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 1f0y_1_B DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTSSLQI 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 0.000 176.612 176.600 0.020 0.000 0.988 12 K CA 0.000 56.300 56.287 0.021 0.000 0.838 12 K CB 0.000 32.510 32.500 0.017 0.000 1.064 13 I N 0.475 121.063 120.570 0.031 0.000 2.474 13 I HA 0.514 4.683 4.170 -0.001 0.000 0.287 13 I C -0.207 175.939 176.117 0.047 0.000 1.048 13 I CA -0.520 60.803 61.300 0.037 0.000 1.383 13 I CB 0.770 38.819 38.000 0.082 0.000 1.412 13 I HN 0.274 nan 8.210 nan 0.000 0.531 14 I N 6.720 127.319 120.570 0.048 0.000 2.307 14 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 14 I C -0.060 176.112 176.117 0.092 0.000 1.021 14 I CA -0.871 60.472 61.300 0.071 0.000 1.224 14 I CB 1.519 39.555 38.000 0.061 0.000 1.376 14 I HN 0.430 nan 8.210 nan 0.000 0.470 15 V N 7.732 127.706 119.914 0.101 0.000 2.493 15 V HA -0.033 4.086 4.120 -0.001 0.000 0.292 15 V C 1.027 177.246 176.094 0.209 0.000 1.016 15 V CA 0.630 62.969 62.300 0.065 0.000 1.097 15 V CB 0.716 32.417 31.823 -0.204 0.000 0.947 15 V HN 0.833 nan 8.190 nan 0.000 0.479 16 K N 3.206 123.715 120.400 0.182 0.000 2.485 16 K HA 0.112 4.431 4.320 -0.001 0.000 0.200 16 K C 0.663 177.394 176.600 0.217 0.000 1.352 16 K CA -0.290 56.121 56.287 0.207 0.000 0.953 16 K CB 0.440 33.015 32.500 0.125 0.000 1.387 16 K HN 0.729 nan 8.250 nan 0.000 0.512 17 H N 1.609 120.733 119.070 0.091 0.000 2.541 17 H HA 0.353 4.908 4.556 -0.001 0.000 0.316 17 H C -1.549 173.788 175.328 0.015 0.000 1.043 17 H CA -0.293 55.795 56.048 0.066 0.000 1.232 17 H CB 1.047 30.843 29.762 0.057 0.000 1.406 17 H HN -0.122 nan 8.280 nan 0.000 0.469 18 V N 5.349 125.189 119.914 -0.124 0.000 2.448 18 V HA 0.207 4.326 4.120 -0.001 0.000 0.295 18 V C 0.171 176.213 176.094 -0.086 0.000 1.025 18 V CA -0.764 61.489 62.300 -0.077 0.000 0.859 18 V CB 1.846 33.614 31.823 -0.093 0.000 0.988 18 V HN 0.805 nan 8.190 nan 0.000 0.431 19 T N 4.417 118.973 114.554 0.003 0.000 2.753 19 T HA 0.453 4.802 4.350 -0.001 0.000 0.297 19 T C -0.199 174.471 174.700 -0.051 0.000 0.981 19 T CA -0.278 61.820 62.100 -0.004 0.000 0.956 19 T CB 1.143 70.035 68.868 0.040 0.000 0.936 19 T HN 0.359 nan 8.240 nan 0.000 0.463 20 V N 5.818 125.692 119.914 -0.066 0.000 2.364 20 V HA 0.399 4.518 4.120 -0.001 0.000 0.272 20 V C 0.180 176.220 176.094 -0.090 0.000 1.036 20 V CA -0.732 61.522 62.300 -0.078 0.000 0.880 20 V CB 0.785 32.556 31.823 -0.086 0.000 0.991 20 V HN 0.801 nan 8.190 nan 0.000 0.460 21 I N 4.782 125.287 120.570 -0.108 0.000 2.307 21 I HA 0.704 4.873 4.170 -0.001 0.000 0.289 21 I C 0.709 176.761 176.117 -0.109 0.000 1.021 21 I CA -0.088 61.135 61.300 -0.129 0.000 1.224 21 I CB 1.184 39.065 38.000 -0.198 0.000 1.376 21 I HN 0.854 nan 8.210 nan 0.000 0.470 22 G N 3.644 112.388 108.800 -0.093 0.000 3.438 22 G HA2 0.013 3.973 3.960 -0.001 0.000 0.684 22 G HA3 0.013 3.973 3.960 -0.001 0.000 0.684 22 G C -0.002 174.856 174.900 -0.069 0.000 1.192 22 G CA -0.482 44.573 45.100 -0.075 0.000 1.013 22 G HN 0.960 nan 8.290 nan 0.000 0.530 23 G N 0.659 109.423 108.800 -0.059 0.000 3.707 23 G HA2 0.650 4.609 3.960 -0.001 0.000 0.286 23 G HA3 0.650 4.609 3.960 -0.001 0.000 0.286 23 G C 0.965 175.834 174.900 -0.051 0.000 1.112 23 G CA 0.959 46.025 45.100 -0.057 0.000 0.861 23 G HN 1.268 nan 8.290 nan 0.000 0.534 24 G N 0.034 108.804 108.800 -0.050 0.000 2.546 24 G HA2 0.295 4.254 3.960 -0.001 0.000 0.239 24 G HA3 0.295 4.254 3.960 -0.001 0.000 0.239 24 G C 1.335 176.198 174.900 -0.061 0.000 1.476 24 G CA -0.599 44.473 45.100 -0.047 0.000 1.064 24 G HN 0.146 nan 8.290 nan 0.000 0.561 25 L N -0.652 120.528 121.223 -0.071 0.000 2.010 25 L HA -0.216 4.123 4.340 -0.001 0.000 0.219 25 L C 3.026 179.846 176.870 -0.084 0.000 1.077 25 L CA 1.489 56.271 54.840 -0.096 0.000 0.773 25 L CB -0.412 41.570 42.059 -0.129 0.000 0.892 25 L HN 0.360 nan 8.230 nan 0.000 0.436 26 M N -1.023 118.535 119.600 -0.070 0.000 2.299 26 M HA 0.046 4.525 4.480 -0.001 0.000 0.264 26 M C 2.461 178.694 176.300 -0.110 0.000 1.095 26 M CA 1.578 56.834 55.300 -0.073 0.000 1.165 26 M CB -1.889 30.690 32.600 -0.035 0.000 1.349 26 M HN 0.244 nan 8.290 nan 0.000 0.446 27 G N 0.623 109.368 108.800 -0.093 0.000 2.476 27 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 27 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 27 G C 1.672 176.505 174.900 -0.112 0.000 1.164 27 G CA 1.612 46.648 45.100 -0.107 0.000 0.768 27 G HN 0.527 nan 8.290 nan 0.000 0.560 28 A N 0.783 123.550 122.820 -0.089 0.000 1.908 28 A HA 0.129 4.448 4.320 -0.001 0.000 0.218 28 A C 2.728 180.261 177.584 -0.085 0.000 1.181 28 A CA 2.209 54.200 52.037 -0.077 0.000 0.627 28 A CB -1.087 17.877 19.000 -0.061 0.000 0.818 28 A HN 0.583 nan 8.150 nan 0.000 0.445 29 G N -0.157 108.586 108.800 -0.094 0.000 2.402 29 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 29 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 29 G C 1.523 176.330 174.900 -0.155 0.000 1.162 29 G CA 1.057 46.102 45.100 -0.092 0.000 0.777 29 G HN 0.482 nan 8.290 nan 0.000 0.539 30 I N 1.340 121.754 120.570 -0.260 0.000 2.226 30 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 30 I C 3.290 179.273 176.117 -0.223 0.000 1.100 30 I CA 0.956 62.010 61.300 -0.410 0.000 1.374 30 I CB -0.222 37.439 38.000 -0.566 0.000 1.057 30 I HN 0.239 nan 8.210 nan 0.000 0.413 31 A N 0.269 122.998 122.820 -0.151 0.000 1.877 31 A HA -0.298 4.021 4.320 -0.001 0.000 0.216 31 A C 2.330 179.872 177.584 -0.069 0.000 1.186 31 A CA 1.988 53.968 52.037 -0.095 0.000 0.620 31 A CB -0.807 18.143 19.000 -0.084 0.000 0.822 31 A HN 0.531 nan 8.150 nan 0.000 0.443 32 Q N -0.180 119.579 119.800 -0.069 0.000 2.030 32 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 32 Q C 1.913 177.904 176.000 -0.015 0.000 0.986 32 Q CA 2.473 58.250 55.803 -0.043 0.000 0.843 32 Q CB -0.283 28.438 28.738 -0.028 0.000 0.904 32 Q HN 0.375 nan 8.270 nan 0.000 0.420 33 V N 1.038 120.939 119.914 -0.022 0.000 2.427 33 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 33 V C 2.396 178.503 176.094 0.021 0.000 1.051 33 V CA 1.614 63.920 62.300 0.011 0.000 1.048 33 V CB -1.046 30.768 31.823 -0.015 0.000 0.666 33 V HN 0.543 nan 8.190 nan 0.000 0.456 34 A N 0.180 122.990 122.820 -0.017 0.000 1.877 34 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 34 A C 2.427 180.125 177.584 0.189 0.000 1.186 34 A CA 2.076 54.132 52.037 0.032 0.000 0.620 34 A CB -0.785 18.225 19.000 0.018 0.000 0.822 34 A HN 0.551 nan 8.150 nan 0.000 0.443 35 A N -0.251 122.618 122.820 0.081 0.000 1.930 35 A HA 0.215 4.534 4.320 -0.001 0.000 0.217 35 A C 2.457 180.071 177.584 0.050 0.000 1.175 35 A CA 1.891 53.960 52.037 0.054 0.000 0.627 35 A CB -0.941 18.046 19.000 -0.021 0.000 0.815 35 A HN 1.074 nan 8.150 nan 0.000 0.443 36 A N -0.255 122.596 122.820 0.051 0.000 2.019 36 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 36 A C 2.005 179.694 177.584 0.175 0.000 1.164 36 A CA 2.005 54.100 52.037 0.097 0.000 0.644 36 A CB -1.019 18.095 19.000 0.190 0.000 0.805 36 A HN 0.770 nan 8.150 nan 0.000 0.449 37 T N -4.455 110.208 114.554 0.182 0.000 3.273 37 T HA 0.453 4.802 4.350 -0.001 0.000 0.254 37 T C 1.110 175.858 174.700 0.081 0.000 1.002 37 T CA 0.797 63.003 62.100 0.177 0.000 0.913 37 T CB -0.086 68.915 68.868 0.221 0.000 1.056 37 T HN 1.597 nan 8.240 nan 0.000 0.576 38 G N 1.245 110.076 108.800 0.051 0.000 2.159 38 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.256 38 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.256 38 G C -0.219 174.597 174.900 -0.141 0.000 0.977 38 G CA -0.086 44.977 45.100 -0.062 0.000 0.652 38 G HN 0.749 nan 8.290 nan 0.000 0.531 39 H N 0.451 119.560 119.070 0.064 0.000 2.481 39 H HA 0.579 5.134 4.556 -0.001 0.000 0.339 39 H C 0.511 175.840 175.328 0.001 0.000 1.131 39 H CA 0.431 56.521 56.048 0.070 0.000 1.301 39 H CB 1.016 30.871 29.762 0.154 0.000 1.476 39 H HN 0.090 nan 8.280 nan 0.000 0.529 40 T N 3.246 117.841 114.554 0.069 0.000 2.761 40 T HA 0.320 4.670 4.350 -0.001 0.000 0.296 40 T C -0.154 174.419 174.700 -0.211 0.000 0.934 40 T CA -0.491 61.574 62.100 -0.058 0.000 1.091 40 T CB -0.033 68.812 68.868 -0.040 0.000 0.896 40 T HN 0.200 nan 8.240 nan 0.000 0.515 41 V N 4.232 124.046 119.914 -0.165 0.000 2.628 41 V HA 0.546 4.665 4.120 -0.001 0.000 0.306 41 V C -0.224 175.767 176.094 -0.170 0.000 1.045 41 V CA -0.812 61.378 62.300 -0.184 0.000 0.905 41 V CB 2.171 33.946 31.823 -0.080 0.000 0.997 41 V HN 0.629 nan 8.190 nan 0.000 0.436 42 V N 5.251 125.070 119.914 -0.158 0.000 2.409 42 V HA 0.415 4.534 4.120 -0.001 0.000 0.290 42 V C -0.546 175.513 176.094 -0.059 0.000 1.017 42 V CA -0.493 61.766 62.300 -0.069 0.000 0.841 42 V CB 1.578 33.407 31.823 0.010 0.000 1.003 42 V HN 0.666 nan 8.190 nan 0.000 0.426 43 L N 7.113 128.303 121.223 -0.056 0.000 2.292 43 L HA 0.715 5.054 4.340 -0.001 0.000 0.284 43 L C -0.379 176.458 176.870 -0.057 0.000 1.065 43 L CA 0.323 55.127 54.840 -0.061 0.000 0.806 43 L CB 1.570 43.593 42.059 -0.060 0.000 1.175 43 L HN 0.434 nan 8.230 nan 0.000 0.431 44 V N 4.743 124.617 119.914 -0.067 0.000 2.680 44 V HA 0.680 4.799 4.120 -0.001 0.000 0.309 44 V C -0.581 175.468 176.094 -0.075 0.000 1.052 44 V CA -0.639 61.618 62.300 -0.072 0.000 0.908 44 V CB 1.769 33.538 31.823 -0.089 0.000 1.001 44 V HN 0.840 nan 8.190 nan 0.000 0.431 45 D N 1.083 121.442 120.400 -0.068 0.000 2.665 45 D HA 0.220 4.859 4.640 -0.001 0.000 0.287 45 D C 0.305 176.570 176.300 -0.059 0.000 1.266 45 D CA -0.461 53.501 54.000 -0.064 0.000 0.830 45 D CB 2.185 42.954 40.800 -0.052 0.000 1.356 45 D HN 0.338 nan 8.370 nan 0.000 0.437 46 Q N -0.526 119.243 119.800 -0.053 0.000 2.152 46 Q HA -0.039 4.300 4.340 -0.001 0.000 0.206 46 Q C 0.987 176.963 176.000 -0.039 0.000 0.985 46 Q CA 1.424 57.198 55.803 -0.047 0.000 0.863 46 Q CB -0.307 28.407 28.738 -0.040 0.000 0.904 46 Q HN 0.659 nan 8.270 nan 0.000 0.422 47 T N -4.333 110.201 114.554 -0.033 0.000 2.883 47 T HA 0.362 4.711 4.350 -0.001 0.000 0.296 47 T C 0.573 175.257 174.700 -0.027 0.000 1.117 47 T CA -0.827 61.256 62.100 -0.028 0.000 1.006 47 T CB 1.829 70.684 68.868 -0.022 0.000 1.191 47 T HN -0.043 nan 8.240 nan 0.000 0.508 48 E N 0.253 120.438 120.200 -0.024 0.000 2.150 48 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 