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 1w4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE QLTPTFYDNS cPNVSNIVRD TIVNELRSDP RIAASILRLH FHDcFVNGcD DATA SEQUENCE ASILLDNTTS FRTEKDAFGN ANSARGFPVI DRMKAAVESA cPRTVScADL DATA SEQUENCE LTIAAQQSVT LAGGPSWRVP LGRRDSLQAF LDLANANLPA PFFTLPQLKD DATA SEQUENCE SFRNVGLNRS SDLVALSGGH TFGKNQcRFI MDRLYNFSNT GLPDPTLNTT DATA SEQUENCE YLQTLRGLcP LNGNLSALVD FDLRTPTIFD NKYYVNLEEQ KGLIQSDQEL DATA SEQUENCE FSSPNATDTI PLVRSFANST QTFFNAFVEA MDRMGNITPL TGTQGQIRLN DATA SEQUENCE cRVVNS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.019 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 2 L N 1.108 122.307 121.223 -0.040 0.000 2.485 2 L HA 0.469 5.449 4.340 1.066 0.000 0.275 2 L C 0.210 177.073 176.870 -0.011 0.000 1.207 2 L CA 0.304 55.108 54.840 -0.060 0.000 0.855 2 L CB 0.727 42.750 42.059 -0.060 0.000 1.114 2 L HN 0.789 nan 8.230 nan 0.000 0.485 3 T N 2.035 116.591 114.554 0.003 0.000 2.952 3 T HA 0.383 5.373 4.350 1.066 0.000 0.305 3 T C -2.241 172.489 174.700 0.049 0.000 1.064 3 T CA -1.458 60.667 62.100 0.042 0.000 1.008 3 T CB 2.072 70.981 68.868 0.069 0.000 1.078 3 T HN 0.238 nan 8.240 nan 0.000 0.459 4 P HA 0.005 nan 4.420 nan 0.000 0.222 4 P C 1.157 178.492 177.300 0.059 0.000 1.147 4 P CA 0.961 64.091 63.100 0.050 0.000 0.790 4 P CB 0.042 31.772 31.700 0.050 0.000 0.780 5 T N -5.661 108.925 114.554 0.053 0.000 3.144 5 T HA 0.088 5.078 4.350 1.066 0.000 0.249 5 T C 1.341 176.050 174.700 0.014 0.000 1.089 5 T CA -0.360 61.761 62.100 0.036 0.000 0.989 5 T CB -1.290 67.586 68.868 0.012 0.000 0.992 5 T HN -0.108 nan 8.240 nan 0.000 0.540 6 F N 2.038 121.889 119.950 -0.165 0.000 2.147 6 F HA -0.153 5.014 4.527 1.068 0.000 0.301 6 F C 0.992 176.552 175.800 -0.399 0.000 1.084 6 F CA 1.346 59.141 58.000 -0.342 0.000 1.268 6 F CB -0.178 38.485 39.000 -0.561 0.000 1.009 6 F HN 0.268 nan 8.300 nan 0.000 0.486 7 Y N -0.829 119.523 120.300 0.088 0.000 2.555 7 Y HA 0.151 5.340 4.550 1.065 0.000 0.259 7 Y C 1.479 177.362 175.900 -0.028 0.000 1.179 7 Y CA -0.544 57.560 58.100 0.006 0.000 1.230 7 Y CB -0.662 37.850 38.460 0.086 0.000 1.146 7 Y HN -0.052 nan 8.280 nan 0.000 0.526 8 D N -0.066 120.373 120.400 0.066 0.000 2.309 8 D HA -0.139 5.141 4.640 1.066 0.000 0.212 8 D C 1.173 177.479 176.300 0.010 0.000 0.968 8 D CA 1.255 55.276 54.000 0.035 0.000 0.882 8 D CB 0.035 40.842 40.800 0.011 0.000 0.918 8 D HN 0.528 nan 8.370 nan 0.000 0.503 9 N N -1.197 117.494 118.700 -0.015 0.000 2.545 9 N HA -0.040 5.339 4.740 1.066 0.000 0.190 9 N C 1.627 177.132 175.510 -0.008 0.000 1.043 9 N CA 0.446 53.481 53.050 -0.025 0.000 0.879 9 N CB 0.482 38.934 38.487 -0.058 0.000 1.210 9 N HN 0.003 nan 8.380 nan 0.000 0.437 10 S N -0.868 114.836 115.700 0.006 0.000 2.446 10 S HA 0.069 5.179 4.470 1.066 0.000 0.225 10 S C 1.002 175.639 174.600 0.061 0.000 1.016 10 S CA 0.030 58.253 58.200 0.039 0.000 0.943 10 S CB 0.273 63.510 63.200 0.061 0.000 0.786 10 S HN 0.312 nan 8.310 nan 0.000 0.508 11 c N 2.876 121.529 118.600 0.089 0.000 3.173 11 c HA 0.429 5.639 4.570 1.066 0.000 0.209 11 c C -1.918 172.195 174.090 0.039 0.000 1.229 11 c CA -1.226 55.120 56.329 0.029 0.000 1.109 11 c CB 0.823 43.297 42.510 -0.060 0.000 1.833 11 c HN 0.343 nan 8.230 nan 0.000 0.626 12 P HA -0.137 nan 4.420 nan 0.000 0.218 12 P C 0.881 178.186 177.300 0.008 0.000 1.146 12 P CA 1.601 64.718 63.100 0.028 0.000 0.813 12 P CB -0.009 31.699 31.700 0.014 0.000 0.778 13 N N -0.398 118.297 118.700 -0.009 0.000 2.268 13 N HA -0.016 5.363 4.740 1.066 0.000 0.204 13 N C 1.465 176.951 175.510 -0.041 0.000 1.124 13 N CA -0.153 52.883 53.050 -0.022 0.000 0.838 13 N CB -0.723 37.751 38.487 -0.023 0.000 0.994 13 N HN -0.010 nan 8.380 nan 0.000 0.489 14 V N 1.814 121.696 119.914 -0.054 0.000 2.287 14 V HA -0.289 4.471 4.120 1.066 0.000 0.248 14 V C 2.580 178.626 176.094 -0.079 0.000 1.053 14 V CA 2.799 65.043 62.300 -0.094 0.000 1.027 14 V CB -0.752 30.969 31.823 -0.170 0.000 0.646 14 V HN 0.582 nan 8.190 nan 0.000 0.447 15 S N 0.130 115.794 115.700 -0.061 0.000 2.382 15 S HA -0.232 4.878 4.470 1.066 0.000 0.228 15 S C 1.827 176.385 174.600 -0.069 0.000 1.027 15 S CA 1.698 59.853 58.200 -0.073 0.000 0.991 15 S CB -0.866 62.291 63.200 -0.071 0.000 0.823 15 S HN 0.714 nan 8.310 nan 0.000 0.469 16 N N 1.812 120.481 118.700 -0.053 0.000 2.188 16 N HA 0.103 5.482 4.740 1.066 0.000 0.184 16 N C 1.787 177.270 175.510 -0.044 0.000 1.018 16 N CA 1.413 54.436 53.050 -0.045 0.000 0.858 16 N CB -0.409 38.058 38.487 -0.033 0.000 0.989 16 N HN 0.500 nan 8.380 nan 0.000 0.426 17 I N 0.526 121.067 120.570 -0.048 0.000 2.252 17 I HA -0.176 4.633 4.170 1.066 0.000 0.245 17 I C 2.096 178.183 176.117 -0.049 0.000 1.102 17 I CA 0.644 61.916 61.300 -0.046 0.000 1.385 17 I CB -0.188 37.782 38.000 -0.050 0.000 1.064 17 I HN -0.114 nan 8.210 nan 0.000 0.414 18 V N 0.987 120.864 119.914 -0.062 0.000 2.295 18 V HA -0.283 4.477 4.120 1.066 0.000 0.246 18 V C 2.654 178.713 176.094 -0.059 0.000 1.049 18 V CA 1.973 64.234 62.300 -0.065 0.000 1.024 18 V CB -0.785 30.988 31.823 -0.085 0.000 0.648 18 V HN 0.423 nan 8.190 nan 0.000 0.447 19 R N 0.146 120.609 120.500 -0.062 0.000 2.083 19 R HA -0.204 4.775 4.340 1.066 0.000 0.237 19 R C 2.074 178.351 176.300 -0.038 0.000 1.137 19 R CA 2.214 58.282 56.100 -0.054 0.000 0.951 19 R CB -0.434 29.832 30.300 -0.056 0.000 0.851 19 R HN 0.486 nan 8.270 nan 0.000 0.434 20 D N -0.362 120.018 120.400 -0.033 0.000 2.123 20 D HA -0.136 5.144 4.640 1.066 0.000 0.196 20 D C 1.783 178.070 176.300 -0.022 0.000 0.992 20 D CA 1.846 55.831 54.000 -0.024 0.000 0.833 20 D CB -0.444 40.342 40.800 -0.023 0.000 0.954 20 D HN 0.302 nan 8.370 nan 0.000 0.455 21 T N 0.945 115.483 114.554 -0.026 0.000 2.708 21 T HA -0.075 4.914 4.350 1.066 0.000 0.266 21 T C 2.224 176.912 174.700 -0.020 0.000 1.037 21 T CA 0.643 62.729 62.100 -0.022 0.000 1.146 21 T CB -0.174 68.678 68.868 -0.026 0.000 0.865 21 T HN 0.174 nan 8.240 nan 0.000 0.435 22 I N 0.762 121.317 120.570 -0.025 0.000 2.252 22 I HA -0.134 4.676 4.170 1.066 0.000 0.245 22 I C 2.477 178.587 176.117 -0.011 0.000 1.102 22 I CA 0.788 62.076 61.300 -0.021 0.000 1.385 22 I CB -0.521 37.464 38.000 -0.026 0.000 1.064 22 I HN 0.081 nan 8.210 nan 0.000 0.414 23 V N 1.423 121.330 119.914 -0.011 0.000 2.287 23 V HA -0.334 4.426 4.120 1.066 0.000 0.248 23 V C 2.022 178.115 176.094 -0.002 0.000 1.053 23 V CA 2.452 64.750 62.300 -0.004 0.000 1.027 23 V CB -1.026 30.794 31.823 -0.006 0.000 0.646 23 V HN 0.497 nan 8.190 nan 0.000 0.447 24 N N -0.273 118.424 118.700 -0.005 0.000 2.120 24 N HA -0.232 5.148 4.740 1.066 0.000 0.188 24 N C 1.937 177.445 175.510 -0.003 0.000 1.024 24 N CA 1.244 54.292 53.050 -0.004 0.000 0.852 24 N CB -0.127 38.357 38.487 -0.006 0.000 1.003 24 N HN 0.457 nan 8.380 nan 0.000 0.424 25 E N 1.550 121.747 120.200 -0.005 0.000 2.106 25 E HA -0.037 4.952 4.350 1.066 0.000 0.192 25 E C 1.827 178.425 176.600 -0.004 0.000 0.984 25 E CA 0.724 57.121 56.400 -0.006 0.000 0.806 25 E CB -0.232 29.461 29.700 -0.012 0.000 0.750 25 E HN 0.302 nan 8.360 nan 0.000 0.458 26 L N 0.120 121.343 121.223 -0.000 0.000 2.187 26 L HA -0.157 4.823 4.340 1.066 0.000 0.213 26 L C 2.527 179.403 176.870 0.009 0.000 1.100 26 L CA 1.134 55.977 54.840 0.006 0.000 0.765 26 L CB -0.261 41.807 42.059 0.015 0.000 0.904 26 L HN 0.119 nan 8.230 nan 0.000 0.437 27 R N -0.557 119.948 120.500 0.008 0.000 2.092 27 R HA -0.119 4.860 4.340 1.066 0.000 0.231 27 R C 2.488 178.792 176.300 0.008 0.000 1.119 27 R CA 1.721 57.826 56.100 0.009 0.000 0.970 27 R CB -0.243 30.062 30.300 0.007 0.000 0.864 27 R HN 0.484 nan 8.270 nan 0.000 0.440 28 S N -0.527 115.175 115.700 0.005 0.000 2.456 28 S HA -0.036 5.074 4.470 1.066 0.000 0.224 28 S C 0.425 175.027 174.600 0.003 0.000 1.035 28 S CA 0.108 58.310 58.200 0.004 0.000 0.940 28 S CB 0.382 63.584 63.200 0.003 0.000 0.799 28 S HN 0.100 nan 8.310 nan 0.000 0.508 29 D N 2.203 122.603 120.400 -0.000 0.000 2.375 29 D HA 0.371 5.651 4.640 1.066 0.000 0.259 29 D C -2.214 174.082 176.300 -0.006 0.000 1.235 29 D CA -2.267 51.730 54.000 -0.005 0.000 0.924 29 D CB 1.888 42.681 40.800 -0.012 0.000 1.143 29 D HN -0.003 nan 8.370 nan 0.000 0.529 30 P HA -0.072 nan 4.420 nan 0.000 0.239 30 P C 1.008 178.303 177.300 -0.008 0.000 1.184 30 P CA 0.300 63.406 63.100 0.009 0.000 0.760 30 P CB 0.361 32.074 31.700 0.021 0.000 0.884 31 R N -0.493 119.988 120.500 -0.033 0.000 2.290 31 R HA 0.090 5.070 4.340 1.066 0.000 0.197 31 R C 2.011 178.241 176.300 -0.117 0.000 0.913 31 R CA -0.144 55.909 56.100 -0.078 0.000 1.040 31 R CB -0.464 29.801 30.300 -0.058 0.000 0.992 31 R HN -0.046 nan 8.270 nan 0.000 0.500 32 I N 1.457 121.980 120.570 -0.077 0.000 2.248 32 I HA -0.239 4.570 4.170 1.066 0.000 0.248 32 I C 2.003 178.063 176.117 -0.095 0.000 1.107 32 I CA 1.618 62.870 61.300 -0.081 0.000 1.373 32 I CB -0.264 37.706 38.000 -0.049 0.000 1.055 32 I HN 0.245 nan 8.210 nan 0.000 0.418 33 A N 0.275 123.049 122.820 -0.076 0.000 1.877 33 A HA -0.116 4.843 4.320 1.066 0.000 0.216 33 A C 2.517 180.010 177.584 -0.153 0.000 1.186 33 A CA 1.972 53.994 52.037 -0.024 0.000 0.620 33 A CB -1.352 17.724 19.000 0.125 0.000 0.822 33 A HN 0.525 nan 8.150 nan 0.000 0.443 34 A N -0.548 121.939 122.820 -0.555 0.000 1.902 34 A HA -0.078 4.882 4.320 1.066 0.000 0.217 34 A C 2.442 179.818 177.584 -0.347 0.000 1.181 34 A CA 2.110 53.569 52.037 -0.964 0.000 0.623 34 A CB -0.922 17.373 19.000 -1.175 0.000 0.818 34 A HN 0.462 nan 8.150 nan 0.000 0.443 35 S N -0.160 115.396 115.700 -0.241 0.000 2.370 35 S HA -0.122 4.988 4.470 1.066 0.000 0.226 35 S C 1.782 176.305 174.600 -0.129 0.000 1.033 35 S CA 1.539 59.642 58.200 -0.162 0.000 1.011 35 S CB -0.480 62.629 63.200 -0.152 0.000 0.852 35 S HN 0.547 nan 8.310 nan 0.000 0.457 36 I N 0.858 121.370 120.570 -0.097 0.000 2.315 36 I HA -0.140 4.670 4.170 1.066 0.000 0.248 36 I C 2.268 178.404 176.117 0.031 0.000 1.117 36 I CA 0.663 61.932 61.300 -0.051 0.000 1.404 36 I CB -0.268 37.708 38.000 -0.040 0.000 1.071 36 I HN 0.237 nan 8.210 nan 0.000 0.419 37 L N 1.103 122.373 121.223 0.080 0.000 2.046 37 L HA -0.194 4.786 4.340 1.066 0.000 0.208 37 L C 2.595 179.579 176.870 0.191 0.000 1.077 37 L CA 1.786 56.746 54.840 0.200 0.000 0.747 37 L CB -0.685 41.578 42.059 0.340 0.000 0.896 37 L HN 0.089 nan 8.230 nan 0.000 0.432 38 R N -0.778 119.771 120.500 0.081 0.000 2.096 38 R HA -0.127 4.853 4.340 1.066 0.000 0.235 38 R C 2.262 178.556 176.300 -0.011 0.000 1.127 38 R CA 1.558 57.676 56.100 0.030 0.000 0.968 38 R CB -0.277 29.974 30.300 -0.081 0.000 0.861 38 R HN 0.459 nan 8.270 