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 1ofy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALEPTDSGA PSAIVMFPVG EKPNPKGAAM KPVVFNHLIH EKKIDNCETC DATA SEQUENCE HHTGDPVSCS TCHTVEGKAE GNYITLDRAM HATNIAKRAK GNTPVSCVSC DATA SEQUENCE HEQQTKERRE CAGCHAIVTP KRDEAWCATC HNITPSMTPE QMQKGINGTL DATA SEQUENCE LPGDNEALAA ETVLAQKTVE PVSPMLAPYK VVIDALADKY EPSNFTHRRH DATA SEQUENCE LTSLMERIKD DKLAQAFHNK PEILCATCHH RSPLSLTPPK CGSCHTKEID DATA SEQUENCE KANPGRPNLM AAYHLQCMGC HKGMDVARPR DTDCTTCHKA APK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 1.831 124.652 122.820 0.001 0.000 2.464 2 A HA 0.938 5.166 4.320 -0.154 0.000 0.268 2 A C -0.436 177.148 177.584 -0.000 0.000 1.244 2 A CA -0.760 51.277 52.037 0.001 0.000 0.871 2 A CB 0.473 19.474 19.000 0.002 0.000 1.400 2 A HN 1.081 nan 8.150 nan 0.000 0.455 3 L N 0.873 122.097 121.223 0.000 0.000 2.436 3 L HA 0.259 4.507 4.340 -0.154 0.000 0.265 3 L C 0.817 177.687 176.870 -0.000 0.000 1.168 3 L CA -0.181 54.658 54.840 -0.002 0.000 0.815 3 L CB 0.774 42.833 42.059 -0.001 0.000 1.109 3 L HN 0.877 nan 8.230 nan 0.000 0.462 4 E N 3.400 123.599 120.200 -0.002 0.000 2.376 4 E HA 0.139 4.397 4.350 -0.154 0.000 0.266 4 E C -2.257 174.345 176.600 0.004 0.000 1.009 4 E CA -1.558 54.842 56.400 0.000 0.000 0.902 4 E CB 0.917 30.615 29.700 -0.002 0.000 0.972 4 E HN 0.234 nan 8.360 nan 0.000 0.439 5 P HA 0.015 nan 4.420 nan 0.000 0.272 5 P C -0.700 176.607 177.300 0.012 0.000 1.223 5 P CA -0.209 62.894 63.100 0.005 0.000 0.784 5 P CB 0.691 32.392 31.700 0.002 0.000 0.923 6 T N -2.034 112.529 114.554 0.015 0.000 2.913 6 T HA 0.215 4.473 4.350 -0.154 0.000 0.287 6 T C 0.685 175.398 174.700 0.021 0.000 1.008 6 T CA -0.457 61.661 62.100 0.030 0.000 1.067 6 T CB 0.625 69.519 68.868 0.043 0.000 0.996 6 T HN 0.156 nan 8.240 nan 0.000 0.513 7 D N 0.976 121.395 120.400 0.032 0.000 2.144 7 D HA -0.081 4.467 4.640 -0.154 0.000 0.200 7 D C 2.384 178.698 176.300 0.022 0.000 0.978 7 D CA 1.699 55.714 54.000 0.025 0.000 0.833 7 D CB -0.397 40.421 40.800 0.031 0.000 0.961 7 D HN 0.738 nan 8.370 nan 0.000 0.470 8 S N -0.920 114.802 115.700 0.036 0.000 2.453 8 S HA 0.072 4.450 4.470 -0.154 0.000 0.231 8 S C 1.919 176.505 174.600 -0.022 0.000 1.005 8 S CA 1.251 59.465 58.200 0.023 0.000 0.949 8 S CB 0.033 63.274 63.200 0.069 0.000 0.774 8 S HN 0.338 nan 8.310 nan 0.000 0.510 9 G N 0.875 109.656 108.800 -0.031 0.000 2.217 9 G HA2 -0.129 3.739 3.960 -0.154 0.000 0.246 9 G HA3 -0.129 3.739 3.960 -0.154 0.000 0.246 9 G C 0.329 175.175 174.900 -0.089 0.000 0.990 9 G CA 0.091 45.161 45.100 -0.049 0.000 0.627 9 G HN 1.311 nan 8.290 nan 0.000 0.522 10 A N 0.954 123.678 122.820 -0.160 0.000 2.366 10 A HA 0.686 4.914 4.320 -0.154 0.000 0.249 10 A C -1.442 176.041 177.584 -0.168 0.000 1.084 10 A CA -0.400 51.478 52.037 -0.265 0.000 0.794 10 A CB 0.118 18.700 19.000 -0.696 0.000 1.034 10 A HN 0.226 nan 8.150 nan 0.000 0.491 11 P HA 0.131 nan 4.420 nan 0.000 0.272 11 P C 0.841 178.138 177.300 -0.004 0.000 1.223 11 P CA -0.036 63.044 63.100 -0.034 0.000 0.784 11 P CB 0.830 32.530 31.700 -0.000 0.000 0.923 12 S N 1.112 116.821 115.700 0.015 0.000 2.368 12 S HA 0.042 4.419 4.470 -0.154 0.000 0.224 12 S C 0.670 175.294 174.600 0.039 0.000 1.029 12 S CA 1.218 59.437 58.200 0.032 0.000 0.988 12 S CB -0.397 62.812 63.200 0.015 0.000 0.838 12 S HN 0.652 nan 8.310 nan 0.000 0.462 13 A N 0.117 122.956 122.820 0.033 0.000 2.475 13 A HA 0.761 4.989 4.320 -0.154 0.000 0.301 13 A C -1.247 176.373 177.584 0.059 0.000 1.059 13 A CA -0.718 51.338 52.037 0.031 0.000 0.710 13 A CB 1.131 20.132 19.000 0.001 0.000 1.288 13 A HN 0.379 nan 8.150 nan 0.000 0.408 14 I N 1.719 122.344 120.570 0.092 0.000 2.534 14 I HA 0.332 4.410 4.170 -0.154 0.000 0.288 14 I C -0.663 175.481 176.117 0.045 0.000 1.077 14 I CA -1.056 60.302 61.300 0.098 0.000 1.051 14 I CB 2.150 40.250 38.000 0.167 0.000 1.234 14 I HN 0.311 nan 8.210 nan 0.000 0.425 15 V N 6.413 126.323 119.914 -0.007 0.000 2.470 15 V HA 0.237 4.265 4.120 -0.154 0.000 0.276 15 V C 0.378 176.329 176.094 -0.237 0.000 1.040 15 V CA 0.052 62.239 62.300 -0.188 0.000 1.008 15 V CB 0.633 32.283 31.823 -0.287 0.000 0.990 15 V HN 0.630 nan 8.190 nan 0.000 0.477 16 M N 5.801 125.228 119.600 -0.288 0.000 2.238 16 M HA 0.559 4.947 4.480 -0.154 0.000 0.350 16 M C -0.981 175.136 176.300 -0.306 0.000 1.138 16 M CA 0.069 55.258 55.300 -0.185 0.000 1.040 16 M CB 1.211 33.734 32.600 -0.128 0.000 1.639 16 M HN 0.426 nan 8.290 nan 0.000 0.451 17 F N 2.569 122.530 119.950 0.019 0.000 2.575 17 F HA 0.538 4.977 4.527 -0.147 0.000 0.330 17 F C -1.781 174.041 175.800 0.037 0.000 1.056 17 F CA -2.068 55.951 58.000 0.032 0.000 0.964 17 F CB 1.079 40.095 39.000 0.027 0.000 1.258 17 F HN 0.376 nan 8.300 nan 0.000 0.484 18 P HA 0.128 nan 4.420 nan 0.000 0.252 18 P C -0.756 176.625 177.300 0.135 0.000 1.727 18 P CA 0.104 63.302 63.100 0.164 0.000 1.134 18 P CB 0.010 31.797 31.700 0.145 0.000 1.876 19 V N 2.806 122.793 119.914 0.122 0.000 2.470 19 V HA 0.560 4.588 4.120 -0.154 0.000 0.276 19 V C 1.181 177.312 176.094 0.062 0.000 1.040 19 V CA 0.482 62.831 62.300 0.083 0.000 1.008 19 V CB 0.548 32.416 31.823 0.077 0.000 0.990 19 V HN 0.673 nan 8.190 nan 0.000 0.477 20 G N 3.333 112.160 108.800 0.046 0.000 2.687 20 G HA2 0.521 4.389 3.960 -0.154 0.000 0.291 20 G HA3 0.521 4.389 3.960 -0.154 0.000 0.291 20 G C 0.073 174.989 174.900 0.026 0.000 1.420 20 G CA -0.231 44.893 45.100 0.040 0.000 0.796 20 G HN 0.564 nan 8.290 nan 0.000 0.485 21 E N -0.107 120.108 120.200 0.026 0.000 2.086 21 E HA 0.046 4.304 4.350 -0.154 0.000 0.190 21 E C 0.336 176.947 176.600 0.018 0.000 0.975 21 E CA 0.298 56.709 56.400 0.018 0.000 0.813 21 E CB 0.087 29.799 29.700 0.021 0.000 0.768 21 E HN 0.244 nan 8.360 nan 0.000 0.457 22 K N 2.628 123.042 120.400 0.024 0.000 2.484 22 K HA 0.095 4.323 4.320 -0.154 0.000 0.280 22 K C -2.302 174.309 176.600 0.018 0.000 1.013 22 K CA -1.218 55.082 56.287 0.022 0.000 1.029 22 K CB 0.106 32.622 32.500 0.027 0.000 0.902 22 K HN -0.056 nan 8.250 nan 0.000 0.481 23 P HA -0.013 nan 4.420 nan 0.000 0.265 23 P C -0.558 176.750 177.300 0.013 0.000 1.193 23 P CA 0.053 63.159 63.100 0.009 0.000 0.765 23 P CB 0.421 32.125 31.700 0.007 0.000 0.823 24 N N 3.380 122.087 118.700 0.012 0.000 2.696 24 N HA 0.153 4.801 4.740 -0.154 0.000 0.308 24 N C -1.783 173.735 175.510 0.014 0.000 1.915 24 N CA -2.032 51.029 53.050 0.018 0.000 0.906 24 N CB 0.379 38.882 38.487 0.027 0.000 1.284 24 N HN 0.169 nan 8.380 nan 0.000 0.488 25 P HA -0.081 nan 4.420 nan 0.000 0.220 25 P C 0.677 177.983 177.300 0.011 0.000 1.148 25 P CA 0.956 64.061 63.100 0.007 0.000 0.803 25 P CB 0.593 32.296 31.700 0.005 0.000 0.782 26 K N -0.945 119.464 120.400 0.014 0.000 2.444 26 K HA 0.246 4.474 4.320 -0.154 0.000 0.193 26 K C 1.017 177.631 176.600 0.023 0.000 1.024 26 K CA 0.520 56.817 56.287 0.017 0.000 1.077 26 K CB -0.483 32.026 32.500 0.015 0.000 0.833 26 K HN 0.108 nan 8.250 nan 0.000 0.517 27 G N 1.008 109.824 108.800 0.027 0.000 2.246 27 G HA2 -0.304 3.563 3.960 -0.154 0.000 0.273 27 G HA3 -0.304 3.563 3.960 -0.154 0.000 0.273 27 G C 0.010 174.935 174.900 0.041 0.000 1.055 27 G CA 0.132 45.256 45.100 0.040 0.000 0.851 27 G HN 0.383 nan 8.290 nan 0.000 0.500 28 A N -0.288 122.553 122.820 0.034 0.000 2.457 28 A HA 0.887 5.115 4.320 -0.154 0.000 0.298 28 A C 0.843 178.448 177.584 0.035 0.000 1.288 28 A CA 1.212 53.267 52.037 0.029 0.000 0.956 28 A CB -0.051 18.963 19.000 0.023 0.000 1.135 28 A HN 2.344 nan 8.150 nan 0.000 0.535 29 A N 3.389 126.229 122.820 0.034 0.000 2.544 29 A HA 0.614 4.842 4.320 -0.154 0.000 0.291 29 A C -0.329 177.265 177.584 0.016 0.000 1.055 29 A CA -0.816 51.243 52.037 0.037 0.000 0.651 29 A CB 0.396 19.440 19.000 0.073 0.000 1.296 29 A HN 0.602 nan 8.150 nan 0.000 0.431 30 M N 1.046 120.638 119.600 -0.015 0.000 2.219 30 M HA 0.162 4.550 4.480 -0.154 0.000 0.307 30 M C 0.524 176.847 176.300 0.039 0.000 1.116 30 M CA 0.497 55.753 55.300 -0.072 0.000 1.181 30 M CB -0.440 31.972 32.600 -0.314 0.000 1.410 30 M HN 0.692 nan 8.290 nan 0.000 0.454 31 K N 1.265 121.697 120.400 0.055 0.000 2.469 31 K HA 0.107 4.334 4.320 -0.154 0.000 0.274 31 K C -2.260 174.431 176.600 0.152 0.000 0.983 31 K CA -0.947 55.396 56.287 0.094 0.000 0.974 31 K CB -0.464 32.083 32.500 0.078 0.000 0.913 31 K HN 0.332 nan 8.250 nan 0.000 0.493 32 P HA 0.048 nan 4.420 nan 0.000 0.274 32 P C -0.894 176.319 177.300 -0.145 0.000 1.246 32 P CA -0.447 62.584 63.100 -0.115 0.000 0.795 32 P CB 0.591 32.038 31.700 -0.422 0.000 1.006 33 V N 2.147 121.924 119.914 -0.228 0.000 2.370 33 V HA 0.164 4.192 4.120 -0.154 0.000 0.283 33 V C 0.059 176.055 176.094 -0.162 0.000 1.023 33 V CA -0.595 61.569 62.300 -0.228 0.000 0.857 33 V CB 1.621 33.261 31.823 -0.305 0.000 0.985 33 V HN 0.205 nan 8.190 nan 0.000 0.443 34 V N 6.315 126.166 119.914 -0.105 0.000 2.368 34 V HA 0.278 4.306 4.120 -0.154 0.000 0.266 34 V C -0.238 175.879 176.094 0.039 0.000 1.045 34 V CA -0.274 62.000 62.300 -0.044 0.000 0.899 34 V CB 0.721 32.515 31.823 -0.048 0.000 1.006 34 V HN 0.684 nan 8.190 nan 0.000 0.470 35 F N 5.503 125.403 119.950 -0.083 0.000 2.411 35 F HA 0.430 4.878 4.527 -0.132 0.000 0.350 35 F C 0.584 176.391 175.800 0.010 0.000 1.114 35 F CA -0.644 57.317 58.000 -0.066 0.000 1.135 35 F CB 0.843 39.774 39.000 -0.114 0.000 1.120 35 F HN 0.453 nan 8.300 nan 0.000 0.495 36 N N 5.492 123.900 118.700 -0.485 0.000 2.555 36 N HA -0.021 4.627 4.740 -0.154 0.000 0.244 36 N C 1.152 176.323 175.510 -0.565 0.000 1.114 36 N CA 0.303 53.144 53.050 -0.349 0.000 0.963 36 N CB -0.185 38.202 38.487 -0.168 0.000 1.276 36 N HN 0.790 nan 8.380 nan 0.000 0.510 37 H N 2.916 121.707 119.070 -0.465 0.000 2.389 37 H HA -0.111 4.357 4.556 -0.146 0.000 0.299 37 H C 1.617 176.892 175.328 -0.089 0.000 1.081 37 H CA 1.072 56.969 56.048 -0.252 0.000 1.345 37 H CB 0.493 30.292 29.762 0.062 0.000 1.393 37 H HN 0.492 nan 8.280 nan 0.000 0.520 38 L N 1.523 122.782 121.223 0.060 0.000 1.971 38 L HA -0.201 4.047 4.340 -0.154 0.000 0.215 38 L C 2.623 179.486 176.870 -0.012 0.000 1.072 