48 E C 1.180 177.768 176.600 -0.020 0.000 0.985 48 E CA 1.200 57.587 56.400 -0.022 0.000 0.814 48 E CB 0.006 29.695 29.700 -0.019 0.000 0.752 48 E HN 0.598 nan 8.360 nan 0.000 0.466 49 D N 0.789 121.178 120.400 -0.018 0.000 2.117 49 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 49 D C 2.075 178.364 176.300 -0.017 0.000 0.982 49 D CA 0.802 54.793 54.000 -0.016 0.000 0.828 49 D CB -0.059 40.733 40.800 -0.013 0.000 0.967 49 D HN 0.199 nan 8.370 nan 0.000 0.464 50 I N 0.886 121.444 120.570 -0.019 0.000 2.226 50 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 50 I C 2.491 178.594 176.117 -0.024 0.000 1.100 50 I CA 0.722 62.010 61.300 -0.020 0.000 1.374 50 I CB -0.169 37.818 38.000 -0.021 0.000 1.057 50 I HN -0.038 nan 8.210 nan 0.000 0.413 51 L N 0.463 121.669 121.223 -0.027 0.000 2.083 51 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 51 L C 2.844 179.698 176.870 -0.027 0.000 1.083 51 L CA 1.279 56.100 54.840 -0.031 0.000 0.752 51 L CB -0.676 41.364 42.059 -0.032 0.000 0.899 51 L HN 0.237 nan 8.230 nan 0.000 0.433 52 A N -0.003 122.803 122.820 -0.023 0.000 1.933 52 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 52 A C 2.403 179.975 177.584 -0.019 0.000 1.175 52 A CA 1.922 53.947 52.037 -0.020 0.000 0.628 52 A CB -0.412 18.578 19.000 -0.017 0.000 0.814 52 A HN 0.338 nan 8.150 nan 0.000 0.444 53 K N -0.189 120.200 120.400 -0.019 0.000 2.097 53 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 53 K C 2.150 178.737 176.600 -0.021 0.000 1.050 53 K CA 1.491 57.768 56.287 -0.017 0.000 0.938 53 K CB -0.161 32.330 32.500 -0.015 0.000 0.718 53 K HN 0.427 nan 8.250 nan 0.000 0.442 54 S N 1.118 116.802 115.700 -0.026 0.000 2.368 54 S HA -0.088 4.381 4.470 -0.001 0.000 0.225 54 S C 1.734 176.316 174.600 -0.031 0.000 1.030 54 S CA 0.971 59.152 58.200 -0.032 0.000 0.999 54 S CB -0.123 63.054 63.200 -0.038 0.000 0.844 54 S HN 0.265 nan 8.310 nan 0.000 0.459 55 K N 1.475 121.857 120.400 -0.031 0.000 2.063 55 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 55 K C 2.188 178.772 176.600 -0.025 0.000 1.048 55 K CA 1.154 57.423 56.287 -0.031 0.000 0.928 55 K CB -0.370 32.112 32.500 -0.030 0.000 0.713 55 K HN 0.335 nan 8.250 nan 0.000 0.442 56 K N 0.051 120.439 120.400 -0.020 0.000 2.057 56 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 56 K C 2.092 178.686 176.600 -0.011 0.000 1.049 56 K CA 1.632 57.911 56.287 -0.014 0.000 0.931 56 K CB -0.312 32.182 32.500 -0.010 0.000 0.714 56 K HN 0.191 nan 8.250 nan 0.000 0.440 57 G N 1.493 110.285 108.800 -0.014 0.000 2.421 57 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 57 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 57 G C 1.524 176.419 174.900 -0.009 0.000 1.171 57 G CA 0.933 46.026 45.100 -0.012 0.000 0.775 57 G HN 0.273 nan 8.290 nan 0.000 0.543 58 I N 0.417 120.976 120.570 -0.018 0.000 2.226 58 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 58 I C 2.657 178.767 176.117 -0.012 0.000 1.100 58 I CA 1.461 62.750 61.300 -0.019 0.000 1.374 58 I CB -0.235 37.743 38.000 -0.036 0.000 1.057 58 I HN 0.299 nan 8.210 nan 0.000 0.413 59 E N 1.210 121.401 120.200 -0.015 0.000 2.077 59 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 59 E C 2.021 178.630 176.600 0.015 0.000 0.989 59 E CA 1.411 57.805 56.400 -0.010 0.000 0.800 59 E CB 0.066 29.759 29.700 -0.013 0.000 0.746 59 E HN 0.509 nan 8.360 nan 0.000 0.452 60 E N 0.106 120.316 120.200 0.016 0.000 2.077 60 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 60 E C 2.181 178.808 176.600 0.045 0.000 0.989 60 E CA 1.162 57.580 56.400 0.029 0.000 0.800 60 E CB -0.185 29.528 29.700 0.022 0.000 0.746 60 E HN 0.100 nan 8.360 nan 0.000 0.452 61 S N 0.701 116.426 115.700 0.042 0.000 2.368 61 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 61 S C 2.041 176.698 174.600 0.096 0.000 1.030 61 S CA 0.741 58.977 58.200 0.060 0.000 0.999 61 S CB -0.173 63.054 63.200 0.046 0.000 0.844 61 S HN 0.163 nan 8.310 nan 0.000 0.459 62 L N 0.812 122.092 121.223 0.095 0.000 2.042 62 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 62 L C 2.917 179.924 176.870 0.227 0.000 1.076 62 L CA 1.428 56.371 54.840 0.171 0.000 0.749 62 L CB -0.448 41.635 42.059 0.040 0.000 0.893 62 L HN 0.294 nan 8.230 nan 0.000 0.432 63 R N 0.039 120.624 120.500 0.141 0.000 2.092 63 R HA -0.146 4.193 4.340 -0.001 0.000 0.231 63 R C 2.275 178.651 176.300 0.127 0.000 1.119 63 R CA 1.131 57.312 56.100 0.136 0.000 0.970 63 R CB -0.177 30.174 30.300 0.085 0.000 0.864 63 R HN 0.381 nan 8.270 nan 0.000 0.440 64 K N 0.198 120.661 120.400 0.105 0.000 2.097 64 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 64 K C 2.053 178.702 176.600 0.082 0.000 1.050 64 K CA 1.191 57.526 56.287 0.081 0.000 0.938 64 K CB -0.045 32.495 32.500 0.067 0.000 0.718 64 K HN -0.012 nan 8.250 nan 0.000 0.442 65 V N 1.499 121.484 119.914 0.118 0.000 2.358 65 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 65 V C 2.376 178.504 176.094 0.057 0.000 1.047 65 V CA 2.033 64.387 62.300 0.090 0.000 1.035 65 V CB -0.677 31.258 31.823 0.187 0.000 0.658 65 V HN 0.349 nan 8.190 nan 0.000 0.452 66 A N -0.045 122.895 122.820 0.201 0.000 1.902 66 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 66 A C 2.237 179.925 177.584 0.174 0.000 1.181 66 A CA 1.529 53.737 52.037 0.285 0.000 0.623 66 A CB -0.413 18.817 19.000 0.383 0.000 0.818 66 A HN 0.417 nan 8.150 nan 0.000 0.443 67 K N 0.335 120.804 120.400 0.115 0.000 2.152 67 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 67 K C 1.657 178.274 176.600 0.028 0.000 1.048 67 K CA 1.759 58.090 56.287 0.073 0.000 0.933 67 K CB -0.273 32.261 32.500 0.057 0.000 0.721 67 K HN 0.625 nan 8.250 nan 0.000 0.447 68 K N 0.277 120.671 120.400 -0.010 0.000 2.244 68 K HA 0.042 4.361 4.320 -0.001 0.000 0.200 68 K C 2.112 178.621 176.600 -0.151 0.000 1.052 68 K CA 0.352 56.603 56.287 -0.060 0.000 0.980 68 K CB 0.182 32.651 32.500 -0.051 0.000 0.838 68 K HN -0.025 nan 8.250 nan 0.000 0.481 69 K N 0.194 120.432 120.400 -0.271 0.000 2.243 69 K HA 0.029 4.348 4.320 -0.001 0.000 0.201 69 K C 0.019 176.132 176.600 -0.811 0.000 1.051 69 K CA 0.842 56.775 56.287 -0.589 0.000 0.970 69 K CB 0.347 32.332 32.500 -0.858 0.000 0.755 69 K HN -0.017 nan 8.250 nan 0.000 0.465 70 F N -0.271 119.622 119.950 -0.096 0.000 2.841 70 F HA 0.381 4.908 4.527 -0.001 0.000 0.358 70 F C 1.062 176.844 175.800 -0.030 0.000 1.261 70 F CA -0.542 57.419 58.000 -0.064 0.000 1.233 70 F CB 0.483 39.447 39.000 -0.060 0.000 1.008 70 F HN -0.050 nan 8.300 nan 0.000 0.507 71 A N -0.157 122.695 122.820 0.054 0.000 1.927 71 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 71 A C 1.896 179.514 177.584 0.055 0.000 1.185 71 A CA 1.799 53.863 52.037 0.045 0.000 0.639 71 A CB -0.205 18.797 19.000 0.004 0.000 0.820 71 A HN 0.240 nan 8.150 nan 0.000 0.451 72 E N -0.312 119.920 120.200 0.055 0.000 2.394 72 E HA 0.094 4.443 4.350 -0.001 0.000 0.191 72 E C -0.406 176.234 176.600 0.067 0.000 1.044 72 E CA -0.020 56.409 56.400 0.049 0.000 0.939 72 E CB -0.117 29.601 29.700 0.030 0.000 1.089 72 E HN 0.508 nan 8.360 nan 0.000 0.456 73 N N 0.839 119.599 118.700 0.099 0.000 2.824 73 N HA 0.066 4.805 4.740 -0.001 0.000 0.224 73 N C -2.186 173.367 175.510 0.072 0.000 1.418 73 N CA -1.103 51.998 53.050 0.085 0.000 0.743 73 N CB 1.170 39.724 38.487 0.111 0.000 1.395 73 N HN -0.185 nan 8.380 nan 0.000 0.548 74 P HA -0.218 nan 4.420 nan 0.000 0.216 74 P C 1.267 178.566 177.300 -0.002 0.000 1.150 74 P CA 1.169 64.291 63.100 0.038 0.000 0.843 74 P CB 0.701 32.420 31.700 0.031 0.000 0.787 75 K N 0.252 120.642 120.400 -0.018 0.000 2.057 75 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 75 K C 2.225 178.761 176.600 -0.106 0.000 1.049 75 K CA 1.565 57.826 56.287 -0.044 0.000 0.931 75 K CB -0.602 31.879 32.500 -0.032 0.000 0.714 75 K HN -0.036 nan 8.250 nan 0.000 0.440 76 A N 0.696 123.421 122.820 -0.159 0.000 1.933 76 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 76 A C 2.332 179.537 177.584 -0.631 0.000 1.175 76 A CA 1.887 53.690 52.037 -0.391 0.000 0.628 76 A CB -1.151 17.610 19.000 -0.397 0.000 0.814 76 A HN 0.574 nan 8.150 nan 0.000 0.444 77 G N -0.145 108.448 108.800 -0.345 0.000 2.421 77 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 77 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 77 G C 1.160 176.053 174.900 -0.012 0.000 1.171 77 G CA 1.144 46.175 45.100 -0.114 0.000 0.775 77 G HN 0.466 nan 8.290 nan 0.000 0.543 78 D N 0.918 121.299 120.400 -0.032 0.000 2.104 78 D HA -0.090 4.549 4.640 -0.001 0.000 0.194 78 D C 2.442 178.722 176.300 -0.032 0.000 0.994 78 D CA 1.126 55.118 54.000 -0.013 0.000 0.830 78 D CB -0.292 40.496 40.800 -0.020 0.000 0.959 78 D HN 0.483 nan 8.370 nan 0.000 0.452 79 E N -0.196 119.962 120.200 -0.070 0.000 2.110 79 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 79 E C 1.972 178.545 176.600 -0.044 0.000 0.988 79 E CA 0.407 56.767 56.400 -0.067 0.000 0.804 79 E CB -0.227 29.421 29.700 -0.086 0.000 0.745 79 E HN 0.246 nan 8.360 nan 0.000 0.458 80 F N 1.509 121.335 119.950 -0.208 0.000 2.102 80 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 80 F C 2.066 177.849 175.800 -0.029 0.000 1.105 80 F CA 1.088 59.015 58.000 -0.122 0.000 1.239 80 F CB -0.328 38.589 39.000 -0.138 0.000 0.991 80 F HN -0.223 nan 8.300 nan 0.000 0.474 81 V N 0.789 120.633 119.914 -0.118 0.000 2.295 81 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 81 V C 2.810 178.792 176.094 -0.185 0.000 1.049 81 V CA 2.517 64.705 62.300 -0.187 0.000 1.024 81 V CB -1.733 30.086 31.823 -0.006 0.000 0.648 81 V HN 0.527 nan 8.190 nan 0.000 0.447 82 E N 0.422 120.554 120.200 -0.112 0.000 2.077 82 E HA -0.310 4.039 4.350 -0.001 0.000 0.193 82 E C 2.232 178.768 176.600 -0.107 0.000 0.989 82 E CA 1.862 58.208 56.400 -0.089 0.000 0.800 82 E CB -0.548 29.118 29.700 -0.057 0.000 0.746 82 E HN 0.683 nan 8.360 nan 0.000 0.452 83 K N -0.336 119.992 120.400 -0.121 0.000 2.057 83 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 83 K C 2.492 179.007 176.600 -0.140 0.000 1.049 83 K CA 1.811 58.035 56.287 -0.106 0.000 0.931 83 K CB -0.371 32.084 32.500 -0.076 0.000 0.714 83 K HN 0.394 nan 8.250 nan 0.000 0.440 84 T N 1.776 116.179 114.554 -0.252 0.000 2.746 84 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 84 T C 1.780 176.381 174.700 -0.167 0.000 