nan 0.000 0.440 39 L N -0.647 120.572 121.223 -0.006 0.000 2.046 39 L HA -0.205 4.774 4.340 1.066 0.000 0.208 39 L C 2.553 179.499 176.870 0.126 0.000 1.077 39 L CA 1.621 56.471 54.840 0.015 0.000 0.747 39 L CB -0.639 41.388 42.059 -0.053 0.000 0.896 39 L HN 0.350 nan 8.230 nan 0.000 0.432 40 H N -0.140 118.971 119.070 0.070 0.000 2.353 40 H HA -0.265 4.931 4.556 1.068 0.000 0.300 40 H C 1.943 177.368 175.328 0.162 0.000 1.090 40 H CA 1.918 58.029 56.048 0.104 0.000 1.327 40 H CB -0.252 29.571 29.762 0.101 0.000 1.383 40 H HN 0.272 nan 8.280 nan 0.000 0.508 41 F N 0.737 120.656 119.950 -0.052 0.000 2.069 41 F HA -0.193 4.968 4.527 1.056 0.000 0.298 41 F C 2.163 177.956 175.800 -0.011 0.000 1.113 41 F CA 2.201 60.123 58.000 -0.131 0.000 1.214 41 F CB -1.067 37.846 39.000 -0.145 0.000 0.978 41 F HN 0.356 nan 8.300 nan 0.000 0.474 42 H N -1.393 117.382 119.070 -0.492 0.000 2.545 42 H HA -0.106 5.084 4.556 1.056 0.000 0.282 42 H C 1.512 176.711 175.328 -0.215 0.000 1.020 42 H CA 0.628 56.366 56.048 -0.517 0.000 1.243 42 H CB 0.032 29.610 29.762 -0.307 0.000 1.377 42 H HN 0.371 nan 8.280 nan 0.000 0.581 43 D N 0.224 120.623 120.400 -0.003 0.000 2.106 43 D HA -0.107 5.173 4.640 1.066 0.000 0.203 43 D C 2.188 178.471 176.300 -0.028 0.000 0.977 43 D CA 0.794 54.807 54.000 0.021 0.000 0.844 43 D CB -0.501 40.342 40.800 0.070 0.000 1.002 43 D HN 0.204 nan 8.370 nan 0.000 0.461 44 c N 0.033 118.589 118.600 -0.074 0.000 2.403 44 c HA -0.099 5.110 4.570 1.066 0.000 0.279 44 c C 2.299 176.402 174.090 0.021 0.000 1.269 44 c CA 0.230 56.532 56.329 -0.044 0.000 1.774 44 c CB -1.580 40.880 42.510 -0.083 0.000 1.993 44 c HN 0.285 nan 8.230 nan 0.000 0.496 45 F N 0.357 120.149 119.950 -0.262 0.000 2.811 45 F HA 0.172 5.338 4.527 1.066 0.000 0.301 45 F C 0.708 176.363 175.800 -0.243 0.000 1.151 45 F CA 0.552 58.385 58.000 -0.278 0.000 1.412 45 F CB -0.034 38.720 39.000 -0.411 0.000 1.113 45 F HN -0.042 nan 8.300 nan 0.000 0.579 46 V N 0.308 120.170 119.914 -0.086 0.000 2.385 46 V HA 0.230 4.990 4.120 1.066 0.000 0.277 46 V C 0.188 176.152 176.094 -0.216 0.000 1.012 46 V CA -0.983 61.236 62.300 -0.134 0.000 0.832 46 V CB 0.908 32.694 31.823 -0.062 0.000 1.028 46 V HN 0.284 nan 8.190 nan 0.000 0.436 47 N N 3.342 121.840 118.700 -0.336 0.000 2.800 47 N HA -0.150 5.229 4.740 1.066 0.000 0.250 47 N C 0.367 175.734 175.510 -0.238 0.000 1.078 47 N CA 1.980 54.774 53.050 -0.428 0.000 0.804 47 N CB -0.764 37.202 38.487 -0.867 0.000 1.135 47 N HN 1.834 nan 8.380 nan 0.000 0.565 48 G N -1.938 106.756 108.800 -0.177 0.000 2.756 48 G HA2 -0.225 4.374 3.960 1.066 0.000 0.678 48 G HA3 -0.225 4.374 3.960 1.066 0.000 0.678 48 G C -0.001 174.862 174.900 -0.063 0.000 1.349 48 G CA -0.410 44.620 45.100 -0.117 0.000 0.847 48 G HN 0.870 nan 8.290 nan 0.000 0.548 49 c N 1.323 119.902 118.600 -0.034 0.000 2.305 49 c HA 0.497 5.707 4.570 1.066 0.000 0.378 49 c C 0.876 174.986 174.090 0.033 0.000 1.047 49 c CA 0.149 56.486 56.329 0.013 0.000 1.385 49 c CB -1.162 41.383 42.510 0.058 0.000 1.825 49 c HN 0.800 nan 8.230 nan 0.000 0.508 50 D N 0.604 121.027 120.400 0.039 0.000 2.563 50 D HA 0.265 5.545 4.640 1.066 0.000 0.237 50 D C 1.070 177.409 176.300 0.066 0.000 1.282 50 D CA 0.221 54.249 54.000 0.047 0.000 0.816 50 D CB -0.269 40.559 40.800 0.047 0.000 1.066 50 D HN 0.613 nan 8.370 nan 0.000 0.501 51 A N 0.735 123.603 122.820 0.080 0.000 2.816 51 A HA -0.290 4.670 4.320 1.066 0.000 0.270 51 A C 1.881 179.513 177.584 0.080 0.000 1.413 51 A CA 1.437 53.528 52.037 0.090 0.000 0.866 51 A CB -2.586 16.461 19.000 0.078 0.000 1.032 51 A HN 0.805 nan 8.150 nan 0.000 0.642 52 S N -0.709 115.042 115.700 0.086 0.000 2.423 52 S HA -0.062 5.047 4.470 1.066 0.000 0.231 52 S C 1.705 176.335 174.600 0.051 0.000 1.014 52 S CA 1.207 59.446 58.200 0.066 0.000 0.965 52 S CB -0.483 62.835 63.200 0.198 0.000 0.785 52 S HN 1.227 nan 8.310 nan 0.000 0.495 53 I N 0.789 121.416 120.570 0.095 0.000 2.614 53 I HA 0.010 4.820 4.170 1.066 0.000 0.258 53 I C 1.631 177.818 176.117 0.117 0.000 1.189 53 I CA 0.933 62.303 61.300 0.117 0.000 1.462 53 I CB -0.039 38.066 38.000 0.176 0.000 1.092 53 I HN 0.315 nan 8.210 nan 0.000 0.442 54 L N 0.562 121.855 121.223 0.118 0.000 2.492 54 L HA 0.057 5.037 4.340 1.066 0.000 0.223 54 L C 0.747 177.607 176.870 -0.017 0.000 1.132 54 L CA -0.003 54.892 54.840 0.092 0.000 0.850 54 L CB -0.344 41.800 42.059 0.142 0.000 0.966 54 L HN 0.128 nan 8.230 nan 0.000 0.454 55 L N 0.496 121.720 121.223 0.001 0.000 2.416 55 L HA 0.093 5.073 4.340 1.066 0.000 0.272 55 L C 0.088 176.959 176.870 0.002 0.000 1.161 55 L CA -0.055 54.804 54.840 0.031 0.000 0.845 55 L CB 0.405 42.519 42.059 0.091 0.000 1.119 55 L HN 0.038 nan 8.230 nan 0.000 0.464 56 D N 1.311 121.707 120.400 -0.008 0.000 2.432 56 D HA 0.168 5.447 4.640 1.066 0.000 0.258 56 D C 0.053 176.335 176.300 -0.030 0.000 1.146 56 D CA -0.485 53.482 54.000 -0.056 0.000 1.015 56 D CB 0.609 41.358 40.800 -0.085 0.000 1.107 56 D HN 0.364 nan 8.370 nan 0.000 0.529 57 N N -0.098 118.554 118.700 -0.081 0.000 2.395 57 N HA 0.066 5.445 4.740 1.066 0.000 0.246 57 N C 0.027 175.373 175.510 -0.273 0.000 1.246 57 N CA 0.582 53.547 53.050 -0.142 0.000 0.879 57 N CB 0.500 38.919 38.487 -0.112 0.000 1.098 57 N HN 0.425 nan 8.380 nan 0.000 0.444 58 T N -3.657 110.622 114.554 -0.458 0.000 2.841 58 T HA 0.304 5.294 4.350 1.066 0.000 0.296 58 T C 1.052 175.523 174.700 -0.381 0.000 1.166 58 T CA -0.570 61.226 62.100 -0.507 0.000 1.007 58 T CB 0.929 69.267 68.868 -0.884 0.000 1.253 58 T HN 0.421 nan 8.240 nan 0.000 0.511 59 T N -1.273 113.117 114.554 -0.273 0.000 3.118 59 T HA 0.031 5.021 4.350 1.066 0.000 0.260 59 T C 1.820 176.422 174.700 -0.162 0.000 1.139 59 T CA 1.072 63.067 62.100 -0.176 0.000 1.085 59 T CB -0.606 68.191 68.868 -0.119 0.000 0.934 59 T HN 0.783 nan 8.240 nan 0.000 0.518 60 S N 0.686 116.244 115.700 -0.237 0.000 2.483 60 S HA 0.357 5.467 4.470 1.066 0.000 0.221 60 S C 0.227 174.813 174.600 -0.024 0.000 1.030 60 S CA -0.799 57.329 58.200 -0.120 0.000 0.925 60 S CB -0.458 62.697 63.200 -0.075 0.000 0.795 60 S HN 0.700 nan 8.310 nan 0.000 0.511 61 F N 0.149 120.051 119.950 -0.081 0.000 2.619 61 F HA 0.818 5.983 4.527 1.064 0.000 0.308 61 F C -0.694 175.047 175.800 -0.098 0.000 1.097 61 F CA -1.620 56.319 58.000 -0.101 0.000 0.953 61 F CB 0.892 39.798 39.000 -0.157 0.000 1.287 61 F HN -0.306 nan 8.300 nan 0.000 0.446 62 R N 1.122 121.737 120.500 0.193 0.000 2.531 62 R HA 0.381 5.361 4.340 1.066 0.000 0.273 62 R C -0.025 176.368 176.300 0.156 0.000 1.070 62 R CA -0.608 55.550 56.100 0.097 0.000 1.112 62 R CB 1.325 31.642 30.300 0.029 0.000 1.049 62 R HN 0.942 nan 8.270 nan 0.000 0.508 63 T N 0.092 114.689 114.554 0.072 0.000 2.913 63 T HA 0.055 5.044 4.350 1.066 0.000 0.297 63 T C 1.010 175.709 174.700 -0.002 0.000 1.029 63 T CA -0.180 61.946 62.100 0.044 0.000 1.104 63 T CB 0.491 69.345 68.868 -0.022 0.000 0.964 63 T HN 0.475 nan 8.240 nan 0.000 0.532 64 E N 1.780 121.976 120.200 -0.006 0.000 2.418 64 E HA -0.021 4.968 4.350 1.066 0.000 0.197 64 E C 1.836 178.437 176.600 0.003 0.000 1.026 64 E CA 0.502 56.901 56.400 -0.001 0.000 0.862 64 E CB 0.173 29.889 29.700 0.026 0.000 0.799 64 E HN 0.626 nan 8.360 nan 0.000 0.518 65 K N 0.670 121.057 120.400 -0.022 0.000 2.360 65 K HA -0.101 4.858 4.320 1.066 0.000 0.201 65 K C 0.634 177.235 176.600 0.003 0.000 1.046 65 K CA 0.747 57.029 56.287 -0.007 0.000 0.945 65 K CB 0.183 32.598 32.500 -0.143 0.000 0.750 65 K HN 0.039 nan 8.250 nan 0.000 0.464 66 D N 0.442 120.819 120.400 -0.039 0.000 2.368 66 D HA 0.100 5.379 4.640 1.066 0.000 0.218 66 D C -0.055 176.148 176.300 -0.162 0.000 1.112 66 D CA 0.074 54.030 54.000 -0.073 0.000 0.834 66 D CB 0.321 41.072 40.800 -0.081 0.000 0.953 66 D HN 0.124 nan 8.370 nan 0.000 0.505 67 A N -0.197 122.551 122.820 -0.121 0.000 2.386 67 A HA 0.218 5.178 4.320 1.066 0.000 0.248 67 A C 0.794 178.290 177.584 -0.146 0.000 1.082 67 A CA -0.333 51.589 52.037 -0.191 0.000 0.789 67 A CB 0.177 19.132 19.000 -0.075 0.000 1.025 67 A HN -0.018 nan 8.150 nan 0.000 0.490 68 F N 1.385 121.385 119.950 0.084 0.000 2.202 68 F HA -0.056 5.142 4.527 1.119 0.000 0.301 68 F C 2.380 178.257 175.800 0.128 0.000 1.082 68 F CA 1.924 59.997 58.000 0.121 0.000 1.313 68 F CB -0.596 38.486 39.000 0.137 0.000 1.024 68 F HN 0.617 nan 8.300 nan 0.000 0.495 69 G N -1.405 107.523 108.800 0.213 0.000 2.985 69 G HA2 -0.069 4.530 3.960 1.066 0.000 0.209 69 G HA3 -0.069 4.530 3.960 1.066 0.000 0.209 69 G C 1.375 176.419 174.900 0.241 0.000 1.165 69 G CA 0.252 45.447 45.100 0.159 0.000 0.776 69 G HN 0.235 nan 8.290 nan 0.000 0.541 70 N N 0.174 118.991 118.700 0.194 0.000 2.503 70 N HA 0.140 5.520 4.740 1.066 0.000 0.210 70 N C 1.111 176.739 175.510 0.198 0.000 1.077 70 N CA 0.193 53.378 53.050 0.225 0.000 0.855 70 N CB 0.278 38.888 38.487 0.205 0.000 1.323 70 N HN 0.172 nan 8.380 nan 0.000 0.452 71 A N 1.708 124.619 122.820 0.152 0.000 2.548 71 A HA 0.135 5.095 4.320 1.066 0.000 0.247 71 A C 0.820 178.505 177.584 0.168 0.000 1.067 71 A CA 0.278 52.395 52.037 0.134 0.000 0.757 71 A CB -0.463 18.590 19.000 0.087 0.000 0.996 71 A HN 0.479 nan 8.150 nan 0.000 0.504 72 N N 0.251 119.039 118.700 0.145 0.000 2.714 72 N HA -0.194 5.185 4.740 1.066 0.000 0.250 72 N C 0.428 176.034 175.510 0.160 0.000 1.117 72 N CA 1.855 54.986 53.050 0.135 0.000 0.719 72 N CB -1.050 37.507 38.487 0.117 0.000 1.081 72 N HN 0.798 nan 8.380 nan 0.000 0.557 73 S N -2.202 113.603 115.700 0.176 0.000 3.770 73 S HA 0.540 5.650 4.470 1.066 0.000 0.238 73 S C 0.157 174.827 174.600 0.116 0.000 1.143 73 S CA 0.488 58.791 58.200 0.172 0.000 0.869 73 S CB -0.411 62.926 63.200 0.230 0.000 1.057 73 S HN 0.671 nan 8.310 nan 0.000 0.507 74 A N 3.335 126.238 122.820 0.139 0.000 2.540 74 A HA 0.553 5.513 4.320 1.066 0.000 0.239 74 A C 0.357 177.937 177.584 -0.006 0.000 1.061 74 A CA 0.115 52.191 52.037 0.066 0.000 0.758 74 A CB -0.196 18.939 19.000 0.225 0.000 0.991 74 A HN 0.752 nan 8.150 nan 0.000 0.502 75 R N 0.563 120.908 120.500 -0.259 0.000 2.766 75 R HA 0.714 5.694 4.340 1.066 0.000 0.270 75 R C 0.421 176.438 176.300 -0.472 0.000 1.035 75 R CA -0.404 55.528 56.100 -0.280 0.000 0.911 75 R CB 0.546 30.794 30.300 -0.087 0.000 1.243 75 R HN 2.019 nan 8.270 nan 0.000 0.460 76 G N -0.249 108.374 108.800 -0.295 0.000 2.159 76 G HA2 -0.260 4.340 3.960 1.066 0.000 0.227 76 G HA3 -0.260 4.340 3.960 1.066 0.000 0.227 76 G C 0.172 174.952 174.900 -0.200 0.000 0.986 76 G CA 0.248 45.212 45.100 -0.227 0.000 0.651 76 G HN 0.446 nan 8.290 nan 0.000 0.523 77 F N 1.323 121.283 119.950 0.016 0.000 2.120 77 F HA 