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 7atj_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 cRVVN 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 0.000 175.982 176.000 -0.029 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 2 L N 0.958 122.151 121.223 -0.050 0.000 2.452 2 L HA 0.684 5.639 4.340 1.024 0.000 0.267 2 L C 0.292 177.147 176.870 -0.025 0.000 1.188 2 L CA 0.091 54.884 54.840 -0.079 0.000 0.821 2 L CB 1.196 43.205 42.059 -0.083 0.000 1.102 2 L HN 0.353 nan 8.230 nan 0.000 0.470 3 T N 0.639 115.185 114.554 -0.013 0.000 2.993 3 T HA 0.379 5.344 4.350 1.024 0.000 0.312 3 T C -2.331 172.395 174.700 0.043 0.000 1.115 3 T CA -1.378 60.742 62.100 0.033 0.000 1.027 3 T CB 1.990 70.897 68.868 0.064 0.000 1.116 3 T HN 0.244 nan 8.240 nan 0.000 0.464 4 P HA 0.019 nan 4.420 nan 0.000 0.225 4 P C 1.229 178.563 177.300 0.055 0.000 1.148 4 P CA 0.926 64.053 63.100 0.045 0.000 0.779 4 P CB -0.069 31.657 31.700 0.043 0.000 0.780 5 T N -5.584 109.001 114.554 0.052 0.000 3.169 5 T HA 0.051 5.015 4.350 1.024 0.000 0.250 5 T C 1.374 176.086 174.700 0.019 0.000 1.111 5 T CA -0.290 61.831 62.100 0.035 0.000 1.010 5 T CB -1.288 67.588 68.868 0.014 0.000 0.984 5 T HN -0.104 nan 8.240 nan 0.000 0.537 6 F N 1.869 121.722 119.950 -0.162 0.000 2.192 6 F HA -0.074 5.068 4.527 1.025 0.000 0.301 6 F C 0.940 176.508 175.800 -0.386 0.000 1.079 6 F CA 1.076 58.877 58.000 -0.331 0.000 1.303 6 F CB -0.157 38.529 39.000 -0.525 0.000 1.024 6 F HN 0.247 nan 8.300 nan 0.000 0.494 7 Y N -0.790 119.546 120.300 0.061 0.000 2.555 7 Y HA 0.149 5.313 4.550 1.024 0.000 0.259 7 Y C 1.469 177.344 175.900 -0.041 0.000 1.179 7 Y CA -0.563 57.527 58.100 -0.016 0.000 1.230 7 Y CB -0.596 37.899 38.460 0.058 0.000 1.146 7 Y HN -0.049 nan 8.280 nan 0.000 0.526 8 D N -0.162 120.264 120.400 0.044 0.000 2.219 8 D HA -0.122 5.133 4.640 1.024 0.000 0.205 8 D C 1.418 177.721 176.300 0.005 0.000 0.970 8 D CA 1.090 55.107 54.000 0.029 0.000 0.851 8 D CB 0.157 40.962 40.800 0.008 0.000 0.943 8 D HN 0.302 nan 8.370 nan 0.000 0.488 9 N N -0.566 118.119 118.700 -0.025 0.000 2.439 9 N HA -0.041 5.314 4.740 1.024 0.000 0.176 9 N C 1.724 177.227 175.510 -0.012 0.000 1.029 9 N CA 0.702 53.736 53.050 -0.027 0.000 0.886 9 N CB 0.064 38.520 38.487 -0.053 0.000 1.057 9 N HN 0.106 nan 8.380 nan 0.000 0.437 10 S N -1.354 114.346 115.700 -0.000 0.000 2.470 10 S HA 0.093 5.177 4.470 1.024 0.000 0.225 10 S C 1.170 175.803 174.600 0.055 0.000 1.006 10 S CA -0.151 58.066 58.200 0.027 0.000 0.934 10 S CB 0.014 63.239 63.200 0.041 0.000 0.778 10 S HN 0.274 nan 8.310 nan 0.000 0.517 11 c N 2.980 121.628 118.600 0.081 0.000 3.253 11 c HA 0.457 5.642 4.570 1.024 0.000 0.230 11 c C -2.133 171.973 174.090 0.027 0.000 1.124 11 c CA -1.259 55.084 56.329 0.023 0.000 1.143 11 c CB 0.715 43.188 42.510 -0.061 0.000 1.794 11 c HN 0.310 nan 8.230 nan 0.000 0.617 12 P HA -0.068 nan 4.420 nan 0.000 0.225 12 P C 0.470 177.771 177.300 0.001 0.000 1.148 12 P CA 1.466 64.579 63.100 0.021 0.000 0.779 12 P CB -0.023 31.682 31.700 0.009 0.000 0.780 13 N N -0.890 117.800 118.700 -0.016 0.000 2.251 13 N HA 0.035 5.390 4.740 1.024 0.000 0.217 13 N C 1.476 176.958 175.510 -0.047 0.000 1.124 13 N CA -0.305 52.728 53.050 -0.028 0.000 0.843 13 N CB 0.162 38.633 38.487 -0.027 0.000 1.024 13 N HN -0.127 nan 8.380 nan 0.000 0.501 14 V N 1.059 120.935 119.914 -0.064 0.000 2.282 14 V HA -0.307 4.427 4.120 1.024 0.000 0.249 14 V C 2.333 178.375 176.094 -0.087 0.000 1.057 14 V CA 2.684 64.921 62.300 -0.104 0.000 1.032 14 V CB -0.518 31.192 31.823 -0.188 0.000 0.645 14 V HN 0.504 nan 8.190 nan 0.000 0.447 15 S N 0.035 115.693 115.700 -0.070 0.000 2.402 15 S HA -0.202 4.882 4.470 1.024 0.000 0.229 15 S C 1.750 176.306 174.600 -0.073 0.000 1.021 15 S CA 1.550 59.701 58.200 -0.082 0.000 0.974 15 S CB -0.929 62.220 63.200 -0.086 0.000 0.800 15 S HN 0.780 nan 8.310 nan 0.000 0.484 16 N N 1.889 120.555 118.700 -0.057 0.000 2.142 16 N HA 0.018 5.373 4.740 1.024 0.000 0.186 16 N C 1.823 177.305 175.510 -0.047 0.000 1.023 16 N CA 1.634 54.656 53.050 -0.047 0.000 0.852 16 N CB -0.379 38.086 38.487 -0.036 0.000 0.998 16 N HN 0.461 nan 8.380 nan 0.000 0.424 17 I N 0.964 121.504 120.570 -0.050 0.000 2.252 17 I HA -0.189 4.595 4.170 1.024 0.000 0.245 17 I C 2.311 178.397 176.117 -0.051 0.000 1.102 17 I CA 0.648 61.920 61.300 -0.047 0.000 1.385 17 I CB -0.213 37.757 38.000 -0.051 0.000 1.064 17 I HN -0.120 nan 8.210 nan 0.000 0.414 18 V N 0.990 120.866 119.914 -0.064 0.000 2.287 18 V HA -0.322 4.412 4.120 1.024 0.000 0.248 18 V C 2.675 178.733 176.094 -0.061 0.000 1.053 18 V CA 2.233 64.492 62.300 -0.068 0.000 1.027 18 V CB -0.742 31.029 31.823 -0.088 0.000 