1.039 84 T CA 1.266 63.212 62.100 -0.257 0.000 1.142 84 T CB -0.116 68.463 68.868 -0.483 0.000 0.866 84 T HN 0.156 nan 8.240 nan 0.000 0.444 85 L N 1.618 122.746 121.223 -0.158 0.000 2.093 85 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 85 L C 2.816 179.641 176.870 -0.075 0.000 1.085 85 L CA 1.349 56.127 54.840 -0.103 0.000 0.755 85 L CB -0.673 41.334 42.059 -0.088 0.000 0.904 85 L HN 0.377 nan 8.230 nan 0.000 0.435 86 S N -2.195 113.462 115.700 -0.072 0.000 2.515 86 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 86 S C 1.604 176.178 174.600 -0.044 0.000 0.987 86 S CA 1.107 59.277 58.200 -0.050 0.000 0.936 86 S CB -0.411 62.762 63.200 -0.044 0.000 0.766 86 S HN 0.335 nan 8.310 nan 0.000 0.528 87 T N 1.743 116.265 114.554 -0.053 0.000 3.107 87 T HA 0.387 4.737 4.350 -0.001 0.000 0.249 87 T C 0.372 175.043 174.700 -0.047 0.000 1.096 87 T CA 0.110 62.185 62.100 -0.042 0.000 1.012 87 T CB -0.259 68.586 68.868 -0.038 0.000 0.977 87 T HN 0.421 nan 8.240 nan 0.000 0.527 88 I N 2.301 122.840 120.570 -0.052 0.000 2.337 88 I HA 0.495 4.664 4.170 -0.001 0.000 0.285 88 I C 0.313 176.403 176.117 -0.045 0.000 1.041 88 I CA -0.888 60.379 61.300 -0.054 0.000 1.199 88 I CB 0.877 38.842 38.000 -0.058 0.000 1.370 88 I HN 0.063 nan 8.210 nan 0.000 0.470 89 A N 4.693 127.488 122.820 -0.041 0.000 2.271 89 A HA 0.826 5.146 4.320 -0.001 0.000 0.288 89 A C 0.208 177.775 177.584 -0.028 0.000 1.094 89 A CA -0.300 51.723 52.037 -0.025 0.000 0.828 89 A CB 0.811 19.808 19.000 -0.005 0.000 1.091 89 A HN 0.659 nan 8.150 nan 0.000 0.493 90 T N -1.642 112.899 114.554 -0.022 0.000 2.900 90 T HA 0.779 5.128 4.350 -0.001 0.000 0.295 90 T C -0.505 174.182 174.700 -0.023 0.000 1.044 90 T CA -0.529 61.555 62.100 -0.027 0.000 0.995 90 T CB 1.479 70.329 68.868 -0.030 0.000 1.072 90 T HN 0.720 nan 8.240 nan 0.000 0.473 91 S N 0.417 116.099 115.700 -0.030 0.000 2.537 91 S HA 0.514 4.983 4.470 -0.001 0.000 0.270 91 S C 0.997 175.569 174.600 -0.047 0.000 1.142 91 S CA -0.523 57.657 58.200 -0.033 0.000 0.870 91 S CB 1.960 65.142 63.200 -0.029 0.000 1.112 91 S HN 1.036 nan 8.310 nan 0.000 0.466 92 T N -2.267 112.258 114.554 -0.050 0.000 3.081 92 T HA 0.155 4.504 4.350 -0.001 0.000 0.255 92 T C -0.009 174.645 174.700 -0.077 0.000 1.113 92 T CA 0.460 62.525 62.100 -0.058 0.000 1.082 92 T CB -0.072 68.767 68.868 -0.048 0.000 0.939 92 T HN 0.452 nan 8.240 nan 0.000 0.506 93 D N 0.515 120.863 120.400 -0.088 0.000 2.469 93 D HA 0.618 5.257 4.640 -0.001 0.000 0.251 93 D C 0.945 177.157 176.300 -0.146 0.000 1.173 93 D CA -0.404 53.520 54.000 -0.125 0.000 0.882 93 D CB 1.585 42.306 40.800 -0.133 0.000 1.129 93 D HN 0.093 nan 8.370 nan 0.000 0.549 94 A N 3.333 126.056 122.820 -0.161 0.000 1.972 94 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 94 A C 2.052 179.517 177.584 -0.199 0.000 1.169 94 A CA 1.785 53.728 52.037 -0.157 0.000 0.635 94 A CB -0.316 18.578 19.000 -0.176 0.000 0.810 94 A HN 0.609 nan 8.150 nan 0.000 0.446 95 A N 0.353 122.968 122.820 -0.340 0.000 2.076 95 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 95 A C 2.340 179.644 177.584 -0.467 0.000 1.160 95 A CA 2.073 53.730 52.037 -0.634 0.000 0.653 95 A CB -0.788 17.454 19.000 -1.264 0.000 0.801 95 A HN 1.039 nan 8.150 nan 0.000 0.455 96 S N -1.343 114.202 115.700 -0.258 0.000 2.562 96 S HA 0.092 4.561 4.470 -0.001 0.000 0.221 96 S C 1.297 175.892 174.600 -0.009 0.000 0.975 96 S CA 0.942 59.086 58.200 -0.093 0.000 0.918 96 S CB 0.018 63.175 63.200 -0.072 0.000 0.772 96 S HN 0.234 nan 8.310 nan 0.000 0.531 97 V N 1.478 121.382 119.914 -0.016 0.000 3.048 97 V HA 0.057 4.176 4.120 -0.001 0.000 0.241 97 V C 2.492 178.615 176.094 0.049 0.000 1.129 97 V CA 0.835 63.154 62.300 0.031 0.000 1.128 97 V CB 0.080 31.929 31.823 0.044 0.000 0.849 97 V HN 0.535 nan 8.190 nan 0.000 0.475 98 V N -1.036 118.916 119.914 0.063 0.000 2.867 98 V HA -0.264 3.855 4.120 -0.001 0.000 0.260 98 V C 2.196 178.379 176.094 0.149 0.000 1.099 98 V CA 2.369 64.732 62.300 0.105 0.000 1.122 98 V CB -1.434 30.472 31.823 0.139 0.000 0.708 98 V HN 0.662 nan 8.190 nan 0.000 0.490 99 H N 1.972 121.093 119.070 0.085 0.000 2.545 99 H HA 0.055 4.610 4.556 -0.001 0.000 0.282 99 H C 1.778 177.121 175.328 0.025 0.000 1.020 99 H CA 1.208 57.305 56.048 0.083 0.000 1.243 99 H CB 0.013 29.840 29.762 0.109 0.000 1.377 99 H HN 0.771 nan 8.280 nan 0.000 0.581 100 S N -1.887 113.791 115.700 -0.036 0.000 2.941 100 S HA 0.172 4.641 4.470 -0.001 0.000 0.251 100 S C 0.268 174.699 174.600 -0.282 0.000 1.029 100 S CA -0.432 57.691 58.200 -0.129 0.000 1.062 100 S CB 0.245 63.381 63.200 -0.106 0.000 0.977 100 S HN 0.165 nan 8.310 nan 0.000 0.552 101 T N 0.599 115.029 114.554 -0.207 0.000 2.945 101 T HA 0.418 4.767 4.350 -0.001 0.000 0.286 101 T C 0.029 174.718 174.700 -0.017 0.000 1.025 101 T CA -0.436 61.578 62.100 -0.144 0.000 1.039 101 T CB 1.310 70.228 68.868 0.082 0.000 1.068 101 T HN 0.103 nan 8.240 nan 0.000 0.497 102 D N 1.087 121.549 120.400 0.103 0.000 2.277 102 D HA 0.174 4.814 4.640 -0.001 0.000 0.209 102 D C 0.065 176.350 176.300 -0.025 0.000 0.970 102 D CA 0.414 54.456 54.000 0.071 0.000 0.874 102 D CB 0.467 41.353 40.800 0.143 0.000 0.982 102 D HN 0.238 nan 8.370 nan 0.000 0.504 103 L N 0.629 121.840 121.223 -0.020 0.000 2.482 103 L HA 0.363 4.702 4.340 -0.001 0.000 0.263 103 L C -1.595 175.262 176.870 -0.021 0.000 0.957 103 L CA -0.774 54.027 54.840 -0.065 0.000 0.836 103 L CB 2.441 44.337 42.059 -0.271 0.000 1.324 103 L HN -0.348 nan 8.230 nan 0.000 0.406 104 V N 5.222 125.149 119.914 0.022 0.000 2.398 104 V HA 0.573 4.692 4.120 -0.001 0.000 0.286 104 V C -0.542 175.543 176.094 -0.015 0.000 1.026 104 V CA -0.602 61.679 62.300 -0.032 0.000 0.868 104 V CB 1.738 33.464 31.823 -0.163 0.000 0.982 104 V HN 0.524 nan 8.190 nan 0.000 0.443 105 V N 4.559 124.464 119.914 -0.015 0.000 2.326 105 V HA 0.362 4.481 4.120 -0.001 0.000 0.281 105 V C 0.126 176.228 176.094 0.013 0.000 1.015 105 V CA -0.579 61.747 62.300 0.044 0.000 0.823 105 V CB 1.490 33.354 31.823 0.070 0.000 1.009 105 V HN 0.886 nan 8.190 nan 0.000 0.436 106 E N 4.442 124.682 120.200 0.068 0.000 2.229 106 E HA 0.552 4.901 4.350 -0.001 0.000 0.283 106 E C -0.184 176.440 176.600 0.039 0.000 1.030 106 E CA -0.300 56.096 56.400 -0.006 0.000 0.836 106 E CB 1.833 31.510 29.700 -0.038 0.000 1.068 106 E HN 0.713 nan 8.360 nan 0.000 0.401 107 A N 6.612 129.421 122.820 -0.019 0.000 3.176 107 A HA 0.282 4.601 4.320 -0.001 0.000 0.265 107 A C 0.215 177.782 177.584 -0.028 0.000 0.936 107 A CA -0.568 51.468 52.037 -0.001 0.000 1.033 107 A CB -0.566 18.423 19.000 -0.019 0.000 1.158 107 A HN 0.628 nan 8.150 nan 0.000 0.485 108 I N -3.141 117.405 120.570 -0.039 0.000 3.514 108 I HA 0.686 4.856 4.170 -0.001 0.000 0.300 108 I C 0.729 176.827 176.117 -0.030 0.000 1.194 108 I CA -1.179 60.090 61.300 -0.052 0.000 0.968 108 I CB 0.789 38.735 38.000 -0.090 0.000 1.418 108 I HN -0.067 nan 8.210 nan 0.000 0.614 109 V N 1.891 121.781 119.914 -0.040 0.000 2.872 109 V HA -0.146 3.973 4.120 -0.001 0.000 0.302 109 V C 0.649 176.713 176.094 -0.049 0.000 1.166 109 V CA 0.430 62.709 62.300 -0.035 0.000 1.298 109 V CB 0.182 31.956 31.823 -0.081 0.000 0.894 109 V HN 0.903 nan 8.190 nan 0.000 0.509 110 E N 6.072 126.268 120.200 -0.007 0.000 1.842 110 E HA 0.152 4.502 4.350 -0.001 0.000 0.278 110 E C -0.221 176.282 176.600 -0.161 0.000 1.171 110 E CA 0.327 56.716 56.400 -0.017 0.000 1.127 110 E CB -0.359 29.390 29.700 0.082 0.000 1.100 110 E HN 0.670 nan 8.360 nan 0.000 0.456 111 N N 4.405 123.011 118.700 -0.157 0.000 2.519 111 N HA 0.029 4.768 4.740 -0.001 0.000 0.291 111 N C 0.135 175.592 175.510 -0.089 0.000 1.107 111 N CA -0.405 52.527 53.050 -0.196 0.000 0.904 111 N CB 1.143 39.462 38.487 -0.281 0.000 1.500 111 N HN 0.373 nan 8.380 nan 0.000 0.510 112 L N 5.312 126.498 121.223 -0.061 0.000 2.012 112 L HA -0.075 4.265 4.340 -0.001 0.000 0.210 112 L C 2.358 179.225 176.870 -0.004 0.000 1.073 112 L CA 2.045 56.879 54.840 -0.010 0.000 0.748 112 L CB -0.479 41.574 42.059 -0.009 0.000 0.891 112 L HN 0.702 nan 8.230 nan 0.000 0.431 113 K N -1.114 119.267 120.400 -0.031 0.000 2.032 113 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 113 K C 1.889 178.477 176.600 -0.020 0.000 1.048 113 K CA 2.103 58.376 56.287 -0.023 0.000 0.927 113 K CB -0.200 32.276 32.500 -0.039 0.000 0.712 113 K HN 0.297 nan 8.250 nan 0.000 0.441 114 V N 1.566 121.451 119.914 -0.047 0.000 2.343 114 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 114 V C 2.192 178.265 176.094 -0.036 0.000 1.051 114 V CA 1.882 64.150 62.300 -0.054 0.000 1.036 114 V CB -0.400 31.372 31.823 -0.086 0.000 0.654 114 V HN 0.354 nan 8.190 nan 0.000 0.451 115 K N 0.156 120.556 120.400 -0.000 0.000 2.057 115 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 115 K C 1.985 178.685 176.600 0.167 0.000 1.050 115 K CA 1.765 58.091 56.287 0.065 0.000 0.935 115 K CB -0.304 32.294 32.500 0.164 0.000 0.715 115 K HN 0.585 nan 8.250 nan 0.000 0.439 116 N N 0.651 119.437 118.700 0.143 0.000 2.120 116 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 116 N C 1.889 177.477 175.510 0.130 0.000 1.024 116 N CA 0.799 53.946 53.050 0.161 0.000 0.852 116 N CB 0.030 38.566 38.487 0.081 0.000 1.003 116 N HN 0.273 nan 8.380 nan 0.000 0.424 117 E N 1.146 121.382 120.200 0.060 0.000 2.085 117 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 117 E C 2.080 178.694 176.600 0.023 0.000 0.994 117 E CA 0.768 57.190 56.400 0.036 0.000 0.801 117 E CB 0.002 29.702 29.700 0.001 0.000 0.743 117 E HN 0.186 nan 8.360 nan 0.000 0.453 118 L N 0.200 121.398 121.223 -0.041 0.000 1.970 118 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 118 L C 2.115 178.907 176.870 -0.129 0.000 1.071 118 L CA 1.839 56.582 54.840 -0.162 0.000 0.751 118 L CB -0.755 41.095 42.059 -0.349 0.000 0.889 118 L HN 0.145 nan 8.230 nan 0.000 0.432 119 F N 0.288 120.270 119.950 0.053 0.000 2.234 119 F HA -0.145 4.382 4.527 -0.002 0.000 0.299 119 F C 2.567 178.503 175.800 0.227 0.000 1.087 119 F CA 1.702 59.785 58.000 0.138 0.000 1.340 119 F CB -0.697 38.476 39.000 0.288 0.000 1.031 119 F HN 0.161 nan 8.300 nan 0.000 0.500 120 K N 0.539 121.134 120.400 0.325 0.000 2.057 120 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 120 K C 2.424 179.164 176.600 0.233 0.000 1.049 120 K CA 1.485 57.916 