0.044 5.207 4.527 1.060 0.000 0.300 77 F C 0.659 176.466 175.800 0.012 0.000 1.095 77 F CA 1.960 59.971 58.000 0.017 0.000 1.249 77 F CB -1.474 37.538 39.000 0.021 0.000 0.995 77 F HN 0.253 nan 8.300 nan 0.000 0.480 78 P HA -0.097 nan 4.420 nan 0.000 0.219 78 P C 1.928 179.262 177.300 0.056 0.000 1.150 78 P CA 1.127 64.286 63.100 0.099 0.000 0.814 78 P CB 0.026 31.771 31.700 0.076 0.000 0.787 79 V N -0.087 119.846 119.914 0.031 0.000 2.407 79 V HA -0.206 4.554 4.120 1.066 0.000 0.248 79 V C 2.274 178.374 176.094 0.010 0.000 1.055 79 V CA 1.472 63.776 62.300 0.006 0.000 1.049 79 V CB -1.049 30.762 31.823 -0.020 0.000 0.662 79 V HN 0.056 nan 8.190 nan 0.000 0.455 80 I N 0.202 120.787 120.570 0.025 0.000 2.315 80 I HA -0.169 4.640 4.170 1.066 0.000 0.248 80 I C 2.279 178.420 176.117 0.040 0.000 1.117 80 I CA 1.476 62.796 61.300 0.033 0.000 1.404 80 I CB -1.269 36.772 38.000 0.069 0.000 1.071 80 I HN 0.348 nan 8.210 nan 0.000 0.419 81 D N 0.499 120.933 120.400 0.058 0.000 2.117 81 D HA -0.199 5.081 4.640 1.066 0.000 0.197 81 D C 2.266 178.580 176.300 0.023 0.000 0.987 81 D CA 0.983 55.010 54.000 0.045 0.000 0.829 81 D CB -0.182 40.649 40.800 0.051 0.000 0.961 81 D HN 0.305 nan 8.370 nan 0.000 0.460 82 R N 0.610 121.121 120.500 0.018 0.000 2.070 82 R HA -0.124 4.855 4.340 1.066 0.000 0.233 82 R C 2.573 178.870 176.300 -0.004 0.000 1.137 82 R CA 1.637 57.740 56.100 0.006 0.000 0.945 82 R CB -0.166 30.137 30.300 0.004 0.000 0.845 82 R HN 0.229 nan 8.270 nan 0.000 0.430 83 M N -0.276 119.319 119.600 -0.008 0.000 2.229 83 M HA -0.032 5.088 4.480 1.066 0.000 0.264 83 M C 2.014 178.299 176.300 -0.025 0.000 1.063 83 M CA 1.697 56.984 55.300 -0.021 0.000 1.114 83 M CB -0.283 32.300 32.600 -0.030 0.000 1.387 83 M HN -0.137 nan 8.290 nan 0.000 0.420 84 K N 1.551 121.943 120.400 -0.014 0.000 2.057 84 K HA 0.022 4.981 4.320 1.066 0.000 0.207 84 K C 2.018 178.608 176.600 -0.016 0.000 1.049 84 K CA 2.034 58.311 56.287 -0.016 0.000 0.931 84 K CB -0.728 31.773 32.500 0.002 0.000 0.714 84 K HN 0.435 nan 8.250 nan 0.000 0.440 85 A N 0.582 123.397 122.820 -0.008 0.000 1.902 85 A HA -0.017 4.942 4.320 1.066 0.000 0.217 85 A C 2.408 179.983 177.584 -0.015 0.000 1.181 85 A CA 2.051 54.083 52.037 -0.008 0.000 0.623 85 A CB -1.135 17.863 19.000 -0.002 0.000 0.818 85 A HN 0.439 nan 8.150 nan 0.000 0.443 86 A N -0.636 122.173 122.820 -0.018 0.000 1.902 86 A HA -0.005 4.955 4.320 1.066 0.000 0.217 86 A C 2.204 179.769 177.584 -0.032 0.000 1.181 86 A CA 1.825 53.848 52.037 -0.023 0.000 0.623 86 A CB -0.868 18.118 19.000 -0.024 0.000 0.818 86 A HN 0.405 nan 8.150 nan 0.000 0.443 87 V N 0.131 120.020 119.914 -0.042 0.000 2.548 87 V HA -0.154 4.605 4.120 1.066 0.000 0.249 87 V C 2.424 178.487 176.094 -0.052 0.000 1.055 87 V CA 1.840 64.104 62.300 -0.061 0.000 1.065 87 V CB -0.630 31.141 31.823 -0.087 0.000 0.681 87 V HN 0.485 nan 8.190 nan 0.000 0.462 88 E N 0.154 120.332 120.200 -0.037 0.000 2.204 88 E HA -0.114 4.876 4.350 1.066 0.000 0.194 88 E C 2.447 179.035 176.600 -0.019 0.000 0.989 88 E CA 1.214 57.599 56.400 -0.025 0.000 0.824 88 E CB -0.118 29.574 29.700 -0.014 0.000 0.756 88 E HN 0.559 nan 8.360 nan 0.000 0.477 89 S N 0.576 116.264 115.700 -0.020 0.000 2.377 89 S HA -0.022 5.088 4.470 1.066 0.000 0.223 89 S C 2.044 176.634 174.600 -0.018 0.000 1.030 89 S CA 0.832 59.023 58.200 -0.015 0.000 0.970 89 S CB 0.027 63.218 63.200 -0.014 0.000 0.830 89 S HN 0.371 nan 8.310 nan 0.000 0.473 90 A N 0.749 123.554 122.820 -0.025 0.000 1.898 90 A HA -0.031 4.929 4.320 1.066 0.000 0.216 90 A C 1.387 178.956 177.584 -0.025 0.000 1.181 90 A CA 1.198 53.220 52.037 -0.026 0.000 0.620 90 A CB -0.579 18.400 19.000 -0.034 0.000 0.819 90 A HN 0.773 nan 8.150 nan 0.000 0.442 91 c N -3.362 115.219 118.600 -0.031 0.000 3.123 91 c HA 0.600 5.810 4.570 1.066 0.000 0.284 91 c C -3.247 170.832 174.090 -0.018 0.000 1.076 91 c CA -2.815 53.500 56.329 -0.024 0.000 1.416 91 c CB 0.174 42.664 42.510 -0.033 0.000 1.841 91 c HN 0.165 nan 8.230 nan 0.000 0.501 92 P HA 0.109 nan 4.420 nan 0.000 0.262 92 P C 0.348 177.655 177.300 0.011 0.000 1.182 92 P CA 0.985 64.085 63.100 -0.000 0.000 0.761 92 P CB 0.252 31.953 31.700 0.002 0.000 0.795 93 R N 0.680 121.188 120.500 0.014 0.000 3.405 93 R HA -0.187 4.792 4.340 1.066 0.000 0.258 93 R C 0.422 176.755 176.300 0.055 0.000 1.030 93 R CA 0.900 57.018 56.100 0.031 0.000 0.691 93 R CB -2.704 27.616 30.300 0.032 0.000 1.093 93 R HN 0.520 nan 8.270 nan 0.000 0.448 94 T N -1.481 113.101 114.554 0.048 0.000 3.138 94 T HA 0.129 5.118 4.350 1.066 0.000 0.245 94 T C 0.652 175.441 174.700 0.148 0.000 0.982 94 T CA 0.396 62.559 62.100 0.105 0.000 1.134 94 T CB 0.636 69.543 68.868 0.065 0.000 1.032 94 T HN 0.053 nan 8.240 nan 0.000 0.442 95 V N 4.351 124.223 119.914 -0.070 0.000 2.406 95 V HA 0.423 5.183 4.120 1.066 0.000 0.272 95 V C 0.490 176.574 176.094 -0.016 0.000 1.043 95 V CA -1.022 61.148 62.300 -0.216 0.000 0.915 95 V CB 0.885 32.416 31.823 -0.488 0.000 0.988 95 V HN 0.586 nan 8.190 nan 0.000 0.466 96 S N 3.444 119.205 115.700 0.103 0.000 2.584 96 S HA 0.055 5.164 4.470 1.066 0.000 0.270 96 S C 1.210 175.834 174.600 0.040 0.000 1.346 96 S CA -0.447 57.799 58.200 0.078 0.000 1.018 96 S CB 0.834 64.089 63.200 0.092 0.000 0.899 96 S HN 0.725 nan 8.310 nan 0.000 0.542 97 c N 1.390 120.014 118.600 0.040 0.000 2.435 97 c HA 0.055 5.265 4.570 1.066 0.000 0.279 97 c C 3.122 177.243 174.090 0.052 0.000 1.321 97 c CA 0.833 57.185 56.329 0.040 0.000 1.752 97 c CB -2.079 40.461 42.510 0.050 0.000 1.959 97 c HN 1.012 nan 8.230 nan 0.000 0.500 98 A N 0.868 123.724 122.820 0.060 0.000 1.883 98 A HA -0.218 4.741 4.320 1.066 0.000 0.217 98 A C 1.819 179.444 177.584 0.069 0.000 1.186 98 A CA 2.240 54.321 52.037 0.073 0.000 0.624 98 A CB -0.583 18.451 19.000 0.056 0.000 0.822 98 A HN 0.510 nan 8.150 nan 0.000 0.444 99 D N -0.672 119.763 120.400 0.059 0.000 2.117 99 D HA -0.087 5.192 4.640 1.066 0.000 0.198 99 D C 1.871 178.179 176.300 0.014 0.000 0.982 99 D CA 1.053 55.093 54.000 0.066 0.000 0.828 99 D CB -0.384 40.529 40.800 0.188 0.000 0.967 99 D HN 0.310 nan 8.370 nan 0.000 0.464 100 L N 0.590 121.809 121.223 -0.007 0.000 2.012 100 L HA -0.156 4.824 4.340 1.066 0.000 0.210 100 L C 2.094 178.934 176.870 -0.049 0.000 1.073 100 L CA 1.345 56.158 54.840 -0.046 0.000 0.748 100 L CB -0.557 41.478 42.059 -0.039 0.000 0.891 100 L HN 0.035 nan 8.230 nan 0.000 0.431 101 L N -1.304 119.912 121.223 -0.012 0.000 2.141 101 L HA -0.134 4.845 4.340 1.066 0.000 0.209 101 L C 2.238 179.023 176.870 -0.141 0.000 1.094 101 L CA 2.209 57.043 54.840 -0.009 0.000 0.763 101 L CB -0.935 41.180 42.059 0.094 0.000 0.908 101 L HN 0.326 nan 8.230 nan 0.000 0.437 102 T N -0.282 114.160 114.554 -0.187 0.000 2.777 102 T HA -0.087 4.902 4.350 1.066 0.000 0.266 102 T C 1.969 176.442 174.700 -0.378 0.000 1.040 102 T CA 1.868 63.675 62.100 -0.489 0.000 1.141 102 T CB -0.239 68.520 68.868 -0.181 0.000 0.868 102 T HN 0.306 nan 8.240 nan 0.000 0.444 103 I N 1.459 121.896 120.570 -0.222 0.000 2.226 103 I HA -0.155 4.655 4.170 1.066 0.000 0.245 103 I C 2.926 178.909 176.117 -0.223 0.000 1.100 103 I CA 1.030 62.198 61.300 -0.220 0.000 1.374 103 I CB -0.471 37.444 38.000 -0.141 0.000 1.057 103 I HN 0.184 nan 8.210 nan 0.000 0.413 104 A N 0.780 123.497 122.820 -0.171 0.000 1.933 104 A HA -0.159 4.801 4.320 1.066 0.000 0.218 104 A C 2.535 180.039 177.584 -0.133 0.000 1.175 104 A CA 1.862 53.821 52.037 -0.129 0.000 0.628 104 A CB -0.731 18.218 19.000 -0.083 0.000 0.814 104 A HN 0.438 nan 8.150 nan 0.000 0.444 105 A N -1.023 121.689 122.820 -0.180 0.000 1.873 105 A HA -0.186 4.774 4.320 1.066 0.000 0.215 105 A C 2.223 179.727 177.584 -0.133 0.000 1.186 105 A CA 1.731 53.700 52.037 -0.114 0.000 0.616 105 A CB -0.513 18.376 19.000 -0.186 0.000 0.823 105 A HN 0.550 nan 8.150 nan 0.000 0.442 106 Q N -0.613 119.003 119.800 -0.306 0.000 2.050 106 Q HA -0.212 4.768 4.340 1.066 0.000 0.202 106 Q C 2.027 177.772 176.000 -0.425 0.000 0.980 106 Q CA 1.787 57.258 55.803 -0.554 0.000 0.840 106 Q CB -0.341 27.799 28.738 -0.998 0.000 0.898 106 Q HN 0.646 nan 8.270 nan 0.000 0.424 107 Q N 0.033 119.646 119.800 -0.311 0.000 2.170 107 Q HA -0.061 4.918 4.340 1.066 0.000 0.203 107 Q C 2.218 178.142 176.000 -0.126 0.000 0.976 107 Q CA 1.346 57.023 55.803 -0.210 0.000 0.858 107 Q CB -0.210 28.431 28.738 -0.160 0.000 0.907 107 Q HN 0.300 nan 8.270 nan 0.000 0.433 108 S N 0.324 115.975 115.700 -0.082 0.000 2.368 108 S HA -0.091 5.019 4.470 1.066 0.000 0.225 108 S C 2.184 176.808 174.600 0.039 0.000 1.030 108 S CA 1.012 59.220 58.200 0.014 0.000 0.999 108 S CB -0.163 63.074 63.200 0.062 0.000 0.844 108 S HN 0.139 nan 8.310 nan 0.000 0.459 109 V N 1.707 121.582 119.914 -0.066 0.000 2.295 109 V HA -0.184 4.575 4.120 1.066 0.000 0.246 109 V C 2.511 178.401 176.094 -0.341 0.000 1.049 109 V CA 2.130 64.233 62.300 -0.329 0.000 1.024 109 V CB -1.260 30.291 31.823 -0.453 0.000 0.648 109 V HN 0.515 nan 8.190 nan 0.000 0.447 110 T N 0.292 114.712 114.554 -0.224 0.000 2.777 110 T HA -0.110 4.880 4.350 1.066 0.000 0.266 110 T C 1.894 176.550 174.700 -0.073 0.000 1.040 110 T CA 1.400 63.406 62.100 -0.155 0.000 1.141 110 T CB -0.301 68.484 68.868 -0.138 0.000 0.868 110 T HN 0.285 nan 8.240 nan 0.000 0.444 111 L N 0.761 121.958 121.223 -0.044 0.000 2.131 111 L HA -0.040 4.940 4.340 1.066 0.000 0.210 111 L C 2.674 179.575 176.870 0.051 0.000 1.092 111 L CA 0.925 55.769 54.840 0.006 0.000 0.759 111 L CB -0.490 41.576 42.059 0.012 0.000 0.903 111 L HN 0.237 nan 8.230 nan 0.000 0.435 112 A N -0.670 122.197 122.820 0.078 0.000 2.238 112 A HA 0.300 5.260 4.320 1.066 0.000 0.208 112 A C 1.661 179.318 177.584 0.122 0.000 1.177 112 A CA 0.759 52.889 52.037 0.155 0.000 0.804 112 A CB -0.416 18.763 19.000 0.299 0.000 0.823 112 A HN 0.535 nan 8.150 nan 0.000 0.482 113 G N -2.289 106.553 108.800 0.071 0.000 2.159 113 G HA2 -0.027 4.573 3.960 1.066 0.000 0.227 113 G HA3 -0.027 4.573 3.960 1.066 0.000 0.227 113 G C 0.730 175.711 174.900 0.136 0.000 0.986 113 G CA 0.199 45.368 45.100 0.115 0.000 0.651 113 G HN 1.283 nan 8.290 nan 0.000 0.523 114 G N 0.217 108.955 108.800 -0.103 0.000 2.535 114 G HA2 0.710 5.310 3.960 1.066 0.000 0.282 114 G HA3 0.710 5.310 3.960 1.066 0.000 0.282 114 G C -1.605 172.975 174.900 -0.534 0.000 1.350 114 G CA -0.434 44.339 45.100 -0.545 0.000 1.039 114 G HN 0.285 nan 8.290 nan 0.000 0.509 115 P HA 0.164 nan 4.420 nan 0.000 0.270 115 P C -0.557 176.778 177.300 0.058 0.000 1.223 115 P CA 0.018 62.939 63.100 -0.297 0.000 0.785 115 P CB 1.381 32.834 31.700 -0.411 0.000 0.923 116 S N 1.558 117.356 