0.646 18 V HN 0.435 nan 8.190 nan 0.000 0.447 19 R N 0.079 120.541 120.500 -0.063 0.000 2.083 19 R HA -0.207 4.747 4.340 1.024 0.000 0.237 19 R C 2.031 178.308 176.300 -0.039 0.000 1.137 19 R CA 2.311 58.378 56.100 -0.055 0.000 0.951 19 R CB -0.448 29.818 30.300 -0.056 0.000 0.851 19 R HN 0.494 nan 8.270 nan 0.000 0.434 20 D N -0.371 120.008 120.400 -0.035 0.000 2.144 20 D HA -0.113 5.142 4.640 1.024 0.000 0.199 20 D C 1.783 178.069 176.300 -0.023 0.000 0.984 20 D CA 1.756 55.741 54.000 -0.026 0.000 0.834 20 D CB -0.422 40.364 40.800 -0.023 0.000 0.955 20 D HN 0.307 nan 8.370 nan 0.000 0.465 21 T N 0.891 115.429 114.554 -0.028 0.000 2.720 21 T HA -0.097 4.867 4.350 1.024 0.000 0.268 21 T C 2.198 176.885 174.700 -0.023 0.000 1.037 21 T CA 0.719 62.804 62.100 -0.024 0.000 1.144 21 T CB -0.173 68.677 68.868 -0.029 0.000 0.864 21 T HN 0.187 nan 8.240 nan 0.000 0.444 22 I N 0.613 121.167 120.570 -0.027 0.000 2.286 22 I HA -0.109 4.675 4.170 1.024 0.000 0.245 22 I C 2.470 178.579 176.117 -0.014 0.000 1.104 22 I CA 0.631 61.917 61.300 -0.023 0.000 1.397 22 I CB -0.477 37.506 38.000 -0.029 0.000 1.072 22 I HN 0.067 nan 8.210 nan 0.000 0.417 23 V N 1.610 121.516 119.914 -0.013 0.000 2.282 23 V HA -0.315 4.419 4.120 1.024 0.000 0.249 23 V C 2.224 178.316 176.094 -0.003 0.000 1.057 23 V CA 2.117 64.414 62.300 -0.005 0.000 1.032 23 V CB -0.861 30.958 31.823 -0.007 0.000 0.645 23 V HN 0.474 nan 8.190 nan 0.000 0.447 24 N N 0.021 118.717 118.700 -0.007 0.000 2.084 24 N HA -0.187 5.168 4.740 1.024 0.000 0.190 24 N C 1.925 177.433 175.510 -0.004 0.000 1.030 24 N CA 1.625 54.672 53.050 -0.005 0.000 0.849 24 N CB -0.402 38.081 38.487 -0.007 0.000 1.012 24 N HN 0.573 nan 8.380 nan 0.000 0.423 25 E N 1.092 121.287 120.200 -0.008 0.000 2.106 25 E HA 0.003 4.967 4.350 1.024 0.000 0.192 25 E C 1.993 178.589 176.600 -0.006 0.000 0.984 25 E CA 0.548 56.943 56.400 -0.009 0.000 0.806 25 E CB -0.333 29.358 29.700 -0.015 0.000 0.750 25 E HN 0.293 nan 8.360 nan 0.000 0.458 26 L N 0.143 121.364 121.223 -0.003 0.000 2.187 26 L HA -0.171 4.783 4.340 1.024 0.000 0.213 26 L C 2.496 179.370 176.870 0.008 0.000 1.100 26 L CA 1.216 56.059 54.840 0.004 0.000 0.765 26 L CB -0.287 41.780 42.059 0.014 0.000 0.904 26 L HN 0.123 nan 8.230 nan 0.000 0.437 27 R N -0.601 119.903 120.500 0.007 0.000 2.152 27 R HA -0.133 4.822 4.340 1.024 0.000 0.232 27 R C 2.370 178.674 176.300 0.007 0.000 1.117 27 R CA 1.677 57.782 56.100 0.008 0.000 0.981 27 R CB -0.239 30.065 30.300 0.007 0.000 0.870 27 R HN 0.485 nan 8.270 nan 0.000 0.451 28 S N -0.954 114.748 115.700 0.004 0.000 2.506 28 S HA -0.001 5.084 4.470 1.024 0.000 0.219 28 S C 0.234 174.836 174.600 0.002 0.000 1.031 28 S CA -0.248 57.954 58.200 0.004 0.000 0.911 28 S CB 0.614 63.816 63.200 0.003 0.000 0.812 28 S HN 0.052 nan 8.310 nan 0.000 0.497 29 D N 2.003 122.402 120.400 -0.002 0.000 2.375 29 D HA 0.449 5.703 4.640 1.024 0.000 0.259 29 D C -2.398 173.897 176.300 -0.008 0.000 1.235 29 D CA -2.259 51.738 54.000 -0.007 0.000 0.924 29 D CB 1.897 42.689 40.800 -0.014 0.000 1.143 29 D HN -0.019 nan 8.370 nan 0.000 0.529 30 P HA -0.025 nan 4.420 nan 0.000 0.230 30 P C 1.136 178.431 177.300 -0.009 0.000 1.158 30 P CA 0.387 63.492 63.100 0.009 0.000 0.769 30 P CB 0.225 31.939 31.700 0.022 0.000 0.807 31 R N -0.469 120.012 120.500 -0.032 0.000 2.297 31 R HA 0.068 5.023 4.340 1.024 0.000 0.197 31 R C 1.830 178.056 176.300 -0.123 0.000 0.943 31 R CA 0.055 56.110 56.100 -0.076 0.000 1.038 31 R CB -0.520 29.749 30.300 -0.051 0.000 0.957 31 R HN 0.026 nan 8.270 nan 0.000 0.484 32 I N 0.934 121.452 120.570 -0.087 0.000 2.315 32 I HA -0.117 4.667 4.170 1.024 0.000 0.248 32 I C 1.966 178.013 176.117 -0.117 0.000 1.117 32 I CA 1.230 62.473 61.300 -0.095 0.000 1.404 32 I CB -0.210 37.754 38.000 -0.060 0.000 1.071 32 I HN 0.196 nan 8.210 nan 0.000 0.419 33 A N 0.517 123.276 122.820 -0.102 0.000 1.908 33 A HA -0.163 4.771 4.320 1.024 0.000 0.218 33 A C 2.519 179.957 177.584 -0.243 0.000 1.181 33 A CA 2.049 54.045 52.037 -0.068 0.000 0.627 33 A CB -1.336 17.720 19.000 0.092 0.000 0.818 33 A HN 0.517 nan 8.150 nan 0.000 0.445 34 A N -0.587 121.836 122.820 -0.661 0.000 1.877 34 A HA -0.064 4.871 4.320 1.024 0.000 0.216 34 A C 2.437 179.816 177.584 -0.341 0.000 1.186 34 A CA 2.058 53.544 52.037 -0.919 0.000 0.620 34 A CB -0.950 17.446 19.000 -1.006 0.000 0.822 34 A HN 0.472 nan 8.150 nan 0.000 0.443 35 S N -0.116 115.437 115.700 -0.247 0.000 2.383 35 S HA -0.140 4.944 4.470 1.024 0.000 0.229 35 S C 1.777 176.281 174.600 -0.159 0.000 1.030 35 S CA 1.603 59.695 58.200 -0.179 0.000 1.002 35 S CB -0.484 62.615 63.200 -0.169 0.000 0.829 35 S HN 0.541 nan 8.310 nan 0.000 0.467 36 I N 0.732 