56.287 0.241 0.000 0.931 120 K CB -0.100 32.490 32.500 0.150 0.000 0.714 120 K HN 0.149 nan 8.250 nan 0.000 0.440 121 R N 0.624 121.238 120.500 0.190 0.000 2.066 121 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 121 R C 2.331 178.820 176.300 0.315 0.000 1.131 121 R CA 1.257 57.482 56.100 0.208 0.000 0.955 121 R CB -0.241 30.122 30.300 0.106 0.000 0.851 121 R HN 0.206 nan 8.270 nan 0.000 0.432 122 L N 0.808 122.175 121.223 0.240 0.000 2.131 122 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 122 L C 2.104 179.315 176.870 0.568 0.000 1.092 122 L CA 1.283 56.300 54.840 0.295 0.000 0.759 122 L CB -0.599 41.467 42.059 0.012 0.000 0.903 122 L HN 0.300 nan 8.230 nan 0.000 0.435 123 D N 0.646 121.411 120.400 0.608 0.000 2.182 123 D HA -0.197 4.443 4.640 -0.001 0.000 0.201 123 D C 2.063 178.534 176.300 0.285 0.000 0.986 123 D CA 1.355 55.642 54.000 0.479 0.000 0.847 123 D CB 0.163 41.177 40.800 0.357 0.000 0.942 123 D HN 0.237 nan 8.370 nan 0.000 0.467 124 K N -1.239 119.329 120.400 0.280 0.000 2.167 124 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 124 K C 1.748 178.370 176.600 0.035 0.000 1.052 124 K CA 0.704 57.051 56.287 0.100 0.000 0.956 124 K CB -0.065 32.436 32.500 0.002 0.000 0.735 124 K HN 0.209 nan 8.250 nan 0.000 0.451 125 F N 1.222 121.260 119.950 0.147 0.000 2.530 125 F HA 0.202 4.728 4.527 -0.001 0.000 0.292 125 F C 1.196 177.167 175.800 0.286 0.000 1.109 125 F CA -0.463 57.629 58.000 0.154 0.000 1.450 125 F CB -0.202 38.858 39.000 0.099 0.000 1.114 125 F HN -0.159 nan 8.300 nan 0.000 0.560 126 A N 1.062 124.150 122.820 0.447 0.000 2.462 126 A HA 0.535 4.854 4.320 -0.001 0.000 0.243 126 A C 0.658 178.324 177.584 0.136 0.000 1.076 126 A CA -0.147 52.078 52.037 0.314 0.000 0.773 126 A CB -0.287 18.968 19.000 0.425 0.000 1.010 126 A HN 0.272 nan 8.150 nan 0.000 0.493 127 A N 0.759 123.545 122.820 -0.057 0.000 2.492 127 A HA 0.193 4.513 4.320 -0.001 0.000 0.236 127 A C 1.222 178.726 177.584 -0.133 0.000 1.078 127 A CA 0.610 52.528 52.037 -0.198 0.000 0.773 127 A CB -0.087 18.779 19.000 -0.224 0.000 1.023 127 A HN 1.046 nan 8.150 nan 0.000 0.504 128 E N 0.072 120.241 120.200 -0.051 0.000 2.118 128 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 128 E C 1.446 178.023 176.600 -0.038 0.000 0.992 128 E CA 1.617 58.000 56.400 -0.028 0.000 0.804 128 E CB -0.186 29.524 29.700 0.016 0.000 0.741 128 E HN 0.927 nan 8.360 nan 0.000 0.458 129 H N -0.815 118.219 119.070 -0.060 0.000 2.548 129 H HA 0.102 4.657 4.556 -0.001 0.000 0.265 129 H C 0.099 175.399 175.328 -0.045 0.000 0.969 129 H CA 0.542 56.561 56.048 -0.049 0.000 1.155 129 H CB -0.568 29.170 29.762 -0.039 0.000 1.394 129 H HN -0.146 nan 8.280 nan 0.000 0.570 130 T N 3.183 117.378 114.554 -0.600 0.000 2.871 130 T HA 0.162 4.511 4.350 -0.001 0.000 0.296 130 T C 0.702 175.295 174.700 -0.177 0.000 0.998 130 T CA 0.125 62.000 62.100 -0.376 0.000 1.162 130 T CB 0.606 69.377 68.868 -0.162 0.000 0.947 130 T HN 0.221 nan 8.240 nan 0.000 0.536 131 I N 3.797 124.334 120.570 -0.054 0.000 2.385 131 I HA 0.342 4.512 4.170 -0.001 0.000 0.294 131 I C -0.353 175.884 176.117 0.200 0.000 0.988 131 I CA -0.655 60.637 61.300 -0.014 0.000 1.265 131 I CB 0.853 38.835 38.000 -0.031 0.000 1.388 131 I HN 0.404 nan 8.210 nan 0.000 0.480 132 F N 4.404 124.204 119.950 -0.249 0.000 2.436 132 F HA 0.685 5.211 4.527 -0.002 0.000 0.340 132 F C 0.379 175.699 175.800 -0.800 0.000 1.113 132 F CA -1.367 56.369 58.000 -0.440 0.000 1.022 132 F CB 1.604 40.249 39.000 -0.590 0.000 1.128 132 F HN 0.377 nan 8.300 nan 0.000 0.466 133 A N 1.959 124.565 122.820 -0.357 0.000 2.422 133 A HA 0.635 4.954 4.320 -0.001 0.000 0.302 133 A C -0.839 176.700 177.584 -0.075 0.000 1.041 133 A CA -0.655 51.199 52.037 -0.304 0.000 0.708 133 A CB 1.785 20.750 19.000 -0.059 0.000 1.257 133 A HN 0.582 nan 8.150 nan 0.000 0.414 134 S N 0.520 116.212 115.700 -0.014 0.000 2.475 134 S HA 0.397 4.866 4.470 -0.001 0.000 0.298 134 S C 0.319 175.037 174.600 0.198 0.000 1.119 134 S CA -0.487 57.844 58.200 0.219 0.000 1.085 134 S CB 0.871 64.273 63.200 0.337 0.000 1.028 134 S HN 0.774 nan 8.310 nan 0.000 0.489 135 N N 2.929 121.759 118.700 0.216 0.000 2.295 135 N HA 0.096 4.835 4.740 -0.001 0.000 0.221 135 N C 0.223 175.833 175.510 0.167 0.000 1.129 135 N CA -0.055 53.141 53.050 0.244 0.000 0.836 135 N CB 0.264 38.911 38.487 0.268 0.000 1.040 135 N HN 0.568 nan 8.380 nan 0.000 0.494 136 T N -1.126 113.513 114.554 0.143 0.000 2.946 136 T HA -0.001 4.349 4.350 -0.001 0.000 0.312 136 T C 1.123 175.793 174.700 -0.051 0.000 1.066 136 T CA 0.307 62.461 62.100 0.089 0.000 1.138 136 T CB 0.524 69.479 68.868 0.145 0.000 1.014 136 T HN 0.272 nan 8.240 nan 0.000 0.544 137 S N 2.076 117.731 115.700 -0.075 0.000 2.439 137 S HA 0.029 4.498 4.470 -0.001 0.000 0.224 137 S C 1.776 176.305 174.600 -0.118 0.000 1.029 137 S CA 0.759 58.878 58.200 -0.134 0.000 0.946 137 S CB 0.182 63.364 63.200 -0.031 0.000 0.797 137 S HN 0.912 nan 8.310 nan 0.000 0.504 138 S N -0.583 115.049 115.700 -0.112 0.000 2.820 138 S HA 0.389 4.858 4.470 -0.001 0.000 0.265 138 S C 0.103 174.722 174.600 0.032 0.000 1.043 138 S CA -0.509 57.669 58.200 -0.036 0.000 1.245 138 S CB -0.195 62.809 63.200 -0.326 0.000 1.187 138 S HN 0.184 nan 8.310 nan 0.000 0.673 139 L N 2.026 123.244 121.223 -0.008 0.000 2.456 139 L HA 0.457 4.797 4.340 -0.001 0.000 0.257 139 L C 0.569 177.467 176.870 0.047 0.000 1.162 139 L CA -0.622 54.241 54.840 0.039 0.000 0.808 139 L CB 0.610 42.700 42.059 0.052 0.000 1.136 139 L HN 0.286 nan 8.230 nan 0.000 0.466 140 Q N 1.119 120.953 119.800 0.057 0.000 2.295 140 Q HA 0.118 4.457 4.340 -0.001 0.000 0.259 140 Q C 0.746 176.810 176.000 0.105 0.000 0.976 140 Q CA -0.580 55.266 55.803 0.071 0.000 0.923 140 Q CB 1.074 29.832 28.738 0.035 0.000 1.185 140 Q HN 0.520 nan 8.270 nan 0.000 0.410 141 I N 3.363 124.045 120.570 0.188 0.000 2.208 141 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 141 I C 1.882 178.005 176.117 0.009 0.000 1.097 141 I CA 1.325 62.736 61.300 0.185 0.000 1.363 141 I CB -1.336 36.824 38.000 0.268 0.000 1.051 141 I HN 0.690 nan 8.210 nan 0.000 0.413 142 T N 0.790 115.350 114.554 0.009 0.000 2.759 142 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 142 T C 2.151 176.782 174.700 -0.116 0.000 1.042 142 T CA 1.824 63.888 62.100 -0.060 0.000 1.140 142 T CB -0.154 68.703 68.868 -0.020 0.000 0.864 142 T HN 0.303 nan 8.240 nan 0.000 0.455 143 S N 0.841 116.498 115.700 -0.071 0.000 2.383 143 S HA 0.058 4.527 4.470 -0.001 0.000 0.227 143 S C 2.003 176.530 174.600 -0.122 0.000 1.026 143 S CA 0.786 58.943 58.200 -0.071 0.000 0.981 143 S CB -0.296 62.890 63.200 -0.023 0.000 0.818 143 S HN 0.469 nan 8.310 nan 0.000 0.472 144 I N 1.459 121.930 120.570 -0.166 0.000 2.406 144 I HA -0.079 4.090 4.170 -0.001 0.000 0.249 144 I C 2.665 178.366 176.117 -0.693 0.000 1.122 144 I CA 0.821 61.979 61.300 -0.236 0.000 1.431 144 I CB -0.502 37.467 38.000 -0.053 0.000 1.087 144 I HN 0.233 nan 8.210 nan 0.000 0.424 145 A N 1.272 123.471 122.820 -1.034 0.000 1.902 145 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 145 A C 1.907 179.177 177.584 -0.524 0.000 1.181 145 A CA 1.684 52.956 52.037 -1.275 0.000 0.623 145 A CB -0.647 17.890 19.000 -0.771 0.000 0.818 145 A HN 0.412 nan 8.150 nan 0.000 0.443 146 N N 0.280 118.797 118.700 -0.306 0.000 2.609 146 N HA 0.031 4.770 4.740 -0.001 0.000 0.190 146 N C 1.298 176.749 175.510 -0.097 0.000 1.157 146 N CA 0.908 53.866 53.050 -0.154 0.000 0.918 146 N CB -0.194 38.231 38.487 -0.103 0.000 0.978 146 N HN 0.517 nan 8.380 nan 0.000 0.448 147 A N 0.067 122.824 122.820 -0.105 0.000 2.208 147 A HA 0.043 4.362 4.320 -0.001 0.000 0.209 147 A C 1.272 178.889 177.584 0.056 0.000 1.161 147 A CA 0.526 52.564 52.037 0.002 0.000 0.782 147 A CB -0.030 19.005 19.000 0.058 0.000 0.816 147 A HN 0.337 nan 8.150 nan 0.000 0.477 148 T N -4.554 110.009 114.554 0.015 0.000 2.858 148 T HA 0.473 4.822 4.350 -0.001 0.000 0.285 148 T C 0.310 175.015 174.700 0.008 0.000 1.052 148 T CA 0.341 62.485 62.100 0.073 0.000 1.009 148 T CB 1.411 70.375 68.868 0.159 0.000 1.241 148 T HN 0.310 nan 8.240 nan 0.000 0.542 149 T N -2.068 112.492 114.554 0.010 0.000 3.266 149 T HA 0.333 4.682 4.350 -0.001 0.000 0.278 149 T C 0.672 175.352 174.700 -0.033 0.000 1.010 149 T CA -0.609 61.483 62.100 -0.013 0.000 0.909 149 T CB -0.319 68.546 68.868 -0.004 0.000 1.122 149 T HN 0.706 nan 8.240 nan 0.000 0.536 150 R N 0.511 120.983 120.500 -0.047 0.000 2.700 150 R HA 0.257 4.596 4.340 -0.001 0.000 0.399 150 R C 0.816 177.103 176.300 -0.022 0.000 1.115 150 R CA -0.131 55.918 56.100 -0.085 0.000 1.058 150 R CB 0.083 30.242 30.300 -0.234 0.000 1.389 150 R HN 0.195 nan 8.270 nan 0.000 0.582 151 Q N 0.683 120.476 119.800 -0.012 0.000 2.197 151 Q HA -0.224 4.115 4.340 -0.001 0.000 0.207 151 Q C 1.371 177.403 176.000 0.053 0.000 0.984 151 Q CA 2.239 58.050 55.803 0.014 0.000 0.869 151 Q CB -0.021 28.697 28.738 -0.034 0.000 0.906 151 Q HN 0.532 nan 8.270 nan 0.000 0.426 152 D N -0.215 120.198 120.400 0.021 0.000 2.264 152 D HA -0.170 4.470 4.640 -0.001 0.000 0.208 152 D C 0.741 177.062 176.300 0.035 0.000 0.966 152 D CA 0.841 54.857 54.000 0.026 0.000 0.864 152 D CB -0.028 40.777 40.800 0.008 0.000 0.933 152 D HN 0.142 nan 8.370 nan 0.000 0.499 153 R N -0.954 119.556 120.500 0.017 0.000 2.633 153 R HA 0.293 4.632 4.340 -0.001 0.000 0.348 153 R C -0.966 175.342 176.300 0.013 0.000 1.100 153 R CA -0.391 55.702 56.100 -0.011 0.000 1.068 153 R CB -0.066 30.177 30.300 -0.095 0.000 1.351 153 R HN 0.037 nan 8.270 nan 0.000 0.575 154 F N 0.297 120.216 119.950 -0.052 0.000 2.520 154 F HA 0.779 5.305 4.527 -0.002 0.000 0.322 154 F C -0.491 175.303 175.800 -0.009 0.000 1.103 154 F CA -1.134 56.842 58.000 -0.040 0.000 0.926 154 F CB 1.445 40.394 39.000 -0.086 0.000 1.154 154 F HN 0.063 nan 8.300 nan 0.000 0.453 155 A N 2.735 125.587 122.820 0.052 0.000 2.536 155 A HA 0.770 5.090 4.320 -0.001 0.000 0.293 155 A C -1.174 176.440 177.584 0.050 0.000 1.119 155 A CA -0.387 51.738 52.037 0.147 0.000 0.654 155 A CB 0.679 19.744 19.000 0.107 0.000 1.291 155 A HN 1.145 nan 8.150 nan 0.000 0.439 156 G N -0.820 108.021 108.800 0.067 0.000 2.379 156 G HA2 0.612 4.571 3.960 -0.001 0.000 0.327 156 G HA3 0.612 4.571 3.960 -0.001 0.000 0.327 156 G C -1.496 173.386 174.900 -0.031 