115.700 0.164 0.000 2.478 116 S HA 0.741 5.850 4.470 1.066 0.000 0.312 116 S C -1.388 173.399 174.600 0.311 0.000 1.094 116 S CA -0.592 57.703 58.200 0.158 0.000 1.081 116 S CB 0.015 63.244 63.200 0.048 0.000 1.007 116 S HN 0.619 nan 8.310 nan 0.000 0.475 117 W N 3.543 124.793 121.300 -0.085 0.000 3.005 117 W HA 0.615 5.914 4.660 1.064 0.000 0.343 117 W C -1.780 174.707 176.519 -0.053 0.000 1.243 117 W CA -1.103 56.205 57.345 -0.062 0.000 1.186 117 W CB 0.596 30.014 29.460 -0.071 0.000 1.453 117 W HN 0.461 nan 8.180 nan 0.000 0.575 118 R N 2.654 123.152 120.500 -0.003 0.000 2.207 118 R HA 0.453 5.432 4.340 1.066 0.000 0.334 118 R C 0.057 176.323 176.300 -0.057 0.000 1.013 118 R CA -0.813 55.216 56.100 -0.119 0.000 0.858 118 R CB 1.452 31.748 30.300 -0.006 0.000 1.094 118 R HN 0.539 nan 8.270 nan 0.000 0.457 119 V N 1.448 121.223 119.914 -0.231 0.000 2.775 119 V HA 0.326 5.086 4.120 1.066 0.000 0.299 119 V C -2.237 173.874 176.094 0.027 0.000 1.062 119 V CA -2.156 60.121 62.300 -0.038 0.000 1.063 119 V CB 0.562 32.304 31.823 -0.134 0.000 0.994 119 V HN 0.535 nan 8.190 nan 0.000 0.483 120 P HA 0.434 nan 4.420 nan 0.000 0.269 120 P C -0.683 176.613 177.300 -0.006 0.000 1.209 120 P CA 0.122 63.242 63.100 0.034 0.000 0.776 120 P CB 0.527 32.249 31.700 0.038 0.000 0.876 121 L N 1.024 122.217 121.223 -0.051 0.000 2.303 121 L HA 0.759 5.739 4.340 1.066 0.000 0.256 121 L C 1.013 177.595 176.870 -0.481 0.000 1.034 121 L CA -0.553 54.195 54.840 -0.153 0.000 0.832 121 L CB 2.006 44.043 42.059 -0.036 0.000 1.403 121 L HN 0.623 nan 8.230 nan 0.000 0.419 122 G N 0.278 108.559 108.800 -0.866 0.000 2.198 122 G HA2 -0.131 4.468 3.960 1.066 0.000 0.156 122 G HA3 -0.131 4.468 3.960 1.066 0.000 0.156 122 G C 0.006 174.514 174.900 -0.654 0.000 1.012 122 G CA -0.681 43.523 45.100 -1.494 0.000 0.692 122 G HN 0.444 nan 8.290 nan 0.000 0.492 123 R N 0.187 120.483 120.500 -0.340 0.000 2.641 123 R HA 0.701 5.680 4.340 1.066 0.000 0.269 123 R C 0.556 176.798 176.300 -0.097 0.000 1.074 123 R CA 0.041 56.049 56.100 -0.154 0.000 1.133 123 R CB 0.662 30.926 30.300 -0.059 0.000 1.029 123 R HN 0.255 nan 8.270 nan 0.000 0.488 124 R N 0.294 120.767 120.500 -0.046 0.000 2.892 124 R HA 0.268 5.248 4.340 1.066 0.000 0.265 124 R C -0.993 175.318 176.300 0.018 0.000 1.025 124 R CA -0.990 55.109 56.100 -0.002 0.000 0.982 124 R CB 1.337 31.639 30.300 0.003 0.000 1.185 124 R HN 0.524 nan 8.270 nan 0.000 0.484 125 D N 1.036 121.455 120.400 0.033 0.000 2.256 125 D HA 0.074 5.354 4.640 1.066 0.000 0.250 125 D C 0.129 176.450 176.300 0.035 0.000 1.093 125 D CA -0.022 54.000 54.000 0.037 0.000 0.882 125 D CB 1.524 42.349 40.800 0.041 0.000 1.185 125 D HN 0.495 nan 8.370 nan 0.000 0.437 126 S N 1.230 116.954 115.700 0.041 0.000 2.576 126 S HA 0.067 5.177 4.470 1.066 0.000 0.272 126 S C 0.976 175.572 174.600 -0.006 0.000 1.352 126 S CA -0.343 57.882 58.200 0.041 0.000 1.021 126 S CB 0.606 63.858 63.200 0.088 0.000 0.887 126 S HN 0.462 nan 8.310 nan 0.000 0.542 127 L N 1.042 122.248 121.223 -0.029 0.000 2.667 127 L HA 0.289 5.269 4.340 1.066 0.000 0.232 127 L C 0.726 177.496 176.870 -0.166 0.000 1.138 127 L CA -0.171 54.643 54.840 -0.043 0.000 0.921 127 L CB -0.647 41.409 42.059 -0.005 0.000 1.180 127 L HN 0.839 nan 8.230 nan 0.000 0.487 128 Q N -1.233 118.310 119.800 -0.428 0.000 2.687 128 Q HA 0.730 5.710 4.340 1.066 0.000 0.295 128 Q C -1.569 173.610 176.000 -1.369 0.000 0.920 128 Q CA -0.951 54.181 55.803 -1.119 0.000 0.766 128 Q CB 2.015 30.174 28.738 -0.966 0.000 1.467 128 Q HN -0.081 nan 8.270 nan 0.000 0.415 129 A N 0.623 122.319 122.820 -1.873 0.000 2.330 129 A HA 0.837 5.797 4.320 1.066 0.000 0.329 129 A C -1.360 175.561 177.584 -1.104 0.000 1.135 129 A CA -0.676 50.723 52.037 -1.062 0.000 0.817 129 A CB 0.640 19.342 19.000 -0.496 0.000 1.269 129 A HN 0.531 nan 8.150 nan 0.000 0.469 130 F N 2.222 122.061 119.950 -0.185 0.000 2.550 130 F HA 0.262 5.426 4.527 1.062 0.000 0.348 130 F C 0.852 176.611 175.800 -0.069 0.000 1.219 130 F CA -0.477 57.453 58.000 -0.116 0.000 1.203 130 F CB 1.087 40.023 39.000 -0.106 0.000 1.436 130 F HN 0.509 nan 8.300 nan 0.000 0.541 131 L N 1.080 122.333 121.223 0.051 0.000 1.994 131 L HA -0.139 4.841 4.340 1.066 0.000 0.208 131 L C 1.852 178.746 176.870 0.039 0.000 1.071 131 L CA 2.140 56.996 54.840 0.026 0.000 0.745 131 L CB -0.376 41.682 42.059 -0.002 0.000 0.892 131 L HN 0.340 nan 8.230 nan 0.000 0.431 132 D N -0.558 119.880 120.400 0.063 0.000 2.117 132 D HA -0.199 5.080 4.640 1.066 0.000 0.197 132 D C 2.219 178.565 176.300 0.078 0.000 0.987 132 D CA 1.492 55.535 54.000 0.072 0.000 0.829 132 D CB -0.217 40.629 40.800 0.077 0.000 0.961 132 D HN 0.313 nan 8.370 nan 0.000 0.460 133 L N 0.939 122.215 121.223 0.089 0.000 2.083 133 L HA -0.069 4.910 4.340 1.066 0.000 0.209 133 L C 2.152 179.037 176.870 0.024 0.000 1.083 133 L CA 1.488 56.355 54.840 0.045 0.000 0.752 133 L CB -0.665 41.398 42.059 0.006 0.000 0.899 133 L HN -0.050 nan 8.230 nan 0.000 0.433 134 A N -0.613 122.225 122.820 0.031 0.000 1.902 134 A HA -0.199 4.761 4.320 1.066 0.000 0.217 134 A C 2.069 179.654 177.584 0.002 0.000 1.181 134 A CA 1.748 53.773 52.037 -0.020 0.000 0.623 134 A CB -0.705 18.277 19.000 -0.029 0.000 0.818 134 A HN 0.564 nan 8.150 nan 0.000 0.443 135 N N 0.287 119.021 118.700 0.057 0.000 2.309 135 N HA -0.061 5.318 4.740 1.066 0.000 0.182 135 N C 1.718 177.333 175.510 0.175 0.000 1.018 135 N CA 1.410 54.557 53.050 0.161 0.000 0.876 135 N CB -0.393 38.228 38.487 0.223 0.000 0.972 135 N HN 0.500 nan 8.380 nan 0.000 0.434 136 A N 0.567 123.461 122.820 0.123 0.000 1.935 136 A HA 0.046 5.006 4.320 1.066 0.000 0.214 136 A C 1.909 179.566 177.584 0.122 0.000 1.178 136 A CA 0.890 53.002 52.037 0.125 0.000 0.640 136 A CB -0.076 18.977 19.000 0.088 0.000 0.825 136 A HN 0.158 nan 8.150 nan 0.000 0.447 137 N N -0.233 118.510 118.700 0.071 0.000 2.395 137 N HA 0.139 5.519 4.740 1.066 0.000 0.175 137 N C 0.199 175.773 175.510 0.108 0.000 1.029 137 N CA 0.212 53.307 53.050 0.075 0.000 0.897 137 N CB -0.240 38.246 38.487 -0.002 0.000 0.991 137 N HN 0.376 nan 8.380 nan 0.000 0.441 138 L N 3.509 124.719 121.223 -0.021 0.000 2.418 138 L HA 0.196 5.176 4.340 1.066 0.000 0.274 138 L C -1.844 174.947 176.870 -0.131 0.000 1.135 138 L CA -1.375 53.359 54.840 -0.176 0.000 0.870 138 L CB 0.215 42.016 42.059 -0.430 0.000 1.154 138 L HN -0.019 nan 8.230 nan 0.000 0.462 139 P HA 0.215 nan 4.420 nan 0.000 0.272 139 P C -0.948 175.857 177.300 -0.824 0.000 1.223 139 P CA -0.422 62.380 63.100 -0.496 0.000 0.784 139 P CB 1.383 33.071 31.700 -0.019 0.000 0.923 140 A N 3.273 125.032 122.820 -1.767 0.000 2.337 140 A HA 0.573 5.533 4.320 1.066 0.000 0.331 140 A C -1.589 175.442 177.584 -0.922 0.000 1.137 140 A CA -1.753 49.531 52.037 -1.255 0.000 0.807 140 A CB 0.655 18.664 19.000 -1.652 0.000 1.250 140 A HN 0.361 nan 8.150 nan 0.000 0.468 141 P HA -0.145 nan 4.420 nan 0.000 0.221 141 P C 0.718 178.051 177.300 0.055 0.000 1.145 141 P CA 1.330 64.344 63.100 -0.143 0.000 0.795 141 P CB -0.153 31.501 31.700 -0.077 0.000 0.775 142 F N -3.590 116.479 119.950 0.199 0.000 2.732 142 F HA 0.377 4.993 4.527 0.147 0.000 0.303 142 F C 0.570 176.614 175.800 0.406 0.000 1.110 142 F CA -1.582 56.593 58.000 0.292 0.000 1.355 142 F CB -1.280 37.867 39.000 0.245 0.000 1.081 142 F HN -0.365 nan 8.300 nan 0.000 0.565 143 F N 2.661 122.604 119.950 -0.013 0.000 2.518 143 F HA 0.268 5.437 4.527 1.070 0.000 0.359 143 F C 1.369 177.256 175.800 0.144 0.000 1.118 143 F CA -1.305 56.738 58.000 0.072 0.000 1.287 143 F CB 0.560 39.561 39.000 0.001 0.000 1.132 143 F HN 0.095 nan 8.300 nan 0.000 0.587 144 T N 0.972 115.670 114.554 0.240 0.000 2.788 144 T HA 0.252 5.242 4.350 1.066 0.000 0.280 144 T C 1.133 175.925 174.700 0.154 0.000 0.984 144 T CA -0.784 61.423 62.100 0.179 0.000 0.972 144 T CB 0.829 69.760 68.868 0.105 0.000 1.039 144 T HN 0.471 nan 8.240 nan 0.000 0.530 145 L N 1.385 122.680 121.223 0.120 0.000 2.046 145 L HA 0.156 5.136 4.340 1.066 0.000 0.208 145 L C -0.890 176.023 176.870 0.071 0.000 1.077 145 L CA 1.641 56.536 54.840 0.093 0.000 0.747 145 L CB -1.680 40.419 42.059 0.065 0.000 0.896 145 L HN 0.528 nan 8.230 nan 0.000 0.432 146 P HA -0.186 nan 4.420 nan 0.000 0.216 146 P C 1.464 178.778 177.300 0.023 0.000 1.150 146 P CA 1.511 64.628 63.100 0.029 0.000 0.837 146 P CB -0.029 31.679 31.700 0.013 0.000 0.786 147 Q N -1.006 118.786 119.800 -0.013 0.000 2.119 147 Q HA -0.074 4.906 4.340 1.066 0.000 0.201 147 Q C 2.167 178.239 176.000 0.121 0.000 0.972 147 Q CA 1.029 56.758 55.803 -0.123 0.000 0.847 147 Q CB -0.601 27.833 28.738 -0.506 0.000 0.903 147 Q HN 0.288 nan 8.270 nan 0.000 0.433 148 L N 0.633 122.007 121.223 0.251 0.000 2.017 148 L HA -0.213 4.767 4.340 1.066 0.000 0.208 148 L C 2.298 179.323 176.870 0.258 0.000 1.073 148 L CA 1.322 56.369 54.840 0.345 0.000 0.745 148 L CB -0.337 41.837 42.059 0.191 0.000 0.894 148 L HN 0.141 nan 8.230 nan 0.000 0.432 149 K N -0.170 120.310 120.400 0.134 0.000 2.057 149 K HA -0.184 4.776 4.320 1.066 0.000 0.207 149 K C 1.751 178.463 176.600 0.187 0.000 1.049 149 K CA 1.569 57.926 56.287 0.116 0.000 0.931 149 K CB -0.219 32.318 32.500 0.062 0.000 0.714 149 K HN 0.265 nan 8.250 nan 0.000 0.440 150 D N 0.426 120.917 120.400 0.152 0.000 2.117 150 D HA -0.143 5.136 4.640 1.066 0.000 0.197 150 D C 2.125 178.546 176.300 0.203 0.000 0.987 150 D CA 1.725 55.804 54.000 0.132 0.000 0.829 150 D CB -0.305 40.534 40.800 0.065 0.000 0.961 150 D HN 0.208 nan 8.370 nan 0.000 0.460 151 S N -0.066 115.832 115.700 0.330 0.000 2.368 151 S HA -0.164 4.945 4.470 1.066 0.000 0.225 151 S C 2.072 176.913 174.600 0.401 0.000 1.030 151 S CA 0.672 59.125 58.200 0.421 0.000 0.999 151 S CB -0.720 62.867 63.200 0.646 0.000 0.844 151 S HN 0.075 nan 8.310 nan 0.000 0.459 152 F N 2.330 122.430 119.950 0.248 0.000 2.163 152 F HA 0.218 5.379 4.527 1.056 0.000 0.297 152 F C 2.766 178.566 175.800 0.000 0.000 1.094 152 F CA 0.801 58.908 58.000 0.177 0.000 1.290 152 F CB -0.512 38.634 39.000 0.244 0.000 1.017 152 F HN 0.111 nan 8.300 nan 0.000 0.483 153 R N -0.146 120.484 120.500 0.216 0.000 2.096 153 R HA -0.210 4.770 4.340 1.066 0.000 0.235 153 R C 1.912 178.214 176.300 0.004 0.000 1.127 153 R CA 1.505 57.658 56.100 0.089 0.000 0.968 153 R CB -0.778 29.574 30.300 0.087 0.000 0.861 153 R HN 0.240 nan 8.270 nan 0.000 0.440 154 N N 0.723 119.426 118.700 0.004 0.000 2.205 154 N HA -0.147 5.233 4.740 1.066 0.000 0.186 154 N C 1.498 176.924 175.510 -0.140 0.000 1.015 154 N CA 1.593 54.616 53.050 -0.045 0.000 0.862 154 N CB 0.128 38.611 38.487 -0.007 0.000 0.986 154 N