121.228 120.570 -0.124 0.000 2.353 36 I HA -0.121 4.663 4.170 1.024 0.000 0.248 36 I C 2.262 178.381 176.117 0.003 0.000 1.119 36 I CA 0.579 61.832 61.300 -0.077 0.000 1.417 36 I CB -0.258 37.706 38.000 -0.061 0.000 1.078 36 I HN 0.232 nan 8.210 nan 0.000 0.421 37 L N 1.217 122.473 121.223 0.055 0.000 2.042 37 L HA -0.226 4.729 4.340 1.024 0.000 0.210 37 L C 2.613 179.590 176.870 0.179 0.000 1.076 37 L CA 1.850 56.798 54.840 0.180 0.000 0.749 37 L CB -0.666 41.583 42.059 0.317 0.000 0.893 37 L HN 0.096 nan 8.230 nan 0.000 0.432 38 R N -0.731 119.813 120.500 0.073 0.000 2.081 38 R HA -0.151 4.804 4.340 1.024 0.000 0.235 38 R C 2.305 178.540 176.300 -0.108 0.000 1.131 38 R CA 1.777 57.883 56.100 0.010 0.000 0.960 38 R CB -0.357 29.871 30.300 -0.120 0.000 0.856 38 R HN 0.474 nan 8.270 nan 0.000 0.436 39 L N -0.523 120.638 121.223 -0.103 0.000 2.042 39 L HA -0.234 4.720 4.340 1.024 0.000 0.210 39 L C 2.573 179.493 176.870 0.083 0.000 1.076 39 L CA 1.773 56.570 54.840 -0.071 0.000 0.749 39 L CB -0.671 41.329 42.059 -0.099 0.000 0.893 39 L HN 0.393 nan 8.230 nan 0.000 0.432 40 H N -0.214 118.886 119.070 0.050 0.000 2.353 40 H HA -0.259 4.912 4.556 1.026 0.000 0.300 40 H C 1.938 177.375 175.328 0.181 0.000 1.090 40 H CA 1.847 57.956 56.048 0.103 0.000 1.327 40 H CB -0.239 29.581 29.762 0.096 0.000 1.383 40 H HN 0.271 nan 8.280 nan 0.000 0.508 41 F N 0.842 120.762 119.950 -0.050 0.000 2.095 41 F HA -0.196 4.942 4.527 1.018 0.000 0.298 41 F C 2.097 177.909 175.800 0.020 0.000 1.104 41 F CA 2.183 60.121 58.000 -0.103 0.000 1.232 41 F CB -1.049 37.900 39.000 -0.085 0.000 0.987 41 F HN 0.373 nan 8.300 nan 0.000 0.475 42 H N -1.380 117.440 119.070 -0.417 0.000 2.491 42 H HA -0.124 5.045 4.556 1.023 0.000 0.290 42 H C 1.695 176.927 175.328 -0.160 0.000 1.050 42 H CA 0.690 56.472 56.048 -0.443 0.000 1.309 42 H CB -0.035 29.559 29.762 -0.280 0.000 1.392 42 H HN 0.322 nan 8.280 nan 0.000 0.554 43 D N 0.566 121.001 120.400 0.057 0.000 2.077 43 D HA -0.125 5.130 4.640 1.024 0.000 0.196 43 D C 2.164 178.476 176.300 0.020 0.000 0.986 43 D CA 0.996 55.031 54.000 0.059 0.000 0.829 43 D CB -0.450 40.407 40.800 0.095 0.000 0.983 43 D HN 0.235 nan 8.370 nan 0.000 0.453 44 c N -0.185 118.410 118.600 -0.009 0.000 2.432 44 c HA -0.015 5.170 4.570 1.024 0.000 0.280 44 c C 2.280 176.416 174.090 0.077 0.000 1.353 44 c CA -0.078 56.254 56.329 0.005 0.000 1.766 44 c CB -1.483 40.997 42.510 -0.050 0.000 1.924 44 c HN 0.262 nan 8.230 nan 0.000 0.509 45 F N 0.488 120.334 119.950 -0.174 0.000 2.811 45 F HA 0.163 5.305 4.527 1.025 0.000 0.301 45 F C 0.741 176.428 175.800 -0.187 0.000 1.151 45 F CA 0.623 58.504 58.000 -0.198 0.000 1.412 45 F CB -0.008 38.823 39.000 -0.282 0.000 1.113 45 F HN -0.053 nan 8.300 nan 0.000 0.579 46 V N 0.329 120.218 119.914 -0.041 0.000 2.385 46 V HA 0.224 4.958 4.120 1.024 0.000 0.277 46 V C 0.177 176.156 176.094 -0.192 0.000 1.012 46 V CA -0.978 61.262 62.300 -0.101 0.000 0.832 46 V CB 0.884 32.691 31.823 -0.026 0.000 1.028 46 V HN 0.283 nan 8.190 nan 0.000 0.436 47 N N 3.412 121.913 118.700 -0.331 0.000 2.753 47 N HA -0.159 5.195 4.740 1.024 0.000 0.251 47 N C 0.413 175.789 175.510 -0.223 0.000 1.097 47 N CA 1.995 54.794 53.050 -0.419 0.000 0.786 47 N CB -0.731 37.249 38.487 -0.846 0.000 1.137 47 N HN 1.787 nan 8.380 nan 0.000 0.566 48 G N -1.919 106.785 108.800 -0.160 0.000 2.757 48 G HA2 -0.237 4.338 3.960 1.024 0.000 0.638 48 G HA3 -0.237 4.338 3.960 1.024 0.000 0.638 48 G C -0.044 174.829 174.900 -0.045 0.000 1.344 48 G CA -0.389 44.651 45.100 -0.102 0.000 0.855 48 G HN 0.831 nan 8.290 nan 0.000 0.537 49 c N 1.367 119.956 118.600 -0.019 0.000 2.210 49 c HA 0.517 5.701 4.570 1.024 0.000 0.377 49 c C 0.856 174.973 174.090 0.044 0.000 1.037 49 c CA 0.169 56.515 56.329 0.029 0.000 1.405 49 c CB -1.180 41.371 42.510 0.069 0.000 1.802 49 c HN 0.797 nan 8.230 nan 0.000 0.495 50 D N 0.471 120.900 120.400 0.049 0.000 2.556 50 D HA 0.219 5.474 4.640 1.024 0.000 0.237 50 D C 1.068 177.411 176.300 0.071 0.000 1.296 50 D CA 0.270 54.302 54.000 0.053 0.000 0.807 50 D CB -0.286 40.545 40.800 0.051 0.000 1.084 50 D HN 0.550 nan 8.370 nan 0.000 0.510 51 A N 0.805 123.676 122.820 0.086 0.000 2.816 51 A HA -0.294 4.640 4.320 1.024 0.000 0.270 51 A C 1.888 179.523 177.584 0.086 0.000 1.413 51 A CA 1.481 53.574 52.037 0.093 0.000 0.866 51 A CB -2.591 16.457 19.000 0.080 0.000 1.032 51 A HN 0.791 nan 8.150 nan 0.000 0.642 52 S N -0.645 115.113 115.700 0.097 0.000 2.399 52 S HA -0.100 4.984 4.470 1.024 0.000 0.231 52 S C 1.730 176.373 174.600 0.071 0.000 1.022 52 S CA 1.211 59.462 58.200 0.086 0.000 0.983 52 S CB -0.535 62.798 63.200 0.221 0.000 0.803 52 S HN 1.235 nan 8.310 nan 0.000 0.480 