0.000 1.145 156 G CA -0.300 44.808 45.100 0.014 0.000 0.905 156 G HN 1.121 nan 8.290 nan 0.000 0.466 157 L N 2.428 123.661 121.223 0.017 0.000 2.442 157 L HA 0.371 4.711 4.340 -0.001 0.000 0.261 157 L C -0.514 176.388 176.870 0.054 0.000 1.000 157 L CA -0.707 54.134 54.840 0.002 0.000 0.882 157 L CB 0.875 43.007 42.059 0.122 0.000 1.207 157 L HN 0.722 nan 8.230 nan 0.000 0.443 158 H N 4.258 123.211 119.070 -0.195 0.000 2.556 158 H HA 0.405 4.960 4.556 -0.002 0.000 0.310 158 H C -1.016 174.172 175.328 -0.233 0.000 1.057 158 H CA -0.593 55.378 56.048 -0.128 0.000 1.264 158 H CB 0.670 30.357 29.762 -0.125 0.000 1.404 158 H HN 0.431 nan 8.280 nan 0.000 0.462 159 F N 3.792 123.646 119.950 -0.159 0.000 2.411 159 F HA 0.342 4.868 4.527 -0.002 0.000 0.324 159 F C -0.389 175.054 175.800 -0.596 0.000 1.086 159 F CA -0.581 57.320 58.000 -0.164 0.000 1.028 159 F CB 0.769 39.750 39.000 -0.032 0.000 1.284 159 F HN 0.389 nan 8.300 nan 0.000 0.501 160 F N 0.281 120.272 119.950 0.068 0.000 2.532 160 F HA 0.322 4.848 4.527 -0.001 0.000 0.321 160 F C 0.062 175.914 175.800 0.088 0.000 1.089 160 F CA -1.217 56.792 58.000 0.015 0.000 0.926 160 F CB 1.092 40.068 39.000 -0.040 0.000 1.168 160 F HN 0.258 nan 8.300 nan 0.000 0.459 161 N N 4.304 123.122 118.700 0.195 0.000 2.430 161 N HA 0.244 4.983 4.740 -0.001 0.000 0.265 161 N C -2.734 172.973 175.510 0.329 0.000 1.100 161 N CA -1.696 51.474 53.050 0.199 0.000 0.961 161 N CB 0.666 39.237 38.487 0.141 0.000 1.075 161 N HN 0.222 nan 8.380 nan 0.000 0.478 162 P HA 0.090 nan 4.420 nan 0.000 0.285 162 P C 0.800 178.184 177.300 0.140 0.000 1.259 162 P CA -0.434 62.776 63.100 0.184 0.000 0.794 162 P CB 1.471 33.300 31.700 0.214 0.000 0.940 163 V N 4.492 124.462 119.914 0.094 0.000 2.332 163 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 163 V C -0.631 175.518 176.094 0.091 0.000 1.055 163 V CA 2.191 64.548 62.300 0.096 0.000 1.038 163 V CB -2.370 29.446 31.823 -0.011 0.000 0.651 163 V HN 0.576 nan 8.190 nan 0.000 0.450 164 P HA -0.037 nan 4.420 nan 0.000 0.231 164 P C 1.284 178.629 177.300 0.074 0.000 1.158 164 P CA 0.946 64.089 63.100 0.072 0.000 0.763 164 P CB 0.115 31.859 31.700 0.073 0.000 0.805 165 V N -2.795 117.169 119.914 0.083 0.000 2.948 165 V HA 0.112 4.231 4.120 -0.001 0.000 0.234 165 V C 0.985 177.119 176.094 0.068 0.000 1.205 165 V CA 0.451 62.791 62.300 0.067 0.000 1.234 165 V CB -0.530 31.332 31.823 0.065 0.000 1.020 165 V HN -0.051 nan 8.190 nan 0.000 0.491 166 M N 1.597 121.256 119.600 0.099 0.000 2.303 166 M HA 0.116 4.595 4.480 -0.001 0.000 0.350 166 M C 0.959 177.309 176.300 0.083 0.000 1.518 166 M CA 0.659 56.013 55.300 0.090 0.000 1.070 166 M CB -0.318 32.382 32.600 0.166 0.000 1.910 166 M HN 0.236 nan 8.290 nan 0.000 0.458 167 K N 1.532 121.945 120.400 0.021 0.000 2.296 167 K HA 0.036 4.355 4.320 -0.001 0.000 0.200 167 K C 0.534 177.137 176.600 0.005 0.000 1.048 167 K CA 0.213 56.513 56.287 0.021 0.000 0.966 167 K CB 0.068 32.570 32.500 0.004 0.000 0.754 167 K HN 0.408 nan 8.250 nan 0.000 0.466 168 L N 1.284 122.458 121.223 -0.082 0.000 2.461 168 L HA 0.077 4.416 4.340 -0.001 0.000 0.272 168 L C -0.703 176.164 176.870 -0.005 0.000 1.197 168 L CA 0.302 55.051 54.840 -0.152 0.000 0.836 168 L CB 1.033 42.799 42.059 -0.489 0.000 1.105 168 L HN -0.248 nan 8.230 nan 0.000 0.477 169 V N 4.639 124.531 119.914 -0.037 0.000 2.577 169 V HA 0.298 4.417 4.120 -0.001 0.000 0.294 169 V C -0.698 175.367 176.094 -0.049 0.000 1.052 169 V CA -0.755 61.470 62.300 -0.125 0.000 0.891 169 V CB 1.618 33.245 31.823 -0.327 0.000 1.017 169 V HN 0.787 nan 8.190 nan 0.000 0.436 170 E N 3.271 123.499 120.200 0.046 0.000 2.229 170 E HA 0.473 4.823 4.350 -0.001 0.000 0.283 170 E C -0.887 175.673 176.600 -0.067 0.000 1.030 170 E CA -0.431 55.992 56.400 0.038 0.000 0.836 170 E CB 2.181 31.967 29.700 0.144 0.000 1.068 170 E HN 0.441 nan 8.360 nan 0.000 0.401 171 V N 5.411 125.313 119.914 -0.020 0.000 2.347 171 V HA 0.259 4.378 4.120 -0.001 0.000 0.280 171 V C -0.335 175.786 176.094 0.046 0.000 1.021 171 V CA -0.618 61.697 62.300 0.025 0.000 0.847 171 V CB 0.540 32.430 31.823 0.111 0.000 0.990 171 V HN 0.514 nan 8.190 nan 0.000 0.444 172 I N 5.587 126.130 120.570 -0.046 0.000 2.354 172 I HA 0.411 4.580 4.170 -0.001 0.000 0.286 172 I C 0.310 176.459 176.117 0.053 0.000 1.007 172 I CA -0.145 61.123 61.300 -0.054 0.000 1.167 172 I CB 1.152 38.997 38.000 -0.259 0.000 1.320 172 I HN 0.449 nan 8.210 nan 0.000 0.458 173 K N 3.910 124.334 120.400 0.039 0.000 2.098 173 K HA 0.643 4.962 4.320 -0.001 0.000 0.261 173 K C 0.282 176.903 176.600 0.036 0.000 0.987 173 K CA -0.677 55.627 56.287 0.027 0.000 0.916 173 K CB 1.436 33.867 32.500 -0.115 0.000 1.039 173 K HN 0.707 nan 8.250 nan 0.000 0.455 174 T N -1.820 112.765 114.554 0.051 0.000 2.937 174 T HA 0.292 4.642 4.350 -0.001 0.000 0.283 174 T C -2.072 172.633 174.700 0.009 0.000 1.012 174 T CA -2.041 60.084 62.100 0.041 0.000 0.997 174 T CB 1.408 70.304 68.868 0.046 0.000 1.136 174 T HN 0.190 nan 8.240 nan 0.000 0.551 175 P HA 0.069 nan 4.420 nan 0.000 0.223 175 P C 1.188 178.483 177.300 -0.009 0.000 1.144 175 P CA 1.062 64.155 63.100 -0.011 0.000 0.783 175 P CB -0.077 31.617 31.700 -0.010 0.000 0.771 176 M N -2.863 116.737 119.600 0.000 0.000 2.501 176 M HA 0.045 4.525 4.480 -0.001 0.000 0.261 176 M C 0.457 176.769 176.300 0.020 0.000 1.129 176 M CA 0.509 55.812 55.300 0.004 0.000 1.126 176 M CB -0.493 32.105 32.600 -0.003 0.000 1.359 176 M HN -0.261 nan 8.290 nan 0.000 0.471 177 T N 2.103 116.678 114.554 0.035 0.000 2.934 177 T HA 0.095 4.444 4.350 -0.001 0.000 0.306 177 T C 0.582 175.309 174.700 0.044 0.000 1.042 177 T CA -0.202 61.933 62.100 0.059 0.000 1.145 177 T CB 0.365 69.281 68.868 0.081 0.000 0.982 177 T HN 0.409 nan 8.240 nan 0.000 0.544 178 S N 2.420 118.154 115.700 0.058 0.000 2.617 178 S HA 0.190 4.659 4.470 -0.001 0.000 0.269 178 S C 1.236 175.893 174.600 0.095 0.000 1.292 178 S CA -0.803 57.430 58.200 0.055 0.000 1.010 178 S CB 1.249 64.478 63.200 0.047 0.000 0.944 178 S HN 0.630 nan 8.310 nan 0.000 0.536 179 Q N 1.420 121.273 119.800 0.088 0.000 2.124 179 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 179 Q C 2.003 178.106 176.000 0.171 0.000 0.977 179 Q CA 2.036 57.926 55.803 0.145 0.000 0.850 179 Q CB -0.421 28.377 28.738 0.099 0.000 0.901 179 Q HN 0.876 nan 8.270 nan 0.000 0.429 180 K N -1.155 119.308 120.400 0.105 0.000 2.032 180 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 180 K C 1.871 178.522 176.600 0.084 0.000 1.048 180 K CA 1.814 58.149 56.287 0.080 0.000 0.927 180 K CB -0.240 32.292 32.500 0.055 0.000 0.712 180 K HN 0.255 nan 8.250 nan 0.000 0.441 181 T N 0.768 115.380 114.554 0.096 0.000 2.746 181 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 181 T C 1.368 176.142 174.700 0.123 0.000 1.039 181 T CA 1.344 63.497 62.100 0.088 0.000 1.142 181 T CB -0.382 68.534 68.868 0.081 0.000 0.866 181 T HN 0.286 nan 8.240 nan 0.000 0.444 182 F N 2.334 122.296 119.950 0.020 0.000 2.069 182 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 182 F C 2.225 178.042 175.800 0.029 0.000 1.113 182 F CA 1.506 59.519 58.000 0.022 0.000 1.214 182 F CB -0.457 38.555 39.000 0.019 0.000 0.978 182 F HN 0.209 nan 8.300 nan 0.000 0.474 183 E N -0.480 119.668 120.200 -0.086 0.000 2.153 183 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 183 E C 2.318 178.839 176.600 -0.131 0.000 0.988 183 E CA 1.328 57.614 56.400 -0.191 0.000 0.811 183 E CB -0.315 29.374 29.700 -0.018 0.000 0.746 183 E HN 0.353 nan 8.360 nan 0.000 0.466 184 S N 1.019 116.692 115.700 -0.045 0.000 2.383 184 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 184 S C 2.013 176.622 174.600 0.016 0.000 1.026 184 S CA 0.738 58.938 58.200 0.001 0.000 0.981 184 S CB -0.091 63.120 63.200 0.019 0.000 0.818 184 S HN 0.191 nan 8.310 nan 0.000 0.472 185 L N 0.825 122.030 121.223 -0.029 0.000 2.109 185 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 185 L C 2.270 179.120 176.870 -0.034 0.000 1.086 185 L CA 0.665 55.519 54.840 0.023 0.000 0.760 185 L CB -0.587 41.473 42.059 0.001 0.000 0.910 185 L HN 0.191 nan 8.230 nan 0.000 0.437 186 V N -0.211 119.559 119.914 -0.240 0.000 2.358 186 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 186 V C 2.102 178.128 176.094 -0.114 0.000 1.047 186 V CA 1.787 63.927 62.300 -0.265 0.000 1.035 186 V CB -0.471 31.065 31.823 -0.478 0.000 0.658 186 V HN 0.435 nan 8.190 nan 0.000 0.452 187 D N -0.424 119.940 120.400 -0.061 0.000 2.144 187 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 187 D C 1.928 178.289 176.300 0.102 0.000 0.984 187 D CA 1.291 55.299 54.000 0.014 0.000 0.834 187 D CB -0.256 40.566 40.800 0.036 0.000 0.955 187 D HN 0.455 nan 8.370 nan 0.000 0.465 188 F N 2.120 122.063 119.950 -0.012 0.000 2.102 188 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 188 F C 2.424 178.234 175.800 0.018 0.000 1.105 188 F CA 1.101 59.118 58.000 0.027 0.000 1.239 188 F CB -0.415 38.590 39.000 0.008 0.000 0.991 188 F HN -0.187 nan 8.300 nan 0.000 0.474 189 S N 0.597 116.236 115.700 -0.103 0.000 2.365 189 S HA -0.256 4.214 4.470 -0.001 0.000 0.225 189 S C 1.935 176.436 174.600 -0.166 0.000 1.039 189 S CA 1.845 59.924 58.200 -0.203 0.000 1.033 189 S CB -0.418 62.701 63.200 -0.135 0.000 0.887 189 S HN 0.421 nan 8.310 nan 0.000 0.447 190 K N 1.207 121.546 120.400 -0.102 0.000 2.148 190 K HA 0.062 4.381 4.320 -0.001 0.000 0.204 190 K C 2.324 178.897 176.600 -0.045 0.000 1.050 190 K CA 1.002 57.246 56.287 -0.072 0.000 0.942 190 K CB -0.265 32.197 32.500 -0.063 0.000 0.724 190 K HN 0.349 nan 8.250 nan 0.000 0.446 191 A N 1.302 124.105 122.820 -0.029 0.000 1.969 191 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 191 A C 1.911 179.513 177.584 0.030 0.000 1.169 191 A CA 1.028 53.097 52.037 0.053 0.000 0.635 191 A CB -0.431 18.698 19.000 0.214 0.000 0.810 191 A HN 0.169 nan 8.150 nan 0.000 0.445 192 L N -1.032 120.104 121.223 -0.146 0.000 2.610 192 L HA 0.148 4.487 4.340 -0.001 0.000 0.232 192 L C 1.568 178.418 176.870 -0.033 0.000 1.149 192 L CA 0.497 55.255 54.840 -0.137 0.000 0.872 192 L CB -0.395 41.486 42.059 -0.295 0.000 0.992 192 L HN 0.572 nan 8.230 nan 0.000 0.447 193 G N 0.112 108.897 108.800 -0.025 0.000 2.160 193 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 193 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 