38 L CA 2.130 56.998 54.840 0.046 0.000 0.758 38 L CB -0.874 41.194 42.059 0.015 0.000 0.889 38 L HN 0.394 nan 8.230 nan 0.000 0.433 39 I N -3.193 117.332 120.570 -0.074 0.000 2.394 39 I HA -0.194 3.883 4.170 -0.154 0.000 0.251 39 I C 2.196 178.220 176.117 -0.156 0.000 1.136 39 I CA 1.541 62.769 61.300 -0.120 0.000 1.425 39 I CB -0.880 37.018 38.000 -0.171 0.000 1.079 39 I HN 0.254 nan 8.210 nan 0.000 0.425 40 H N 1.414 120.356 119.070 -0.213 0.000 2.389 40 H HA -0.099 4.418 4.556 -0.065 0.000 0.299 40 H C 2.159 177.430 175.328 -0.094 0.000 1.081 40 H CA 1.954 57.908 56.048 -0.157 0.000 1.345 40 H CB -0.150 29.489 29.762 -0.205 0.000 1.393 40 H HN 0.678 nan 8.280 nan 0.000 0.520 41 E N 1.046 121.259 120.200 0.022 0.000 2.208 41 E HA -0.126 4.132 4.350 -0.154 0.000 0.193 41 E C 1.580 178.210 176.600 0.050 0.000 0.988 41 E CA 0.815 57.253 56.400 0.063 0.000 0.828 41 E CB -0.033 29.762 29.700 0.158 0.000 0.763 41 E HN 0.336 nan 8.360 nan 0.000 0.478 42 K N 0.471 120.884 120.400 0.023 0.000 2.148 42 K HA -0.088 4.140 4.320 -0.154 0.000 0.204 42 K C 2.046 178.643 176.600 -0.004 0.000 1.050 42 K CA 1.250 57.541 56.287 0.008 0.000 0.942 42 K CB 0.048 32.542 32.500 -0.009 0.000 0.724 42 K HN -0.090 nan 8.250 nan 0.000 0.446 43 K N 0.379 120.766 120.400 -0.021 0.000 2.211 43 K HA 0.081 4.309 4.320 -0.154 0.000 0.201 43 K C 0.198 176.800 176.600 0.002 0.000 1.052 43 K CA 0.565 56.836 56.287 -0.026 0.000 0.973 43 K CB 0.526 32.983 32.500 -0.071 0.000 0.766 43 K HN -0.062 nan 8.250 nan 0.000 0.466 44 I N 2.531 123.116 120.570 0.025 0.000 2.330 44 I HA 0.059 4.137 4.170 -0.154 0.000 0.289 44 I C 0.470 176.615 176.117 0.047 0.000 1.001 44 I CA -0.348 60.977 61.300 0.042 0.000 1.193 44 I CB 1.177 39.216 38.000 0.066 0.000 1.345 44 I HN 0.161 nan 8.210 nan 0.000 0.461 45 D N 4.837 125.261 120.400 0.039 0.000 2.088 45 D HA -0.201 4.347 4.640 -0.154 0.000 0.191 45 D C 0.757 177.088 176.300 0.052 0.000 0.992 45 D CA 1.450 55.474 54.000 0.039 0.000 0.831 45 D CB -0.111 40.707 40.800 0.030 0.000 0.973 45 D HN 0.426 nan 8.370 nan 0.000 0.447 46 N N 0.188 118.920 118.700 0.053 0.000 2.422 46 N HA 0.030 4.678 4.740 -0.154 0.000 0.264 46 N C 0.791 176.355 175.510 0.090 0.000 1.063 46 N CA -0.400 52.688 53.050 0.063 0.000 0.959 46 N CB 0.843 39.361 38.487 0.052 0.000 1.087 46 N HN 0.071 nan 8.380 nan 0.000 0.483 47 C N 2.410 121.779 119.300 0.115 0.000 2.396 47 C HA -0.175 4.193 4.460 -0.154 0.000 0.277 47 C C 1.957 177.075 174.990 0.214 0.000 1.231 47 C CA 1.332 60.466 59.018 0.193 0.000 1.775 47 C CB -1.075 26.767 27.740 0.171 0.000 2.036 47 C HN 0.883 nan 8.230 nan 0.000 0.484 48 E N 0.255 120.538 120.200 0.138 0.000 2.479 48 E HA -0.032 4.226 4.350 -0.154 0.000 0.193 48 E C 1.308 177.970 176.600 0.102 0.000 1.049 48 E CA 0.702 57.182 56.400 0.134 0.000 0.870 48 E CB -0.381 29.378 29.700 0.098 0.000 0.944 48 E HN 0.464 nan 8.360 nan 0.000 0.492 49 T N 0.410 115.010 114.554 0.077 0.000 2.635 49 T HA -0.217 4.041 4.350 -0.154 0.000 0.267 49 T C 1.774 176.491 174.700 0.027 0.000 1.040 49 T CA 1.769 63.898 62.100 0.048 0.000 1.156 49 T CB -0.366 68.523 68.868 0.036 0.000 0.863 49 T HN 0.436 nan 8.240 nan 0.000 0.430 50 C N 0.127 119.416 119.300 -0.018 0.000 2.564 50 C HA 0.082 4.450 4.460 -0.154 0.000 0.281 50 C C 1.411 176.312 174.990 -0.148 0.000 1.314 50 C CA -0.441 58.489 59.018 -0.146 0.000 1.706 50 C CB -0.852 26.701 27.740 -0.310 0.000 2.109 50 C HN 0.566 nan 8.230 nan 0.000 0.502 51 H N 2.082 121.172 119.070 0.032 0.000 3.195 51 H HA 0.040 4.504 4.556 -0.153 0.000 0.241 51 H C 1.162 176.472 175.328 -0.031 0.000 1.823 51 H CA 0.446 56.482 56.048 -0.020 0.000 1.466 51 H CB -0.571 29.186 29.762 -0.009 0.000 1.819 51 H HN 0.774 nan 8.280 nan 0.000 0.575 52 H N 0.154 119.261 119.070 0.062 0.000 2.521 52 H HA -0.096 4.367 4.556 -0.156 0.000 0.286 52 H C 1.624 176.980 175.328 0.047 0.000 1.034 52 H CA 1.305 57.378 56.048 0.041 0.000 1.278 52 H CB 0.090 29.862 29.762 0.017 0.000 1.386 52 H HN 0.358 nan 8.280 nan 0.000 0.567 53 T N -3.872 110.493 114.554 -0.314 0.000 3.122 53 T HA 0.304 4.562 4.350 -0.154 0.000 0.250 53 T C 1.803 176.466 174.700 -0.061 0.000 1.067 53 T CA 0.142 62.145 62.100 -0.161 0.000 0.966 53 T CB -0.391 68.329 68.868 -0.247 0.000 1.002 53 T HN 0.734 nan 8.240 nan 0.000 0.542 54 G N 1.483 110.271 108.800 -0.020 0.000 2.189 54 G HA2 -0.221 3.647 3.960 -0.154 0.000 0.267 54 G HA3 -0.221 3.647 3.960 -0.154 0.000 0.267 54 G C -0.314 174.566 174.900 -0.033 0.000 0.975 54 G CA 0.224 45.322 45.100 -0.004 0.000 0.644 54 G HN 0.645 nan 8.290 nan 0.000 0.537 55 D N 1.716 122.084 120.400 -0.053 0.000 2.280 55 D HA 0.344 4.891 4.640 -0.154 0.000 0.243 55 D C -2.231 173.999 176.300 -0.117 0.000 1.129 55 D CA -1.122 52.834 54.000 -0.074 0.000 0.848 55 D CB 1.790 42.545 40.800 -0.074 0.000 1.107 55 D HN 0.141 nan 8.370 nan 0.000 0.471 56 P HA 0.021 nan 4.420 nan 0.000 0.230 56 P C -0.349 176.789 177.300 -0.270 0.000 1.791 56 P CA -0.103 62.743 63.100 -0.423 0.000 1.020 56 P CB 0.041 31.565 31.700 -0.293 0.000 1.977 57 V N -2.093 117.745 119.914 -0.127 0.000 3.078 57 V HA 0.538 4.566 4.120 -0.154 0.000 0.311 57 V C 0.130 176.265 176.094 0.069 0.000 1.138 57 V CA -1.208 61.075 62.300 -0.030 0.000 1.007 57 V CB 1.574 33.374 31.823 -0.038 0.000 1.045 57 V HN 0.029 nan 8.190 nan 0.000 0.432 58 S N 0.916 116.644 115.700 0.046 0.000 2.563 58 S HA 0.019 4.396 4.470 -0.154 0.000 0.294 58 S C 1.392 176.017 174.600 0.041 0.000 1.279 58 S CA 0.166 58.398 58.200 0.054 0.000 1.069 58 S CB 0.300 63.522 63.200 0.036 0.000 0.828 58 S HN 0.987 nan 8.310 nan 0.000 0.497 59 C N 2.676 121.997 119.300 0.035 0.000 2.403 59 C HA -0.145 4.223 4.460 -0.154 0.000 0.277 59 C C 2.815 177.852 174.990 0.077 0.000 1.248 59 C CA 1.060 60.120 59.018 0.069 0.000 1.762 59 C CB -1.934 25.831 27.740 0.041 0.000 2.014 59 C HN 1.012 nan 8.230 nan 0.000 0.486 60 S N 1.479 117.208 115.700 0.047 0.000 2.507 60 S HA -0.144 4.234 4.470 -0.154 0.000 0.235 60 S C 1.548 176.154 174.600 0.010 0.000 0.988 60 S CA 1.587 59.817 58.200 0.050 0.000 0.944 60 S CB -1.133 62.098 63.200 0.052 0.000 0.762 60 S HN 0.834 nan 8.310 nan 0.000 0.526 61 T N -1.070 113.477 114.554 -0.012 0.000 2.833 61 T HA -0.076 4.182 4.350 -0.154 0.000 0.269 61 T C 1.745 176.392 174.700 -0.088 0.000 1.054 61 T CA 1.347 63.422 62.100 -0.041 0.000 1.135 61 T CB -0.963 67.880 68.868 -0.042 0.000 0.869 61 T HN 0.590 nan 8.240 nan 0.000 0.466 62 C N -0.230 118.982 119.300 -0.146 0.000 2.964 62 C HA 0.312 4.679 4.460 -0.154 0.000 0.358 62 C C 0.736 175.536 174.990 -0.315 0.000 1.289 62 C CA -0.776 58.080 59.018 -0.269 0.000 1.856 62 C CB -0.533 26.969 27.740 -0.395 0.000 2.488 62 C HN 0.552 nan 8.230 nan 0.000 0.604 63 H N 2.596 121.648 119.070 -0.030 0.000 2.724 63 H HA 0.316 4.780 4.556 -0.153 0.000 0.278 63 H C 0.294 175.618 175.328 -0.007 0.000 1.159 63 H CA 0.357 56.395 56.048 -0.018 0.000 1.254 63 H CB 0.468 30.226 29.762 -0.008 0.000 1.412 63 H HN 0.455 nan 8.280 nan 0.000 0.488 64 T N -1.865 112.738 114.554 0.082 0.000 2.912 64 T HA 0.212 4.469 4.350 -0.154 0.000 0.280 64 T C 1.723 176.473 174.700 0.083 0.000 0.989 64 T CA -0.809 61.330 62.100 0.065 0.000 0.995 64 T CB 1.351 70.238 68.868 0.032 0.000 1.077 64 T HN 0.133 nan 8.240 nan 0.000 0.531 65 V N 1.812 121.772 119.914 0.076 0.000 2.332 65 V HA -0.160 3.868 4.120 -0.154 0.000 0.248 65 V C 2.830 178.973 176.094 0.082 0.000 1.055 65 V CA 2.282 64.631 62.300 0.080 0.000 1.038 65 V CB -0.874 30.993 31.823 0.073 0.000 0.651 65 V HN 1.007 nan 8.190 nan 0.000 0.450 66 E N 0.551 120.799 120.200 0.080 0.000 2.318 66 E HA 0.245 4.502 4.350 -0.154 0.000 0.193 66 E C 1.167 177.845 176.600 0.131 0.000 0.998 66 E CA 0.965 57.421 56.400 0.093 0.000 0.859 66 E CB 0.010 29.760 29.700 0.083 0.000 0.812 66 E HN 0.660 nan 8.360 nan 0.000 0.492 67 G N 1.865 110.733 108.800 0.113 0.000 2.675 67 G HA2 -0.090 3.778 3.960 -0.154 0.000 0.686 67 G HA3 -0.090 3.778 3.960 -0.154 0.000 0.686 67 G C -0.776 174.133 174.900 0.014 0.000 1.215 67 G CA -0.236 44.932 45.100 0.113 0.000 0.777 67 G HN 0.471 nan 8.290 nan 0.000 0.638 68 K N -0.246 119.968 120.400 -0.311 0.000 2.571 68 K HA 0.829 5.057 4.320 -0.154 0.000 0.289 68 K C 1.076 177.049 176.600 -1.045 0.000 1.028 68 K CA -0.063 55.876 56.287 -0.581 0.000 0.895 68 K CB 1.044 33.401 32.500 -0.238 0.000 1.534 68 K HN 1.655 nan 8.250 nan 0.000 0.421 69 A N 0.748 123.085 122.820 -0.805 0.000 1.930 69 A HA -0.107 4.121 4.320 -0.154 0.000 0.217 69 A C 1.596 178.993 177.584 -0.312 0.000 1.175 69 A CA 1.794 53.502 52.037 -0.549 0.000 0.627 69 A CB -0.776 18.123 19.000 -0.169 0.000 0.815 69 A HN 0.813 nan 8.150 nan 0.000 0.443 70 E N -0.460 119.585 120.200 -0.258 0.000 2.265 70 E HA -0.034 4.223 4.350 -0.154 0.000 0.196 70 E C 1.570 178.030 176.600 -0.233 0.000 0.996 70 E CA 1.093 57.377 56.400 -0.194 0.000 0.832 70 E CB -0.232 29.366 29.700 -0.169 0.000 0.756 70 E HN 0.546 nan 8.360 nan 0.000 0.491 71 G N -0.737 107.880 108.800 -0.305 0.000 3.651 71 G HA2 0.042 3.910 3.960 -0.154 0.000 0.279 71 G HA3 0.042 3.910 3.960 -0.154 0.000 0.279 71 G C -0.334 174.488 174.900 -0.130 0.000 1.024 71 G CA -0.251 44.650 45.100 -0.332 0.000 0.813 71 G HN 0.198 nan 8.290 nan 0.000 0.518 72 N N -0.366 118.239 118.700 -0.159 0.000 2.725 72 N HA -0.263 4.385 4.740 -0.154 0.000 0.249 72 N C -0.218 175.372 175.510 0.133 0.000 1.103 72 N CA 0.478 53.527 53.050 -0.003 0.000 0.707 72 N CB -1.092 37.447 38.487 0.086 0.000 1.043 72 N HN 0.521 nan 8.380 nan 0.000 0.553 73 Y N -3.078 117.249 120.300 0.045 0.000 4.604 73 Y HA -0.244 4.214 4.550 -0.153 0.000 0.230 73 Y C 0.422 176.377 175.900 0.091 0.000 1.066 73 Y CA 0.399 58.533 58.100 0.058 0.000 1.990 73 Y CB -1.188 37.295 38.460 0.039 0.000 1.619 73 Y HN 0.272 nan 8.280 nan 0.000 0.649 74 I N 2.237 122.934 120.570 0.212 0.000 2.436 74 I HA 0.056 4.134 4.170 -0.154 0.000 0.289 74 I C 1.255 177.525 176.117 0.255 0.000 1.083 74 I CA 0.178 61.612 61.300 0.223 0.000 1.372 74 I CB 0.171 38.319 38.000 0.247 0.000 1.408 74 I HN 0.208 nan 8.210 nan 0.000 0.516 75 T N 3.379 118.022 