53 I N 0.997 121.630 120.570 0.105 0.000 2.454 53 I HA -0.076 4.709 4.170 1.024 0.000 0.254 53 I C 1.755 177.932 176.117 0.101 0.000 1.156 53 I CA 1.153 62.526 61.300 0.121 0.000 1.433 53 I CB -0.070 38.041 38.000 0.185 0.000 1.082 53 I HN 0.317 nan 8.210 nan 0.000 0.432 54 L N 0.500 121.786 121.223 0.104 0.000 2.478 54 L HA 0.034 4.988 4.340 1.024 0.000 0.223 54 L C 0.777 177.636 176.870 -0.018 0.000 1.140 54 L CA -0.015 54.868 54.840 0.072 0.000 0.842 54 L CB -0.375 41.757 42.059 0.122 0.000 0.953 54 L HN 0.133 nan 8.230 nan 0.000 0.452 55 L N 0.758 121.986 121.223 0.009 0.000 2.455 55 L HA 0.058 5.012 4.340 1.024 0.000 0.272 55 L C 0.124 176.997 176.870 0.005 0.000 1.174 55 L CA -0.105 54.759 54.840 0.040 0.000 0.869 55 L CB 0.302 42.429 42.059 0.112 0.000 1.130 55 L HN 0.048 nan 8.230 nan 0.000 0.474 56 D N 1.677 122.066 120.400 -0.019 0.000 2.411 56 D HA 0.095 5.349 4.640 1.024 0.000 0.251 56 D C 0.198 176.470 176.300 -0.048 0.000 1.201 56 D CA -0.379 53.584 54.000 -0.062 0.000 0.996 56 D CB 0.511 41.260 40.800 -0.085 0.000 1.101 56 D HN 0.349 nan 8.370 nan 0.000 0.504 57 N N -0.062 118.582 118.700 -0.094 0.000 2.407 57 N HA 0.016 5.370 4.740 1.024 0.000 0.250 57 N C -0.113 175.227 175.510 -0.284 0.000 1.236 57 N CA 0.487 53.444 53.050 -0.156 0.000 0.879 57 N CB 0.374 38.789 38.487 -0.119 0.000 1.088 57 N HN 0.389 nan 8.380 nan 0.000 0.450 58 T N -2.782 111.475 114.554 -0.495 0.000 2.888 58 T HA 0.337 5.302 4.350 1.024 0.000 0.288 58 T C 1.247 175.728 174.700 -0.366 0.000 1.063 58 T CA -0.454 61.342 62.100 -0.506 0.000 1.010 58 T CB 0.928 69.314 68.868 -0.804 0.000 1.214 58 T HN 0.431 nan 8.240 nan 0.000 0.533 59 T N -1.425 112.974 114.554 -0.258 0.000 3.072 59 T HA 0.017 4.981 4.350 1.024 0.000 0.266 59 T C 1.766 176.375 174.700 -0.153 0.000 1.127 59 T CA 1.029 63.029 62.100 -0.167 0.000 1.107 59 T CB -0.592 68.209 68.868 -0.112 0.000 0.910 59 T HN 0.779 nan 8.240 nan 0.000 0.513 60 S N 0.443 116.019 115.700 -0.206 0.000 2.505 60 S HA 0.389 5.473 4.470 1.024 0.000 0.216 60 S C 0.126 174.712 174.600 -0.022 0.000 1.018 60 S CA -0.969 57.174 58.200 -0.095 0.000 0.911 60 S CB -0.433 62.739 63.200 -0.048 0.000 0.818 60 S HN 0.681 nan 8.310 nan 0.000 0.497 61 F N 0.173 120.079 119.950 -0.074 0.000 2.608 61 F HA 0.788 5.929 4.527 1.022 0.000 0.309 61 F C -0.608 175.139 175.800 -0.088 0.000 1.103 61 F CA -1.529 56.415 58.000 -0.093 0.000 0.954 61 F CB 0.910 39.823 39.000 -0.146 0.000 1.267 61 F HN -0.313 nan 8.300 nan 0.000 0.444 62 R N 1.158 121.748 120.500 0.151 0.000 2.539 62 R HA 0.302 5.257 4.340 1.024 0.000 0.275 62 R C 0.050 176.448 176.300 0.163 0.000 1.077 62 R CA -0.501 55.648 56.100 0.082 0.000 1.097 62 R CB 1.180 31.497 30.300 0.028 0.000 1.018 62 R HN 0.930 nan 8.270 nan 0.000 0.483 63 T N 0.527 115.128 114.554 0.077 0.000 2.919 63 T HA 0.019 4.984 4.350 1.024 0.000 0.302 63 T C 1.059 175.768 174.700 0.016 0.000 1.031 63 T CA -0.111 62.024 62.100 0.058 0.000 1.127 63 T CB 0.408 69.266 68.868 -0.017 0.000 0.952 63 T HN 0.472 nan 8.240 nan 0.000 0.540 64 E N 2.246 122.457 120.200 0.017 0.000 2.409 64 E HA -0.078 4.887 4.350 1.024 0.000 0.198 64 E C 1.794 178.398 176.600 0.007 0.000 1.024 64 E CA 0.713 57.123 56.400 0.017 0.000 0.861 64 E CB 0.144 29.872 29.700 0.047 0.000 0.788 64 E HN 0.648 nan 8.360 nan 0.000 0.521 65 K N 0.603 120.988 120.400 -0.024 0.000 2.442 65 K HA -0.080 4.854 4.320 1.024 0.000 0.198 65 K C 0.732 177.324 176.600 -0.014 0.000 1.042 65 K CA 0.662 56.935 56.287 -0.022 0.000 0.958 65 K CB 0.232 32.644 32.500 -0.145 0.000 0.766 65 K HN 0.036 nan 8.250 nan 0.000 0.474 66 D N 0.691 121.062 120.400 -0.048 0.000 2.340 66 D HA 0.086 5.340 4.640 1.024 0.000 0.217 66 D C 0.078 176.270 176.300 -0.179 0.000 1.081 66 D CA 0.087 54.035 54.000 -0.087 0.000 0.842 66 D CB 0.278 41.023 40.800 -0.092 0.000 0.934 66 D HN 0.128 nan 8.370 nan 0.000 0.511 67 A N -0.102 122.639 122.820 -0.131 0.000 2.425 67 A HA 0.129 5.064 4.320 1.024 0.000 0.242 67 A C 0.865 178.351 177.584 -0.163 0.000 1.077 67 A CA -0.263 51.662 52.037 -0.186 0.000 0.781 67 A CB 0.087 19.053 19.000 -0.057 0.000 1.020 67 A HN -0.014 nan 8.150 nan 0.000 0.494 68 F N 1.654 121.638 119.950 0.058 0.000 2.154 68 F HA -0.104 5.075 4.527 1.087 0.000 0.301 68 F C 2.461 178.291 175.800 0.051 0.000 1.087 68 F CA 2.098 60.144 58.000 0.077 0.000 1.274 68 F CB -0.755 38.301 39.000 0.093 0.000 1.009 68 F HN 0.625 nan 8.300 nan 0.000 0.485 69 G N -1.260 107.621 108.800 0.135 0.000 2.744 69 G HA2 -0.122 4.452 3.960 1.024 0.000 0.211 69 G HA3 -0.122 4.452 3.960 1.024 0.000 0.211 69 G C 1.447 176.434 174.900 0.145 0.000 1.143 69 G CA 0.500 45.627 45.100 0.044 0.000 0.788 69 G HN 0.261 nan 8.290 nan 0.000 