193 G C 0.186 175.088 174.900 0.003 0.000 1.022 193 G CA -0.024 45.074 45.100 -0.003 0.000 0.741 193 G HN 0.176 nan 8.290 nan 0.000 0.508 194 K N -0.549 119.843 120.400 -0.014 0.000 2.245 194 K HA 0.567 4.886 4.320 -0.001 0.000 0.234 194 K C -0.411 176.203 176.600 0.024 0.000 1.021 194 K CA -0.928 55.368 56.287 0.014 0.000 0.898 194 K CB 1.156 33.656 32.500 -0.000 0.000 1.163 194 K HN 0.398 nan 8.250 nan 0.000 0.459 195 H N 2.282 121.315 119.070 -0.062 0.000 2.697 195 H HA 0.263 4.818 4.556 -0.001 0.000 0.270 195 H C -2.185 173.096 175.328 -0.077 0.000 1.188 195 H CA -1.894 54.116 56.048 -0.064 0.000 1.322 195 H CB 0.869 30.596 29.762 -0.059 0.000 1.405 195 H HN 0.165 nan 8.280 nan 0.000 0.502 196 P HA 0.020 nan 4.420 nan 0.000 0.275 196 P C -0.819 176.555 177.300 0.123 0.000 1.227 196 P CA -0.240 62.880 63.100 0.032 0.000 0.781 196 P CB 2.209 33.870 31.700 -0.065 0.000 0.906 197 V N 2.332 122.303 119.914 0.096 0.000 2.482 197 V HA 0.171 4.290 4.120 -0.001 0.000 0.295 197 V C 0.558 176.719 176.094 0.111 0.000 1.026 197 V CA -0.608 61.758 62.300 0.109 0.000 0.856 197 V CB 1.542 33.405 31.823 0.066 0.000 1.001 197 V HN 0.642 nan 8.190 nan 0.000 0.424 198 S N 4.117 119.914 115.700 0.162 0.000 2.510 198 S HA 0.325 4.794 4.470 -0.001 0.000 0.279 198 S C -0.156 174.504 174.600 0.099 0.000 1.284 198 S CA -0.148 58.169 58.200 0.195 0.000 1.059 198 S CB -0.183 63.171 63.200 0.256 0.000 0.901 198 S HN 0.840 nan 8.310 nan 0.000 0.491 199 C N 5.188 124.531 119.300 0.072 0.000 2.707 199 C HA 0.549 5.009 4.460 -0.001 0.000 0.313 199 C C 0.255 175.293 174.990 0.080 0.000 1.209 199 C CA -1.147 57.918 59.018 0.079 0.000 1.635 199 C CB 1.605 29.407 27.740 0.104 0.000 2.206 199 C HN 0.856 nan 8.230 nan 0.000 0.485 200 K N 0.837 121.304 120.400 0.112 0.000 2.219 200 K HA 0.148 4.467 4.320 -0.001 0.000 0.258 200 K C -0.271 176.458 176.600 0.216 0.000 1.008 200 K CA -0.016 56.336 56.287 0.108 0.000 0.928 200 K CB 0.404 32.953 32.500 0.081 0.000 0.983 200 K HN 0.642 nan 8.250 nan 0.000 0.484 201 D N 2.106 122.615 120.400 0.182 0.000 2.558 201 D HA 0.019 4.658 4.640 -0.001 0.000 0.221 201 D C -0.919 175.480 176.300 0.165 0.000 1.143 201 D CA -0.139 54.022 54.000 0.269 0.000 1.010 201 D CB -0.222 40.691 40.800 0.187 0.000 1.068 201 D HN 0.444 nan 8.370 nan 0.000 0.511 202 T N 0.055 114.699 114.554 0.151 0.000 2.908 202 T HA 0.581 4.930 4.350 -0.001 0.000 0.290 202 T C -2.683 171.912 174.700 -0.175 0.000 1.034 202 T CA -2.184 59.911 62.100 -0.009 0.000 1.010 202 T CB 1.860 70.726 68.868 -0.003 0.000 1.068 202 T HN 0.016 nan 8.240 nan 0.000 0.481 203 P HA 0.139 nan 4.420 nan 0.000 0.258 203 P C 1.113 178.175 177.300 -0.398 0.000 1.172 203 P CA 1.123 64.013 63.100 -0.350 0.000 0.762 203 P CB -0.035 31.343 31.700 -0.537 0.000 0.764 204 G N 2.985 111.615 108.800 -0.283 0.000 2.184 204 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 204 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 204 G C 0.428 175.293 174.900 -0.060 0.000 0.975 204 G CA 0.211 45.297 45.100 -0.023 0.000 0.642 204 G HN 0.405 nan 8.290 nan 0.000 0.536 205 F N -1.753 118.282 119.950 0.141 0.000 2.756 205 F HA -0.351 4.175 4.527 -0.002 0.000 0.240 205 F C 2.313 178.191 175.800 0.131 0.000 1.487 205 F CA 1.802 59.885 58.000 0.138 0.000 1.859 205 F CB -1.687 37.436 39.000 0.204 0.000 1.319 205 F HN 0.173 nan 8.300 nan 0.000 0.230 206 I N -1.317 119.497 120.570 0.407 0.000 2.834 206 I HA -0.081 4.088 4.170 -0.001 0.000 0.239 206 I C 1.981 178.235 176.117 0.229 0.000 1.073 206 I CA 0.860 62.301 61.300 0.235 0.000 1.459 206 I CB -0.595 37.504 38.000 0.165 0.000 1.288 206 I HN 0.311 nan 8.210 nan 0.000 0.455 207 V N 1.873 121.960 119.914 0.287 0.000 2.219 207 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 207 V C 2.173 178.461 176.094 0.324 0.000 1.053 207 V CA 2.231 64.693 62.300 0.271 0.000 1.009 207 V CB -1.037 30.990 31.823 0.340 0.000 0.636 207 V HN 0.444 nan 8.190 nan 0.000 0.445 208 N N 0.087 119.051 118.700 0.440 0.000 2.149 208 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 208 N C 1.936 177.689 175.510 0.406 0.000 1.019 208 N CA 1.421 54.723 53.050 0.421 0.000 0.857 208 N CB -0.588 38.170 38.487 0.451 0.000 0.997 208 N HN 0.355 nan 8.380 nan 0.000 0.426 209 R N 1.044 121.706 120.500 0.270 0.000 2.159 209 R HA 0.052 4.391 4.340 -0.001 0.000 0.237 209 R C 1.749 178.122 176.300 0.123 0.000 1.131 209 R CA 1.002 57.153 56.100 0.085 0.000 0.982 209 R CB -0.261 30.026 30.300 -0.023 0.000 0.868 209 R HN 0.289 nan 8.270 nan 0.000 0.453 210 L N -1.340 119.978 121.223 0.159 0.000 2.388 210 L HA 0.130 4.469 4.340 -0.001 0.000 0.209 210 L C 1.833 178.818 176.870 0.192 0.000 1.061 210 L CA 0.021 54.943 54.840 0.135 0.000 0.834 210 L CB -0.368 41.741 42.059 0.083 0.000 1.029 210 L HN 0.150 nan 8.230 nan 0.000 0.473 211 L N -0.087 121.271 121.223 0.225 0.000 2.023 211 L HA -0.064 4.275 4.340 -0.001 0.000 0.205 211 L C 2.347 179.405 176.870 0.314 0.000 1.073 211 L CA 1.637 56.644 54.840 0.277 0.000 0.745 211 L CB -0.316 41.887 42.059 0.239 0.000 0.900 211 L HN -0.109 nan 8.230 nan 0.000 0.435 212 V N 0.582 120.674 119.914 0.297 0.000 2.287 212 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 212 V C -0.087 176.150 176.094 0.239 0.000 1.053 212 V CA 2.323 64.773 62.300 0.251 0.000 1.027 212 V CB -1.865 30.131 31.823 0.288 0.000 0.646 212 V HN 0.362 nan 8.190 nan 0.000 0.447 213 P HA -0.195 nan 4.420 nan 0.000 0.218 213 P C 1.596 178.992 177.300 0.159 0.000 1.148 213 P CA 1.417 64.654 63.100 0.227 0.000 0.822 213 P CB -0.137 31.682 31.700 0.198 0.000 0.784 214 Y N 0.530 120.880 120.300 0.084 0.000 2.181 214 Y HA -0.164 4.385 4.550 -0.002 0.000 0.288 214 Y C 1.873 177.782 175.900 0.015 0.000 1.146 214 Y CA 1.389 59.522 58.100 0.054 0.000 1.164 214 Y CB -1.262 37.239 38.460 0.069 0.000 0.982 214 Y HN -0.195 nan 8.280 nan 0.000 0.515 215 L N -0.487 120.486 121.223 -0.417 0.000 2.083 215 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 215 L C 2.471 179.122 176.870 -0.365 0.000 1.083 215 L CA 1.186 55.693 54.840 -0.554 0.000 0.752 215 L CB -0.568 41.327 42.059 -0.274 0.000 0.899 215 L HN 0.302 nan 8.230 nan 0.000 0.433 216 M N -0.824 118.686 119.600 -0.151 0.000 2.175 216 M HA -0.151 4.328 4.480 -0.001 0.000 0.264 216 M C 2.199 178.455 176.300 -0.073 0.000 1.063 216 M CA 1.456 56.714 55.300 -0.069 0.000 1.119 216 M CB -0.974 31.643 32.600 0.027 0.000 1.377 216 M HN 0.183 nan 8.290 nan 0.000 0.415 217 E N 0.293 120.448 120.200 -0.075 0.000 2.153 217 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 217 E C 2.098 178.660 176.600 -0.064 0.000 0.988 217 E CA 1.303 57.684 56.400 -0.031 0.000 0.811 217 E CB -0.214 29.502 29.700 0.027 0.000 0.746 217 E HN 0.469 nan 8.360 nan 0.000 0.466 218 A N 1.165 123.851 122.820 -0.224 0.000 1.902 218 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 218 A C 2.316 179.855 177.584 -0.075 0.000 1.181 218 A CA 1.128 53.015 52.037 -0.250 0.000 0.623 218 A CB -0.622 17.988 19.000 -0.651 0.000 0.818 218 A HN 0.181 nan 8.150 nan 0.000 0.443 219 I N -0.798 119.672 120.570 -0.167 0.000 2.226 219 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 219 I C 2.732 178.980 176.117 0.219 0.000 1.100 219 I CA 1.366 62.742 61.300 0.127 0.000 1.374 219 I CB -0.388 37.665 38.000 0.088 0.000 1.057 219 I HN 0.302 nan 8.210 nan 0.000 0.413 220 R N 0.549 121.110 120.500 0.101 0.000 2.096 220 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 220 R C 2.378 178.732 176.300 0.089 0.000 1.127 220 R CA 1.144 57.292 56.100 0.081 0.000 0.968 220 R CB -0.473 29.854 30.300 0.045 0.000 0.861 220 R HN 0.396 nan 8.270 nan 0.000 0.440 221 L N 0.274 121.566 121.223 0.115 0.000 2.046 221 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 221 L C 2.435 179.399 176.870 0.157 0.000 1.077 221 L CA 1.399 56.310 54.840 0.118 0.000 0.747 221 L CB -0.301 41.833 42.059 0.126 0.000 0.896 221 L HN 0.144 nan 8.230 nan 0.000 0.432 222 Y N 1.037 121.396 120.300 0.099 0.000 2.200 222 Y HA -0.234 4.314 4.550 -0.002 0.000 0.290 222 Y C 2.324 178.240 175.900 0.026 0.000 1.137 222 Y CA 1.888 60.014 58.100 0.044 0.000 1.163 222 Y CB -0.325 38.151 38.460 0.027 0.000 0.988 222 Y HN 0.299 nan 8.280 nan 0.000 0.518 223 E N -0.140 119.958 120.200 -0.169 0.000 2.204 223 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 223 E C 2.213 178.710 176.600 -0.172 0.000 0.989 223 E CA 0.844 57.085 56.400 -0.265 0.000 0.824 223 E CB -0.171 29.486 29.700 -0.072 0.000 0.756 223 E HN 0.372 nan 8.360 nan 0.000 0.477 224 R N -0.281 120.171 120.500 -0.079 0.000 2.237 224 R HA -0.071 4.268 4.340 -0.001 0.000 0.219 224 R C 1.191 177.455 176.300 -0.060 0.000 1.080 224 R CA 0.942 57.014 56.100 -0.046 0.000 0.995 224 R CB 0.012 30.309 30.300 -0.004 0.000 0.875 224 R HN 0.296 nan 8.270 nan 0.000 0.462 225 G N -0.129 108.615 108.800 -0.093 0.000 2.141 225 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.242 225 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.242 225 G C 0.265 175.159 174.900 -0.010 0.000 0.982 225 G CA 0.442 45.497 45.100 -0.075 0.000 0.662 225 G HN 0.381 nan 8.290 nan 0.000 0.527 226 D N 0.327 120.735 120.400 0.015 0.000 2.178 226 D HA 0.366 5.005 4.640 -0.001 0.000 0.202 226 D C 1.485 177.815 176.300 0.050 0.000 0.974 226 D CA 1.924 55.943 54.000 0.033 0.000 0.841 226 D CB 0.125 40.950 40.800 0.042 0.000 0.953 226 D HN 1.273 nan 8.370 nan 0.000 0.478 227 A N -0.430 122.438 122.820 0.081 0.000 2.601 227 A HA 0.524 4.843 4.320 -0.001 0.000 0.291 227 A C -0.476 177.189 177.584 0.135 0.000 1.075 227 A CA -0.536 51.553 52.037 0.087 0.000 0.671 227 A CB 1.053 20.102 19.000 0.081 0.000 1.277 227 A HN 0.018 nan 8.150 nan 0.000 0.417 228 S N 0.236 115.981 115.700 0.077 0.000 2.617 228 S HA 0.349 4.818 4.470 -0.001 0.000 0.269 228 S C 0.684 175.176 174.600 -0.180 0.000 1.292 228 S CA -0.045 58.170 58.200 0.025 0.000 1.010 228 S CB 0.977 64.178 63.200 0.002 0.000 0.944 228 S HN 0.689 nan 8.310 nan 0.000 0.536 229 K N 0.865 120.908 120.400 -0.596 0.000 2.097 229 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 229 K C 1.885 178.328 176.600 -0.262 0.000 1.049 229 K CA 1.752 57.432 56.287 -1.011 0.000 0.933 229 K CB -0.263 31.241 32.500 -1.659 0.000 0.717 229 K HN 0.625 nan 8.250 nan 0.000 0.442 230 E N 1.137 121.281 120.200 -0.095 0.000 2.051 