HN 0.184 nan 8.380 nan 0.000 0.429 155 V N -4.644 115.110 119.914 -0.267 0.000 3.647 155 V HA 0.548 5.308 4.120 1.066 0.000 0.279 155 V C 1.246 177.162 176.094 -0.297 0.000 1.314 155 V CA 0.576 62.641 62.300 -0.392 0.000 1.125 155 V CB -0.091 31.242 31.823 -0.817 0.000 0.907 155 V HN 0.325 nan 8.190 nan 0.000 0.434 156 G N 0.592 109.280 108.800 -0.187 0.000 2.205 156 G HA2 -0.149 4.451 3.960 1.066 0.000 0.180 156 G HA3 -0.149 4.451 3.960 1.066 0.000 0.180 156 G C -0.146 174.718 174.900 -0.060 0.000 1.004 156 G CA -0.075 44.956 45.100 -0.114 0.000 0.670 156 G HN 0.477 nan 8.290 nan 0.000 0.496 157 L N 1.799 123.000 121.223 -0.037 0.000 2.287 157 L HA 0.412 5.392 4.340 1.066 0.000 0.280 157 L C 0.997 177.952 176.870 0.142 0.000 1.055 157 L CA -0.911 53.978 54.840 0.082 0.000 0.863 157 L CB 0.877 43.044 42.059 0.181 0.000 1.245 157 L HN -0.034 nan 8.230 nan 0.000 0.432 158 N N 1.756 120.510 118.700 0.089 0.000 2.354 158 N HA 0.000 5.380 4.740 1.066 0.000 0.179 158 N C 0.446 176.008 175.510 0.087 0.000 1.021 158 N CA 0.593 53.692 53.050 0.082 0.000 0.887 158 N CB 0.217 38.732 38.487 0.047 0.000 0.974 158 N HN 0.480 nan 8.380 nan 0.000 0.437 159 R N 0.431 120.988 120.500 0.095 0.000 2.389 159 R HA 0.233 5.213 4.340 1.066 0.000 0.295 159 R C 1.043 177.394 176.300 0.085 0.000 1.075 159 R CA -0.122 56.027 56.100 0.082 0.000 1.005 159 R CB 0.671 31.018 30.300 0.079 0.000 0.987 159 R HN -0.043 nan 8.270 nan 0.000 0.452 160 S N 1.145 116.877 115.700 0.054 0.000 2.442 160 S HA -0.161 4.949 4.470 1.066 0.000 0.236 160 S C 1.896 176.535 174.600 0.065 0.000 1.007 160 S CA 1.621 59.840 58.200 0.032 0.000 0.965 160 S CB -0.044 63.164 63.200 0.014 0.000 0.773 160 S HN 0.801 nan 8.310 nan 0.000 0.504 161 S N 1.968 117.728 115.700 0.100 0.000 2.402 161 S HA -0.128 4.982 4.470 1.066 0.000 0.229 161 S C 1.339 176.065 174.600 0.209 0.000 1.021 161 S CA 0.964 59.274 58.200 0.184 0.000 0.974 161 S CB -0.404 62.903 63.200 0.178 0.000 0.800 161 S HN 0.371 nan 8.310 nan 0.000 0.484 162 D N 1.737 122.236 120.400 0.166 0.000 2.084 162 D HA -0.062 5.218 4.640 1.066 0.000 0.194 162 D C 1.956 178.386 176.300 0.216 0.000 0.990 162 D CA 1.171 55.300 54.000 0.215 0.000 0.826 162 D CB -0.535 40.442 40.800 0.295 0.000 0.971 162 D HN 0.371 nan 8.370 nan 0.000 0.453 163 L N 0.972 122.197 121.223 0.003 0.000 1.994 163 L HA -0.150 4.829 4.340 1.066 0.000 0.208 163 L C 2.305 179.127 176.870 -0.080 0.000 1.071 163 L CA 1.439 56.027 54.840 -0.420 0.000 0.745 163 L CB -0.579 41.131 42.059 -0.580 0.000 0.892 163 L HN -0.130 nan 8.230 nan 0.000 0.431 164 V N 0.115 120.099 119.914 0.117 0.000 2.358 164 V HA -0.243 4.517 4.120 1.066 0.000 0.246 164 V C 2.780 179.206 176.094 0.554 0.000 1.047 164 V CA 1.572 64.073 62.300 0.335 0.000 1.035 164 V CB -1.470 30.547 31.823 0.324 0.000 0.658 164 V HN 0.611 nan 8.190 nan 0.000 0.452 165 A N -0.125 123.003 122.820 0.514 0.000 1.855 165 A HA -0.106 4.854 4.320 1.066 0.000 0.215 165 A C 2.200 180.087 177.584 0.504 0.000 1.191 165 A CA 1.623 53.940 52.037 0.467 0.000 0.613 165 A CB -0.572 18.559 19.000 0.217 0.000 0.829 165 A HN 0.476 nan 8.150 nan 0.000 0.442 166 L N -0.155 121.243 121.223 0.292 0.000 2.191 166 L HA -0.134 4.846 4.340 1.066 0.000 0.212 166 L C 2.579 179.468 176.870 0.032 0.000 1.103 166 L CA 1.188 56.146 54.840 0.198 0.000 0.769 166 L CB -0.322 41.826 42.059 0.147 0.000 0.908 166 L HN 0.291 nan 8.230 nan 0.000 0.438 167 S N 0.059 115.736 115.700 -0.039 0.000 2.469 167 S HA -0.098 5.011 4.470 1.066 0.000 0.238 167 S C 1.929 176.090 174.600 -0.731 0.000 0.998 167 S CA 0.936 58.924 58.200 -0.353 0.000 0.957 167 S CB -0.339 62.810 63.200 -0.086 0.000 0.764 167 S HN 0.626 nan 8.310 nan 0.000 0.514 168 G N 1.022 109.626 108.800 -0.327 0.000 2.625 168 G HA2 0.014 4.614 3.960 1.066 0.000 0.214 168 G HA3 0.014 4.614 3.960 1.066 0.000 0.214 168 G C 1.250 175.764 174.900 -0.643 0.000 1.132 168 G CA 0.569 45.300 45.100 -0.614 0.000 0.782 168 G HN 0.549 nan 8.290 nan 0.000 0.538 169 G N -0.429 108.153 108.800 -0.364 0.000 2.498 169 G HA2 -0.130 4.469 3.960 1.066 0.000 0.219 169 G HA3 -0.130 4.469 3.960 1.066 0.000 0.219 169 G C 1.093 175.873 174.900 -0.200 0.000 1.119 169 G CA 0.255 45.279 45.100 -0.127 0.000 0.766 169 G HN 0.680 nan 8.290 nan 0.000 0.552 170 H N -0.532 118.113 119.070 -0.708 0.000 2.592 170 H HA 0.141 5.334 4.556 1.062 0.000 0.291 170 H C 1.979 177.043 175.328 -0.440 0.000 1.052 170 H CA 0.167 55.748 56.048 -0.778 0.000 1.175 170 H CB 0.492 29.660 29.762 -0.990 0.000 1.378 170 H HN 0.241 nan 8.280 nan 0.000 0.576 171 T N 0.628 114.953 114.554 -0.381 0.000 3.113 171 T HA -0.016 4.974 4.350 1.066 0.000 0.256 171 T C -0.124 174.578 174.700 0.002 0.000 1.131 171 T CA 0.222 62.135 62.100 -0.311 0.000 1.074 171 T CB -0.017 68.413 68.868 -0.730 0.000 0.944 171 T HN 0.334 nan 8.240 nan 0.000 0.516 172 F N -1.478 118.411 119.950 -0.101 0.000 2.789 172 F HA 0.730 5.896 4.527 1.065 0.000 0.319 172 F C 0.073 175.929 175.800 0.092 0.000 1.168 172 F CA -1.806 56.209 58.000 0.026 0.000 0.934 172 F CB 0.764 39.791 39.000 0.044 0.000 1.375 172 F HN 0.129 nan 8.300 nan 0.000 0.480 173 G N 1.273 110.117 108.800 0.073 0.000 2.710 173 G HA2 0.212 4.812 3.960 1.066 0.000 0.668 173 G HA3 0.212 4.812 3.960 1.066 0.000 0.668 173 G C -1.686 173.342 174.900 0.214 0.000 1.320 173 G CA -0.746 44.355 45.100 0.003 0.000 0.860 173 G HN 0.783 nan 8.290 nan 0.000 0.538 174 K N -0.031 120.473 120.400 0.174 0.000 2.281 174 K HA 0.702 5.661 4.320 1.066 0.000 0.242 174 K C -0.242 176.378 176.600 0.034 0.000 0.971 174 K CA -0.994 55.342 56.287 0.083 0.000 0.834 174 K CB 2.135 34.652 32.500 0.029 0.000 1.181 174 K HN 0.815 nan 8.250 nan 0.000 0.435 175 N N 0.469 119.046 118.700 -0.205 0.000 2.287 175 N HA 0.108 5.488 4.740 1.066 0.000 0.289 175 N C -1.443 174.024 175.510 -0.072 0.000 1.066 175 N CA -0.385 52.524 53.050 -0.235 0.000 0.841 175 N CB 1.538 39.525 38.487 -0.832 0.000 1.599 175 N HN 0.303 nan 8.380 nan 0.000 0.476 176 Q N 1.688 121.540 119.800 0.088 0.000 2.327 176 Q HA 0.205 5.185 4.340 1.066 0.000 0.254 176 Q C 0.645 176.598 176.000 -0.078 0.000 0.952 176 Q CA -0.561 55.227 55.803 -0.024 0.000 0.884 176 Q CB 1.066 29.737 28.738 -0.111 0.000 1.224 176 Q HN 0.743 nan 8.270 nan 0.000 0.422 177 c N 1.380 119.925 118.600 -0.093 0.000 2.403 177 c HA -0.201 5.009 4.570 1.066 0.000 0.277 177 c C 2.560 176.593 174.090 -0.095 0.000 1.248 177 c CA 0.894 57.178 56.329 -0.074 0.000 1.762 177 c CB -0.913 41.567 42.510 -0.049 0.000 2.014 177 c HN 0.947 nan 8.230 nan 0.000 0.486 178 R N 0.114 120.482 120.500 -0.220 0.000 2.140 178 R HA -0.212 4.768 4.340 1.066 0.000 0.250 178 R C 1.569 177.727 176.300 -0.237 0.000 1.150 178 R CA 2.077 57.987 56.100 -0.317 0.000 0.966 178 R CB -0.452 29.485 30.300 -0.605 0.000 0.869 178 R HN 0.501 nan 8.270 nan 0.000 0.445 179 F N 0.278 120.263 119.950 0.058 0.000 2.802 179 F HA 0.068 5.164 4.527 0.948 0.000 0.300 179 F C 1.745 177.595 175.800 0.083 0.000 1.168 179 F CA 0.361 58.416 58.000 0.091 0.000 1.433 179 F CB 0.064 39.110 39.000 0.077 0.000 1.115 179 F HN 0.162 nan 8.300 nan 0.000 0.582 180 I N -5.144 115.521 120.570 0.159 0.000 4.338 180 I HA 0.101 4.911 4.170 1.066 0.000 0.329 180 I C 1.551 177.701 176.117 0.055 0.000 1.378 180 I CA 0.023 61.378 61.300 0.091 0.000 1.170 180 I CB -0.058 37.933 38.000 -0.016 0.000 1.206 180 I HN -0.202 nan 8.210 nan 0.000 0.432 181 M N 2.675 122.329 119.600 0.089 0.000 2.144 181 M HA -0.177 4.942 4.480 1.066 0.000 0.260 181 M C 1.958 178.358 176.300 0.167 0.000 1.067 181 M CA 2.056 57.443 55.300 0.144 0.000 1.095 181 M CB -1.172 31.519 32.600 0.152 0.000 1.365 181 M HN 0.586 nan 8.290 nan 0.000 0.406 182 D N 0.010 120.516 120.400 0.178 0.000 2.097 182 D HA -0.187 5.092 4.640 1.066 0.000 0.197 182 D C 1.930 178.390 176.300 0.267 0.000 0.984 182 D CA 1.204 55.341 54.000 0.229 0.000 0.826 182 D CB -0.697 40.251 40.800 0.247 0.000 0.973 182 D HN 0.374 nan 8.370 nan 0.000 0.460 183 R N 0.137 120.760 120.500 0.206 0.000 2.096 183 R HA 0.021 5.000 4.340 1.066 0.000 0.235 183 R C 2.664 178.877 176.300 -0.146 0.000 1.127 183 R CA 0.886 56.976 56.100 -0.016 0.000 0.968 183 R CB -0.293 29.930 30.300 -0.129 0.000 0.861 183 R HN 0.305 nan 8.270 nan 0.000 0.440 184 L N -1.389 119.686 121.223 -0.246 0.000 2.179 184 L HA -0.060 4.919 4.340 1.066 0.000 0.208 184 L C 1.281 177.706 176.870 -0.742 0.000 1.096 184 L CA 1.092 55.576 54.840 -0.593 0.000 0.779 184 L CB -0.059 41.446 42.059 -0.924 0.000 0.922 184 L HN 0.169 nan 8.230 nan 0.000 0.443 185 Y N -2.348 117.974 120.300 0.037 0.000 2.572 185 Y HA 0.248 5.434 4.550 1.061 0.000 0.274 185 Y C 0.522 176.457 175.900 0.057 0.000 1.135 185 Y CA -0.816 57.306 58.100 0.035 0.000 1.230 185 Y CB 0.500 38.972 38.460 0.020 0.000 1.293 185 Y HN 0.050 nan 8.280 nan 0.000 0.501 186 N N 0.146 118.975 118.700 0.216 0.000 2.827 186 N HA 0.091 5.471 4.740 1.066 0.000 0.240 186 N C -2.038 173.589 175.510 0.194 0.000 1.352 186 N CA -0.287 52.865 53.050 0.171 0.000 0.760 186 N CB -0.060 38.504 38.487 0.127 0.000 1.426 186 N HN -0.006 nan 8.380 nan 0.000 0.561 187 F N 2.891 122.863 119.950 0.037 0.000 2.420 187 F HA 0.368 5.529 4.527 1.057 0.000 0.352 187 F C 0.904 176.725 175.800 0.035 0.000 1.108 187 F CA 0.092 58.114 58.000 0.037 0.000 1.162 187 F CB 0.691 39.710 39.000 0.031 0.000 1.118 187 F HN 0.514 nan 8.300 nan 0.000 0.510 188 S N 5.321 120.693 115.700 -0.547 0.000 3.559 188 S HA -0.291 4.819 4.470 1.066 0.000 0.369 188 S C 0.356 174.861 174.600 -0.160 0.000 0.987 188 S CA 0.860 58.810 58.200 -0.416 0.000 1.187 188 S CB -1.679 61.212 63.200 -0.515 0.000 0.914 188 S HN 0.904 nan 8.310 nan 0.000 0.480 189 N N -1.938 116.708 118.700 -0.089 0.000 2.693 189 N HA -0.239 5.141 4.740 1.066 0.000 0.249 189 N C 0.917 176.423 175.510 -0.005 0.000 1.119 189 N CA 1.598 54.627 53.050 -0.035 0.000 0.717 189 N CB -1.913 36.546 38.487 -0.046 0.000 1.071 189 N HN 0.986 nan 8.380 nan 0.000 0.555 190 T N -4.127 110.439 114.554 0.020 0.000 3.067 190 T HA 0.292 5.282 4.350 1.066 0.000 0.257 190 T C 1.521 176.253 174.700 0.055 0.000 1.105 190 T CA 1.157 63.284 62.100 0.045 0.000 1.104 190 T CB 0.329 69.247 68.868 0.084 0.000 0.925 190 T HN 0.665 nan 8.240 nan 0.000 0.498 191 G N 1.110 109.948 108.800 0.063 0.000 2.143 191 G HA2 -0.181 4.419 3.960 1.066 0.000 0.248 191 G HA3 -0.181 4.419 3.960 1.066 0.000 0.248 191 G C -0.179 174.769 174.900 0.080 0.000 0.991 191 G CA 0.432 45.571 45.100 0.065 0.000 0.689 191 G HN 0.660 nan 8.290 nan 0.000 0.522 192 L N -0.008 121.275 121.223 0.099 0.000 2.415 192 L HA 0.605 5.584 4.340 1.066 0.000 0.256 192 