0.534 70 N N 0.122 118.907 118.700 0.140 0.000 2.503 70 N HA 0.149 5.503 4.740 1.024 0.000 0.210 70 N C 1.100 176.708 175.510 0.163 0.000 1.077 70 N CA 0.246 53.410 53.050 0.190 0.000 0.855 70 N CB 0.253 38.852 38.487 0.186 0.000 1.323 70 N HN 0.186 nan 8.380 nan 0.000 0.452 71 A N 1.629 124.519 122.820 0.117 0.000 2.520 71 A HA 0.169 5.103 4.320 1.024 0.000 0.245 71 A C 0.717 178.388 177.584 0.145 0.000 1.072 71 A CA 0.062 52.162 52.037 0.105 0.000 0.761 71 A CB -0.345 18.688 19.000 0.054 0.000 1.004 71 A HN 0.441 nan 8.150 nan 0.000 0.499 72 N N 0.258 119.036 118.700 0.130 0.000 2.727 72 N HA -0.193 5.161 4.740 1.024 0.000 0.249 72 N C 0.303 175.910 175.510 0.162 0.000 1.048 72 N CA 1.659 54.788 53.050 0.131 0.000 0.714 72 N CB -0.951 37.607 38.487 0.118 0.000 0.959 72 N HN 0.868 nan 8.380 nan 0.000 0.544 73 S N -2.293 113.503 115.700 0.161 0.000 4.257 73 S HA 0.474 5.559 4.470 1.024 0.000 0.208 73 S C 0.018 174.681 174.600 0.104 0.000 1.152 73 S CA 0.516 58.812 58.200 0.159 0.000 1.110 73 S CB -0.579 62.739 63.200 0.197 0.000 1.434 73 S HN 0.722 nan 8.310 nan 0.000 0.509 74 A N 3.233 126.123 122.820 0.116 0.000 2.498 74 A HA 0.619 5.554 4.320 1.024 0.000 0.239 74 A C 0.323 177.887 177.584 -0.033 0.000 1.068 74 A CA 0.069 52.125 52.037 0.032 0.000 0.766 74 A CB -0.106 19.003 19.000 0.181 0.000 1.003 74 A HN 0.771 nan 8.150 nan 0.000 0.497 75 R N 0.276 120.598 120.500 -0.296 0.000 2.733 75 R HA 0.702 5.656 4.340 1.024 0.000 0.272 75 R C 0.345 176.347 176.300 -0.497 0.000 1.029 75 R CA -0.375 55.550 56.100 -0.293 0.000 0.888 75 R CB 0.598 30.840 30.300 -0.096 0.000 1.251 75 R HN 2.031 nan 8.270 nan 0.000 0.464 76 G N -0.230 108.379 108.800 -0.317 0.000 2.179 76 G HA2 -0.242 4.333 3.960 1.024 0.000 0.220 76 G HA3 -0.242 4.333 3.960 1.024 0.000 0.220 76 G C 0.160 174.942 174.900 -0.197 0.000 0.990 76 G CA 0.173 45.125 45.100 -0.247 0.000 0.646 76 G HN 0.431 nan 8.290 nan 0.000 0.517 77 F N 1.502 121.454 119.950 0.002 0.000 2.126 77 F HA 0.072 5.210 4.527 1.018 0.000 0.299 77 F C 0.600 176.402 175.800 0.003 0.000 1.096 77 F CA 1.901 59.904 58.000 0.006 0.000 1.255 77 F CB -1.473 37.533 39.000 0.010 0.000 0.997 77 F HN 0.236 nan 8.300 nan 0.000 0.479 78 P HA -0.108 nan 4.420 nan 0.000 0.218 78 P C 1.875 179.203 177.300 0.048 0.000 1.149 78 P CA 1.163 64.316 63.100 0.087 0.000 0.817 78 P CB -0.011 31.728 31.700 0.064 0.000 0.785 79 V N -0.173 119.755 119.914 0.023 0.000 2.427 79 V HA -0.193 4.542 4.120 1.024 0.000 0.248 79 V C 2.299 178.394 176.094 0.003 0.000 1.051 79 V CA 1.397 63.697 62.300 -0.000 0.000 1.048 79 V CB -1.055 30.753 31.823 -0.025 0.000 0.666 79 V HN 0.042 nan 8.190 nan 0.000 0.456 80 I N 0.376 120.954 120.570 0.015 0.000 2.226 80 I HA -0.197 4.587 4.170 1.024 0.000 0.245 80 I C 2.303 178.441 176.117 0.035 0.000 1.100 80 I CA 1.586 62.901 61.300 0.026 0.000 1.374 80 I CB -1.323 36.712 38.000 0.058 0.000 1.057 80 I HN 0.340 nan 8.210 nan 0.000 0.413 81 D N 0.489 120.921 120.400 0.053 0.000 2.123 81 D HA -0.206 5.049 4.640 1.024 0.000 0.196 81 D C 2.287 178.599 176.300 0.019 0.000 0.992 81 D CA 1.064 55.088 54.000 0.040 0.000 0.833 81 D CB -0.236 40.592 40.800 0.046 0.000 0.954 81 D HN 0.324 nan 8.370 nan 0.000 0.455 82 R N 0.653 121.162 120.500 0.014 0.000 2.073 82 R HA -0.111 4.844 4.340 1.024 0.000 0.234 82 R C 2.539 178.835 176.300 -0.007 0.000 1.134 82 R CA 1.470 57.571 56.100 0.003 0.000 0.952 82 R CB -0.181 30.120 30.300 0.001 0.000 0.850 82 R HN 0.244 nan 8.270 nan 0.000 0.433 83 M N -0.187 119.406 119.600 -0.011 0.000 2.229 83 M HA -0.047 5.047 4.480 1.024 0.000 0.264 83 M C 2.014 178.298 176.300 -0.027 0.000 1.063 83 M CA 1.752 57.038 55.300 -0.024 0.000 1.114 83 M CB -0.284 32.297 32.600 -0.032 0.000 1.387 83 M HN -0.138 nan 8.290 nan 0.000 0.420 84 K N 1.488 121.878 120.400 -0.016 0.000 2.026 84 K HA 0.006 4.941 4.320 1.024 0.000 0.208 84 K C 2.058 178.647 176.600 -0.017 0.000 1.048 84 K CA 2.088 58.365 56.287 -0.017 0.000 0.929 84 K CB -0.764 31.736 32.500 -0.001 0.000 0.713 84 K HN 0.443 nan 8.250 nan 0.000 0.439 85 A N 0.632 123.446 122.820 -0.010 0.000 1.883 85 A HA -0.096 4.839 4.320 1.024 0.000 0.217 85 A C 2.416 179.990 177.584 -0.016 0.000 1.186 85 A CA 2.275 54.306 52.037 -0.010 0.000 0.624 85 A CB -1.212 17.785 19.000 -0.004 0.000 0.822 85 A HN 0.462 nan 8.150 nan 0.000 0.444 86 A N -0.788 122.020 122.820 -0.020 0.000 1.933 86 A HA 0.016 4.951 4.320 1.024 0.000 0.218 86 A C 2.222 179.786 177.584 -0.034 0.000 1.175 86 A CA 1.803 53.825 52.037 -0.025 0.000 0.628 86 A CB -0.819 18.166 19.000 -0.026 0.000 0.814 86 A HN 0.403 nan 8.150 nan 0.000 0.444 87 V N -0.019 119.868 119.914 -0.044 0.000 2.453 87 V HA -0.154 4.581 4.120 1.024 