 176.600 -0.155 0.000 1.044 287 E CA -0.358 55.999 56.400 -0.071 0.000 0.939 287 E CB -0.123 29.537 29.700 -0.067 0.000 1.089 287 E HN 0.477 nan 8.360 nan 0.000 0.456 288 N N 1.919 120.487 118.700 -0.221 0.000 2.721 288 N HA -0.189 4.515 4.740 -0.061 0.000 0.249 288 N C -0.876 174.202 175.510 -0.720 0.000 1.072 288 N CA 1.043 53.715 53.050 -0.630 0.000 0.710 288 N CB -0.845 37.364 38.487 -0.462 0.000 0.993 288 N HN 0.330 nan 8.380 nan 0.000 0.547 289 K N 0.430 120.589 120.400 -0.401 0.000 2.423 289 K HA 0.222 4.506 4.320 -0.061 0.000 0.234 289 K C 0.182 176.769 176.600 -0.022 0.000 1.051 289 K CA -0.439 55.718 56.287 -0.217 0.000 1.021 289 K CB 0.216 32.642 32.500 -0.124 0.000 1.474 289 K HN -0.043 nan 8.250 nan 0.000 0.474 290 F N 1.022 120.935 119.950 -0.061 0.000 2.797 290 F HA 0.166 4.656 4.527 -0.061 0.000 0.302 290 F C 1.518 177.286 175.800 -0.052 0.000 1.130 290 F CA -0.202 57.750 58.000 -0.080 0.000 1.387 290 F CB -0.415 38.536 39.000 -0.082 0.000 1.107 290 F HN 0.745 nan 8.300 nan 0.000 0.577 291 G N 0.412 109.306 108.800 0.157 0.000 2.501 291 G HA2 -0.231 3.692 3.960 -0.061 0.000 0.213 291 G HA3 -0.231 3.692 3.960 -0.061 0.000 0.213 291 G C 1.034 175.935 174.900 0.003 0.000 1.158 291 G CA -0.204 44.981 45.100 0.142 0.000 1.079 291 G HN 0.105 nan 8.290 nan 0.000 0.586 292 K N 0.812 121.077 120.400 -0.225 0.000 2.211 292 K HA -0.024 4.260 4.320 -0.061 0.000 0.203 292 K C 2.521 179.020 176.600 -0.169 0.000 1.050 292 K CA 1.536 57.581 56.287 -0.404 0.000 0.945 292 K CB -0.184 32.026 32.500 -0.482 0.000 0.732 292 K HN 0.469 nan 8.250 nan 0.000 0.451 293 K N 0.281 120.630 120.400 -0.085 0.000 2.044 293 K HA -0.145 4.138 4.320 -0.061 0.000 0.210 293 K C 2.148 178.750 176.600 0.004 0.000 1.049 293 K CA 2.083 58.356 56.287 -0.024 0.000 0.927 293 K CB -0.311 32.224 32.500 0.059 0.000 0.713 293 K HN 0.271 nan 8.250 nan 0.000 0.443 294 T N -3.428 111.137 114.554 0.018 0.000 3.086 294 T HA 0.278 4.591 4.350 -0.061 0.000 0.250 294 T C 1.347 176.043 174.700 -0.006 0.000 1.074 294 T CA 0.339 62.422 62.100 -0.029 0.000 0.988 294 T CB 0.725 69.505 68.868 -0.147 0.000 0.988 294 T HN 0.409 nan 8.240 nan 0.000 0.530 295 G N 0.539 109.361 108.800 0.037 0.000 2.213 295 G HA2 -0.201 3.723 3.960 -0.061 0.000 0.236 295 G HA3 -0.201 3.723 3.960 -0.061 0.000 0.236 295 G C -0.185 174.867 174.900 0.253 0.000 0.991 295 G CA 0.150 45.322 45.100 0.119 0.000 0.629 295 G HN 0.837 nan 8.290 nan 0.000 0.517 296 E N -0.839 119.481 120.200 0.201 0.000 2.354 296 E HA 0.550 4.864 4.350 -0.061 0.000 0.283 296 E C 0.343 177.042 176.600 0.166 0.000 0.938 296 E CA -0.030 56.507 56.400 0.227 0.000 0.777 296 E CB 1.070 30.818 29.700 0.081 0.000 1.222 296 E HN 0.630 nan 8.360 nan 0.000 0.423 297 G N 1.907 110.841 108.800 0.224 0.000 3.418 297 G HA2 0.153 4.076 3.960 -0.061 0.000 0.179 297 G HA3 0.153 4.076 3.960 -0.061 0.000 0.179 297 G C -0.022 174.856 174.900 -0.037 0.000 1.212 297 G CA -0.275 44.878 45.100 0.088 0.000 0.935 297 G HN 0.435 nan 8.290 nan 0.000 0.716 298 F N 0.234 120.193 119.950 0.015 0.000 2.234 298 F HA 0.267 4.757 4.527 -0.062 0.000 0.299 298 F C 0.661 176.226 175.800 -0.391 0.000 1.087 298 F CA 0.852 58.702 58.000 -0.249 0.000 1.340 298 F CB -0.076 38.685 39.000 -0.398 0.000 1.031 298 F HN 0.023 nan 8.300 nan 0.000 0.500 299 Y N -0.726 119.675 120.300 0.168 0.000 2.587 299 Y HA 0.462 4.975 4.550 -0.062 0.000 0.337 299 Y C 0.057 175.792 175.900 -0.275 0.000 1.065 299 Y CA -1.935 56.098 58.100 -0.111 0.000 1.126 299 Y CB 0.869 39.183 38.460 -0.243 0.000 1.279 299 Y HN -0.385 nan 8.280 nan 0.000 0.489 300 K N 1.083 121.365 120.400 -0.197 0.000 2.110 300 K HA 0.521 4.805 4.320 -0.061 0.000 0.263 300 K C -1.789 174.524 176.600 -0.478 0.000 0.975 300 K CA -0.705 55.469 56.287 -0.189 0.000 0.895 300 K CB 1.139 33.599 32.500 -0.066 0.000 1.060 300 K HN 0.513 nan 8.250 nan 0.000 0.448 301 Y N 0.694 121.037 120.300 0.073 0.000 2.442 301 Y HA 0.302 4.817 4.550 -0.058 0.000 0.344 301 Y C 0.300 176.221 175.900 0.036 0.000 0.976 301 Y CA -0.944 57.191 58.100 0.059 0.000 1.040 301 Y CB 1.696 40.199 38.460 0.070 0.000 1.228 301 Y HN 0.435 nan 8.280 nan 0.000 0.451 302 K N 0.000 120.491 120.400 0.152 0.000 2.780 302 K HA 0.000 4.283 4.320 -0.061 0.000 0.191 302 K CA 0.000 56.343 56.287 0.093 0.000 0.838 302 K CB 0.000 32.535 32.500 0.058 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543