L C -2.138 174.796 176.870 0.108 0.000 1.010 192 L CA -2.642 52.252 54.840 0.091 0.000 0.826 192 L CB 2.685 44.789 42.059 0.076 0.000 1.405 192 L HN -0.122 nan 8.230 nan 0.000 0.410 193 P HA 0.007 nan 4.420 nan 0.000 0.274 193 P C -1.116 176.168 177.300 -0.028 0.000 1.246 193 P CA -0.275 62.820 63.100 -0.009 0.000 0.795 193 P CB 0.643 32.293 31.700 -0.083 0.000 1.006 194 D N 2.009 122.295 120.400 -0.190 0.000 2.412 194 D HA -0.011 5.269 4.640 1.066 0.000 0.257 194 D C -1.026 175.141 176.300 -0.222 0.000 1.217 194 D CA -1.682 52.046 54.000 -0.455 0.000 0.897 194 D CB 0.324 40.572 40.800 -0.920 0.000 1.132 194 D HN 0.199 nan 8.370 nan 0.000 0.493 195 P HA -0.116 nan 4.420 nan 0.000 0.225 195 P C 0.871 178.138 177.300 -0.055 0.000 1.148 195 P CA 0.916 63.986 63.100 -0.050 0.000 0.779 195 P CB -0.065 31.636 31.700 0.002 0.000 0.780 196 T N -3.475 111.023 114.554 -0.094 0.000 3.129 196 T HA 0.159 5.149 4.350 1.066 0.000 0.251 196 T C 0.549 175.220 174.700 -0.048 0.000 1.117 196 T CA -0.358 61.713 62.100 -0.048 0.000 1.034 196 T CB -0.560 68.287 68.868 -0.035 0.000 0.968 196 T HN -0.087 nan 8.240 nan 0.000 0.526 197 L N 3.038 124.211 121.223 -0.084 0.000 2.272 197 L HA 0.443 5.423 4.340 1.066 0.000 0.289 197 L C -0.071 176.791 176.870 -0.013 0.000 1.032 197 L CA -0.966 53.842 54.840 -0.054 0.000 0.810 197 L CB 0.861 42.846 42.059 -0.125 0.000 1.205 197 L HN 0.147 nan 8.230 nan 0.000 0.422 198 N N 2.512 121.237 118.700 0.041 0.000 2.294 198 N HA -0.135 5.245 4.740 1.066 0.000 0.263 198 N C 0.974 176.510 175.510 0.042 0.000 1.281 198 N CA 0.946 54.023 53.050 0.045 0.000 0.846 198 N CB 1.060 39.583 38.487 0.060 0.000 1.061 198 N HN 0.895 nan 8.380 nan 0.000 0.478 199 T N 0.749 115.312 114.554 0.016 0.000 2.803 199 T HA -0.138 4.851 4.350 1.066 0.000 0.269 199 T C 1.672 176.383 174.700 0.019 0.000 1.052 199 T CA 1.768 63.870 62.100 0.004 0.000 1.136 199 T CB -0.355 68.513 68.868 0.000 0.000 0.864 199 T HN 0.517 nan 8.240 nan 0.000 0.467 200 T N 0.618 115.196 114.554 0.039 0.000 2.812 200 T HA -0.005 4.984 4.350 1.066 0.000 0.264 200 T C 1.485 176.248 174.700 0.104 0.000 1.042 200 T CA 1.040 63.169 62.100 0.050 0.000 1.140 200 T CB -0.545 68.345 68.868 0.036 0.000 0.870 200 T HN 0.431 nan 8.240 nan 0.000 0.445 201 Y N 1.916 122.188 120.300 -0.046 0.000 2.293 201 Y HA 0.019 5.210 4.550 1.068 0.000 0.291 201 Y C 2.050 177.913 175.900 -0.062 0.000 1.137 201 Y CA 0.025 58.093 58.100 -0.053 0.000 1.202 201 Y CB -0.775 37.649 38.460 -0.060 0.000 0.990 201 Y HN 0.109 nan 8.280 nan 0.000 0.537 202 L N 0.494 121.694 121.223 -0.038 0.000 2.042 202 L HA -0.248 4.731 4.340 1.066 0.000 0.210 202 L C 2.104 178.894 176.870 -0.134 0.000 1.076 202 L CA 1.949 56.696 54.840 -0.154 0.000 0.749 202 L CB -0.867 41.127 42.059 -0.108 0.000 0.893 202 L HN 0.161 nan 8.230 nan 0.000 0.432 203 Q N -0.657 119.111 119.800 -0.053 0.000 2.050 203 Q HA -0.157 4.823 4.340 1.066 0.000 0.202 203 Q C 2.208 178.190 176.000 -0.031 0.000 0.980 203 Q CA 2.265 58.051 55.803 -0.028 0.000 0.840 203 Q CB -1.228 27.512 28.738 0.003 0.000 0.898 203 Q HN 0.552 nan 8.270 nan 0.000 0.424 204 T N 2.231 116.776 114.554 -0.014 0.000 2.684 204 T HA -0.092 4.897 4.350 1.066 0.000 0.267 204 T C 2.097 176.752 174.700 -0.076 0.000 1.036 204 T CA 1.045 63.144 62.100 -0.001 0.000 1.148 204 T CB -0.301 68.629 68.868 0.104 0.000 0.863 204 T HN 0.158 nan 8.240 nan 0.000 0.436 205 L N 0.210 121.308 121.223 -0.208 0.000 2.083 205 L HA -0.049 4.931 4.340 1.066 0.000 0.209 205 L C 2.877 179.658 176.870 -0.149 0.000 1.083 205 L CA 1.271 55.958 54.840 -0.255 0.000 0.752 205 L CB -0.474 41.316 42.059 -0.448 0.000 0.899 205 L HN 0.156 nan 8.230 nan 0.000 0.433 206 R N -0.131 120.293 120.500 -0.127 0.000 2.115 206 R HA -0.095 4.885 4.340 1.066 0.000 0.230 206 R C 2.340 178.673 176.300 0.054 0.000 1.111 206 R CA 1.130 57.221 56.100 -0.017 0.000 0.976 206 R CB -0.509 29.790 30.300 -0.000 0.000 0.870 206 R HN 0.422 nan 8.270 nan 0.000 0.445 207 G N 0.510 109.316 108.800 0.010 0.000 2.421 207 G HA2 -0.163 4.436 3.960 1.066 0.000 0.217 207 G HA3 -0.163 4.436 3.960 1.066 0.000 0.217 207 G C 1.353 176.260 174.900 0.011 0.000 1.143 207 G CA 0.243 45.353 45.100 0.018 0.000 0.784 207 G HN 0.137 nan 8.290 nan 0.000 0.541 208 L N -0.377 120.841 121.223 -0.008 0.000 2.270 208 L HA 0.164 5.144 4.340 1.066 0.000 0.210 208 L C 0.553 177.420 176.870 -0.005 0.000 1.104 208 L CA 0.165 54.998 54.840 -0.013 0.000 0.804 208 L CB 0.245 42.284 42.059 -0.033 0.000 0.937 208 L HN 0.118 nan 8.230 nan 0.000 0.450 209 c N 1.128 119.735 118.600 0.011 0.000 3.169 209 c HA 0.342 5.552 4.570 1.066 0.000 0.232 209 c C -2.076 172.103 174.090 0.149 0.000 1.316 209 c CA -1.577 54.781 56.329 0.048 0.000 1.545 209 c CB -0.293 42.230 42.510 0.022 0.000 1.785 209 c HN 0.110 nan 8.230 nan 0.000 0.454 210 P HA 0.085 nan 4.420 nan 0.000 0.272 210 P C -0.177 177.101 177.300 -0.037 0.000 1.223 210 P CA -0.119 63.030 63.100 0.081 0.000 0.784 210 P CB 0.962 32.670 31.700 0.015 0.000 0.923 211 L N 3.527 124.552 121.223 -0.329 0.000 2.490 211 L HA 0.043 5.023 4.340 1.066 0.000 0.274 211 L C 1.054 177.795 176.870 -0.214 0.000 1.201 211 L CA 0.991 55.542 54.840 -0.483 0.000 0.869 211 L CB -1.089 40.499 42.059 -0.785 0.000 1.123 211 L HN 0.484 nan 8.230 nan 0.000 0.484 212 N N 1.740 120.354 118.700 -0.143 0.000 2.850 212 N HA -0.160 5.220 4.740 1.066 0.000 0.249 212 N C 0.335 175.809 175.510 -0.060 0.000 1.060 212 N CA 1.021 54.019 53.050 -0.088 0.000 0.825 212 N CB -1.598 36.835 38.487 -0.090 0.000 1.132 212 N HN 0.843 nan 8.380 nan 0.000 0.564 213 G N 0.353 109.123 108.800 -0.050 0.000 2.543 213 G HA2 0.315 4.914 3.960 1.066 0.000 0.267 213 G HA3 0.315 4.914 3.960 1.066 0.000 0.267 213 G C 0.182 175.067 174.900 -0.026 0.000 1.406 213 G CA -0.145 44.937 45.100 -0.031 0.000 1.048 213 G HN 0.220 nan 8.290 nan 0.000 0.548 214 N N 0.282 118.969 118.700 -0.022 0.000 2.406 214 N HA 0.070 5.450 4.740 1.066 0.000 0.265 214 N C 1.451 176.941 175.510 -0.033 0.000 1.203 214 N CA -0.070 52.965 53.050 -0.025 0.000 0.945 214 N CB 0.347 38.823 38.487 -0.019 0.000 1.165 214 N HN 0.331 nan 8.380 nan 0.000 0.485 215 L N 1.671 122.867 121.223 -0.045 0.000 2.376 215 L HA -0.040 4.939 4.340 1.066 0.000 0.219 215 L C 1.447 178.259 176.870 -0.097 0.000 1.133 215 L CA 0.564 55.360 54.840 -0.073 0.000 0.816 215 L CB -0.133 41.874 42.059 -0.087 0.000 0.933 215 L HN 0.455 nan 8.230 nan 0.000 0.449 216 S N -0.165 115.496 115.700 -0.066 0.000 2.593 216 S HA 0.221 5.331 4.470 1.066 0.000 0.217 216 S C 1.079 175.657 174.600 -0.038 0.000 0.966 216 S CA -0.046 58.121 58.200 -0.055 0.000 0.914 216 S CB -0.024 63.159 63.200 -0.029 0.000 0.776 216 S HN 0.364 nan 8.310 nan 0.000 0.523 217 A N 1.678 124.476 122.820 -0.037 0.000 2.498 217 A HA 0.413 5.373 4.320 1.066 0.000 0.239 217 A C -0.002 177.562 177.584 -0.033 0.000 1.068 217 A CA 0.085 52.106 52.037 -0.027 0.000 0.766 217 A CB -0.011 18.974 19.000 -0.024 0.000 1.003 217 A HN 0.458 nan 8.150 nan 0.000 0.497 218 L N 2.349 123.557 121.223 -0.025 0.000 2.322 218 L HA 0.593 5.573 4.340 1.066 0.000 0.279 218 L C -0.458 176.387 176.870 -0.042 0.000 1.036 218 L CA -0.733 54.089 54.840 -0.030 0.000 0.807 218 L CB 1.505 43.556 42.059 -0.013 0.000 1.226 218 L HN 0.429 nan 8.230 nan 0.000 0.433 219 V N 0.667 120.536 119.914 -0.075 0.000 2.823 219 V HA 0.309 5.069 4.120 1.066 0.000 0.312 219 V C -0.636 175.399 176.094 -0.099 0.000 1.072 219 V CA -0.959 61.292 62.300 -0.081 0.000 0.937 219 V CB 2.380 34.133 31.823 -0.116 0.000 1.013 219 V HN 0.622 nan 8.190 nan 0.000 0.430 220 D N 1.833 122.217 120.400 -0.027 0.000 2.389 220 D HA 0.183 5.463 4.640 1.066 0.000 0.247 220 D C 0.576 176.894 176.300 0.031 0.000 1.128 220 D CA 0.069 54.086 54.000 0.029 0.000 0.884 220 D CB 1.308 42.154 40.800 0.077 0.000 1.194 220 D HN 0.405 nan 8.370 nan 0.000 0.441 221 F N 0.583 120.564 119.950 0.051 0.000 2.171 221 F HA -0.149 5.010 4.527 1.052 0.000 0.300 221 F C 1.367 177.230 175.800 0.106 0.000 1.090 221 F CA 1.005 59.039 58.000 0.058 0.000 1.293 221 F CB 0.230 39.241 39.000 0.019 0.000 1.013 221 F HN 0.205 nan 8.300 nan 0.000 0.486 222 D N 0.092 120.658 120.400 0.277 0.000 2.440 222 D HA 0.142 5.421 4.640 1.066 0.000 0.239 222 D C 0.907 177.254 176.300 0.079 0.000 1.084 222 D CA -0.251 53.842 54.000 0.155 0.000 0.843 222 D CB 1.003 41.876 40.800 0.122 0.000 1.097 222 D HN 0.239 nan 8.370 nan 0.000 0.531 223 L N 2.079 123.308 121.223 0.010 0.000 2.376 223 L HA 0.141 5.121 4.340 1.066 0.000 0.219 223 L C 1.707 178.549 176.870 -0.048 0.000 1.133 223 L CA 0.344 55.166 54.840 -0.028 0.000 0.816 223 L CB 0.127 42.085 42.059 -0.168 0.000 0.933 223 L HN 0.137 nan 8.230 nan 0.000 0.449 224 R N 0.930 121.396 120.500 -0.056 0.000 2.052 224 R HA 0.051 5.030 4.340 1.066 0.000 0.224 224 R C 0.422 176.717 176.300 -0.010 0.000 1.149 224 R CA 1.544 57.615 56.100 -0.048 0.000 0.962 224 R CB -0.160 30.099 30.300 -0.067 0.000 0.856 224 R HN 0.539 nan 8.270 nan 0.000 0.433 225 T N -1.736 112.823 114.554 0.009 0.000 3.226 225 T HA 0.307 5.296 4.350 1.066 0.000 0.378 225 T C -2.479 172.264 174.700 0.072 0.000 1.380 225 T CA -1.852 60.269 62.100 0.035 0.000 1.396 225 T CB 1.700 70.586 68.868 0.030 0.000 1.044 225 T HN -0.154 nan 8.240 nan 0.000 0.586 226 P HA -0.156 nan 4.420 nan 0.000 0.217 226 P C 1.475 178.882 177.300 0.178 0.000 1.148 226 P CA 1.546 64.720 63.100 0.123 0.000 0.834 226 P CB 0.087 31.841 31.700 0.091 0.000 0.783 227 T N -6.118 108.540 114.554 0.172 0.000 3.043 227 T HA 0.288 5.278 4.350 1.066 0.000 0.272 227 T C 0.428 175.300 174.700 0.286 0.000 0.990 227 T CA -0.231 62.013 62.100 0.240 0.000 0.897 227 T CB -0.391 68.571 68.868 0.156 0.000 1.111 227 T HN -0.099 nan 8.240 nan 0.000 0.529 228 I N 1.896 122.577 120.570 0.185 0.000 2.385 228 I HA 0.431 5.241 4.170 1.066 0.000 0.294 228 I C -0.675 175.464 176.117 0.036 0.000 0.988 228 I CA -1.269 60.112 61.300 0.135 0.000 1.265 228 I CB 1.358 39.417 38.000 0.098 0.000 1.388 228 I HN 0.106 nan 8.210 nan 0.000 0.480 229 F N 7.390 127.248 119.950 -0.152 0.000 2.405 229 F HA 0.242 5.408 4.527 1.065 0.000 0.358 229 F C -0.134 175.665 175.800 -0.002 0.000 1.151 229 F CA -0.252 57.541 58.000 -0.346 0.000 1.161 229 F CB -0.234 38.416 39.000 -0.582 0.000 1.245 229 F HN 0.555 nan 8.300 nan 0.000 0.545 230 D N 2.338 122.691 120.400 -0.078 0.000 2.752 230 D HA 0.152 5.432 4.640 1.066 0.000 0.313 230 D C -0.130 176.231 176.300 0.101 0.000 1.225 230 D CA -0.740 53.397 54.000 0.229 0.000 0.976 230 D CB 0.183 41.056 40.800 0.123 0.000 1.443 230 D HN 0.217 nan 8.370 nan 0.000 0.515 231 N N -0.308 