114.554 0.148 0.000 2.766 75 T HA 0.162 4.420 4.350 -0.154 0.000 0.295 75 T C 1.301 176.051 174.700 0.084 0.000 1.024 75 T CA -0.659 61.519 62.100 0.131 0.000 1.018 75 T CB 1.228 70.158 68.868 0.104 0.000 1.002 75 T HN 0.411 nan 8.240 nan 0.000 0.532 76 L N 0.859 122.140 121.223 0.096 0.000 1.990 76 L HA -0.098 4.150 4.340 -0.154 0.000 0.213 76 L C 2.295 179.188 176.870 0.040 0.000 1.072 76 L CA 2.529 57.404 54.840 0.059 0.000 0.755 76 L CB -1.324 40.784 42.059 0.081 0.000 0.889 76 L HN 0.988 nan 8.230 nan 0.000 0.432 77 D N -1.048 119.420 120.400 0.114 0.000 2.116 77 D HA -0.298 4.250 4.640 -0.154 0.000 0.193 77 D C 2.315 178.745 176.300 0.216 0.000 0.998 77 D CA 1.667 55.803 54.000 0.227 0.000 0.836 77 D CB -0.122 40.773 40.800 0.158 0.000 0.951 77 D HN 0.241 nan 8.370 nan 0.000 0.449 78 R N 0.246 120.795 120.500 0.082 0.000 2.073 78 R HA 0.061 4.309 4.340 -0.154 0.000 0.234 78 R C 2.057 178.313 176.300 -0.074 0.000 1.134 78 R CA 1.865 57.982 56.100 0.028 0.000 0.952 78 R CB -0.933 29.374 30.300 0.012 0.000 0.850 78 R HN 0.185 nan 8.270 nan 0.000 0.433 79 A N 0.030 122.729 122.820 -0.201 0.000 1.969 79 A HA -0.082 4.145 4.320 -0.154 0.000 0.218 79 A C 1.986 179.397 177.584 -0.288 0.000 1.169 79 A CA 1.590 53.400 52.037 -0.377 0.000 0.635 79 A CB -0.297 18.262 19.000 -0.735 0.000 0.810 79 A HN 0.317 nan 8.150 nan 0.000 0.445 80 M N -1.486 117.944 119.600 -0.283 0.000 2.435 80 M HA 0.066 4.454 4.480 -0.154 0.000 0.265 80 M C 0.961 176.971 176.300 -0.483 0.000 1.104 80 M CA 1.207 56.238 55.300 -0.448 0.000 1.140 80 M CB -0.889 31.353 32.600 -0.597 0.000 1.372 80 M HN 0.620 nan 8.290 nan 0.000 0.456 81 H N -0.914 118.131 119.070 -0.043 0.000 2.893 81 H HA 0.498 4.962 4.556 -0.153 0.000 0.270 81 H C 0.590 175.930 175.328 0.020 0.000 1.095 81 H CA -0.162 55.898 56.048 0.019 0.000 1.186 81 H CB 0.234 30.049 29.762 0.090 0.000 1.562 81 H HN 0.227 nan 8.280 nan 0.000 0.536 82 A N 1.294 124.147 122.820 0.056 0.000 2.565 82 A HA 0.158 4.386 4.320 -0.154 0.000 0.237 82 A C 1.452 179.052 177.584 0.026 0.000 1.053 82 A CA 0.911 52.966 52.037 0.030 0.000 0.755 82 A CB 0.062 19.044 19.000 -0.029 0.000 0.980 82 A HN 0.560 nan 8.150 nan 0.000 0.506 83 T N -1.310 113.264 114.554 0.033 0.000 2.955 83 T HA 0.046 4.304 4.350 -0.154 0.000 0.251 83 T C 0.389 175.091 174.700 0.004 0.000 1.002 83 T CA 0.287 62.402 62.100 0.024 0.000 0.970 83 T CB -0.132 68.760 68.868 0.039 0.000 1.091 83 T HN 0.698 nan 8.240 nan 0.000 0.495 84 N N 2.305 121.005 118.700 0.001 0.000 3.301 84 N HA 0.302 4.950 4.740 -0.154 0.000 0.289 84 N C -0.829 174.673 175.510 -0.014 0.000 1.343 84 N CA -0.529 52.518 53.050 -0.006 0.000 1.136 84 N CB -0.247 38.238 38.487 -0.002 0.000 1.402 84 N HN 0.448 nan 8.380 nan 0.000 0.516 85 I N 0.764 121.319 120.570 -0.024 0.000 2.312 85 I HA 0.289 4.367 4.170 -0.154 0.000 0.291 85 I C 0.642 176.740 176.117 -0.032 0.000 1.031 85 I CA -0.848 60.430 61.300 -0.037 0.000 1.293 85 I CB 1.036 39.000 38.000 -0.059 0.000 1.403 85 I HN 0.262 nan 8.210 nan 0.000 0.484 86 A N 6.215 129.019 122.820 -0.027 0.000 2.477 86 A HA 0.166 4.394 4.320 -0.154 0.000 0.246 86 A C 0.244 177.813 177.584 -0.025 0.000 1.078 86 A CA -0.292 51.733 52.037 -0.021 0.000 0.770 86 A CB 0.150 19.141 19.000 -0.014 0.000 1.011 86 A HN 0.723 nan 8.150 nan 0.000 0.494 87 K N 1.392 121.781 120.400 -0.019 0.000 2.447 87 K HA 0.141 4.369 4.320 -0.154 0.000 0.281 87 K C -0.164 176.428 176.600 -0.014 0.000 1.031 87 K CA 0.194 56.471 56.287 -0.018 0.000 1.019 87 K CB 0.256 32.750 32.500 -0.011 0.000 0.918 87 K HN 0.561 nan 8.250 nan 0.000 0.476 88 R N 3.658 124.148 120.500 -0.016 0.000 2.248 88 R HA 0.173 4.420 4.340 -0.154 0.000 0.328 88 R C 0.710 177.010 176.300 -0.000 0.000 1.067 88 R CA 0.388 56.483 56.100 -0.008 0.000 0.924 88 R CB 0.500 30.794 30.300 -0.010 0.000 1.013 88 R HN 0.831 nan 8.270 nan 0.000 0.454 89 A N 3.097 125.919 122.820 0.003 0.000 2.032 89 A HA -0.148 4.080 4.320 -0.154 0.000 0.221 89 A C 0.322 177.910 177.584 0.008 0.000 1.165 89 A CA 1.480 53.520 52.037 0.005 0.000 0.645 89 A CB -0.022 18.981 19.000 0.005 0.000 0.807 89 A HN 0.445 nan 8.150 nan 0.000 0.453 90 K N -2.716 117.690 120.400 0.011 0.000 2.525 90 K HA 0.530 4.757 4.320 -0.154 0.000 0.254 90 K C 0.006 176.619 176.600 0.020 0.000 0.934 90 K CA 0.525 56.820 56.287 0.014 0.000 0.802 90 K CB 1.785 34.293 32.500 0.014 0.000 1.295 90 K HN 0.986 nan 8.250 nan 0.000 0.433 91 G N 2.055 110.869 108.800 0.023 0.000 2.782 91 G HA2 -0.246 3.621 3.960 -0.154 0.000 0.228 91 G HA3 -0.246 3.621 3.960 -0.154 0.000 0.228 91 G C -1.035 173.887 174.900 0.036 0.000 1.372 91 G CA -0.855 44.265 45.100 0.034 0.000 0.862 91 G HN 0.588 nan 8.290 nan 0.000 0.547 92 N N 0.483 119.216 118.700 0.056 0.000 2.483 92 N HA 0.360 5.008 4.740 -0.154 0.000 0.264 92 N C 0.338 175.859 175.510 0.017 0.000 1.197 92 N CA 0.535 53.620 53.050 0.058 0.000 0.927 92 N CB 0.771 39.329 38.487 0.119 0.000 1.065 92 N HN 0.632 nan 8.380 nan 0.000 0.461 93 T N 4.099 118.646 114.554 -0.011 0.000 2.728 93 T HA 0.304 4.562 4.350 -0.154 0.000 0.296 93 T C -2.059 172.577 174.700 -0.107 0.000 0.940 93 T CA -0.994 61.069 62.100 -0.060 0.000 1.013 93 T CB 0.847 69.690 68.868 -0.042 0.000 0.912 93 T HN 0.299 nan 8.240 nan 0.000 0.484 94 P HA 0.314 nan 4.420 nan 0.000 0.272 94 P C -0.626 176.569 177.300 -0.175 0.000 1.230 94 P CA -0.574 62.323 63.100 -0.338 0.000 0.788 94 P CB 0.452 31.735 31.700 -0.696 0.000 0.949 95 V N -1.687 118.148 119.914 -0.131 0.000 2.960 95 V HA 0.837 4.865 4.120 -0.154 0.000 0.315 95 V C -0.082 175.923 176.094 -0.148 0.000 1.087 95 V CA -0.822 61.407 62.300 -0.117 0.000 0.982 95 V CB 1.592 33.361 31.823 -0.090 0.000 1.039 95 V HN 0.683 nan 8.190 nan 0.000 0.437 96 S N 0.995 116.602 115.700 -0.155 0.000 2.747 96 S HA 0.363 4.741 4.470 -0.154 0.000 0.300 96 S C 1.074 175.524 174.600 -0.250 0.000 1.121 96 S CA 0.037 58.119 58.200 -0.197 0.000 0.995 96 S CB 1.082 64.189 63.200 -0.155 0.000 1.113 96 S HN 1.038 nan 8.310 nan 0.000 0.547 97 C N 0.441 119.549 119.300 -0.320 0.000 2.413 97 C HA -0.049 4.319 4.460 -0.154 0.000 0.276 97 C C 2.675 177.374 174.990 -0.485 0.000 1.236 97 C CA 0.581 59.334 59.018 -0.441 0.000 1.735 97 C CB -1.694 25.816 27.740 -0.382 0.000 2.031 97 C HN 0.743 nan 8.230 nan 0.000 0.474 98 V N 1.977 121.764 119.914 -0.213 0.000 2.379 98 V HA -0.152 3.876 4.120 -0.154 0.000 0.245 98 V C 2.723 178.798 176.094 -0.032 0.000 1.044 98 V CA 2.390 64.675 62.300 -0.025 0.000 1.036 98 V CB -0.913 31.021 31.823 0.185 0.000 0.664 98 V HN 0.757 nan 8.190 nan 0.000 0.453 99 S N -0.844 114.821 115.700 -0.059 0.000 2.399 99 S HA -0.261 4.117 4.470 -0.154 0.000 0.231 99 S C 2.064 176.634 174.600 -0.051 0.000 1.022 99 S CA 1.617 59.793 58.200 -0.039 0.000 0.983 99 S CB -1.094 62.077 63.200 -0.048 0.000 0.803 99 S HN 0.603 nan 8.310 nan 0.000 0.480 100 C N 1.878 121.117 119.300 -0.102 0.000 2.466 100 C HA 0.062 4.430 4.460 -0.154 0.000 0.278 100 C C 2.512 177.519 174.990 0.028 0.000 1.288 100 C CA 0.992 59.979 59.018 -0.052 0.000 1.722 100 C CB -1.638 26.064 27.740 -0.063 0.000 2.017 100 C HN 0.742 nan 8.230 nan 0.000 0.488 101 H N -0.118 118.921 119.070 -0.051 0.000 2.352 101 H HA -0.127 4.362 4.556 -0.112 0.000 0.299 101 H C 2.269 177.518 175.328 -0.132 0.000 1.097 101 H CA 1.609 57.590 56.048 -0.112 0.000 1.311 101 H CB 0.030 29.677 29.762 -0.193 0.000 1.377 101 H HN 0.464 nan 8.280 nan 0.000 0.504 102 E N 0.974 121.194 120.200 0.032 0.000 2.077 102 E HA -0.164 4.094 4.350 -0.154 0.000 0.193 102 E C 2.211 178.791 176.600 -0.033 0.000 0.989 102 E CA 0.899 57.287 56.400 -0.020 0.000 0.800 102 E CB -0.165 29.540 29.700 0.008 0.000 0.746 102 E HN 0.618 nan 8.360 nan 0.000 0.452 103 Q N 0.153 119.943 119.800 -0.015 0.000 2.135 103 Q HA -0.177 4.070 4.340 -0.154 0.000 0.204 103 Q C 2.192 178.179 176.000 -0.021 0.000 0.981 103 Q CA 1.016 56.810 55.803 -0.014 0.000 0.856 103 Q CB -0.047 28.686 28.738 -0.009 0.000 0.902 103 Q HN 0.260 nan 8.270 nan 0.000 0.425 104 Q N -0.272 119.514 119.800 -0.023 0.000 2.096 104 Q HA -0.168 4.080 4.340 -0.154 0.000 0.204 104 Q C 2.329 178.288 176.000 -0.068 0.000 0.982 104 Q CA 2.105 57.886 55.803 -0.037 0.000 0.850 104 Q CB -0.705 28.009 28.738 -0.040 0.000 0.901 104 Q HN 0.588 nan 8.270 nan 0.000 0.422 105 T N -1.501 112.975 114.554 -0.129 0.000 2.915 105 T HA -0.041 4.216 4.350 -0.154 0.000 0.269 105 T C 1.601 176.269 174.700 -0.052 0.000 1.071 105 T CA 0.781 62.764 62.100 -0.196 0.000 1.132 105 T CB 0.155 68.726 68.868 -0.495 0.000 0.878 105 T HN -0.058 nan 8.240 nan 0.000 0.479 106 K N 1.153 121.536 120.400 -0.028 0.000 2.211 106 K HA 0.238 4.466 4.320 -0.154 0.000 0.201 106 K C 2.162 178.768 176.600 0.010 0.000 1.052 106 K CA 0.796 57.087 56.287 0.007 0.000 0.973 106 K CB -0.046 32.457 32.500 0.004 0.000 0.766 106 K HN 0.595 nan 8.250 nan 0.000 0.466 107 E N 0.065 120.265 120.200 -0.000 0.000 2.364 107 E HA 0.063 4.321 4.350 -0.154 0.000 0.196 107 E C -0.066 176.537 176.600 0.006 0.000 0.990 107 E CA 0.081 56.483 56.400 0.003 0.000 0.886 107 E CB 0.429 30.129 29.700 -0.000 0.000 0.866 107 E HN 0.055 nan 8.360 nan 0.000 0.493 108 R N 1.268 121.771 120.500 0.005 0.000 2.229 108 R HA 0.283 4.531 4.340 -0.154 0.000 0.328 108 R C 0.898 177.212 176.300 0.024 0.000 1.009 108 R CA -0.266 55.840 56.100 0.010 0.000 0.864 108 R CB 1.207 31.508 30.300 0.003 0.000 1.085 108 R HN -0.007 nan 8.270 nan 0.000 0.453 109 R N 2.698 123.211 120.500 0.022 0.000 2.117 109 R HA -0.201 4.047 4.340 -0.154 0.000 0.243 109 R C 1.520 177.843 176.300 0.039 0.000 1.143 109 R CA 2.069 58.186 56.100 0.028 0.000 0.968 109 R CB 0.169 30.479 30.300 0.017 0.000 0.863 109 R HN 0.688 nan 8.270 nan 0.000 0.444 110 E N -0.272 119.950 120.200 0.037 0.000 2.338 110 E HA -0.142 4.116 4.350 -0.154 0.000 0.197 110 E C 1.511 178.160 176.600 0.083 0.000 1.007 110 E CA 1.173 57.602 56.400 0.049 0.000 0.849 110 E CB -0.244 29.479 29.700 0.038 0.000 0.774 110 E HN 0.477 nan 8.360 nan 0.000 0.506 111 C N 0.539 119.894 119.300 0.091 0.000 2.609 111 C HA 0.481 4.849 4.460 -0.154 0.000 0.305 111 C