0.000 0.247 87 V C 2.536 178.599 176.094 -0.052 0.000 1.048 87 V CA 1.877 64.140 62.300 -0.062 0.000 1.049 87 V CB -0.622 31.148 31.823 -0.088 0.000 0.672 87 V HN 0.471 nan 8.190 nan 0.000 0.457 88 E N 0.085 120.262 120.200 -0.038 0.000 2.077 88 E HA -0.188 4.776 4.350 1.024 0.000 0.193 88 E C 2.524 179.111 176.600 -0.021 0.000 0.989 88 E CA 1.633 58.017 56.400 -0.026 0.000 0.800 88 E CB -0.481 29.210 29.700 -0.015 0.000 0.746 88 E HN 0.555 nan 8.360 nan 0.000 0.452 89 S N 0.198 115.886 115.700 -0.020 0.000 2.368 89 S HA -0.108 4.977 4.470 1.024 0.000 0.225 89 S C 2.007 176.596 174.600 -0.019 0.000 1.030 89 S CA 1.362 59.552 58.200 -0.016 0.000 0.999 89 S CB -0.018 63.173 63.200 -0.015 0.000 0.844 89 S HN 0.277 nan 8.310 nan 0.000 0.459 90 A N -0.577 122.228 122.820 -0.025 0.000 1.970 90 A HA 0.184 5.118 4.320 1.024 0.000 0.216 90 A C 1.117 178.685 177.584 -0.026 0.000 1.170 90 A CA 0.931 52.953 52.037 -0.026 0.000 0.645 90 A CB -0.380 18.600 19.000 -0.034 0.000 0.816 90 A HN 0.645 nan 8.150 nan 0.000 0.447 91 c N -0.344 118.238 118.600 -0.031 0.000 3.430 91 c HA 0.369 5.554 4.570 1.024 0.000 0.268 91 c C -2.968 171.110 174.090 -0.021 0.000 1.101 91 c CA -1.603 54.709 56.329 -0.027 0.000 1.286 91 c CB 0.087 42.571 42.510 -0.044 0.000 1.795 91 c HN 0.225 nan 8.230 nan 0.000 0.569 92 P HA 0.119 nan 4.420 nan 0.000 0.264 92 P C 0.398 177.703 177.300 0.008 0.000 1.183 92 P CA 0.780 63.878 63.100 -0.003 0.000 0.763 92 P CB 0.282 31.982 31.700 -0.000 0.000 0.807 93 R N 0.242 120.749 120.500 0.012 0.000 3.516 93 R HA -0.172 4.783 4.340 1.024 0.000 0.271 93 R C 0.376 176.707 176.300 0.051 0.000 1.098 93 R CA 0.954 57.071 56.100 0.028 0.000 0.732 93 R CB -2.917 27.400 30.300 0.028 0.000 1.152 93 R HN 0.507 nan 8.270 nan 0.000 0.455 94 T N -1.235 113.347 114.554 0.047 0.000 3.138 94 T HA 0.141 5.106 4.350 1.024 0.000 0.245 94 T C 0.657 175.448 174.700 0.152 0.000 0.982 94 T CA 0.504 62.664 62.100 0.100 0.000 1.134 94 T CB 0.660 69.563 68.868 0.059 0.000 1.032 94 T HN 0.043 nan 8.240 nan 0.000 0.442 95 V N 4.271 124.163 119.914 -0.037 0.000 2.364 95 V HA 0.431 5.166 4.120 1.024 0.000 0.272 95 V C 0.424 176.519 176.094 0.001 0.000 1.036 95 V CA -1.129 61.077 62.300 -0.156 0.000 0.880 95 V CB 0.911 32.465 31.823 -0.449 0.000 0.991 95 V HN 0.582 nan 8.190 nan 0.000 0.460 96 S N 3.325 119.093 115.700 0.114 0.000 2.573 96 S HA 0.017 5.101 4.470 1.024 0.000 0.277 96 S C 1.287 175.913 174.600 0.043 0.000 1.346 96 S CA -0.371 57.880 58.200 0.085 0.000 1.034 96 S CB 0.714 63.973 63.200 0.098 0.000 0.879 96 S HN 0.734 nan 8.310 nan 0.000 0.528 97 c N 1.884 120.509 118.600 0.042 0.000 2.425 97 c HA -0.016 5.168 4.570 1.024 0.000 0.277 97 c C 3.136 177.257 174.090 0.053 0.000 1.280 97 c CA 1.008 57.361 56.329 0.040 0.000 1.744 97 c CB -2.104 40.436 42.510 0.050 0.000 1.989 97 c HN 1.025 nan 8.230 nan 0.000 0.491 98 A N 0.742 123.600 122.820 0.063 0.000 1.883 98 A HA -0.220 4.715 4.320 1.024 0.000 0.217 98 A C 1.809 179.436 177.584 0.071 0.000 1.186 98 A CA 2.264 54.348 52.037 0.077 0.000 0.624 98 A CB -0.597 18.442 19.000 0.065 0.000 0.822 98 A HN 0.522 nan 8.150 nan 0.000 0.444 99 D N -0.700 119.738 120.400 0.062 0.000 2.149 99 D HA -0.079 5.175 4.640 1.024 0.000 0.201 99 D C 1.846 178.150 176.300 0.006 0.000 0.972 99 D CA 0.958 54.996 54.000 0.063 0.000 0.835 99 D CB -0.353 40.556 40.800 0.183 0.000 0.966 99 D HN 0.325 nan 8.370 nan 0.000 0.476 100 L N 0.506 121.720 121.223 -0.014 0.000 2.042 100 L HA -0.154 4.800 4.340 1.024 0.000 0.210 100 L C 2.082 178.915 176.870 -0.061 0.000 1.076 100 L CA 1.317 56.125 54.840 -0.053 0.000 0.749 100 L CB -0.456 41.577 42.059 -0.043 0.000 0.893 100 L HN 0.030 nan 8.230 nan 0.000 0.432 101 L N -1.382 119.827 121.223 -0.024 0.000 2.141 101 L HA -0.124 4.830 4.340 1.024 0.000 0.209 101 L C 2.265 179.028 176.870 -0.177 0.000 1.094 101 L CA 2.192 57.017 54.840 -0.026 0.000 0.763 101 L CB -0.881 41.226 42.059 0.079 0.000 0.908 101 L HN 0.310 nan 8.230 nan 0.000 0.437 102 T N -0.015 114.398 114.554 -0.235 0.000 2.708 102 T HA -0.157 4.808 4.350 1.024 0.000 0.266 102 T C 1.955 176.420 174.700 -0.391 0.000 1.037 102 T CA 2.125 63.901 62.100 -0.540 0.000 1.146 102 T CB -0.348 68.386 68.868 -0.222 0.000 0.865 102 T HN 0.321 nan 8.240 nan 0.000 0.435 103 I N 1.481 121.910 120.570 -0.235 0.000 2.226 103 I HA -0.187 4.598 4.170 1.024 0.000 0.245 103 I C 2.929 178.910 176.117 -0.227 0.000 1.100 103 I CA 1.137 62.299 61.300 -0.230 0.000 1.374 103 I CB -0.504 37.403 38.000 -0.154 0.000 1.057 103 I HN 0.192 nan 8.210 nan 0.000 0.413 104 A N 0.741 123.455 122.820 -0.176 0.000 1.933 104 A HA -0.164 4.771 4.320 1.024 0.000 0.218 104 A C 2.548 180.055 177.584 -0.128 0.000 