118.471 118.700 0.132 0.000 2.383 231 N HA -0.070 5.310 4.740 1.066 0.000 0.192 231 N C 0.552 176.036 175.510 -0.044 0.000 1.141 231 N CA -0.006 53.023 53.050 -0.034 0.000 0.851 231 N CB -0.015 38.515 38.487 0.071 0.000 0.976 231 N HN 0.203 nan 8.380 nan 0.000 0.465 232 K N 0.492 120.850 120.400 -0.070 0.000 2.211 232 K HA -0.181 4.779 4.320 1.066 0.000 0.204 232 K C 1.355 177.873 176.600 -0.137 0.000 1.047 232 K CA 0.650 56.888 56.287 -0.083 0.000 0.935 232 K CB -0.789 31.672 32.500 -0.065 0.000 0.728 232 K HN 0.397 nan 8.250 nan 0.000 0.452 233 Y N 0.866 120.945 120.300 -0.368 0.000 2.151 233 Y HA -0.326 4.862 4.550 1.062 0.000 0.284 233 Y C 1.824 177.404 175.900 -0.532 0.000 1.166 233 Y CA 1.682 59.484 58.100 -0.496 0.000 1.163 233 Y CB -0.465 37.535 38.460 -0.767 0.000 0.974 233 Y HN 0.030 nan 8.280 nan 0.000 0.511 234 Y N -1.370 118.753 120.300 -0.294 0.000 2.337 234 Y HA -0.116 5.075 4.550 1.068 0.000 0.293 234 Y C 2.533 178.231 175.900 -0.338 0.000 1.123 234 Y CA 1.254 59.149 58.100 -0.341 0.000 1.201 234 Y CB -0.866 37.489 38.460 -0.175 0.000 1.011 234 Y HN -0.043 nan 8.280 nan 0.000 0.545 235 V N 0.559 120.390 119.914 -0.138 0.000 2.407 235 V HA -0.292 4.468 4.120 1.066 0.000 0.248 235 V C 1.867 177.807 176.094 -0.257 0.000 1.055 235 V CA 1.877 64.075 62.300 -0.171 0.000 1.049 235 V CB -0.564 31.186 31.823 -0.123 0.000 0.662 235 V HN 0.461 nan 8.190 nan 0.000 0.455 236 N N 0.564 119.088 118.700 -0.293 0.000 2.084 236 N HA -0.111 5.268 4.740 1.066 0.000 0.190 236 N C 1.831 177.124 175.510 -0.362 0.000 1.030 236 N CA 1.426 54.286 53.050 -0.316 0.000 0.849 236 N CB -0.540 37.763 38.487 -0.306 0.000 1.012 236 N HN 0.387 nan 8.380 nan 0.000 0.423 237 L N 1.356 122.300 121.223 -0.465 0.000 2.042 237 L HA -0.155 4.825 4.340 1.066 0.000 0.210 237 L C 2.007 178.442 176.870 -0.724 0.000 1.076 237 L CA 1.298 55.849 54.840 -0.480 0.000 0.749 237 L CB -0.564 41.213 42.059 -0.470 0.000 0.893 237 L HN 0.233 nan 8.230 nan 0.000 0.432 238 E N 0.236 119.932 120.200 -0.841 0.000 2.265 238 E HA -0.199 4.791 4.350 1.066 0.000 0.196 238 E C 1.252 177.527 176.600 -0.542 0.000 0.996 238 E CA 0.952 56.707 56.400 -1.074 0.000 0.832 238 E CB -0.002 29.346 29.700 -0.587 0.000 0.756 238 E HN 0.602 nan 8.360 nan 0.000 0.491 239 E N 0.315 120.304 120.200 -0.351 0.000 2.465 239 E HA 0.019 5.008 4.350 1.066 0.000 0.195 239 E C -0.302 176.220 176.600 -0.130 0.000 1.028 239 E CA -0.112 56.174 56.400 -0.191 0.000 0.899 239 E CB 0.576 30.170 29.700 -0.177 0.000 1.032 239 E HN 0.055 nan 8.360 nan 0.000 0.468 240 Q N -0.078 119.641 119.800 -0.135 0.000 2.487 240 Q HA -0.206 4.774 4.340 1.066 0.000 0.279 240 Q C -0.066 175.922 176.000 -0.020 0.000 1.228 240 Q CA 0.942 56.723 55.803 -0.036 0.000 0.873 240 Q CB -1.917 26.831 28.738 0.017 0.000 1.260 240 Q HN 0.361 nan 8.270 nan 0.000 0.471 241 K N -0.379 119.967 120.400 -0.091 0.000 2.514 241 K HA 0.275 5.235 4.320 1.066 0.000 0.207 241 K C 0.837 177.445 176.600 0.014 0.000 1.035 241 K CA 0.363 56.618 56.287 -0.054 0.000 1.113 241 K CB 0.896 33.185 32.500 -0.353 0.000 0.846 241 K HN 0.256 nan 8.250 nan 0.000 0.491 242 G N 0.941 109.733 108.800 -0.012 0.000 2.441 242 G HA2 0.055 4.655 3.960 1.066 0.000 0.243 242 G HA3 0.055 4.655 3.960 1.066 0.000 0.243 242 G C 0.683 175.673 174.900 0.151 0.000 1.281 242 G CA -0.439 44.666 45.100 0.008 0.000 0.854 242 G HN 0.134 nan 8.290 nan 0.000 0.560 243 L N 3.099 124.447 121.223 0.208 0.000 2.007 243 L HA 0.222 5.202 4.340 1.066 0.000 0.205 243 L C 1.549 178.452 176.870 0.056 0.000 1.073 243 L CA 1.274 56.187 54.840 0.121 0.000 0.744 243 L CB -0.486 41.590 42.059 0.029 0.000 0.898 243 L HN 0.650 nan 8.230 nan 0.000 0.435 244 I N -3.264 117.392 120.570 0.144 0.000 2.783 244 I HA 0.216 5.026 4.170 1.066 0.000 0.312 244 I C 1.290 177.505 176.117 0.163 0.000 0.988 244 I CA -0.582 60.806 61.300 0.147 0.000 1.182 244 I CB 0.930 39.047 38.000 0.195 0.000 1.368 244 I HN 0.295 nan 8.210 nan 0.000 0.511 245 Q N 2.252 122.157 119.800 0.175 0.000 2.077 245 Q HA -0.226 4.754 4.340 1.066 0.000 0.206 245 Q C 2.003 178.124 176.000 0.203 0.000 0.989 245 Q CA 3.256 59.174 55.803 0.192 0.000 0.853 245 Q CB -0.070 28.865 28.738 0.329 0.000 0.907 245 Q HN 0.962 nan 8.270 nan 0.000 0.418 246 S N 0.096 115.927 115.700 0.218 0.000 2.419 246 S HA -0.169 4.941 4.470 1.066 0.000 0.235 246 S C 1.230 175.958 174.600 0.214 0.000 1.019 246 S CA 1.283 59.608 58.200 0.209 0.000 0.982 246 S CB -0.221 63.088 63.200 0.182 0.000 0.789 246 S HN 0.406 nan 8.310 nan 0.000 0.490 247 D N 1.408 121.959 120.400 0.252 0.000 2.085 247 D HA -0.039 5.241 4.640 1.066 0.000 0.199 247 D C 2.150 178.529 176.300 0.132 0.000 0.981 247 D CA 1.230 55.389 54.000 0.265 0.000 0.834 247 D CB -0.606 40.390 40.800 0.326 0.000 0.992 247 D HN 0.353 nan 8.370 nan 0.000 0.457 248 Q N 0.885 120.750 119.800 0.108 0.000 2.226 248 Q HA -0.122 4.857 4.340 1.066 0.000 0.204 248 Q C 1.717 177.792 176.000 0.125 0.000 0.975 248 Q CA 1.059 56.913 55.803 0.086 0.000 0.866 248 Q CB -0.075 28.697 28.738 0.056 0.000 0.915 248 Q HN 0.200 nan 8.270 nan 0.000 0.440 249 E N -0.087 120.192 120.200 0.131 0.000 2.160 249 E HA -0.169 4.821 4.350 1.066 0.000 0.195 249 E C 1.886 178.554 176.600 0.114 0.000 0.991 249 E CA 0.912 57.388 56.400 0.126 0.000 0.810 249 E CB -0.185 29.603 29.700 0.146 0.000 0.742 249 E HN 0.458 nan 8.360 nan 0.000 0.466 250 L N -0.632 120.671 121.223 0.132 0.000 2.187 250 L HA -0.156 4.823 4.340 1.066 0.000 0.213 250 L C 2.238 179.207 176.870 0.164 0.000 1.100 250 L CA 0.998 55.919 54.840 0.134 0.000 0.765 250 L CB -0.278 41.881 42.059 0.166 0.000 0.904 250 L HN 0.063 nan 8.230 nan 0.000 0.437 251 F N -1.170 118.782 119.950 0.003 0.000 2.653 251 F HA 0.089 5.254 4.527 1.063 0.000 0.288 251 F C 2.150 177.944 175.800 -0.011 0.000 1.121 251 F CA 0.403 58.394 58.000 -0.015 0.000 1.384 251 F CB 0.377 39.356 39.000 -0.035 0.000 1.115 251 F HN -0.179 nan 8.300 nan 0.000 0.599 252 S N -0.956 114.770 115.700 0.043 0.000 2.523 252 S HA 0.104 5.214 4.470 1.066 0.000 0.217 252 S C 0.718 175.302 174.600 -0.027 0.000 0.996 252 S CA 0.076 58.257 58.200 -0.032 0.000 0.921 252 S CB -0.098 63.144 63.200 0.069 0.000 0.829 252 S HN 0.220 nan 8.310 nan 0.000 0.495 253 S N 2.541 118.242 115.700 0.002 0.000 2.568 253 S HA 0.145 5.254 4.470 1.066 0.000 0.282 253 S C -1.908 172.682 174.600 -0.017 0.000 1.338 253 S CA -1.104 57.106 58.200 0.017 0.000 1.045 253 S CB 0.717 63.941 63.200 0.040 0.000 0.873 253 S HN -0.008 nan 8.310 nan 0.000 0.516 254 P HA -0.005 nan 4.420 nan 0.000 0.226 254 P C 0.658 177.946 177.300 -0.019 0.000 1.153 254 P CA 0.712 63.802 63.100 -0.015 0.000 0.777 254 P CB -0.006 31.695 31.700 0.002 0.000 0.794 255 N N -0.472 118.223 118.700 -0.008 0.000 2.268 255 N HA 0.091 5.470 4.740 1.066 0.000 0.204 255 N C 0.709 176.209 175.510 -0.017 0.000 1.124 255 N CA -0.067 52.979 53.050 -0.008 0.000 0.838 255 N CB 0.155 38.647 38.487 0.008 0.000 0.994 255 N HN -0.061 nan 8.380 nan 0.000 0.489 256 A N -0.209 122.589 122.820 -0.036 0.000 2.327 256 A HA 0.112 5.071 4.320 1.066 0.000 0.228 256 A C 1.676 179.217 177.584 -0.072 0.000 1.275 256 A CA 0.065 52.071 52.037 -0.051 0.000 0.875 256 A CB -0.352 18.603 19.000 -0.075 0.000 0.925 256 A HN 0.201 nan 8.150 nan 0.000 0.493 257 T N 1.401 115.918 114.554 -0.061 0.000 2.737 257 T HA -0.177 4.812 4.350 1.066 0.000 0.269 257 T C 1.668 176.335 174.700 -0.056 0.000 1.040 257 T CA 1.889 63.951 62.100 -0.063 0.000 1.142 257 T CB -0.272 68.568 68.868 -0.047 0.000 0.861 257 T HN 0.877 nan 8.240 nan 0.000 0.456 258 D N 0.932 121.307 120.400 -0.042 0.000 2.271 258 D HA -0.051 5.229 4.640 1.066 0.000 0.206 258 D C 2.065 178.339 176.300 -0.044 0.000 0.967 258 D CA 1.339 55.316 54.000 -0.038 0.000 0.867 258 D CB -0.798 39.988 40.800 -0.022 0.000 0.960 258 D HN 0.536 nan 8.370 nan 0.000 0.509 259 T N -1.335 113.197 114.554 -0.037 0.000 3.035 259 T HA 0.153 5.143 4.350 1.066 0.000 0.259 259 T C 2.339 177.024 174.700 -0.026 0.000 1.078 259 T CA -0.031 62.054 62.100 -0.025 0.000 1.132 259 T CB -0.475 68.400 68.868 0.012 0.000 0.900 259 T HN 0.079 nan 8.240 nan 0.000 0.480 260 I N 2.683 123.227 120.570 -0.044 0.000 2.163 260 I HA -0.092 4.718 4.170 1.066 0.000 0.243 260 I C -0.224 175.885 176.117 -0.015 0.000 1.085 260 I CA 1.395 62.678 61.300 -0.029 0.000 1.347 260 I CB -0.975 36.918 38.000 -0.178 0.000 1.044 260 I HN 0.244 nan 8.210 nan 0.000 0.408 261 P HA -0.143 nan 4.420 nan 0.000 0.220 261 P C 1.908 179.085 177.300 -0.205 0.000 1.148 261 P CA 1.498 64.538 63.100 -0.099 0.000 0.803 261 P CB 0.015 31.661 31.700 -0.089 0.000 0.782 262 L N -0.854 120.205 121.223 -0.273 0.000 2.072 262 L HA -0.092 4.888 4.340 1.066 0.000 0.205 262 L C 2.757 179.152 176.870 -0.792 0.000 1.079 262 L CA 1.007 55.482 54.840 -0.608 0.000 0.752 262 L CB -1.008 40.776 42.059 -0.460 0.000 0.906 262 L HN -0.187 nan 8.230 nan 0.000 0.436 263 V N -0.020 119.712 119.914 -0.304 0.000 2.295 263 V HA -0.297 4.463 4.120 1.066 0.000 0.246 263 V C 2.634 178.639 176.094 -0.150 0.000 1.049 263 V CA 1.805 64.041 62.300 -0.106 0.000 1.024 263 V CB -0.605 31.328 31.823 0.184 0.000 0.648 263 V HN 0.404 nan 8.190 nan 0.000 0.447 264 R N 0.682 121.127 120.500 -0.091 0.000 2.073 264 R HA -0.151 4.829 4.340 1.066 0.000 0.234 264 R C 2.657 178.884 176.300 -0.121 0.000 1.134 264 R CA 1.761 57.823 56.100 -0.064 0.000 0.952 264 R CB -0.633 29.665 30.300 -0.005 0.000 0.850 264 R HN 0.702 nan 8.270 nan 0.000 0.433 265 S N 0.479 116.047 115.700 -0.220 0.000 2.383 265 S HA -0.136 4.974 4.470 1.066 0.000 0.229 265 S C 1.762 176.346 174.600 -0.026 0.000 1.030 265 S CA 1.094 59.195 58.200 -0.165 0.000 1.002 265 S CB -0.376 62.674 63.200 -0.250 0.000 0.829 265 S HN 0.157 nan 8.310 nan 0.000 0.467 266 F N 2.265 122.078 119.950 -0.228 0.000 2.367 266 F HA 0.443 5.609 4.527 1.064 0.000 0.298 266 F C 2.770 178.410 175.800 -0.268 0.000 1.094 266 F CA -0.466 57.322 58.000 -0.353 0.000 1.409 266 F CB -1.359 37.038 39.000 -1.006 0.000 1.064 266 F HN 0.359 nan 8.300 nan 0.000 0.528 267 A N 0.202 123.010 122.820 -0.021 0.000 1.970 267 A HA -0.098 4.862 4.320 1.066 0.000 0.216 267 A C 2.047 179.631 177.584 0.000 0.000 1.170 267 A CA 1.267 53.317 52.037 0.021 0.000 0.645 267 A CB -0.556 18.440 19.000 -0.007 0.000 0.816 267 A HN 0.272 nan 8.150 nan 0.000 0.447 268 N N -0.374 118.323 118.700 -0.005 0.000 2.354 268 N HA -0.005 5.375 4.740 1.066 0.000 0.179 268 N C 0.210 175.722 175.510 0.004 0.000 1.021 268 N CA 1.006 54.052 53.050 -0.006 0.000 0.887 268 N CB 0.141 38.621 38.487 -0.012 0.000 0.974 268 N HN 0.342 nan 8.380 nan 0.000 0.437 269 S N -0.876 114.843 115.700 0.031 0.000 2.677 269 S HA 0.292 5.402 4.470 1.066 0.000 0.283 269 S C 0.690 175.306 174.600 0.026 0.000 1.159 269 S CA -0.580 57.633 58.200 0.022 0.000 1.001 269 S CB 1.221 64.441 63.200 0.033 0.000 1.032 269 S HN -0.011 nan 8.310 nan 0.000 0.487 270 T N 3.780 118.294 114.554 -0.066 0.000 2.746 270 T HA -0.145 4.844 4.350 1.066 0.000 0.267 270 T C 1.799 176.339 174.700 -0.267 0.000 1.039 270 T CA 1.826 63.799 62.100 -0.211 0.000 1.142 270 T CB -0.302 68.332 68.868 -0.391 0.000 0.866 270 T HN 0.771 nan 8.240 nan 0.000 0.444 271 Q N 0.298 120.001 119.800 -0.161 0.000 2.061 271 Q HA -0.156 4.824 4.340 1.066 0.000 0.204 271 Q C 2.237 178.244 176.000 0.013 0.000 0.984 271 Q CA 1.800 57.557 55.803 -0.076 0.000 0.846 271 Q CB -0.262 28.455 28.738 -0.035 0.000 0.902 271 Q HN 0.445 nan 8.270 nan 0.000 0.421 272 T N 0.877 115.467 114.554 0.060 0.000 2.746 272 T HA -0.161 4.829 4.350 1.066 0.000 0.267 272 T C 1.286 176.055 174.700 0.116 0.000 1.039 272 T CA 1.338 63.520 62.100 0.137 0.000 1.142 272 T CB -0.448 68.550 68.868 0.216 0.000 0.866 272 T HN 0.366 nan 8.240 nan 0.000 0.444 273 F N 1.693 121.591 119.950 -0.087 0.000 2.084 273 F HA 0.006 5.172 4.527 1.065 0.000 0.296 273 F C 1.779 177.551 175.800 -0.046 0.000 1.111 273 F CA 0.632 58.413 58.000 -0.366 0.000 1.224 273 F CB -0.854 38.048 39.000 -0.163 0.000 0.991 273 F HN 0.044 nan 8.300 nan 0.000 0.471 274 F N 1.493 121.154 119.950 -0.482 0.000 2.120 274 F HA -0.231 4.935 4.527 1.066 0.000 0.300 274 F C 2.390 177.967 175.800 -0.371 0.000 1.095 274 F CA 1.587 59.287 58.000 -0.500 0.000 1.249 274 F CB -1.757 37.104 39.000 -0.233 0.000 0.995 274 F HN 0.157 nan 8.300 nan 0.000 0.480 275 N N -0.267 118.404 118.700 -0.048 0.000 2.084 275 N HA -0.171 5.209 4.740 1.066 0.000 0.190 275 N C 1.984 177.395 175.510 -0.164 0.000 1.030 275 N CA 1.073 54.065 53.050 -0.097 0.000 0.849 275 N CB -0.289 38.182 38.487 -0.027 0.000 1.012 275 N HN 0.228 nan 8.380 nan 0.000 0.423 276 A N 0.635 123.356 122.820 -0.166 0.000 1.969 276 A HA -0.140 4.820 4.320 1.066 0.000 0.218 276 A C 1.915 179.372 177.584 -0.211 0.000 1.169 276 A CA 0.907 52.850 52.037 -0.156 0.000 0.635 276 A CB -0.732 18.145 19.000 -0.206 0.000 0.810 276 A HN 0.368 nan 8.150 nan 0.000 0.445 277 F N 0.556 120.214 119.950 -0.486 0.000 2.113 277 F HA -0.125 5.040 4.527 1.063 0.000 0.297 277 F C 2.257 177.747 175.800 -0.518 0.000 1.103 277 F CA 1.821 59.538 58.000 -0.472 0.000 1.248 277 F CB -0.266 38.303 39.000 -0.717 0.000 0.999 277 F HN 0.029 nan 8.300 nan 0.000 0.475 278 V N 0.301 119.813 119.914 -0.670 0.000 2.343 278 V HA -0.309 4.450 4.120 1.066 0.000 0.247 278 V C 2.369 178.056 176.094 -0.677 0.000 1.051 278 V CA 2.273 63.922 62.300 -1.086 0.000 1.036 278 V CB -0.743 30.424 31.823 -1.094 0.000 0.654 278 V HN 0.403 nan 8.190 nan 0.000 0.451 279 E N 0.158 120.111 120.200 -0.410 0.000 2.051 279 E HA -0.226 4.764 4.350 1.066 0.000 0.192 279 E C 2.225 178.709 176.600 -0.194 0.000 0.991 279 E CA 1.446 57.704 56.400 -0.236 0.000 0.799 279 E CB -0.261 29.358 29.700 -0.135 0.000 0.748 279 E HN 0.564 nan 8.360 nan 0.000 0.449 280 A N 0.710 123.401 122.820 -0.214 0.000 1.930 280 A HA -0.154 4.805 4.320 1.066 0.000 0.217 280 A C 2.173 179.645 177.584 -0.186 0.000 1.175 280 A CA 1.304 53.258 52.037 -0.138 0.000 0.627 280 A CB -0.365 18.583 19.000 -0.087 0.000 0.815 280 A HN 0.274 nan 8.150 nan 0.000 0.443 281 M N 0.027 119.393 119.600 -0.391 0.000 2.117 281 M HA -0.144 4.975 4.480 1.066 0.000 0.262 281 M C 1.342 177.623 176.300 -0.033 0.000 1.065 281 M CA 1.565 56.698 55.300 -0.277 0.000 1.114 281 M CB -1.325 31.018 32.600 -0.429 0.000 1.361 281 M HN 0.343 nan 8.290 nan 0.000 0.408 282 D N -0.518 119.847 120.400 -0.057 0.000 2.178 282 D HA -0.084 5.196 4.640 1.066 0.000 0.202 282 D C 2.169 178.482 176.300 0.022 0.000 0.974 282 D CA 0.901 54.926 54.000 0.041 0.000 0.841 282 D CB -0.179 40.634 40.800 0.022 0.000 0.953 282 D HN 0.330 nan 8.370 nan 0.000 0.478 283 R N -0.061 120.432 120.500 -0.012 0.000 2.075 283 R HA 0.023 5.003 4.340 1.066 0.000 0.232 283 R C 2.333 178.640 176.300 0.012 0.000 1.126 283 R CA 0.801 56.901 56.100 0.001 0.000 0.963 283 R CB -0.225 30.077 30.300 0.003 0.000 0.858 283 R HN 0.180 nan 8.270 nan 0.000 0.435 284 M N -0.073 119.543 119.600 0.028 0.000 2.159 284 M HA -0.059 5.060 4.480 1.066 0.000 0.263 284 M C 1.817 178.137 176.300 0.034 0.000 1.063 284 M CA 2.020 57.347 55.300 0.045 0.000 1.110 284 M CB -0.121 32.538 32.600 0.099 0.000 1.374 284 M HN 0.243 nan 8.290 nan 0.000 0.411 285 G N -0.196 108.656 108.800 0.086 0.000 2.559 285 G HA2 -0.208 4.392 3.960 1.066 0.000 0.216 285 G HA3 -0.208 4.392 3.960 1.066 0.000 0.216 285 G C 0.913 175.849 174.900 0.061 0.000 1.126 285 G CA 0.647 45.826 45.100 0.132 0.000 0.778 285 G HN 0.501 nan 8.290 nan 0.000 0.543 286 N N -0.173 118.541 118.700 0.023 0.000 2.235 286 N HA 0.198 5.578 4.740 1.066 0.000 0.209 286 N C 0.168 175.660 175.510 -0.031 0.000 1.122 286 N CA -0.332 52.716 53.050 -0.003 0.000 0.845 286 N CB -0.010 38.475 38.487 -0.003 0.000 1.004 286 N HN 0.150 nan 8.380 nan 0.000 0.499 287 I N 1.652 122.194 120.570 -0.046 0.000 2.436 287 I HA -0.021 4.789 4.170 1.066 0.000 0.289 287 I C 0.430 176.496 176.117 -0.086 0.000 1.083 287 I CA -0.219 61.029 61.300 -0.086 0.000 1.372 287 I CB 0.245 38.165 38.000 -0.134 0.000 1.408 287 I HN 0.263 nan 8.210 nan 0.000 0.516 288 T N 4.504 119.005 114.554 -0.088 0.000 3.213 288 T HA -0.126 4.864 4.350 1.066 0.000 0.427 288 T C -1.961 172.696 174.700 -0.072 0.000 0.772 288 T CA -0.685 61.363 62.100 -0.085 0.000 2.150 288 T CB -1.842 66.958 68.868 -0.114 0.000 1.655 288 T HN 0.465 nan 8.240 nan 0.000 0.584 289 P HA 0.503 nan 4.420 nan 0.000 0.277 289 P C 0.251 177.524 177.300 -0.044 0.000 1.240 289 P CA -0.910 62.162 63.100 -0.046 0.000 0.798 289 P CB 1.001 32.672 31.700 -0.047 0.000 0.979 290 L N 1.951 123.152 121.223 -0.035 0.000 2.312 290 L HA 0.458 5.438 4.340 1.066 0.000 0.281 290 L C 1.134 177.979 176.870 -0.041 0.000 1.070 290 L CA -0.007 54.817 54.840 -0.026 0.000 0.805 290 L CB 1.277 43.332 42.059 -0.008 0.000 1.174 290 L HN 0.575 nan 8.230 nan 0.000 0.434 291 T N -1.062 113.470 114.554 -0.036 0.000 2.812 291 T HA 0.765 5.754 4.350 1.066 0.000 0.294 291 T C 0.421 175.115 174.700 -0.010 0.000 1.159 291 T CA -0.048 62.024 62.100 -0.048 0.000 1.008 291 T CB 1.843 70.675 68.868 -0.059 0.000 1.289 291 T HN 0.883 nan 8.240 nan 0.000 0.514 292 G N 1.335 110.141 108.800 0.010 0.000 2.601 292 G HA2 -0.345 4.255 3.960 1.066 0.000 0.306 292 G HA3 -0.345 4.255 3.960 1.066 0.000 0.306 292 G C 0.971 175.900 174.900 0.049 0.000 1.172 292 G CA 1.748 46.874 45.100 0.044 0.000 0.966 292 G HN 2.107 nan 8.290 nan 0.000 0.542 293 T N -0.891 113.684 114.554 0.035 0.000 3.044 293 T HA 0.480 5.469 4.350 1.066 0.000 0.260 293 T C 0.808 175.525 174.700 0.027 0.000 1.019 293 T CA 0.975 63.096 62.100 0.035 0.000 0.921 293 T CB 0.310 69.196 68.868 0.030 0.000 1.053 293 T HN 0.736 nan 8.240 nan 0.000 0.533 294 Q N 1.524 121.336 119.800 0.020 0.000 2.352 294 Q HA 0.495 5.475 4.340 1.066 0.000 0.260 294 Q C 1.118 177.130 176.000 0.019 0.000 0.976 294 Q CA 0.425 56.237 55.803 0.016 0.000 0.881 294 Q CB 0.690 29.432 28.738 0.006 0.000 1.235 294 Q HN 0.595 nan 8.270 nan 0.000 0.419 295 G N 1.770 110.584 108.800 0.023 0.000 2.645 295 G HA2 -0.288 4.312 3.960 1.066 0.000 0.246 295 G HA3 -0.288 4.312 3.960 1.066 0.000 0.246 295 G C -0.690 174.229 174.900 0.032 0.000 1.322 295 G CA -0.254 44.862 45.100 0.026 0.000 0.898 295 G HN 0.631 nan 8.290 nan 0.000 0.573 296 Q N -1.463 118.358 119.800 0.035 0.000 2.668 296 Q HA 0.715 5.694 4.340 1.066 0.000 0.298 296 Q C -0.620 175.410 176.000 0.051 0.000 1.071 296 Q CA -1.152 54.676 55.803 0.042 0.000 0.789 296 Q CB 1.890 30.651 28.738 0.038 0.000 1.497 296 Q HN 0.434 nan 8.270 nan 0.000 0.460 297 I N 1.947 122.552 120.570 0.058 0.000 2.361 297 I HA 0.277 5.087 4.170 1.066 0.000 0.282 297 I C -0.095 176.051 176.117 0.049 0.000 1.075 297 I CA -0.280 61.061 61.300 0.067 0.000 1.205 297 I CB 0.488 38.540 38.000 0.086 0.000 1.406 297 I HN 0.521 nan 8.210 nan 0.000 0.481 298 R N 4.615 125.141 120.500 0.044 0.000 2.570 298 R HA 0.128 5.108 4.340 1.066 0.000 0.277 298 R C 0.826 177.144 176.300 0.030 0.000 1.039 298 R CA 0.036 56.158 56.100 0.036 0.000 1.065 298 R CB 0.841 31.163 30.300 0.038 0.000 0.964 298 R HN 0.572 nan 8.270 nan 0.000 0.428 299 L N 2.180 123.418 121.223 0.025 0.000 2.162 299 L HA 0.034 5.014 4.340 1.066 0.000 0.205 299 L C 0.823 177.703 176.870 0.016 0.000 1.086 299 L CA 0.496 55.347 54.840 0.018 0.000 0.778 299 L CB -0.246 41.823 42.059 0.016 0.000 0.928 299 L HN 0.565 nan 8.230 nan 0.000 0.446 300 N N -0.682 118.030 118.700 0.019 0.000 2.479 300 N HA 0.124 5.504 4.740 1.066 0.000 0.261 300 N C 0.465 175.991 175.510 0.026 0.000 0.979 300 N CA -0.459 52.602 53.050 0.019 0.000 0.930 300 N CB 1.360 39.855 38.487 0.013 0.000 1.172 300 N HN -0.005 nan 8.380 nan 0.000 0.499 301 c N 2.474 121.094 118.600 0.033 0.000 2.409 301 c HA -0.035 5.175 4.570 1.066 0.000 0.288 301 c C 2.089 176.203 174.090 0.040 0.000 1.395 301 c CA 0.537 56.893 56.329 0.044 0.000 1.792 301 c CB -0.953 41.593 42.510 0.061 0.000 1.847 301 c HN 0.695 nan 8.230 nan 0.000 0.534 302 R N 0.255 120.770 120.500 0.026 0.000 2.246 302 R HA 0.117 5.097 4.340 1.066 0.000 0.199 302 R C 0.456 176.767 176.300 0.019 0.000 0.984 302 R CA 0.589 56.694 56.100 0.007 0.000 1.015 302 R CB 0.101 30.393 30.300 -0.014 0.000 0.930 302 R HN 0.563 nan 8.270 nan 0.000 0.475 303 V N -3.194 116.736 119.914 0.028 0.000 2.925 303 V HA 0.456 5.216 4.120 1.066 0.000 0.311 303 V C -0.029 176.094 176.094 0.048 0.000 1.104 303 V CA -1.289 61.033 62.300 0.037 0.000 0.954 303 V CB 2.162 33.991 31.823 0.009 0.000 1.022 303 V HN -0.300 nan 8.190 nan 0.000 0.427 304 V N 3.294 123.250 119.914 0.070 0.000 2.715 304 V HA 0.233 4.993 4.120 1.066 0.000 0.299 304 V C 0.640 176.758 176.094 0.040 0.000 1.054 304 V CA -0.277 62.061 62.300 0.063 0.000 1.077 304 V CB 0.616 32.493 31.823 0.091 0.000 0.972 304 V HN 0.994 nan 8.190 nan 0.000 0.484 305 N N 2.646 121.366 118.700 0.034 0.000 2.454 305 N HA 0.168 5.547 4.740 1.066 0.000 0.254 305 N C 0.120 175.643 175.510 0.022 0.000 1.228 305 N CA 0.084 53.149 53.050 0.025 0.000 0.900 305 N CB 0.895 39.397 38.487 0.026 0.000 1.089 305 N HN 0.927 nan 8.380 nan 0.000 0.449 306 S N 0.000 115.709 115.700 0.015 0.000 2.498 306 S HA 0.000 5.110 4.470 1.066 0.000 0.327 306 S CA 0.000 58.207 58.200 0.011 0.000 1.107 306 S CB 0.000 63.203 63.200 0.004 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517