C 2.678 177.782 174.990 0.190 0.000 1.319 111 C CA 0.220 59.333 59.018 0.158 0.000 1.793 111 C CB -0.253 27.537 27.740 0.082 0.000 2.260 111 C HN 0.527 nan 8.230 nan 0.000 0.535 112 A N 1.221 124.110 122.820 0.115 0.000 2.209 112 A HA 0.283 4.511 4.320 -0.154 0.000 0.212 112 A C 2.104 179.749 177.584 0.101 0.000 1.158 112 A CA 1.537 53.640 52.037 0.110 0.000 0.742 112 A CB -0.742 18.297 19.000 0.065 0.000 0.790 112 A HN 0.555 nan 8.150 nan 0.000 0.472 113 G N -0.587 108.268 108.800 0.092 0.000 2.456 113 G HA2 -0.179 3.688 3.960 -0.154 0.000 0.213 113 G HA3 -0.179 3.688 3.960 -0.154 0.000 0.213 113 G C 1.567 176.493 174.900 0.044 0.000 1.215 113 G CA 1.170 46.312 45.100 0.070 0.000 0.805 113 G HN 0.467 nan 8.290 nan 0.000 0.537 114 C N 0.220 119.536 119.300 0.028 0.000 2.413 114 C HA -0.043 4.325 4.460 -0.154 0.000 0.276 114 C C 2.468 177.380 174.990 -0.130 0.000 1.236 114 C CA 0.747 59.720 59.018 -0.075 0.000 1.735 114 C CB -1.207 26.451 27.740 -0.136 0.000 2.031 114 C HN 0.487 nan 8.230 nan 0.000 0.474 115 H N 0.147 119.238 119.070 0.036 0.000 2.559 115 H HA 0.061 4.526 4.556 -0.151 0.000 0.273 115 H C 2.195 177.534 175.328 0.018 0.000 1.000 115 H CA 1.091 57.159 56.048 0.032 0.000 1.195 115 H CB -0.131 29.657 29.762 0.043 0.000 1.368 115 H HN 0.535 nan 8.280 nan 0.000 0.592 116 A N 1.081 123.948 122.820 0.079 0.000 2.066 116 A HA -0.021 4.207 4.320 -0.154 0.000 0.218 116 A C 2.202 179.794 177.584 0.014 0.000 1.157 116 A CA 0.907 52.971 52.037 0.045 0.000 0.670 116 A CB -0.352 18.668 19.000 0.033 0.000 0.804 116 A HN 0.504 nan 8.150 nan 0.000 0.453 117 I N -4.811 115.753 120.570 -0.009 0.000 4.403 117 I HA 0.316 4.394 4.170 -0.154 0.000 0.331 117 I C -0.162 175.947 176.117 -0.013 0.000 1.327 117 I CA -0.319 60.972 61.300 -0.015 0.000 1.175 117 I CB 0.437 38.418 38.000 -0.032 0.000 1.165 117 I HN -0.168 nan 8.210 nan 0.000 0.413 118 V N 2.513 122.395 119.914 -0.053 0.000 2.637 118 V HA 0.153 4.181 4.120 -0.154 0.000 0.296 118 V C 0.330 176.409 176.094 -0.024 0.000 1.046 118 V CA 0.619 62.883 62.300 -0.060 0.000 1.066 118 V CB 1.068 32.783 31.823 -0.180 0.000 0.968 118 V HN 0.358 nan 8.190 nan 0.000 0.483 119 T N 6.862 121.397 114.554 -0.031 0.000 2.772 119 T HA 0.453 4.711 4.350 -0.154 0.000 0.288 119 T C -2.392 172.274 174.700 -0.055 0.000 0.994 119 T CA -0.863 61.207 62.100 -0.050 0.000 0.951 119 T CB 1.400 70.219 68.868 -0.082 0.000 0.933 119 T HN 0.523 nan 8.240 nan 0.000 0.447 120 P HA 0.341 nan 4.420 nan 0.000 0.275 120 P C 0.611 177.818 177.300 -0.156 0.000 1.227 120 P CA -0.564 62.476 63.100 -0.100 0.000 0.781 120 P CB 1.051 32.653 31.700 -0.165 0.000 0.906 121 K N 1.419 121.748 120.400 -0.119 0.000 2.167 121 K HA -0.000 4.228 4.320 -0.154 0.000 0.203 121 K C 0.262 176.749 176.600 -0.187 0.000 1.052 121 K CA 0.315 56.539 56.287 -0.106 0.000 0.956 121 K CB -0.105 32.383 32.500 -0.020 0.000 0.735 121 K HN 0.353 nan 8.250 nan 0.000 0.451 122 R N 1.974 122.261 120.500 -0.355 0.000 3.336 122 R HA -0.136 4.112 4.340 -0.154 0.000 0.260 122 R C -0.703 175.611 176.300 0.024 0.000 1.032 122 R CA 0.792 56.601 56.100 -0.486 0.000 0.693 122 R CB -1.713 28.173 30.300 -0.690 0.000 1.134 122 R HN 0.487 nan 8.270 nan 0.000 0.433 123 D N -1.451 119.044 120.400 0.158 0.000 2.564 123 D HA 0.125 4.672 4.640 -0.154 0.000 0.273 123 D C 0.904 177.352 176.300 0.246 0.000 1.192 123 D CA -0.579 53.520 54.000 0.165 0.000 1.080 123 D CB 0.277 41.143 40.800 0.110 0.000 1.160 123 D HN 0.077 nan 8.370 nan 0.000 0.607 124 E N -0.545 119.752 120.200 0.162 0.000 2.097 124 E HA -0.218 4.040 4.350 -0.154 0.000 0.196 124 E C 1.942 178.638 176.600 0.160 0.000 1.000 124 E CA 1.601 58.085 56.400 0.140 0.000 0.804 124 E CB -0.288 29.463 29.700 0.085 0.000 0.740 124 E HN 0.559 nan 8.360 nan 0.000 0.454 125 A N 0.792 123.710 122.820 0.164 0.000 1.972 125 A HA -0.195 4.033 4.320 -0.154 0.000 0.219 125 A C 1.806 179.512 177.584 0.203 0.000 1.169 125 A CA 1.258 53.383 52.037 0.148 0.000 0.635 125 A CB -0.875 18.207 19.000 0.137 0.000 0.810 125 A HN 0.470 nan 8.150 nan 0.000 0.446 126 W N 0.462 121.832 121.300 0.117 0.000 2.353 126 W HA -0.259 4.311 4.660 -0.150 0.000 0.319 126 W C 2.444 179.082 176.519 0.199 0.000 1.207 126 W CA 2.064 59.530 57.345 0.201 0.000 1.291 126 W CB -0.864 28.730 29.460 0.225 0.000 1.159 126 W HN 0.393 nan 8.180 nan 0.000 0.478 127 C N 0.544 119.988 119.300 0.240 0.000 2.413 127 C HA -0.117 4.251 4.460 -0.154 0.000 0.276 127 C C 2.890 177.926 174.990 0.076 0.000 1.248 127 C CA 1.473 60.550 59.018 0.099 0.000 1.742 127 C CB -1.954 25.875 27.740 0.149 0.000 2.017 127 C HN 0.477 nan 8.230 nan 0.000 0.481 128 A N 0.415 123.266 122.820 0.053 0.000 2.168 128 A HA -0.070 4.157 4.320 -0.154 0.000 0.215 128 A C 2.084 179.619 177.584 -0.081 0.000 1.152 128 A CA 1.881 53.932 52.037 0.023 0.000 0.716 128 A CB -0.806 18.208 19.000 0.023 0.000 0.794 128 A HN 0.599 nan 8.150 nan 0.000 0.465 129 T N -0.933 113.500 114.554 -0.200 0.000 2.788 129 T HA -0.178 4.079 4.350 -0.154 0.000 0.268 129 T C 1.805 176.318 174.700 -0.312 0.000 1.044 129 T CA 1.790 63.646 62.100 -0.407 0.000 1.139 129 T CB -0.447 67.832 68.868 -0.983 0.000 0.867 129 T HN 0.638 nan 8.240 nan 0.000 0.454 130 C N -0.136 119.022 119.300 -0.237 0.000 2.543 130 C HA 0.128 4.496 4.460 -0.154 0.000 0.289 130 C C 1.315 176.159 174.990 -0.243 0.000 1.368 130 C CA -0.576 58.308 59.018 -0.223 0.000 1.778 130 C CB -0.713 26.865 27.740 -0.270 0.000 2.155 130 C HN 0.536 nan 8.230 nan 0.000 0.529 131 H N 3.542 122.565 119.070 -0.079 0.000 3.356 131 H HA 0.079 4.546 4.556 -0.148 0.000 0.260 131 H C 0.145 175.440 175.328 -0.055 0.000 1.570 131 H CA 0.570 56.586 56.048 -0.054 0.000 1.547 131 H CB -0.486 29.260 29.762 -0.026 0.000 1.774 131 H HN 0.666 nan 8.280 nan 0.000 0.542 132 N N 1.659 120.352 118.700 -0.011 0.000 2.387 132 N HA -0.009 4.639 4.740 -0.154 0.000 0.259 132 N C -0.134 175.356 175.510 -0.033 0.000 1.369 132 N CA -0.505 52.527 53.050 -0.030 0.000 0.867 132 N CB -0.132 38.313 38.487 -0.069 0.000 1.341 132 N HN 0.153 nan 8.380 nan 0.000 0.495 133 I N 1.774 122.327 120.570 -0.029 0.000 2.872 133 I HA 0.047 4.125 4.170 -0.154 0.000 0.291 133 I C 0.963 177.074 176.117 -0.009 0.000 1.216 133 I CA 0.317 61.598 61.300 -0.031 0.000 1.424 133 I CB 0.769 38.753 38.000 -0.027 0.000 1.351 133 I HN 0.284 nan 8.210 nan 0.000 0.592 134 T N 7.620 122.170 114.554 -0.006 0.000 2.903 134 T HA 0.191 4.449 4.350 -0.154 0.000 0.314 134 T C -1.653 173.056 174.700 0.015 0.000 1.078 134 T CA -0.796 61.306 62.100 0.004 0.000 1.114 134 T CB 0.768 69.640 68.868 0.007 0.000 0.987 134 T HN 0.556 nan 8.240 nan 0.000 0.548 135 P HA 0.081 nan 4.420 nan 0.000 0.225 135 P C 1.314 178.629 177.300 0.024 0.000 1.156 135 P CA 0.480 63.591 63.100 0.020 0.000 0.787 135 P CB 0.072 31.781 31.700 0.015 0.000 0.802 136 S N -0.785 114.929 115.700 0.024 0.000 2.515 136 S HA -0.016 4.362 4.470 -0.154 0.000 0.231 136 S C 1.018 175.640 174.600 0.037 0.000 0.987 136 S CA 0.173 58.389 58.200 0.026 0.000 0.936 136 S CB -0.796 62.418 63.200 0.023 0.000 0.766 136 S HN 0.220 nan 8.310 nan 0.000 0.528 137 M N 3.602 123.230 119.600 0.046 0.000 2.252 137 M HA 0.019 4.407 4.480 -0.154 0.000 0.348 137 M C 0.433 176.770 176.300 0.061 0.000 1.334 137 M CA 0.300 55.641 55.300 0.068 0.000 1.071 137 M CB 0.461 33.118 32.600 0.094 0.000 1.763 137 M HN 0.269 nan 8.290 nan 0.000 0.452 138 T N 2.356 116.946 114.554 0.059 0.000 2.934 138 T HA 0.476 4.734 4.350 -0.154 0.000 0.283 138 T C -2.211 172.519 174.700 0.050 0.000 1.005 138 T CA -1.735 60.391 62.100 0.044 0.000 1.041 138 T CB 1.088 69.975 68.868 0.031 0.000 1.042 138 T HN 0.485 nan 8.240 nan 0.000 0.505 139 P HA -0.058 nan 4.420 nan 0.000 0.218 139 P C 1.070 178.382 177.300 0.021 0.000 1.148 139 P CA 1.015 64.136 63.100 0.035 0.000 0.822 139 P CB 0.079 31.794 31.700 0.025 0.000 0.784 140 E N -0.240 119.968 120.200 0.013 0.000 2.031 140 E HA -0.194 4.064 4.350 -0.154 0.000 0.193 140 E C 2.178 178.766 176.600 -0.019 0.000 0.994 140 E CA 1.203 57.601 56.400 -0.004 0.000 0.800 140 E CB -0.881 28.818 29.700 -0.002 0.000 0.752 140 E HN 0.370 nan 8.360 nan 0.000 0.447 141 Q N -0.212 119.588 119.800 0.001 0.000 2.096 141 Q HA -0.215 4.033 4.340 -0.154 0.000 0.204 141 Q C 2.199 178.163 176.000 -0.061 0.000 0.982 141 Q CA 1.562 57.359 55.803 -0.010 0.000 0.850 141 Q CB -0.257 28.517 28.738 0.061 0.000 0.901 141 Q HN 0.222 nan 8.270 nan 0.000 0.422 142 M N 0.713 120.333 119.600 0.033 0.000 2.082 142 M HA -0.232 4.156 4.480 -0.154 0.000 0.258 142 M C 1.906 178.149 176.300 -0.094 0.000 1.069 142 M CA 1.748 57.083 55.300 0.058 0.000 1.102 142 M CB -0.168 32.503 32.600 0.118 0.000 1.336 142 M HN 0.026 nan 8.290 nan 0.000 0.404 143 Q N 0.137 119.897 119.800 -0.067 0.000 2.050 143 Q HA -0.186 4.061 4.340 -0.154 0.000 0.202 143 Q C 2.230 178.139 176.000 -0.151 0.000 0.980 143 Q CA 1.826 57.580 55.803 -0.080 0.000 0.840 143 Q CB -0.540 28.171 28.738 -0.045 0.000 0.898 143 Q HN 0.585 nan 8.270 nan 0.000 0.424 144 K N -0.308 119.987 120.400 -0.175 0.000 2.032 144 K HA -0.120 4.108 4.320 -0.154 0.000 0.209 144 K C 2.126 178.499 176.600 -0.379 0.000 1.048 144 K CA 1.268 57.431 56.287 -0.207 0.000 0.927 144 K CB -0.507 31.899 32.500 -0.157 0.000 0.712 144 K HN 0.329 nan 8.250 nan 0.000 0.441 145 G N 1.327 109.690 108.800 -0.728 0.000 2.446 145 G HA2 -0.261 3.607 3.960 -0.154 0.000 0.217 145 G HA3 -0.261 3.607 3.960 -0.154 0.000 0.217 145 G C 1.500 175.919 174.900 -0.802 0.000 1.168 145 G CA 1.036 45.174 45.100 -1.602 0.000 0.771 145 G HN 0.173 nan 8.290 nan 0.000 0.551 146 I N 1.073 121.386 120.570 -0.428 0.000 2.226 146 I HA -0.172 3.905 4.170 -0.154 0.000 0.245 146 I C 2.337 178.394 176.117 -0.100 0.000 1.100 146 I CA 1.395 62.622 61.300 -0.122 0.000 1.374 146 I CB -0.282 37.699 38.000 -0.033 0.000 1.057 146 I HN 0.194 nan 8.210 nan 0.000 0.413 147 N N 0.386 119.009 118.700 -0.127 0.000 2.457 147 N HA 0.048 4.696 4.740 -0.154 0.000 0.180 147 N C 1.225 176.687 175.510 -0.080 0.000 1.050 147 N CA 0.837 53.839 53.050 -0.081 0.000 0.906 147 N CB 0.204 38.648 38.487 -0.071 