1.175 104 A CA 1.877 53.835 52.037 -0.131 0.000 0.628 104 A CB -0.805 18.141 19.000 -0.089 0.000 0.814 104 A HN 0.438 nan 8.150 nan 0.000 0.444 105 A N -0.999 121.721 122.820 -0.165 0.000 1.877 105 A HA -0.211 4.724 4.320 1.024 0.000 0.216 105 A C 2.228 179.745 177.584 -0.110 0.000 1.186 105 A CA 1.786 53.766 52.037 -0.094 0.000 0.620 105 A CB -0.543 18.377 19.000 -0.132 0.000 0.822 105 A HN 0.561 nan 8.150 nan 0.000 0.443 106 Q N -0.648 118.983 119.800 -0.281 0.000 2.050 106 Q HA -0.211 4.744 4.340 1.024 0.000 0.202 106 Q C 2.023 177.800 176.000 -0.372 0.000 0.980 106 Q CA 1.792 57.291 55.803 -0.506 0.000 0.840 106 Q CB -0.299 27.856 28.738 -0.972 0.000 0.898 106 Q HN 0.682 nan 8.270 nan 0.000 0.424 107 Q N -0.134 119.499 119.800 -0.279 0.000 2.167 107 Q HA -0.040 4.914 4.340 1.024 0.000 0.202 107 Q C 2.206 178.138 176.000 -0.112 0.000 0.970 107 Q CA 1.102 56.791 55.803 -0.191 0.000 0.855 107 Q CB -0.101 28.545 28.738 -0.155 0.000 0.911 107 Q HN 0.284 nan 8.270 nan 0.000 0.438 108 S N 0.500 116.158 115.700 -0.071 0.000 2.356 108 S HA -0.103 4.981 4.470 1.024 0.000 0.223 108 S C 2.201 176.827 174.600 0.042 0.000 1.032 108 S CA 1.099 59.310 58.200 0.019 0.000 1.005 108 S CB -0.188 63.049 63.200 0.061 0.000 0.867 108 S HN 0.143 nan 8.310 nan 0.000 0.449 109 V N 1.641 121.518 119.914 -0.061 0.000 2.295 109 V HA -0.197 4.537 4.120 1.024 0.000 0.246 109 V C 2.521 178.410 176.094 -0.342 0.000 1.049 109 V CA 2.189 64.282 62.300 -0.344 0.000 1.024 109 V CB -1.318 30.244 31.823 -0.435 0.000 0.648 109 V HN 0.517 nan 8.190 nan 0.000 0.447 110 T N 0.332 114.759 114.554 -0.212 0.000 2.746 110 T HA -0.122 4.843 4.350 1.024 0.000 0.267 110 T C 1.890 176.543 174.700 -0.079 0.000 1.039 110 T CA 1.469 63.478 62.100 -0.152 0.000 1.142 110 T CB -0.314 68.480 68.868 -0.122 0.000 0.866 110 T HN 0.292 nan 8.240 nan 0.000 0.444 111 L N 0.736 121.932 121.223 -0.045 0.000 2.131 111 L HA -0.034 4.920 4.340 1.024 0.000 0.210 111 L C 2.693 179.591 176.870 0.046 0.000 1.092 111 L CA 1.012 55.854 54.840 0.004 0.000 0.759 111 L CB -0.477 41.589 42.059 0.012 0.000 0.903 111 L HN 0.229 nan 8.230 nan 0.000 0.435 112 A N -0.781 122.083 122.820 0.074 0.000 2.238 112 A HA 0.325 5.259 4.320 1.024 0.000 0.208 112 A C 1.642 179.289 177.584 0.106 0.000 1.177 112 A CA 0.772 52.898 52.037 0.147 0.000 0.804 112 A CB -0.351 18.828 19.000 0.298 0.000 0.823 112 A HN 0.531 nan 8.150 nan 0.000 0.482 113 G N -2.430 106.401 108.800 0.052 0.000 2.184 113 G HA2 0.002 4.577 3.960 1.024 0.000 0.206 113 G HA3 0.002 4.577 3.960 1.024 0.000 0.206 113 G C 0.709 175.649 174.900 0.067 0.000 0.995 113 G CA 0.120 45.271 45.100 0.085 0.000 0.651 113 G HN 1.238 nan 8.290 nan 0.000 0.511 114 G N 0.213 108.910 108.800 -0.172 0.000 2.510 114 G HA2 0.719 5.293 3.960 1.024 0.000 0.280 114 G HA3 0.719 5.293 3.960 1.024 0.000 0.280 114 G C -1.732 172.791 174.900 -0.628 0.000 1.386 114 G CA -0.482 44.240 45.100 -0.630 0.000 1.047 114 G HN 0.260 nan 8.290 nan 0.000 0.527 115 P HA 0.187 nan 4.420 nan 0.000 0.272 115 P C -0.589 176.711 177.300 -0.001 0.000 1.240 115 P CA -0.037 62.834 63.100 -0.381 0.000 0.791 115 P CB 1.371 32.787 31.700 -0.474 0.000 0.978 116 S N 1.328 117.101 115.700 0.121 0.000 2.478 116 S HA 0.730 5.815 4.470 1.024 0.000 0.312 116 S C -1.405 173.380 174.600 0.309 0.000 1.094 116 S CA -0.602 57.692 58.200 0.157 0.000 1.081 116 S CB -0.066 63.162 63.200 0.047 0.000 1.007 116 S HN 0.600 nan 8.310 nan 0.000 0.475 117 W N 3.377 124.627 121.300 -0.084 0.000 3.066 117 W HA 0.621 5.894 4.660 1.022 0.000 0.330 117 W C -1.707 174.782 176.519 -0.050 0.000 1.253 117 W CA -1.146 56.163 57.345 -0.060 0.000 1.187 117 W CB 0.658 30.080 29.460 -0.064 0.000 1.434 117 W HN 0.435 nan 8.180 nan 0.000 0.572 118 R N 2.658 123.148 120.500 -0.016 0.000 2.229 118 R HA 0.447 5.401 4.340 1.024 0.000 0.332 118 R C 0.111 176.360 176.300 -0.086 0.000 0.989 118 R CA -0.809 55.213 56.100 -0.130 0.000 0.842 118 R CB 1.491 31.780 30.300 -0.018 0.000 1.119 118 R HN 0.526 nan 8.270 nan 0.000 0.456 119 V N 1.551 121.310 119.914 -0.259 0.000 2.924 119 V HA 0.337 5.071 4.120 1.024 0.000 0.305 119 V C -2.225 173.873 176.094 0.007 0.000 1.073 119 V CA -2.115 60.137 62.300 -0.081 0.000 1.098 119 V CB 0.495 32.221 31.823 -0.163 0.000 1.000 119 V HN 0.540 nan 8.190 nan 0.000 0.484 120 P HA 0.446 nan 4.420 nan 0.000 0.269 120 P C -0.683 176.606 177.300 -0.019 0.000 1.209 120 P CA 0.056 63.168 63.100 0.020 0.000 0.776 120 P CB 0.508 32.224 31.700 0.027 0.000 0.876 121 L N 0.755 121.936 121.223 -0.071 0.000 2.341 121 L HA 0.733 5.687 4.340 1.024 0.000 0.254 121 L C 0.975 177.512 176.870 -0.555 0.000 1.040 121 L CA -0.658 54.077 54.840 -0.174 0.000 0.837 121 L CB 