230 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 230 E C 1.679 178.291 176.600 0.020 0.000 0.991 230 E CA 1.420 57.832 56.400 0.019 0.000 0.799 230 E CB -0.162 29.541 29.700 0.004 0.000 0.748 230 E HN 0.226 nan 8.360 nan 0.000 0.449 231 D N -0.090 120.314 120.400 0.007 0.000 2.178 231 D HA -0.074 4.565 4.640 -0.001 0.000 0.202 231 D C 1.986 178.318 176.300 0.053 0.000 0.974 231 D CA 0.656 54.672 54.000 0.026 0.000 0.841 231 D CB -0.090 40.724 40.800 0.023 0.000 0.953 231 D HN 0.210 nan 8.370 nan 0.000 0.478 232 I N 1.182 121.797 120.570 0.076 0.000 2.252 232 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 232 I C 1.846 178.060 176.117 0.162 0.000 1.102 232 I CA 0.982 62.367 61.300 0.142 0.000 1.385 232 I CB -0.091 38.064 38.000 0.259 0.000 1.064 232 I HN -0.148 nan 8.210 nan 0.000 0.414 233 D N 0.486 120.996 120.400 0.184 0.000 2.097 233 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 233 D C 2.230 178.592 176.300 0.104 0.000 0.984 233 D CA 1.551 55.659 54.000 0.180 0.000 0.826 233 D CB -0.410 40.511 40.800 0.201 0.000 0.973 233 D HN 0.237 nan 8.370 nan 0.000 0.460 234 T N 0.917 115.511 114.554 0.067 0.000 2.684 234 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 234 T C 2.018 176.734 174.700 0.027 0.000 1.036 234 T CA 1.644 63.765 62.100 0.035 0.000 1.148 234 T CB -0.326 68.554 68.868 0.019 0.000 0.863 234 T HN 0.196 nan 8.240 nan 0.000 0.436 235 A N 1.843 124.683 122.820 0.032 0.000 1.883 235 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 235 A C 2.307 179.879 177.584 -0.020 0.000 1.186 235 A CA 1.543 53.587 52.037 0.011 0.000 0.624 235 A CB -0.560 18.455 19.000 0.026 0.000 0.822 235 A HN 0.311 nan 8.150 nan 0.000 0.444 236 M N -0.262 119.340 119.600 0.005 0.000 2.175 236 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 236 M C 1.917 178.146 176.300 -0.119 0.000 1.063 236 M CA 1.496 56.746 55.300 -0.084 0.000 1.119 236 M CB -1.222 31.429 32.600 0.085 0.000 1.377 236 M HN 0.406 nan 8.290 nan 0.000 0.415 237 K N 0.209 120.616 120.400 0.011 0.000 2.025 237 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 237 K C 2.041 178.633 176.600 -0.013 0.000 1.049 237 K CA 1.040 57.347 56.287 0.033 0.000 0.933 237 K CB -0.168 32.365 32.500 0.054 0.000 0.714 237 K HN 0.294 nan 8.250 nan 0.000 0.438 238 L N -0.602 120.608 121.223 -0.022 0.000 2.341 238 L HA 0.025 4.364 4.340 -0.001 0.000 0.214 238 L C 2.294 179.135 176.870 -0.049 0.000 1.115 238 L CA 0.803 55.627 54.840 -0.026 0.000 0.820 238 L CB -0.212 41.838 42.059 -0.015 0.000 0.944 238 L HN 0.302 nan 8.230 nan 0.000 0.452 239 G N -0.734 108.019 108.800 -0.078 0.000 2.576 239 G HA2 0.087 4.046 3.960 -0.001 0.000 0.210 239 G HA3 0.087 4.046 3.960 -0.001 0.000 0.210 239 G C 1.425 176.235 174.900 -0.151 0.000 1.143 239 G CA 0.695 45.738 45.100 -0.095 0.000 0.819 239 G HN 0.348 nan 8.290 nan 0.000 0.534 240 A N -0.505 122.155 122.820 -0.266 0.000 2.390 240 A HA 0.511 4.831 4.320 -0.001 0.000 0.232 240 A C 1.820 179.254 177.584 -0.249 0.000 1.233 240 A CA 1.156 52.950 52.037 -0.405 0.000 0.907 240 A CB -0.149 18.272 19.000 -0.964 0.000 0.967 240 A HN 1.502 nan 8.150 nan 0.000 0.512 241 G N -1.165 107.564 108.800 -0.119 0.000 2.160 241 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.251 241 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.251 241 G C -0.114 174.886 174.900 0.168 0.000 1.008 241 G CA 0.318 45.429 45.100 0.019 0.000 0.724 241 G HN 0.339 nan 8.290 nan 0.000 0.514 242 Y N -0.424 119.870 120.300 -0.010 0.000 2.411 242 Y HA 0.329 4.880 4.550 0.000 0.000 0.333 242 Y C -0.490 175.408 175.900 -0.003 0.000 1.186 242 Y CA -1.858 56.239 58.100 -0.006 0.000 1.381 242 Y CB 0.355 38.824 38.460 0.016 0.000 1.273 242 Y HN -0.013 nan 8.280 nan 0.000 0.546 243 P HA -0.049 nan 4.420 nan 0.000 0.219 243 P C -0.197 177.127 177.300 0.041 0.000 1.150 243 P CA 1.584 64.710 63.100 0.043 0.000 0.814 243 P CB 0.418 32.109 31.700 -0.015 0.000 0.787 244 M N -1.344 118.298 119.600 0.070 0.000 2.457 244 M HA 0.442 4.921 4.480 -0.001 0.000 0.300 244 M C 0.304 176.705 176.300 0.168 0.000 1.141 244 M CA -0.838 54.507 55.300 0.075 0.000 0.901 244 M CB 2.595 35.195 32.600 0.001 0.000 1.687 244 M HN -0.206 nan 8.290 nan 0.000 0.449 245 G N 1.814 110.715 108.800 0.168 0.000 2.636 245 G HA2 0.299 4.258 3.960 -0.001 0.000 0.246 245 G HA3 0.299 4.258 3.960 -0.001 0.000 0.246 245 G C -1.742 173.264 174.900 0.176 0.000 1.216 245 G CA -1.020 44.206 45.100 0.211 0.000 0.854 245 G HN 0.482 nan 8.290 nan 0.000 0.572 246 P HA -0.153 nan 4.420 nan 0.000 0.216 246 P C 1.337 178.446 177.300 -0.318 0.000 1.150 246 P CA 1.345 64.328 63.100 -0.195 0.000 0.837 246 P CB 0.054 31.441 31.700 -0.522 0.000 0.786 247 F N 0.816 120.720 119.950 -0.076 0.000 2.259 247 F HA -0.026 4.499 4.527 -0.002 0.000 0.298 247 F C 2.529 178.442 175.800 0.189 0.000 1.088 247 F CA 1.038 58.953 58.000 -0.141 0.000 1.358 247 F CB -0.975 37.785 39.000 -0.399 0.000 1.040 247 F HN -0.059 nan 8.300 nan 0.000 0.505 248 E N 0.153 120.616 120.200 0.439 0.000 2.072 248 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 248 E C 2.079 178.858 176.600 0.298 0.000 0.985 248 E CA 1.137 57.784 56.400 0.412 0.000 0.801 248 E CB -0.387 29.462 29.700 0.248 0.000 0.750 248 E HN 0.247 nan 8.360 nan 0.000 0.452 249 L N 1.071 122.407 121.223 0.188 0.000 2.093 249 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 249 L C 2.018 179.007 176.870 0.199 0.000 1.085 249 L CA 1.388 56.328 54.840 0.168 0.000 0.755 249 L CB -0.324 41.797 42.059 0.103 0.000 0.904 249 L HN 0.110 nan 8.230 nan 0.000 0.435 250 L N -0.603 120.701 121.223 0.136 0.000 1.989 250 L HA -0.254 4.085 4.340 -0.001 0.000 0.211 250 L C 2.244 179.252 176.870 0.230 0.000 1.071 250 L CA 1.632 56.560 54.840 0.147 0.000 0.749 250 L CB -0.755 41.378 42.059 0.124 0.000 0.890 250 L HN 0.266 nan 8.230 nan 0.000 0.431 251 D N -1.343 119.255 120.400 0.331 0.000 2.178 251 D HA -0.230 4.409 4.640 -0.001 0.000 0.201 251 D C 1.883 178.292 176.300 0.182 0.000 0.980 251 D CA 1.145 55.328 54.000 0.305 0.000 0.842 251 D CB -0.137 40.952 40.800 0.482 0.000 0.948 251 D HN 0.311 nan 8.370 nan 0.000 0.472 252 Y N 0.922 121.268 120.300 0.078 0.000 2.242 252 Y HA -0.154 4.396 4.550 -0.001 0.000 0.291 252 Y C 2.170 178.080 175.900 0.017 0.000 1.137 252 Y CA 0.969 59.080 58.100 0.018 0.000 1.181 252 Y CB -0.102 38.385 38.460 0.045 0.000 0.989 252 Y HN -0.203 nan 8.280 nan 0.000 0.527 253 V N -0.577 119.415 119.914 0.129 0.000 2.488 253 V HA 0.123 4.242 4.120 -0.001 0.000 0.246 253 V C 0.822 176.893 176.094 -0.038 0.000 1.046 253 V CA 1.370 63.690 62.300 0.034 0.000 1.053 253 V CB -0.970 30.902 31.823 0.083 0.000 0.679 253 V HN 0.607 nan 8.190 nan 0.000 0.458 254 G N -0.845 107.948 108.800 -0.012 0.000 3.326 254 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.681 254 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.681 254 G C -0.146 174.698 174.900 -0.093 0.000 1.255 254 G CA -0.298 44.773 45.100 -0.049 0.000 0.976 254 G HN 0.109 nan 8.290 nan 0.000 0.563 255 L N 1.386 122.572 121.223 -0.062 0.000 2.141 255 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 255 L C 2.824 179.479 176.870 -0.358 0.000 1.094 255 L CA 1.734 56.503 54.840 -0.118 0.000 0.763 255 L CB -0.406 41.623 42.059 -0.051 0.000 0.908 255 L HN 0.815 nan 8.230 nan 0.000 0.437 256 D N -0.779 119.252 120.400 -0.616 0.000 2.097 256 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 256 D C 1.852 177.394 176.300 -1.263 0.000 0.984 256 D CA 1.833 55.144 54.000 -1.149 0.000 0.826 256 D CB -0.734 39.075 40.800 -1.653 0.000 0.973 256 D HN 0.124 nan 8.370 nan 0.000 0.460 257 T N 0.449 114.603 114.554 -0.668 0.000 2.720 257 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 257 T C 2.023 176.534 174.700 -0.316 0.000 1.037 257 T CA 2.259 64.151 62.100 -0.347 0.000 1.144 257 T CB -0.619 68.160 68.868 -0.149 0.000 0.864 257 T HN 0.294 nan 8.240 nan 0.000 0.444 258 T N 1.577 115.957 114.554 -0.289 0.000 2.746 258 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 258 T C 1.952 176.501 174.700 -0.251 0.000 1.039 258 T CA 1.237 63.210 62.100 -0.211 0.000 1.142 258 T CB -0.167 68.630 68.868 -0.119 0.000 0.866 258 T HN 0.412 nan 8.240 nan 0.000 0.444 259 K N 0.106 120.298 120.400 -0.348 0.000 2.057 259 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 259 K C 1.892 178.387 176.600 -0.174 0.000 1.049 259 K CA 1.350 57.465 56.287 -0.286 0.000 0.931 259 K CB -0.243 32.032 32.500 -0.375 0.000 0.714 259 K HN 0.234 nan 8.250 nan 0.000 0.440 260 F N 1.461 121.304 119.950 -0.178 0.000 2.171 260 F HA -0.115 4.411 4.527 -0.001 0.000 0.300 260 F C 2.135 177.773 175.800 -0.270 0.000 1.090 260 F CA 0.633 58.521 58.000 -0.186 0.000 1.293 260 F CB -0.721 38.173 39.000 -0.176 0.000 1.013 260 F HN -0.001 nan 8.300 nan 0.000 0.486 261 I N -0.427 120.028 120.570 -0.193 0.000 2.099 261 I HA -0.292 3.877 4.170 -0.001 0.000 0.239 261 I C 2.314 177.980 176.117 -0.752 0.000 1.066 261 I CA 1.331 62.293 61.300 -0.564 0.000 1.324 261 I CB -0.702 36.921 38.000 -0.627 0.000 1.037 261 I HN -0.079 nan 8.210 nan 0.000 0.401 262 V N 0.592 120.247 119.914 -0.431 0.000 2.427 262 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 262 V C 2.051 178.126 176.094 -0.032 0.000 1.051 262 V CA 1.819 64.003 62.300 -0.193 0.000 1.048 262 V CB -0.731 31.070 31.823 -0.036 0.000 0.666 262 V HN 0.399 nan 8.190 nan 0.000 0.456 263 D N 0.858 121.245 120.400 -0.022 0.000 2.117 263 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 263 D C 2.229 178.576 176.300 0.078 0.000 0.987 263 D CA 1.706 55.755 54.000 0.082 0.000 0.829 263 D CB -0.552 40.301 40.800 0.089 0.000 0.961 263 D HN 0.473 nan 8.370 nan 0.000 0.460 264 G N 0.418 109.197 108.800 -0.035 0.000 2.446 264 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 264 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 264 G C 1.306 176.269 174.900 0.105 0.000 1.168 264 G CA 0.522 45.610 45.100 -0.020 0.000 0.771 264 G HN 0.215 nan 8.290 nan 0.000 0.551 265 W N 0.226 121.454 121.300 -0.120 0.000 2.388 265 W HA 0.059 4.718 4.660 -0.002 0.000 0.294 265 W C 2.229 178.679 176.519 -0.115 0.000 1.212 265 W CA 0.660 57.841 57.345 -0.274 0.000 1.271 265 W CB -1.371 27.640 29.460 -0.750 0.000 1.126 265 W HN 0.438 nan 8.180 nan 0.000 0.535 266 H N 0.598 119.762 119.070 0.156 0.000 