0.000 0.968 147 N HN 0.416 nan 8.380 nan 0.000 0.445 148 G N 0.323 109.050 108.800 -0.121 0.000 2.137 148 G HA2 -0.278 3.589 3.960 -0.154 0.000 0.237 148 G HA3 -0.278 3.589 3.960 -0.154 0.000 0.237 148 G C 0.705 175.560 174.900 -0.075 0.000 1.002 148 G CA 0.720 45.769 45.100 -0.086 0.000 0.702 148 G HN 0.477 nan 8.290 nan 0.000 0.515 149 T N -2.230 112.267 114.554 -0.094 0.000 3.134 149 T HA 0.595 4.852 4.350 -0.154 0.000 0.260 149 T C 0.810 175.465 174.700 -0.075 0.000 1.027 149 T CA 0.131 62.190 62.100 -0.069 0.000 0.913 149 T CB 0.631 69.464 68.868 -0.058 0.000 1.046 149 T HN 0.724 nan 8.240 nan 0.000 0.553 150 L N 2.155 123.314 121.223 -0.107 0.000 2.397 150 L HA 0.477 4.724 4.340 -0.154 0.000 0.271 150 L C -0.231 176.619 176.870 -0.034 0.000 1.148 150 L CA -0.627 54.161 54.840 -0.086 0.000 0.825 150 L CB 0.489 42.465 42.059 -0.137 0.000 1.117 150 L HN 0.268 nan 8.230 nan 0.000 0.456 151 L N 7.350 128.565 121.223 -0.014 0.000 2.367 151 L HA 0.227 4.475 4.340 -0.154 0.000 0.275 151 L C -1.281 175.600 176.870 0.019 0.000 1.129 151 L CA -1.463 53.378 54.840 0.000 0.000 0.839 151 L CB 0.529 42.589 42.059 0.001 0.000 1.133 151 L HN 0.576 nan 8.230 nan 0.000 0.453 152 P HA -0.187 nan 4.420 nan 0.000 0.217 152 P C 1.461 178.781 177.300 0.034 0.000 1.148 152 P CA 1.376 64.497 63.100 0.034 0.000 0.834 152 P CB 0.171 31.883 31.700 0.021 0.000 0.783 153 G N -0.365 108.449 108.800 0.022 0.000 2.442 153 G HA2 -0.249 3.619 3.960 -0.154 0.000 0.219 153 G HA3 -0.249 3.619 3.960 -0.154 0.000 0.219 153 G C 1.313 176.231 174.900 0.029 0.000 1.141 153 G CA 0.945 46.057 45.100 0.021 0.000 0.763 153 G HN 0.220 nan 8.290 nan 0.000 0.554 154 D N 0.046 120.466 120.400 0.034 0.000 2.183 154 D HA -0.077 4.471 4.640 -0.154 0.000 0.205 154 D C 2.271 178.615 176.300 0.072 0.000 0.962 154 D CA 0.272 54.298 54.000 0.044 0.000 0.849 154 D CB -0.209 40.613 40.800 0.036 0.000 0.978 154 D HN 0.171 nan 8.370 nan 0.000 0.488 155 N N 2.055 120.809 118.700 0.090 0.000 2.043 155 N HA -0.201 4.447 4.740 -0.154 0.000 0.193 155 N C 1.704 177.267 175.510 0.088 0.000 1.037 155 N CA 1.473 54.604 53.050 0.134 0.000 0.851 155 N CB 0.055 38.633 38.487 0.152 0.000 1.027 155 N HN 0.415 nan 8.380 nan 0.000 0.422 156 E N -0.057 120.179 120.200 0.061 0.000 2.150 156 E HA -0.086 4.172 4.350 -0.154 0.000 0.193 156 E C 1.920 178.540 176.600 0.034 0.000 0.985 156 E CA 1.157 57.582 56.400 0.042 0.000 0.814 156 E CB -0.266 29.453 29.700 0.030 0.000 0.752 156 E HN 0.350 nan 8.360 nan 0.000 0.466 157 A N 1.956 124.797 122.820 0.036 0.000 1.873 157 A HA -0.066 4.162 4.320 -0.154 0.000 0.215 157 A C 2.335 179.937 177.584 0.031 0.000 1.186 157 A CA 1.125 53.179 52.037 0.029 0.000 0.616 157 A CB -0.734 18.283 19.000 0.028 0.000 0.823 157 A HN 0.269 nan 8.150 nan 0.000 0.442 158 L N -0.689 120.561 121.223 0.045 0.000 2.042 158 L HA -0.245 4.003 4.340 -0.154 0.000 0.210 158 L C 3.068 179.952 176.870 0.023 0.000 1.076 158 L CA 1.210 56.076 54.840 0.044 0.000 0.749 158 L CB -0.477 41.627 42.059 0.075 0.000 0.893 158 L HN 0.460 nan 8.230 nan 0.000 0.432 159 A N -0.354 122.480 122.820 0.023 0.000 1.897 159 A HA -0.069 4.159 4.320 -0.154 0.000 0.215 159 A C 2.495 180.081 177.584 0.003 0.000 1.181 159 A CA 1.435 53.477 52.037 0.007 0.000 0.620 159 A CB -0.606 18.404 19.000 0.016 0.000 0.821 159 A HN 0.386 nan 8.150 nan 0.000 0.443 160 A N -0.360 122.465 122.820 0.009 0.000 1.969 160 A HA -0.137 4.091 4.320 -0.154 0.000 0.218 160 A C 1.998 179.583 177.584 0.000 0.000 1.169 160 A CA 1.676 53.715 52.037 0.003 0.000 0.635 160 A CB -0.446 18.558 19.000 0.006 0.000 0.810 160 A HN 0.669 nan 8.150 nan 0.000 0.445 161 E N -0.581 119.622 120.200 0.005 0.000 2.072 161 E HA -0.148 4.109 4.350 -0.154 0.000 0.191 161 E C 1.938 178.537 176.600 -0.002 0.000 0.985 161 E CA 1.604 58.006 56.400 0.003 0.000 0.801 161 E CB -0.136 29.569 29.700 0.009 0.000 0.750 161 E HN 0.536 nan 8.360 nan 0.000 0.452 162 T N 0.551 115.102 114.554 -0.005 0.000 2.652 162 T HA -0.149 4.109 4.350 -0.154 0.000 0.267 162 T C 1.931 176.619 174.700 -0.019 0.000 1.039 162 T CA 1.411 63.503 62.100 -0.014 0.000 1.153 162 T CB -0.305 68.551 68.868 -0.021 0.000 0.863 162 T HN 0.019 nan 8.240 nan 0.000 0.428 163 V N 1.594 121.496 119.914 -0.020 0.000 2.261 163 V HA -0.124 3.904 4.120 -0.154 0.000 0.246 163 V C 2.500 178.581 176.094 -0.022 0.000 1.047 163 V CA 1.551 63.835 62.300 -0.026 0.000 1.015 163 V CB -0.661 31.147 31.823 -0.025 0.000 0.642 163 V HN 0.460 nan 8.190 nan 0.000 0.446 164 L N 0.016 121.230 121.223 -0.015 0.000 2.191 164 L HA -0.135 4.112 4.340 -0.154 0.000 0.212 164 L C 2.386 179.248 176.870 -0.012 0.000 1.103 164 L CA 1.392 56.225 54.840 -0.012 0.000 0.769 164 L CB -0.664 41.391 42.059 -0.007 0.000 0.908 164 L HN 0.383 nan 8.230 nan 0.000 0.438 165 A N -1.168 121.645 122.820 -0.012 0.000 2.218 165 A HA 0.032 4.260 4.320 -0.154 0.000 0.209 165 A C 0.999 178.574 177.584 -0.016 0.000 1.168 165 A CA -0.065 51.965 52.037 -0.011 0.000 0.804 165 A CB -0.136 18.859 19.000 -0.008 0.000 0.834 165 A HN 0.345 nan 8.150 nan 0.000 0.482 166 Q N 0.478 120.265 119.800 -0.022 0.000 2.352 166 Q HA 0.351 4.599 4.340 -0.154 0.000 0.260 166 Q C -0.748 175.237 176.000 -0.025 0.000 0.976 166 Q CA 0.575 56.360 55.803 -0.029 0.000 0.881 166 Q CB 0.653 29.366 28.738 -0.041 0.000 1.235 166 Q HN 0.295 nan 8.270 nan 0.000 0.419 167 K N 1.432 121.817 120.400 -0.024 0.000 2.443 167 K HA 0.344 4.572 4.320 -0.154 0.000 0.252 167 K C -1.082 175.507 176.600 -0.019 0.000 0.933 167 K CA -0.548 55.729 56.287 -0.018 0.000 0.792 167 K CB 2.056 34.549 32.500 -0.010 0.000 1.185 167 K HN 0.450 nan 8.250 nan 0.000 0.425 168 T N 1.803 116.348 114.554 -0.015 0.000 2.832 168 T HA 0.108 4.365 4.350 -0.154 0.000 0.296 168 T C 0.200 174.902 174.700 0.004 0.000 0.968 168 T CA -0.513 61.581 62.100 -0.011 0.000 1.107 168 T CB 0.805 69.668 68.868 -0.009 0.000 0.916 168 T HN 0.155 nan 8.240 nan 0.000 0.517 169 V N 4.673 124.594 119.914 0.012 0.000 2.521 169 V HA 0.072 4.100 4.120 -0.154 0.000 0.286 169 V C 0.771 176.888 176.094 0.038 0.000 1.034 169 V CA -0.137 62.179 62.300 0.026 0.000 1.045 169 V CB 0.522 32.367 31.823 0.036 0.000 0.974 169 V HN 0.750 nan 8.190 nan 0.000 0.480 170 E N 7.262 127.482 120.200 0.033 0.000 2.259 170 E HA 0.275 4.532 4.350 -0.154 0.000 0.281 170 E C -2.155 174.472 176.600 0.044 0.000 1.037 170 E CA -1.837 54.585 56.400 0.037 0.000 0.854 170 E CB 1.206 30.923 29.700 0.028 0.000 1.051 170 E HN 0.479 nan 8.360 nan 0.000 0.409 171 P HA -0.034 nan 4.420 nan 0.000 0.268 171 P C 0.199 177.524 177.300 0.041 0.000 1.205 171 P CA -0.208 62.923 63.100 0.051 0.000 0.771 171 P CB 0.450 32.183 31.700 0.055 0.000 0.858 172 V N 0.314 120.251 119.914 0.039 0.000 2.999 172 V HA 0.126 4.154 4.120 -0.154 0.000 0.307 172 V C 0.841 176.958 176.094 0.038 0.000 1.084 172 V CA -0.542 61.780 62.300 0.036 0.000 1.155 172 V CB -0.054 31.791 31.823 0.036 0.000 0.975 172 V HN 0.700 nan 8.190 nan 0.000 0.490 173 S N 3.710 119.432 115.700 0.036 0.000 2.562 173 S HA 0.280 4.658 4.470 -0.154 0.000 0.281 173 S C -1.232 173.396 174.600 0.047 0.000 1.333 173 S CA -0.553 57.670 58.200 0.038 0.000 1.052 173 S CB 0.754 63.975 63.200 0.035 0.000 0.884 173 S HN 0.818 nan 8.310 nan 0.000 0.506 174 P HA -0.014 nan 4.420 nan 0.000 0.225 174 P C 1.138 178.483 177.300 0.075 0.000 1.148 174 P CA 0.634 63.772 63.100 0.062 0.000 0.779 174 P CB 0.030 31.756 31.700 0.042 0.000 0.780 175 M N -1.308 118.330 119.600 0.064 0.000 2.435 175 M HA -0.068 4.320 4.480 -0.154 0.000 0.262 175 M C 1.429 177.764 176.300 0.058 0.000 1.065 175 M CA 1.405 56.745 55.300 0.066 0.000 1.076 175 M CB -1.158 31.473 32.600 0.050 0.000 1.403 175 M HN -0.061 nan 8.290 nan 0.000 0.454 176 L N -1.387 119.868 121.223 0.053 0.000 2.611 176 L HA 0.303 4.551 4.340 -0.154 0.000 0.229 176 L C 0.624 177.520 176.870 0.043 0.000 1.137 176 L CA -0.598 54.267 54.840 0.041 0.000 0.901 176 L CB -0.648 41.431 42.059 0.034 0.000 1.098 176 L HN 0.097 nan 8.230 nan 0.000 0.456 177 A N -0.349 122.512 122.820 0.069 0.000 2.350 177 A HA 0.766 4.994 4.320 -0.154 0.000 0.318 177 A C -2.521 175.078 177.584 0.026 0.000 1.132 177 A CA -1.592 50.485 52.037 0.068 0.000 0.811 177 A CB 0.673 19.800 19.000 0.213 0.000 1.313 177 A HN -0.143 nan 8.150 nan 0.000 0.454 178 P HA 0.035 nan 4.420 nan 0.000 0.267 178 P C 0.060 177.366 177.300 0.010 0.000 1.200 178 P CA 0.265 63.302 63.100 -0.106 0.000 0.772 178 P CB 0.227 31.760 31.700 -0.278 0.000 0.855 179 Y N 4.426 124.710 120.300 -0.027 0.000 2.089 179 Y HA -0.146 4.312 4.550 -0.153 0.000 0.282 179 Y C 0.964 176.861 175.900 -0.006 0.000 1.139 179 Y CA 1.651 59.751 58.100 -0.001 0.000 1.123 179 Y CB 0.148 38.604 38.460 -0.007 0.000 0.980 179 Y HN 0.300 nan 8.280 nan 0.000 0.493 180 K N -0.667 119.769 120.400 0.059 0.000 2.444 180 K HA 0.665 4.893 4.320 -0.154 0.000 0.252 180 K C -1.998 174.616 176.600 0.023 0.000 0.993 180 K CA -0.978 55.295 56.287 -0.024 0.000 0.847 180 K CB 2.505 35.058 32.500 0.088 0.000 1.340 180 K HN -0.183 nan 8.250 nan 0.000 0.446 181 V N 1.683 121.633 119.914 0.060 0.000 2.569 181 V HA 0.229 4.257 4.120 -0.154 0.000 0.301 181 V C -0.874 175.286 176.094 0.110 0.000 1.044 181 V CA -0.999 61.357 62.300 0.093 0.000 0.874 181 V CB 1.818 33.733 31.823 0.154 0.000 1.002 181 V HN 0.637 nan 8.190 nan 0.000 0.424 182 V N 6.370 126.325 119.914 0.069 0.000 2.356 182 V HA 0.308 4.336 4.120 -0.154 0.000 0.258 182 V C 0.308 176.418 176.094 0.027 0.000 1.065 182 V CA -0.025 62.306 62.300 0.053 0.000 0.935 182 V CB 0.554 32.403 31.823 0.043 0.000 1.061 182 V HN 0.654 nan 8.190 nan 0.000 0.484 183 I N 5.855 126.420 120.570 -0.009 0.000 2.308 183 I HA 0.233 4.310 4.170 -0.154 0.000 0.293 183 I C 0.345 176.408 176.117 -0.090 0.000 1.078 183 I CA 0.012 61.254 61.300 -0.097 0.000 1.292 183 I CB 0.550 38.371 38.000 -0.298 0.000 1.423 183 I HN 0.725 nan 8.210 nan 0.000 0.493 184 D N 4.118 124.497 120.400 -0.036 0.000 2.556 184 D HA 0.119 4.666 4.640 -0.154 0.000 0.237 184 D C 1.406 177.709 176.300 0.004 0.000 1.296 184 D CA -0.189 53.802 54.000 -0.016 0.000 0.807 184 D CB 0.370 41.173 40.800 0.005 0.000 1.084 184 D HN 0.387 nan 8.370 nan 0.000 0.510 185 A N 0.644 123.481 122.820 0.027 0.000 1.986 185 A HA -0.051 4.177 4.320 -0.154 0.000 0.220 185 A C 1.792 179.404 177.584 0.046 0.000 1.171 185 A CA 1.098 53.170 52.037 0.058 0.000 0.640 185 A CB -0.470 18.602 19.000 0.119 0.000 0.811 185 A HN 0.377 nan 8.150 nan 0.000 0.451 186 L N -1.167 120.076 121.223 0.032 0.000 2.906 186 L HA 0.310 4.558 4.340 -0.154 0.000 0.255 186 L C 0.934 177.805 176.870 0.002 0.000 1.166 186 L CA -0.227 54.626 54.840 0.022 0.000 0.977 186 L CB 0.065 42.141 42.059 0.028 0.000 1.313 186 L HN 0.292 nan 8.230 nan 0.000 0.549 187 A N 0.744 123.562 122.820 -0.002 0.000 2.545 187 A HA 0.104 4.332 4.320 -0.154 0.000 0.253 187 A C 0.357 177.940 177.584 -0.002 0.000 1.074 187 A CA 0.822 52.858 52.037 -0.002 0.000 0.760 187 A CB 0.138 19.140 19.000 0.004 0.000 1.005 187 A HN 0.389 nan 8.150 nan 0.000 0.506 188 D N 1.165 121.562 120.400 -0.004 0.000 2.617 188 D HA 0.020 4.568 4.640 -0.154 0.000 0.124 188 D C 1.294 177.558 176.300 -0.059 0.000 1.490 188 D CA 0.530 54.518 54.000 -0.020 0.000 1.487 188 D CB -0.418 40.377 40.800 -0.009 0.000 1.992 188 D HN 0.375 nan 8.370 nan 0.000 0.237 189 K N -1.111 119.244 120.400 -0.074 0.000 2.296 189 K HA 0.095 4.323 4.320 -0.154 0.000 0.200 189 K C -0.034 176.248 176.600 -0.531 0.000 1.048 189 K CA 0.720 56.848 56.287 -0.266 0.000 0.966 189 K CB 0.370 32.723 32.500 -0.244 0.000 0.754 189 K HN 0.194 nan 8.250 nan 0.000 0.466 190 Y N 0.744 120.976 120.300 -0.112 0.000 2.602 190 Y HA 0.212 4.670 4.550 -0.153 0.000 0.342 190 Y C 0.372 176.229 175.900 -0.071 0.000 1.029 190 Y CA -1.344 56.691 58.100 -0.109 0.000 1.080 190 Y CB 1.112 39.396 38.460 -0.294 0.000 1.284 190 Y HN -0.166 nan 8.280 nan 0.000 0.485 191 E N 2.104 122.393 120.200 0.147 0.000 2.410 191 E HA 0.141 4.399 4.350 -0.154 0.000 0.255 191 E C -2.375 174.283 176.600 0.098 0.000 1.194 191 E CA -1.592 54.867 56.400 0.098 0.000 0.955 191 E CB -0.055 29.704 29.700 0.099 0.000 0.988 191 E HN 0.263 nan 8.360 nan 0.000 0.461 192 P HA -0.039 nan 4.420 nan 0.000 0.269 192 P C -0.631 176.712 177.300 0.072 0.000 1.215 192 P CA 0.096 63.219 63.100 0.039 0.000 0.780 192 P CB 0.558 32.274 31.700 0.026 0.000 0.898 193 S N 2.119 117.843 115.700 0.041 0.000 2.465 193 S HA 0.165 4.543 4.470 -0.154 0.000 0.279 193 S C 0.151 174.787 174.600 0.062 0.000 1.201 193 S CA -0.590 57.645 58.200 0.057 0.000 1.053 193 S CB -0.828 62.371 63.200 -0.001 0.000 0.953 193 S HN 0.201 nan 8.310 nan 0.000 0.488 194 N N 4.922 123.674 118.700 0.086 0.000 2.807 194 N HA 0.107 4.755 4.740 -0.154 0.000 0.259 194 N C -0.789 174.800 175.510 0.133 0.000 1.149 194 N CA -0.059 53.048 53.050 0.095 0.000 1.042 194 N CB -0.086 38.447 38.487 0.078 0.000 1.367 194 N HN 0.580 nan 8.380 nan 0.000 0.516 195 F N 2.369 122.299 119.950 -0.032 0.000 2.504 195 F HA 0.038 4.472 4.527 -0.155 0.000 0.369 195 F C 1.139 176.916 175.800 -0.039 0.000 1.082 195 F CA -0.966 56.994 58.000 -0.066 0.000 1.216 195 F CB 0.460 39.397 39.000 -0.104 0.000 1.108 195 F HN 0.145 nan 8.300 nan 0.000 0.554 196 T N 3.738 118.019 114.554 -0.454 0.000 4.313 196 T HA 0.026 4.284 4.350 -0.154 0.000 0.272 196 T C 1.611 175.828 174.700 -0.806 0.000 1.298 196 T CA -0.160 61.662 62.100 -0.464 0.000 1.124 196 T CB -0.827 67.953 68.868 -0.147 0.000 1.352 196 T HN 0.785 nan 8.240 nan 0.000 1.013 197 H N 2.776 121.185 119.070 -1.101 0.000 2.265 197 H HA -0.181 4.283 4.556 -0.153 0.000 0.293 197 H C 2.247 177.317 175.328 -0.429 0.000 1.089 197 H CA 2.379 57.897 56.048 -0.884 0.000 1.244 197 H CB 0.065 29.607 29.762 -0.367 0.000 1.355 197 H HN 0.552 nan 8.280 nan 0.000 0.485 198 R N 0.458 120.828 120.500 -0.215 0.000 2.115 198 R HA -0.063 4.184 4.340 -0.154 0.000 0.226 198 R C 2.721 178.918 176.300 -0.171 0.000 1.100 198 R CA 0.829 56.849 56.100 -0.133 0.000 0.980 198 R CB -0.085 30.157 30.300 -0.096 0.000 0.875 198 R HN 0.249 nan 8.270 nan 0.000 0.445 199 R N -0.498 119.848 120.500 -0.257 0.000 2.080 199 R HA -0.194 4.054 4.340 -0.154 0.000 0.236 199 R C 1.813 178.040 176.300 -0.123 0.000 1.137 199 R CA 2.143 58.140 56.100 -0.172 0.000 0.943 199 R CB -0.331 29.858 30.300 -0.185 0.000 0.846 199 R HN 0.351 nan 8.270 nan 0.000 0.431 200 H N 0.096 119.015 119.070 -0.252 0.000 2.267 200 H HA -0.173 4.290 4.556 -0.154 0.000 0.297 200 H C 1.813 177.067 175.328 -0.123 0.000 1.080 200 H CA 2.022 57.972 56.048 -0.165 0.000 1.278 200 H CB -0.331 29.318 29.762 -0.188 0.000 1.365 200 H HN 0.120 nan 8.280 nan 0.000 0.489 201 L N 0.102 121.304 121.223 -0.036 0.000 2.012 201 L HA -0.188 4.060 4.340 -0.154 0.000 0.210 201 L C 2.147 179.005 176.870 -0.021 0.000 1.073 201 L CA 2.037 56.853 54.840 -0.040 0.000 0.748 201 L CB -1.010 41.008 42.059 -0.068 0.000 0.891 201 L HN 0.278 nan 8.230 nan 0.000 0.431 202 T N -1.504 113.032 114.554 -0.029 0.000 2.720 202 T HA -0.208 4.050 4.350 -0.154 0.000 0.268 202 T C 2.091 176.780 174.700 -0.018 0.000 1.037 202 T CA 1.644 63.734 62.100 -0.016 0.000 1.144 202 T CB -0.416 68.441 68.868 -0.018 0.000 0.864 202 T HN 0.494 nan 8.240 nan 0.000 0.444 203 S N 0.611 116.288 115.700 -0.039 0.000 2.355 203 S HA 0.003 4.381 4.470 -0.154 0.000 0.222 203 S C 2.051 176.639 174.600 -0.020 0.000 1.031 203 S CA 0.830 59.004 58.200 -0.043 0.000 0.993 203 S CB -0.484 62.662 63.200 -0.090 0.000 0.859 203 S HN 0.425 nan 8.310 nan 0.000 0.453 204 L N 0.697 121.914 121.223 -0.011 0.000 2.046 204 L HA -0.089 4.158 4.340 -0.154 0.000 0.208 204 L C 2.763 179.649 176.870 0.027 0.000 1.077 204 L CA 1.478 56.326 54.840 0.013 0.000 0.747 204 L CB -0.440 41.632 42.059 0.021 0.000 0.896 204 L HN 0.390 nan 8.230 nan 0.000 0.432 205 M N -1.186 118.427 119.600 0.022 0.000 2.175 205 M HA -0.172 4.216 4.480 -0.154 0.000 0.264 205 M C 2.288 178.609 176.300 0.036 0.000 1.063 205 M CA 1.322 56.644 55.300 0.037 0.000 1.119 205 M CB -0.326 32.292 32.600 0.029 0.000 1.377 205 M HN 0.207 nan 8.290 nan 0.000 0.415 206 E N 1.014 121.226 120.200 0.020 0.000 2.072 206 E HA -0.159 4.099 4.350 -0.154 0.000 0.191 206 E C 1.821 178.433 176.600 0.019 0.000 0.985 206 E CA 1.171 57.581 56.400 0.016 0.000 0.801 206 E CB -0.017 29.686 29.700 0.005 0.000 0.750 206 E HN 0.434 nan 8.360 nan 0.000 0.452 207 R N 0.288 120.800 120.500 0.020 0.000 2.293 207 R HA -0.079 4.169 4.340 -0.154 0.000 0.219 207 R C 2.019 178.340 176.300 0.034 0.000 1.091 207 R CA 1.212 57.325 56.100 0.022 0.000 1.004 207 R CB -0.194 30.119 30.300 0.022 0.000 0.865 207 R HN 0.357 nan 8.270 nan 0.000 0.469 208 I N -3.034 117.564 120.570 0.048 0.000 4.160 208 I HA 0.105 4.183 4.170 -0.154 0.000 0.325 208 I C 1.248 177.397 176.117 0.054 0.000 1.455 208 I CA -0.431 60.905 61.300 0.059 0.000 1.142 208 I CB 0.437 38.503 38.000 0.109 0.000 1.262 208 I HN -0.139 nan 8.210 nan 0.000 0.483 209 K N 0.591 121.017 120.400 0.042 0.000 2.281 209 K HA -0.108 4.120 4.320 -0.154 0.000 0.203 209 K C 0.246 176.861 176.600 0.024 0.000 1.046 209 K CA 1.837 58.146 56.287 0.038 0.000 0.938 209 K CB -0.178 32.338 32.500 0.027 0.000 0.737 209 K HN 0.343 nan 8.250 nan 0.000 0.458 210 D N 0.918 121.326 120.400 0.013 0.000 2.479 210 D HA 0.032 4.580 4.640 -0.154 0.000 0.218 210 D C -0.703 175.589 176.300 -0.013 0.000 1.177 210 D CA -0.060 53.940 54.000 -0.000 0.000 0.830 210 D CB 0.194 40.991 40.800 -0.005 0.000 1.014 210 D HN 0.273 nan 8.370 nan 0.000 0.503 211 D N 1.457 121.850 120.400 -0.011 0.000 2.343 211 D HA 0.026 4.574 4.640 -0.154 0.000 0.255 211 D C 0.983 177.250 176.300 -0.055 0.000 1.187 211 D CA 0.012 53.992 54.000 -0.034 0.000 0.875 211 D CB 1.227 42.009 40.800 -0.029 0.000 1.136 211 D HN -0.085 nan 8.370 nan 0.000 0.469 212 K N 2.855 123.211 120.400 -0.074 0.000 2.155 212 K HA -0.125 4.103 4.320 -0.154 0.000 0.203 212 K C 1.698 178.239 176.600 -0.098 0.000 1.052 212 K CA 0.427 56.662 56.287 -0.087 0.000 0.948 212 K CB 0.171 32.606 32.500 -0.108 0.000 0.728 212 K HN 0.325 nan 8.250 nan 0.000 0.448 213 L N 0.938 122.090 121.223 -0.119 0.000 2.044 213 L HA -0.007 4.240 4.340 -0.154 0.000 0.205 213 L C 2.161 178.971 176.870 -0.101 0.000 1.075 213 L CA 1.624 56.389 54.840 -0.125 0.000 0.747 213 L CB -0.671 41.266 42.059 -0.203 0.000 0.903 213 L HN 0.069 nan 8.230 nan 0.000 0.435 214 A N -0.897 121.810 122.820 -0.188 0.000 1.902 214 A HA -0.262 3.966 4.320 -0.154 0.000 0.217 214 A C 2.176 179.557 177.584 -0.338 0.000 1.181 214 A CA 1.879 53.655 52.037 -0.435 0.000 0.623 214 A CB -0.640 18.195 19.000 -0.273 0.000 0.818 214 A HN 0.662 nan 8.150 nan 0.000 0.443 215 Q N -0.652 119.081 119.800 -0.112 0.000 2.124 215 Q HA -0.093 4.155 4.340 -0.154 0.000 0.202 215 Q C 2.363 178.344 176.000 -0.031 0.000 0.977 215 Q CA 1.341 57.127 55.803 -0.027 0.000 0.850 215 Q CB -0.385 28.342 28.738 -0.018 0.000 0.901 215 Q HN 0.700 nan 8.270 nan 0.000 0.429 216 A N 0.022 122.801 122.820 -0.068 0.000 1.898 216 A HA -0.113 4.114 4.320 -0.154 0.000 0.216 216 A C 1.610 179.049 177.584 -0.241 0.000 1.181 216 A CA 1.050 52.988 52.037 -0.166 0.000 0.620 216 A CB -0.449 18.407 19.000 -0.240 0.000 0.819 216 A HN 0.317 nan 8.150 nan 0.000 0.442 217 F N -0.675 119.235 119.950 -0.068 0.000 2.569 217 F HA 0.093 4.496 4.527 -0.208 0.000 0.295 217 F C 0.992 176.918 175.800 0.209 0.000 1.115 217 F CA 0.359 58.394 58.000 0.058 0.000 1.450 217 F CB -0.115 38.923 39.000 0.062 0.000 1.107 217 F HN 0.275 nan 8.300 nan 0.000 0.563 218 H N 1.163 120.367 119.070 0.224 0.000 2.998 218 H HA 0.066 4.550 4.556 -0.120 0.000 0.241 218 H C 0.172 175.558 175.328 0.095 0.000 1.852 218 H CA -0.354 55.789 56.048 0.158 0.000 1.419 218 H CB -0.530 29.313 29.762 0.135 0.000 1.793 218 H HN 0.245 nan 8.280 nan 0.000 0.553 219 N N 1.003 119.823 118.700 0.200 0.000 2.275 219 N HA 0.024 4.672 4.740 -0.154 0.000 0.236 219 N C -0.537 175.024 175.510 0.084 0.000 1.154 219 N CA -0.396 52.714 53.050 0.099 0.000 0.866 219 N CB 0.568 39.077 38.487 0.036 0.000 1.093 219 N HN 0.239 nan 8.380 nan 0.000 0.515 220 K N 0.045 120.502 120.400 0.096 0.000 2.371 220 K HA 0.335 4.563 4.320 -0.154 0.000 0.251 220 K C -2.242 174.396 176.600 0.063 0.000 0.934 220 K CA -1.921 54.408 56.287 0.069 0.000 0.798 220 K CB 2.445 34.986 32.500 0.067 0.000 1.204 220 K HN -0.272 nan 8.250 nan 0.000 0.427 221 P HA -0.183 nan 4.420 nan 0.000 0.217 221 P C 0.034 177.360 177.300 0.043 0.000 1.148 221 P CA 1.438 64.565 63.100 0.045 0.000 0.828 221 P CB 0.280 32.002 31.700 0.035 0.000 0.783 222 E N -1.752 118.473 120.200 0.042 0.000 2.451 222 E HA 0.145 4.403 4.350 -0.154 0.000 0.194 222 E C 1.417 178.041 176.600 0.040 0.000 1.027 222 E CA -0.291 56.133 56.400 0.040 0.000 0.914 222 E CB -0.436 29.285 29.700 0.035 0.000 1.054 222 E HN 0.250 nan 8.360 nan 0.000 0.461 223 I N 0.700 121.295 120.570 0.041 0.000 2.493 223 I HA -0.225 3.852 4.170 -0.154 0.000 0.254 223 I C 1.602 177.712 176.117 -0.011 0.000 1.160 223 I CA 0.951 62.271 61.300 0.034 0.000 1.445 223 I CB 0.272 38.310 38.000 0.063 0.000 1.086 223 I HN 0.231 nan 8.210 nan 0.000 0.433 224 L N -0.332 120.868 121.223 -0.038 0.000 2.291 224 L HA -0.196 4.052 4.340 -0.154 0.000 0.214 224 L C 2.570 179.429 176.870 -0.017 0.000 1.120 224 L CA 0.560 55.350 54.840 -0.083 0.000 0.799 224 L CB -0.780 41.226 42.059 -0.088 0.000 0.925 224 L HN 0.402 nan 8.230 nan 0.000 0.446 225 C N 0.320 119.646 119.300 0.044 0.000 2.411 225 C HA -0.160 4.208 4.460 -0.154 0.000 0.279 225 C C 2.964 178.032 174.990 0.130 0.000 1.288 225 C CA 0.756 59.852 59.018 0.130 0.000 1.764 225 C CB -1.235 26.592 27.740 0.145 0.000 1.974 225 C HN 0.608 nan 8.230 nan 0.000 0.498 226 A N 0.324 123.187 122.820 0.071 0.000 2.209 226 A HA -0.041 4.187 4.320 -0.154 0.000 0.212 226 A C 2.035 179.632 177.584 0.022 0.000 1.158 226 A CA 1.675 53.756 52.037 0.074 0.000 0.742 226 A CB -0.770 18.271 19.000 0.068 0.000 0.790 226 A HN 0.574 nan 8.150 nan 0.000 0.472 227 T N -0.820 113.713 114.554 -0.035 0.000 2.685 227 T HA -0.232 4.026 4.350 -0.154 0.000 0.268 227 T C 1.734 176.375 174.700 -0.097 0.000 1.034 227 T CA 2.020 64.071 62.100 -0.081 0.000 1.149 227 T CB -0.420 68.384 68.868 -0.107 0.000 0.860 227 T HN 0.659 nan 8.240 nan 0.000 0.449 228 C N -0.688 118.513 119.300 -0.165 0.000 2.478 228 C HA 0.174 4.542 4.460 -0.154 0.000 0.397 228 C C 1.227 175.933 174.990 -0.473 0.000 1.360 228 C CA -0.662 58.153 59.018 -0.338 0.000 2.191 228 C CB -0.527 26.964 27.740 -0.415 0.000 2.654 228 C HN 0.530 nan 8.230 nan 0.000 0.548 229 H N 2.949 121.941 119.070 -0.130 0.000 3.220 229 H HA 0.108 4.571 4.556 -0.155 0.000 0.225 229 H C 0.452 175.756 175.328 -0.040 0.000 1.869 229 H CA 0.408 56.395 56.048 -0.102 0.000 1.428 229 H CB -1.007 28.747 29.762 -0.014 0.000 1.792 229 H HN 0.738 nan 8.280 nan 0.000 0.595 230 H N -1.084 118.021 119.070 0.058 0.000 2.508 230 H HA 0.350 4.813 4.556 -0.155 0.000 0.358 230 H C 0.265 175.614 175.328 0.035 0.000 1.212 230 H CA -0.945 55.123 56.048 0.033 0.000 1.356 230 H CB 1.278 31.040 29.762 -0.001 0.000 1.525 230 H HN 0.274 nan 8.280 nan 0.000 0.578 231 R N -0.415 120.201 120.500 0.194 0.000 3.651 231 R HA -0.177 4.071 4.340 -0.154 0.000 0.292 231 R C -0.830 175.520 176.300 0.082 0.000 1.161 231 R CA 0.833 56.986 56.100 0.090 0.000 0.787 231 R CB -2.031 28.292 30.300 0.038 0.000 1.249 231 R HN 0.897 nan 8.270 nan 0.000 0.476 232 S N -1.438 114.314 115.700 0.086 0.000 2.579 232 S HA 0.720 5.098 4.470 -0.154 0.000 0.272 232 S C -2.803 171.826 174.600 0.047 0.000 1.141 232 S CA -1.615 56.618 58.200 0.056 0.000 0.843 232 S CB 2.609 65.843 63.200 0.056 0.000 1.122 232 S HN -0.084 nan 8.310 nan 0.000 0.468 233 P HA 0.185 nan 4.420 nan 0.000 0.265 233 P C -0.537 176.779 177.300 0.028 0.000 1.187 233 P CA -0.193 62.924 63.100 0.028 0.000 0.766 233 P CB 0.155 31.866 31.700 0.018 0.000 0.820 234 L N 1.757 122.999 121.223 0.032 0.000 2.525 234 L HA 0.245 4.493 4.340 -0.154 0.000 0.278 234 L C 0.866 177.744 176.870 0.014 0.000 1.218 234 L CA 0.805 55.663 54.840 0.030 0.000 0.878 234 L CB 0.084 42.166 42.059 0.037 0.000 1.127 234 L HN 0.480 nan 8.230 nan 0.000 0.492 235 S N 2.133 117.833 115.700 -0.000 0.000 2.565 235 S HA 0.350 4.727 4.470 -0.154 0.000 0.274 235 S C 0.107 174.687 174.600 -0.033 0.000 1.144 235 S CA -0.776 57.414 58.200 -0.017 0.000 0.849 235 S CB 1.129 64.312 63.200 -0.027 0.000 1.103 235 S HN 0.556 nan 8.310 nan 0.000 0.455 236 L N 2.235 123.442 121.223 -0.028 0.000 2.554 236 L HA 0.194 4.442 4.340 -0.154 0.000 0.226 236 L C 0.807 177.638 176.870 -0.065 0.000 1.137 236 L CA 0.955 55.776 54.840 -0.032 0.000 0.863 236 L CB -0.134 41.918 42.059 -0.012 0.000 0.985 236 L HN 0.880 nan 8.230 nan 0.000 0.451 237 T N -2.423 112.085 114.554 -0.076 0.000 3.418 237 T HA 0.369 4.627 4.350 -0.154 0.000 0.315 237 T C -2.359 172.271 174.700 -0.116 0.000 1.447 237 T CA -1.441 60.602 62.100 -0.095 0.000 1.641 237 T CB 0.546 69.380 68.868 -0.056 0.000 0.904 237 T HN -0.156 nan 8.240 nan 0.000 0.640 238 P HA 0.360 nan 4.420 nan 0.000 0.272 238 P C -2.282 174.959 177.300 -0.097 0.000 1.230 238 P CA -1.037 61.956 63.100 -0.177 0.000 0.788 238 P CB -0.086 31.396 31.700 -0.364 0.000 0.949 239 P HA 0.179 nan 4.420 nan 0.000 0.272 239 P C -0.307 177.022 177.300 0.048 0.000 1.240 239 P CA -0.127 62.978 63.100 0.008 0.000 0.791 239 P CB 0.686 32.395 31.700 0.016 0.000 0.978 240 K N 0.131 120.561 120.400 0.051 0.000 2.237 240 K HA 0.141 4.368 4.320 -0.154 0.000 0.270 240 K C 1.349 177.989 176.600 0.068 0.000 1.015 240 K CA -0.560 55.775 56.287 0.079 0.000 0.949 240 K CB 0.271 32.812 32.500 0.068 0.000 0.976 240 K HN 0.411 nan 8.250 nan 0.000 0.472 241 C N 1.367 120.701 119.300 0.058 0.000 2.396 241 C HA -0.134 4.234 4.460 -0.154 0.000 0.277 241 C C 2.367 177.374 174.990 0.029 0.000 1.231 241 C CA 1.237 60.256 59.018 0.002 0.000 1.775 241 C CB -1.256 26.348 27.740 -0.228 0.000 2.036 241 C HN 1.082 nan 8.230 nan 0.000 0.484 242 G N -0.486 108.322 108.800 0.013 0.000 2.679 242 G HA2 -0.069 3.799 3.960 -0.154 0.000 0.212 242 G HA3 -0.069 3.799 3.960 -0.154 0.000 0.212 242 G C 1.710 176.619 174.900 0.015 0.000 1.137 242 G CA 0.873 45.985 45.100 0.019 0.000 0.787 242 G HN 0.541 nan 8.290 nan 0.000 0.534 243 S N -0.909 114.799 115.700 0.014 0.000 2.383 243 S HA -0.090 4.288 4.470 -0.154 0.000 0.227 243 S C 2.131 176.711 174.600 -0.034 0.000 1.026 243 S CA 1.073 59.271 58.200 -0.003 0.000 0.981 243 S CB -0.112 63.090 63.200 0.004 0.000 0.818 243 S HN 0.544 nan 8.310 nan 0.000 0.472 244 C N -0.428 118.834 119.300 -0.064 0.000 2.964 244 C HA 0.310 4.677 4.460 -0.154 0.000 0.358 244 C C 0.518 175.334 174.990 -0.290 0.000 1.289 244 C CA -0.568 58.343 59.018 -0.180 0.000 1.856 244 C CB -0.493 27.104 27.740 -0.238 0.000 2.488 244 C HN 0.480 nan 8.230 nan 0.000 0.604 245 H N 2.187 121.221 119.070 -0.059 0.000 2.597 245 H HA 0.266 4.730 4.556 -0.154 0.000 0.303 245 H C 0.177 175.460 175.328 -0.074 0.000 1.057 245 H CA 0.297 56.297 56.048 -0.080 0.000 1.261 245 H CB 0.978 30.657 29.762 -0.138 0.000 1.397 245 H HN 0.379 nan 8.280 nan 0.000 0.461 246 T N -0.542 114.031 114.554 0.032 0.000 2.899 246 T HA 0.057 4.314 4.350 -0.154 0.000 0.295 246 T C 1.524 176.231 174.700 0.013 0.000 1.033 246 T CA -0.903 61.205 62.100 0.012 0.000 1.084 246 T CB 2.001 70.869 68.868 -0.001 0.000 0.979 246 T HN 0.595 nan 8.240 nan 0.000 0.532 247 K N 0.728 121.132 120.400 0.008 0.000 2.063 247 K HA -0.098 4.130 4.320 -0.154 0.000 0.208 247 K C 0.691 177.292 176.600 0.002 0.000 1.048 247 K CA 1.123 57.412 56.287 0.005 0.000 0.928 247 K CB 0.134 32.639 32.500 0.010 0.000 0.713 247 K HN 0.669 nan 8.250 nan 0.000 0.442 248 E N 0.436 120.638 120.200 0.003 0.000 2.302 248 E HA 0.143 4.400 4.350 -0.154 0.000 0.255 248 E C -0.057 176.545 176.600 0.003 0.000 1.099 248 E CA -0.840 55.562 56.400 0.003 0.000 0.929 248 E CB 0.600 30.302 29.700 0.002 0.000 1.203 248 E HN 0.051 nan 8.360 nan 0.000 0.459 249 I N 1.719 122.291 120.570 0.003 0.000 2.634 249 I HA -0.048 4.030 4.170 -0.154 0.000 0.284 249 I C 0.407 176.524 176.117 0.000 0.000 1.124 249 I CA -0.111 61.192 61.300 0.004 0.000 1.417 249 I CB -0.146 37.856 38.000 0.003 0.000 1.396 249 I HN 0.273 nan 8.210 nan 0.000 0.571 250 D N 6.046 126.446 120.400 -0.000 0.000 2.477 250 D HA 0.153 4.701 4.640 -0.154 0.000 0.239 250 D C 0.909 177.203 176.300 -0.009 0.000 1.102 250 D CA -0.299 53.696 54.000 -0.007 0.000 0.901 250 D CB 0.563 41.355 40.800 -0.014 0.000 1.026 250 D HN 0.370 nan 8.370 nan 0.000 0.515 251 K N 1.750 122.145 120.400 -0.008 0.000 2.152 251 K HA -0.146 4.082 4.320 -0.154 0.000 0.206 251 K C 1.614 178.207 176.600 -0.012 0.000 1.048 251 K CA 1.077 57.359 56.287 -0.008 0.000 0.933 251 K CB 0.143 32.639 32.500 -0.007 0.000 0.721 251 K HN 0.465 nan 8.250 nan 0.000 0.447 252 A N 1.307 124.118 122.820 -0.015 0.000 2.019 252 A HA -0.100 4.128 4.320 -0.154 0.000 0.219 252 A C 0.733 178.303 177.584 -0.023 0.000 1.164 252 A CA 1.165 53.191 52.037 -0.018 0.000 0.644 252 A CB 0.001 18.989 19.000 -0.020 0.000 0.805 252 A HN 0.237 nan 8.150 nan 0.000 0.449 253 N N -0.680 118.005 118.700 -0.025 0.000 2.844 253 N HA 0.239 4.887 4.740 -0.154 0.000 0.268 253 N C -2.554 172.944 175.510 -0.020 0.000 1.574 253 N CA -1.029 52.003 53.050 -0.031 0.000 0.838 253 N CB 1.137 39.594 38.487 -0.050 0.000 1.177 253 N HN 0.119 nan 8.380 nan 0.000 0.495 254 P HA 0.011 nan 4.420 nan 0.000 0.226 254 P C 1.460 178.758 177.300 -0.005 0.000 1.153 254 P CA 0.688 63.783 63.100 -0.008 0.000 0.777 254 P CB 0.345 32.040 31.700 -0.009 0.000 0.794 255 G N -0.615 108.178 108.800 -0.011 0.000 2.598 255 G HA2 -0.104 3.763 3.960 -0.154 0.000 0.215 255 G HA3 -0.104 3.763 3.960 -0.154 0.000 0.215 255 G C 0.757 175.664 174.900 0.011 0.000 1.131 255 G CA -0.063 45.032 45.100 -0.009 0.000 0.785 255 G HN 0.234 nan 8.290 nan 0.000 0.539 256 R N 1.085 121.597 120.500 0.019 0.000 2.221 256 R HA 0.312 4.560 4.340 -0.154 0.000 0.327 256 R C -2.505 173.870 176.300 0.124 0.000 1.033 256 R CA -1.563 54.587 56.100 0.083 0.000 0.887 256 R CB 1.095 31.385 30.300 -0.017 0.000 1.057 256 R HN 0.074 nan 8.270 nan 0.000 0.455 257 P HA -0.013 nan 4.420 nan 0.000 0.272 257 P C -0.803 176.548 177.300 0.086 0.000 1.223 257 P CA -0.505 62.623 63.100 0.048 0.000 