2.321 266 H HA -0.183 4.373 4.556 -0.001 0.000 0.300 266 H C 2.087 177.486 175.328 0.118 0.000 1.087 266 H CA 2.546 58.700 56.048 0.176 0.000 1.319 266 H CB -0.405 29.444 29.762 0.145 0.000 1.379 266 H HN 0.213 nan 8.280 nan 0.000 0.501 267 E N -0.385 119.824 120.200 0.016 0.000 2.118 267 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 267 E C 2.304 178.877 176.600 -0.044 0.000 0.992 267 E CA 1.327 57.691 56.400 -0.059 0.000 0.804 267 E CB -0.187 29.521 29.700 0.013 0.000 0.741 267 E HN 0.605 nan 8.360 nan 0.000 0.458 268 M N 0.086 119.696 119.600 0.017 0.000 2.200 268 M HA -0.106 4.373 4.480 -0.001 0.000 0.265 268 M C 0.033 176.338 176.300 0.009 0.000 1.066 268 M CA 1.294 56.605 55.300 0.019 0.000 1.127 268 M CB 0.561 33.188 32.600 0.046 0.000 1.379 268 M HN -0.141 nan 8.290 nan 0.000 0.420 269 D N -0.081 120.338 120.400 0.032 0.000 2.586 269 D HA 0.327 4.966 4.640 -0.001 0.000 0.254 269 D C 0.527 176.850 176.300 0.038 0.000 1.248 269 D CA 0.273 54.305 54.000 0.053 0.000 0.843 269 D CB 0.857 41.732 40.800 0.125 0.000 1.332 269 D HN 0.269 nan 8.370 nan 0.000 0.523 270 A N 1.994 124.755 122.820 -0.097 0.000 1.958 270 A HA -0.195 4.124 4.320 -0.001 0.000 0.221 270 A C 1.679 179.273 177.584 0.016 0.000 1.178 270 A CA 1.325 53.231 52.037 -0.219 0.000 0.642 270 A CB -0.002 18.875 19.000 -0.204 0.000 0.816 270 A HN 0.379 nan 8.150 nan 0.000 0.453 271 E N 0.107 120.332 120.200 0.042 0.000 2.478 271 E HA -0.006 4.343 4.350 -0.001 0.000 0.194 271 E C 0.185 176.831 176.600 0.076 0.000 1.045 271 E CA -0.217 56.223 56.400 0.066 0.000 0.868 271 E CB -0.382 29.339 29.700 0.036 0.000 0.885 271 E HN 0.516 nan 8.360 nan 0.000 0.505 272 N N 2.970 121.725 118.700 0.092 0.000 2.452 272 N HA -0.016 4.724 4.740 -0.001 0.000 0.266 272 N C -1.466 174.061 175.510 0.029 0.000 1.209 272 N CA -1.120 51.958 53.050 0.048 0.000 0.929 272 N CB 1.326 39.849 38.487 0.061 0.000 1.063 272 N HN -0.099 nan 8.380 nan 0.000 0.472 273 P HA -0.143 nan 4.420 nan 0.000 0.218 273 P C 1.591 178.855 177.300 -0.059 0.000 1.149 273 P CA 0.935 64.029 63.100 -0.011 0.000 0.817 273 P CB 0.395 32.088 31.700 -0.011 0.000 0.785 274 L N -0.488 120.620 121.223 -0.191 0.000 2.129 274 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 274 L C 1.866 178.599 176.870 -0.227 0.000 1.087 274 L CA 1.394 56.052 54.840 -0.303 0.000 0.757 274 L CB -1.017 40.687 42.059 -0.591 0.000 0.896 274 L HN 0.166 nan 8.230 nan 0.000 0.434 275 H N -0.903 118.268 119.070 0.168 0.000 2.472 275 H HA 0.260 4.815 4.556 -0.001 0.000 0.287 275 H C 0.006 175.393 175.328 0.097 0.000 1.112 275 H CA -0.313 55.860 56.048 0.209 0.000 1.021 275 H CB 0.011 29.974 29.762 0.335 0.000 1.635 275 H HN 0.232 nan 8.280 nan 0.000 0.559 276 Q N 2.908 122.754 119.800 0.076 0.000 2.293 276 Q HA 0.164 4.503 4.340 -0.001 0.000 0.263 276 Q C -2.016 173.908 176.000 -0.126 0.000 1.002 276 Q CA -1.748 53.998 55.803 -0.093 0.000 0.910 276 Q CB 1.378 30.104 28.738 -0.020 0.000 1.185 276 Q HN 0.323 nan 8.270 nan 0.000 0.401 277 P HA -0.047 nan 4.420 nan 0.000 0.268 277 P C -0.381 176.886 177.300 -0.055 0.000 1.208 277 P CA -0.010 63.007 63.100 -0.138 0.000 0.777 277 P CB 0.795 32.390 31.700 -0.175 0.000 0.875 278 S N 2.111 117.806 115.700 -0.008 0.000 2.437 278 S HA 0.399 4.868 4.470 -0.001 0.000 0.305 278 S C -1.739 172.882 174.600 0.035 0.000 1.109 278 S CA -1.881 56.339 58.200 0.034 0.000 1.099 278 S CB 0.797 64.051 63.200 0.090 0.000 1.004 278 S HN 0.152 nan 8.310 nan 0.000 0.475 279 P HA -0.049 nan 4.420 nan 0.000 0.217 279 P C 1.330 178.652 177.300 0.037 0.000 1.150 279 P CA 0.983 64.097 63.100 0.024 0.000 0.832 279 P CB 0.140 31.849 31.700 0.015 0.000 0.787 280 S N -0.583 115.164 115.700 0.079 0.000 2.368 280 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 280 S C 1.767 176.395 174.600 0.046 0.000 1.029 280 S CA 0.928 59.194 58.200 0.110 0.000 0.988 280 S CB -1.105 62.262 63.200 0.278 0.000 0.838 280 S HN 0.061 nan 8.310 nan 0.000 0.462 281 L N 2.691 123.967 121.223 0.088 0.000 2.027 281 L HA -0.009 4.330 4.340 -0.001 0.000 0.206 281 L C 1.674 178.516 176.870 -0.046 0.000 1.074 281 L CA 1.664 56.506 54.840 0.004 0.000 0.745 281 L CB -0.829 41.278 42.059 0.080 0.000 0.898 281 L HN 0.119 nan 8.230 nan 0.000 0.433 282 N N 0.028 118.719 118.700 -0.015 0.000 2.166 282 N HA -0.227 4.512 4.740 -0.001 0.000 0.186 282 N C 1.809 177.312 175.510 -0.011 0.000 1.019 282 N CA 1.396 54.437 53.050 -0.015 0.000 0.856 282 N CB -0.249 38.239 38.487 0.001 0.000 0.993 282 N HN 0.445 nan 8.380 nan 0.000 0.426 283 K N 0.924 121.315 120.400 -0.016 0.000 2.057 283 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 283 K C 2.030 178.606 176.600 -0.038 0.000 1.050 283 K CA 0.654 56.930 56.287 -0.019 0.000 0.935 283 K CB -0.068 32.423 32.500 -0.016 0.000 0.715 283 K HN 0.055 nan 8.250 nan 0.000 0.439 284 L N 0.510 121.682 121.223 -0.085 0.000 2.017 284 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 284 L C 2.381 179.237 176.870 -0.023 0.000 1.073 284 L CA 0.952 55.723 54.840 -0.116 0.000 0.745 284 L CB -0.417 41.477 42.059 -0.275 0.000 0.894 284 L HN 0.045 nan 8.230 nan 0.000 0.432 285 V N 0.106 120.035 119.914 0.024 0.000 2.343 285 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 285 V C 2.713 178.925 176.094 0.197 0.000 1.051 285 V CA 1.830 64.240 62.300 0.183 0.000 1.036 285 V CB -0.866 30.964 31.823 0.011 0.000 0.654 285 V HN 0.498 nan 8.190 nan 0.000 0.451 286 A N -0.438 122.430 122.820 0.079 0.000 2.015 286 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 286 A C 1.963 179.561 177.584 0.023 0.000 1.163 286 A CA 1.483 53.557 52.037 0.061 0.000 0.646 286 A CB -0.355 18.665 19.000 0.033 0.000 0.806 286 A HN 0.668 nan 8.150 nan 0.000 0.448 287 E N -0.091 120.101 120.200 -0.013 0.000 2.465 287 E HA 0.039 4.388 4.350 -0.001 0.000 0.191 287 E C -0.434 176.086 176.600 -0.133 0.000 1.053 287 E CA -0.195 56.170 56.400 -0.058 0.000 0.869 287 E CB -0.027 29.638 29.700 -0.059 0.000 0.977 287 E HN 0.511 nan 8.360 nan 0.000 0.483 288 N N 1.560 120.149 118.700 -0.186 0.000 2.747 288 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 288 N C -0.922 174.180 175.510 -0.679 0.000 1.107 288 N CA 0.951 53.654 53.050 -0.579 0.000 0.707 288 N CB -1.046 37.188 38.487 -0.422 0.000 1.054 288 N HN 0.267 nan 8.380 nan 0.000 0.555 289 K N 0.397 120.580 120.400 -0.362 0.000 2.357 289 K HA 0.255 4.574 4.320 -0.001 0.000 0.251 289 K C 0.168 176.759 176.600 -0.015 0.000 1.069 289 K CA -0.411 55.756 56.287 -0.200 0.000 0.994 289 K CB 0.219 32.651 32.500 -0.113 0.000 1.411 289 K HN -0.047 nan 8.250 nan 0.000 0.450 290 F N 0.967 120.882 119.950 -0.058 0.000 2.765 290 F HA 0.230 4.756 4.527 -0.002 0.000 0.302 290 F C 1.400 177.173 175.800 -0.045 0.000 1.111 290 F CA -0.409 57.544 58.000 -0.077 0.000 1.359 290 F CB -0.133 38.821 39.000 -0.078 0.000 1.097 290 F HN 0.728 nan 8.300 nan 0.000 0.577 291 G N 0.264 109.163 108.800 0.164 0.000 2.378 291 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.198 291 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.198 291 G C 0.886 175.809 174.900 0.038 0.000 1.223 291 G CA -0.330 44.863 45.100 0.155 0.000 1.088 291 G HN 0.034 nan 8.290 nan 0.000 0.530 292 K N 0.945 121.228 120.400 -0.195 0.000 2.103 292 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 292 K C 2.526 179.023 176.600 -0.170 0.000 1.048 292 K CA 1.890 57.919 56.287 -0.429 0.000 0.930 292 K CB -0.255 31.951 32.500 -0.489 0.000 0.716 292 K HN 0.623 nan 8.250 nan 0.000 0.444 293 K N 0.616 120.961 120.400 -0.091 0.000 2.442 293 K HA -0.078 4.241 4.320 -0.001 0.000 0.198 293 K C 1.302 177.904 176.600 0.003 0.000 1.044 293 K CA 1.711 57.975 56.287 -0.038 0.000 0.948 293 K CB -0.069 32.425 32.500 -0.010 0.000 0.762 293 K HN 0.118 nan 8.250 nan 0.000 0.472 294 T N -4.848 109.711 114.554 0.010 0.000 3.043 294 T HA 0.364 4.713 4.350 -0.001 0.000 0.272 294 T C 1.260 175.965 174.700 0.008 0.000 0.990 294 T CA 0.057 62.145 62.100 -0.020 0.000 0.897 294 T CB 0.835 69.632 68.868 -0.117 0.000 1.111 294 T HN 0.383 nan 8.240 nan 0.000 0.529 295 G N 1.074 109.911 108.800 0.062 0.000 2.195 295 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.246 295 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.246 295 G C -0.168 174.899 174.900 0.279 0.000 0.984 295 G CA 0.264 45.455 45.100 0.152 0.000 0.633 295 G HN 0.971 nan 8.290 nan 0.000 0.525 296 E N -1.167 119.177 120.200 0.240 0.000 2.451 296 E HA 0.536 4.885 4.350 -0.001 0.000 0.295 296 E C 0.381 177.086 176.600 0.174 0.000 0.966 296 E CA 0.052 56.596 56.400 0.241 0.000 0.808 296 E CB 0.572 30.325 29.700 0.088 0.000 1.242 296 E HN 0.733 nan 8.360 nan 0.000 0.412 297 G N 2.074 111.010 108.800 0.228 0.000 3.324 297 G HA2 0.170 4.129 3.960 -0.001 0.000 0.188 297 G HA3 0.170 4.129 3.960 -0.001 0.000 0.188 297 G C 0.002 174.881 174.900 -0.035 0.000 1.384 297 G CA -0.245 44.911 45.100 0.092 0.000 0.841 297 G HN 0.415 nan 8.290 nan 0.000 0.758 298 F N 0.199 120.162 119.950 0.021 0.000 2.325 298 F HA 0.317 4.844 4.527 -0.000 0.000 0.299 298 F C 0.597 176.176 175.800 -0.368 0.000 1.090 298 F CA 0.652 58.523 58.000 -0.216 0.000 1.392 298 F CB -0.012 38.787 39.000 -0.335 0.000 1.053 298 F HN 0.002 nan 8.300 nan 0.000 0.521 299 Y N -0.661 119.745 120.300 0.177 0.000 2.621 299 Y HA 0.472 5.021 4.550 -0.002 0.000 0.334 299 Y C -0.043 175.705 175.900 -0.254 0.000 1.074 299 Y CA -1.993 56.048 58.100 -0.097 0.000 1.149 299 Y CB 0.859 39.178 38.460 -0.235 0.000 1.302 299 Y HN -0.381 nan 8.280 nan 0.000 0.501 300 K N 1.051 121.341 120.400 -0.183 0.000 2.159 300 K HA 0.512 4.831 4.320 -0.001 0.000 0.266 300 K C -1.554 174.762 176.600 -0.474 0.000 0.975 300 K CA -0.553 55.619 56.287 -0.192 0.000 0.865 300 K CB 1.190 33.649 32.500 -0.069 0.000 1.087 300 K HN 0.492 nan 8.250 nan 0.000 0.446 301 Y N 0.477 120.823 120.300 0.077 0.000 2.753 301 Y HA 0.310 4.859 4.550 -0.002 0.000 0.324 301 Y C 0.653 176.576 175.900 0.039 0.000 1.147 301 Y CA -1.240 56.896 58.100 0.061 0.000 1.173 301 Y CB 0.515 39.019 38.460 0.074 0.000 1.361 301 Y HN 0.236 nan 8.280 nan 0.000 0.545 302 K N 0.000 120.521 120.400 0.201 0.000 2.780 302 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 302 K CA 0.000 56.353 56.287 0.110 0.000 0.838 302 K CB 0.000 32.556 32.500 0.092 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543