0.784 257 P CB 0.501 32.163 31.700 -0.063 0.000 0.923 258 N N 2.069 120.778 118.700 0.016 0.000 2.326 258 N HA -0.031 4.617 4.740 -0.154 0.000 0.239 258 N C 0.721 176.187 175.510 -0.074 0.000 1.301 258 N CA -0.256 52.797 53.050 0.005 0.000 0.909 258 N CB -0.263 38.221 38.487 -0.005 0.000 1.156 258 N HN 0.227 nan 8.380 nan 0.000 0.462 259 L N -0.060 121.118 121.223 -0.075 0.000 2.141 259 L HA 0.034 4.282 4.340 -0.154 0.000 0.209 259 L C 2.267 178.997 176.870 -0.233 0.000 1.094 259 L CA 1.483 56.204 54.840 -0.199 0.000 0.763 259 L CB -0.598 41.393 42.059 -0.112 0.000 0.908 259 L HN 0.815 nan 8.230 nan 0.000 0.437 260 M N -1.207 118.321 119.600 -0.120 0.000 2.132 260 M HA -0.148 4.240 4.480 -0.154 0.000 0.263 260 M C 2.092 178.228 176.300 -0.273 0.000 1.065 260 M CA 1.898 57.100 55.300 -0.164 0.000 1.122 260 M CB -0.147 32.359 32.600 -0.158 0.000 1.365 260 M HN 0.327 nan 8.290 nan 0.000 0.411 261 A N 0.330 123.051 122.820 -0.166 0.000 1.969 261 A HA 0.029 4.256 4.320 -0.154 0.000 0.218 261 A C 2.305 179.802 177.584 -0.145 0.000 1.169 261 A CA 1.601 53.581 52.037 -0.094 0.000 0.635 261 A CB -1.031 17.943 19.000 -0.044 0.000 0.810 261 A HN 0.663 nan 8.150 nan 0.000 0.445 262 A N -0.813 121.832 122.820 -0.292 0.000 1.865 262 A HA -0.129 4.099 4.320 -0.154 0.000 0.217 262 A C 2.081 179.457 177.584 -0.347 0.000 1.191 262 A CA 1.760 53.522 52.037 -0.459 0.000 0.623 262 A CB -0.921 17.559 19.000 -0.867 0.000 0.826 262 A HN 0.552 nan 8.150 nan 0.000 0.444 263 Y N -0.357 119.787 120.300 -0.259 0.000 2.145 263 Y HA -0.216 4.242 4.550 -0.154 0.000 0.286 263 Y C 2.466 178.287 175.900 -0.130 0.000 1.145 263 Y CA 1.606 59.567 58.100 -0.232 0.000 1.148 263 Y CB -1.104 37.217 38.460 -0.233 0.000 0.981 263 Y HN 0.538 nan 8.280 nan 0.000 0.507 264 H N -0.822 118.260 119.070 0.020 0.000 2.290 264 H HA -0.177 4.287 4.556 -0.154 0.000 0.298 264 H C 2.265 177.549 175.328 -0.074 0.000 1.087 264 H CA 1.311 57.341 56.048 -0.031 0.000 1.291 264 H CB -0.381 29.374 29.762 -0.013 0.000 1.369 264 H HN 0.208 nan 8.280 nan 0.000 0.492 265 L N 0.418 121.672 121.223 0.052 0.000 2.042 265 L HA -0.249 3.998 4.340 -0.154 0.000 0.210 265 L C 2.758 179.594 176.870 -0.057 0.000 1.076 265 L CA 1.308 56.139 54.840 -0.014 0.000 0.749 265 L CB -0.317 41.722 42.059 -0.034 0.000 0.893 265 L HN 0.386 nan 8.230 nan 0.000 0.432 266 Q N -0.834 118.910 119.800 -0.093 0.000 2.020 266 Q HA -0.190 4.057 4.340 -0.154 0.000 0.198 266 Q C 2.528 178.419 176.000 -0.182 0.000 0.974 266 Q CA 2.035 57.760 55.803 -0.131 0.000 0.829 266 Q CB -0.018 28.613 28.738 -0.179 0.000 0.894 266 Q HN 0.593 nan 8.270 nan 0.000 0.433 267 C N 0.332 119.500 119.300 -0.219 0.000 2.413 267 C HA -0.150 4.218 4.460 -0.154 0.000 0.277 267 C C 2.666 177.376 174.990 -0.468 0.000 1.228 267 C CA 0.817 59.605 59.018 -0.383 0.000 1.731 267 C CB -0.995 26.550 27.740 -0.325 0.000 2.042 267 C HN 0.595 nan 8.230 nan 0.000 0.468 268 M N 1.118 120.584 119.600 -0.223 0.000 2.229 268 M HA -0.014 4.374 4.480 -0.154 0.000 0.264 268 M C 2.418 178.679 176.300 -0.065 0.000 1.063 268 M CA 1.775 57.007 55.300 -0.112 0.000 1.114 268 M CB -0.770 31.798 32.600 -0.052 0.000 1.387 268 M HN 0.628 nan 8.290 nan 0.000 0.420 269 G N -0.200 108.554 108.800 -0.077 0.000 2.446 269 G HA2 -0.266 3.602 3.960 -0.154 0.000 0.217 269 G HA3 -0.266 3.602 3.960 -0.154 0.000 0.217 269 G C 1.703 176.591 174.900 -0.020 0.000 1.168 269 G CA 1.104 46.181 45.100 -0.038 0.000 0.771 269 G HN 0.543 nan 8.290 nan 0.000 0.551 270 C N 0.186 119.453 119.300 -0.055 0.000 2.432 270 C HA -0.006 4.362 4.460 -0.154 0.000 0.277 270 C C 2.543 177.593 174.990 0.100 0.000 1.249 270 C CA 1.483 60.503 59.018 0.005 0.000 1.725 270 C CB -1.390 26.346 27.740 -0.007 0.000 2.028 270 C HN 0.638 nan 8.230 nan 0.000 0.477 271 H N 0.232 119.312 119.070 0.017 0.000 2.319 271 H HA -0.216 4.247 4.556 -0.155 0.000 0.297 271 H C 2.344 177.673 175.328 0.002 0.000 1.097 271 H CA 2.015 58.070 56.048 0.012 0.000 1.285 271 H CB -0.128 29.639 29.762 0.008 0.000 1.368 271 H HN 0.551 nan 8.280 nan 0.000 0.495 272 K N 0.759 121.236 120.400 0.129 0.000 2.026 272 K HA -0.106 4.122 4.320 -0.154 0.000 0.208 272 K C 2.547 179.178 176.600 0.051 0.000 1.048 272 K CA 1.303 57.628 56.287 0.064 0.000 0.929 272 K CB -0.273 32.250 32.500 0.038 0.000 0.713 272 K HN 0.272 nan 8.250 nan 0.000 0.439 273 G N 1.592 110.423 108.800 0.052 0.000 2.450 273 G HA2 -0.228 3.640 3.960 -0.154 0.000 0.220 273 G HA3 -0.228 3.640 3.960 -0.154 0.000 0.220 273 G C 1.305 176.235 174.900 0.049 0.000 1.130 273 G CA 1.243 46.371 45.100 0.047 0.000 0.760 273 G HN 0.558 nan 8.290 nan 0.000 0.557 274 M N -0.835 118.799 119.600 0.057 0.000 2.685 274 M HA 0.337 4.725 4.480 -0.154 0.000 0.355 274 M C -0.693 175.623 176.300 0.027 0.000 1.197 274 M CA -0.253 55.074 55.300 0.044 0.000 0.947 274 M CB 0.253 32.884 32.600 0.051 0.000 1.346 274 M HN -0.106 nan 8.290 nan 0.000 0.516 275 D N 1.109 121.525 120.400 0.026 0.000 2.735 275 D HA -0.116 4.431 4.640 -0.154 0.000 0.235 275 D C -0.491 175.801 176.300 -0.013 0.000 1.175 275 D CA 0.351 54.355 54.000 0.008 0.000 0.683 275 D CB -1.373 39.428 40.800 0.002 0.000 1.008 275 D HN 0.328 nan 8.370 nan 0.000 0.416 276 V N 0.606 120.508 119.914 -0.021 0.000 2.585 276 V HA 0.199 4.226 4.120 -0.154 0.000 0.296 276 V C 1.828 177.864 176.094 -0.096 0.000 1.035 276 V CA 0.776 63.022 62.300 -0.091 0.000 1.084 276 V CB 1.501 33.199 31.823 -0.208 0.000 0.953 276 V HN 0.505 nan 8.190 nan 0.000 0.483 277 A N 5.534 128.299 122.820 -0.091 0.000 1.970 277 A HA 0.079 4.307 4.320 -0.154 0.000 0.216 277 A C 1.250 178.781 177.584 -0.088 0.000 1.170 277 A CA 0.839 52.833 52.037 -0.072 0.000 0.645 277 A CB 0.061 19.027 19.000 -0.056 0.000 0.816 277 A HN 0.711 nan 8.150 nan 0.000 0.447 278 R N 0.025 120.448 120.500 -0.128 0.000 2.548 278 R HA 0.394 4.642 4.340 -0.154 0.000 0.280 278 R C -3.284 172.889 176.300 -0.211 0.000 1.061 278 R CA -1.608 54.414 56.100 -0.129 0.000 0.915 278 R CB 1.961 32.209 30.300 -0.087 0.000 1.210 278 R HN 0.100 nan 8.270 nan 0.000 0.442 279 P HA 0.301 nan 4.420 nan 0.000 0.282 279 P C -0.937 176.313 177.300 -0.083 0.000 1.249 279 P CA -0.542 62.494 63.100 -0.107 0.000 0.806 279 P CB 1.159 32.820 31.700 -0.065 0.000 0.984 280 R N 1.208 121.675 120.500 -0.056 0.000 2.641 280 R HA 0.085 4.333 4.340 -0.154 0.000 0.269 280 R C 0.779 177.060 176.300 -0.032 0.000 1.074 280 R CA -0.468 55.611 56.100 -0.035 0.000 1.133 280 R CB 0.132 30.413 30.300 -0.033 0.000 1.029 280 R HN 0.428 nan 8.270 nan 0.000 0.488 281 D N 0.610 120.995 120.400 -0.026 0.000 2.309 281 D HA -0.116 4.432 4.640 -0.154 0.000 0.212 281 D C 1.486 177.735 176.300 -0.085 0.000 0.968 281 D CA 1.625 55.590 54.000 -0.057 0.000 0.882 281 D CB -0.029 40.742 40.800 -0.048 0.000 0.918 281 D HN 0.645 nan 8.370 nan 0.000 0.503 282 T N -2.430 112.090 114.554 -0.058 0.000 3.081 282 T HA -0.042 4.216 4.350 -0.154 0.000 0.250 282 T C 0.716 175.389 174.700 -0.045 0.000 1.100 282 T CA -0.354 61.717 62.100 -0.048 0.000 1.038 282 T CB 0.262 69.114 68.868 -0.027 0.000 0.962 282 T HN -0.164 nan 8.240 nan 0.000 0.516 283 D N 1.054 121.420 120.400 -0.056 0.000 2.359 283 D HA 0.139 4.687 4.640 -0.154 0.000 0.250 283 D C 0.399 176.644 176.300 -0.091 0.000 1.264 283 D CA -0.674 53.294 54.000 -0.054 0.000 0.911 283 D CB 0.107 40.874 40.800 -0.054 0.000 1.056 283 D HN 0.243 nan 8.370 nan 0.000 0.499 284 C N 2.527 121.796 119.300 -0.053 0.000 2.626 284 C HA 0.072 4.440 4.460 -0.154 0.000 0.266 284 C C 1.975 176.925 174.990 -0.067 0.000 1.317 284 C CA 0.575 59.547 59.018 -0.077 0.000 1.716 284 C CB -1.298 26.470 27.740 0.046 0.000 1.819 284 C HN 0.770 nan 8.230 nan 0.000 0.578 285 T N -5.267 109.273 114.554 -0.023 0.000 2.975 285 T HA -0.006 4.252 4.350 -0.154 0.000 0.261 285 T C 1.361 176.044 174.700 -0.028 0.000 0.984 285 T CA 0.521 62.657 62.100 0.061 0.000 0.911 285 T CB -0.397 68.558 68.868 0.145 0.000 1.127 285 T HN 0.223 nan 8.240 nan 0.000 0.514 286 T N 1.269 115.774 114.554 -0.082 0.000 2.867 286 T HA -0.035 4.223 4.350 -0.154 0.000 0.268 286 T C 1.854 176.497 174.700 -0.096 0.000 1.057 286 T CA 1.116 63.178 62.100 -0.063 0.000 1.136 286 T CB -0.577 68.257 68.868 -0.055 0.000 0.874 286 T HN 0.485 nan 8.240 nan 0.000 0.466 287 C N 0.887 120.038 119.300 -0.249 0.000 2.563 287 C HA 0.156 4.524 4.460 -0.154 0.000 0.268 287 C C 0.353 175.221 174.990 -0.204 0.000 1.365 287 C CA -0.208 58.656 59.018 -0.257 0.000 1.754 287 C CB -0.924 26.585 27.740 -0.384 0.000 1.932 287 C HN 0.764 nan 8.230 nan 0.000 0.536 288 H N -2.128 116.929 119.070 -0.021 0.000 3.235 288 H HA 0.379 4.843 4.556 -0.153 0.000 0.324 288 H C -0.852 174.547 175.328 0.118 0.000 1.059 288 H CA -0.700 55.360 56.048 0.020 0.000 1.497 288 H CB -0.191 29.556 29.762 -0.026 0.000 1.986 288 H HN -0.090 nan 8.280 nan 0.000 0.444 289 K N 1.891 122.449 120.400 0.263 0.000 2.485 289 K HA 0.410 4.638 4.320 -0.154 0.000 0.277 289 K C 0.348 177.139 176.600 0.319 0.000 0.990 289 K CA 0.255 56.684 56.287 0.236 0.000 0.994 289 K CB 0.397 32.978 32.500 0.136 0.000 0.906 289 K HN 0.833 nan 8.250 nan 0.000 0.488 290 A N 2.359 125.332 122.820 0.256 0.000 2.498 290 A HA 0.301 4.529 4.320 -0.154 0.000 0.239 290 A C -0.087 177.487 177.584 -0.016 0.000 1.068 290 A CA 0.103 52.187 52.037 0.078 0.000 0.766 290 A CB 0.293 19.296 19.000 0.005 0.000 1.003 290 A HN 0.778 nan 8.150 nan 0.000 0.497 291 A N 3.403 126.142 122.820 -0.135 0.000 2.388 291 A HA 0.592 4.820 4.320 -0.154 0.000 0.257 291 A C -2.161 175.382 177.584 -0.068 0.000 1.095 291 A CA -1.278 50.716 52.037 -0.072 0.000 0.791 291 A CB -0.550 18.398 19.000 -0.086 0.000 1.029 291 A HN 0.677 nan 8.150 nan 0.000 0.489 292 P HA 0.530 nan 4.420 nan 0.000 0.269 292 P C -0.010 177.268 177.300 -0.036 0.000 1.252 292 P CA 0.465 63.548 63.100 -0.028 0.000 0.780 292 P CB 0.480 32.172 31.700 -0.012 0.000 0.829 293 K N 0.000 120.375 120.400 -0.042 0.000 2.780 293 K HA 0.000 4.228 4.320 -0.154 0.000 0.191 293 K CA 0.000 nan 56.287 nan 0.000 0.838 293 K CB 0.000 nan 32.500 nan 0.000 1.064 293 K HN 0.000 nan 8.250 nan 0.000 0.543