1.927 43.966 42.059 -0.032 0.000 1.425 121 L HN 0.632 nan 8.230 nan 0.000 0.414 122 G N 0.384 108.605 108.800 -0.965 0.000 2.159 122 G HA2 -0.157 4.417 3.960 1.024 0.000 0.170 122 G HA3 -0.157 4.417 3.960 1.024 0.000 0.170 122 G C 0.051 174.571 174.900 -0.633 0.000 1.007 122 G CA -0.575 43.558 45.100 -1.612 0.000 0.672 122 G HN 0.472 nan 8.290 nan 0.000 0.507 123 R N -0.010 120.300 120.500 -0.318 0.000 2.738 123 R HA 0.669 5.623 4.340 1.024 0.000 0.268 123 R C 0.750 177.004 176.300 -0.075 0.000 1.062 123 R CA 0.156 56.172 56.100 -0.139 0.000 1.158 123 R CB 0.547 30.817 30.300 -0.050 0.000 1.046 123 R HN 0.331 nan 8.270 nan 0.000 0.493 124 R N 0.160 120.641 120.500 -0.031 0.000 2.919 124 R HA 0.295 5.249 4.340 1.024 0.000 0.260 124 R C -1.039 175.276 176.300 0.025 0.000 1.067 124 R CA -0.988 55.118 56.100 0.010 0.000 1.003 124 R CB 1.301 31.608 30.300 0.013 0.000 1.192 124 R HN 0.497 nan 8.270 nan 0.000 0.488 125 D N 0.737 121.159 120.400 0.037 0.000 2.177 125 D HA 0.128 5.382 4.640 1.024 0.000 0.247 125 D C -0.047 176.275 176.300 0.037 0.000 1.063 125 D CA -0.109 53.916 54.000 0.041 0.000 0.867 125 D CB 1.706 42.532 40.800 0.044 0.000 1.168 125 D HN 0.488 nan 8.370 nan 0.000 0.445 126 S N 1.048 116.773 115.700 0.042 0.000 2.589 126 S HA 0.153 5.237 4.470 1.024 0.000 0.265 126 S C 1.008 175.602 174.600 -0.010 0.000 1.342 126 S CA -0.422 57.801 58.200 0.038 0.000 1.005 126 S CB 0.630 63.880 63.200 0.084 0.000 0.909 126 S HN 0.440 nan 8.310 nan 0.000 0.555 127 L N 0.682 121.884 121.223 -0.036 0.000 2.667 127 L HA 0.297 5.252 4.340 1.024 0.000 0.232 127 L C 0.757 177.507 176.870 -0.200 0.000 1.138 127 L CA -0.209 54.596 54.840 -0.058 0.000 0.921 127 L CB -0.681 41.369 42.059 -0.016 0.000 1.180 127 L HN 0.808 nan 8.230 nan 0.000 0.487 128 Q N -0.719 118.812 119.800 -0.449 0.000 2.522 128 Q HA 0.758 5.712 4.340 1.024 0.000 0.285 128 Q C -1.575 173.646 176.000 -1.299 0.000 0.982 128 Q CA -0.901 54.233 55.803 -1.115 0.000 0.805 128 Q CB 2.291 30.453 28.738 -0.960 0.000 1.457 128 Q HN -0.067 nan 8.270 nan 0.000 0.394 129 A N 0.958 122.744 122.820 -1.724 0.000 2.311 129 A HA 0.833 5.767 4.320 1.024 0.000 0.334 129 A C -1.313 175.679 177.584 -0.987 0.000 1.139 129 A CA -0.680 50.784 52.037 -0.956 0.000 0.830 129 A CB 0.631 19.388 19.000 -0.405 0.000 1.234 129 A HN 0.561 nan 8.150 nan 0.000 0.483 130 F N 1.958 121.820 119.950 -0.146 0.000 2.660 130 F HA 0.252 5.391 4.527 1.020 0.000 0.352 130 F C 0.801 176.577 175.800 -0.041 0.000 1.257 130 F CA -0.409 57.539 58.000 -0.086 0.000 1.200 130 F CB 1.198 40.147 39.000 -0.085 0.000 1.473 130 F HN 0.502 nan 8.300 nan 0.000 0.561 131 L N 0.853 122.122 121.223 0.076 0.000 2.027 131 L HA -0.089 4.865 4.340 1.024 0.000 0.206 131 L C 1.817 178.724 176.870 0.062 0.000 1.074 131 L CA 2.131 57.001 54.840 0.050 0.000 0.745 131 L CB -0.337 41.734 42.059 0.020 0.000 0.898 131 L HN 0.305 nan 8.230 nan 0.000 0.433 132 D N -0.574 119.875 120.400 0.081 0.000 2.117 132 D HA -0.178 5.077 4.640 1.024 0.000 0.197 132 D C 2.198 178.553 176.300 0.092 0.000 0.987 132 D CA 1.335 55.387 54.000 0.086 0.000 0.829 132 D CB -0.133 40.718 40.800 0.085 0.000 0.961 132 D HN 0.302 nan 8.370 nan 0.000 0.460 133 L N 0.846 122.131 121.223 0.104 0.000 2.093 133 L HA -0.051 4.904 4.340 1.024 0.000 0.208 133 L C 2.129 179.026 176.870 0.046 0.000 1.085 133 L CA 1.377 56.255 54.840 0.063 0.000 0.755 133 L CB -0.580 41.497 42.059 0.029 0.000 0.904 133 L HN -0.058 nan 8.230 nan 0.000 0.435 134 A N -0.663 122.190 122.820 0.055 0.000 1.898 134 A HA -0.193 4.741 4.320 1.024 0.000 0.216 134 A C 2.074 179.672 177.584 0.024 0.000 1.181 134 A CA 1.721 53.764 52.037 0.011 0.000 0.620 134 A CB -0.672 18.329 19.000 0.002 0.000 0.819 134 A HN 0.552 nan 8.150 nan 0.000 0.442 135 N N 0.385 119.131 118.700 0.077 0.000 2.244 135 N HA -0.073 5.281 4.740 1.024 0.000 0.183 135 N C 1.786 177.391 175.510 0.158 0.000 1.016 135 N CA 1.450 54.600 53.050 0.166 0.000 0.866 135 N CB -0.448 38.182 38.487 0.238 0.000 0.980 135 N HN 0.483 nan 8.380 nan 0.000 0.430 136 A N 0.615 123.507 122.820 0.119 0.000 1.930 136 A HA 0.005 4.940 4.320 1.024 0.000 0.215 136 A C 1.863 179.519 177.584 0.120 0.000 1.176 136 A CA 1.141 53.249 52.037 0.119 0.000 0.632 136 A CB -0.093 18.959 19.000 0.085 0.000 0.819 136 A HN 0.185 nan 8.150 nan 0.000 0.445 137 N N -0.749 117.997 118.700 0.078 0.000 2.368 137 N HA 0.202 5.557 4.740 1.024 0.000 0.178 137 N C 0.057 175.633 175.510 0.110 0.000 1.076 137 N CA 0.096 53.200 53.050 0.090 0.000 0.889 137 N CB -0.054 38.452 38.487 0.030 0.000 1.040 137 N HN 0.360 nan 8.380 nan 0.000 0.463 138 L N 3.158 124.367 121.223 -0.025 0.000 2.367 138 L HA 0.274 5.228 4.340 1.024 0.000 0.275 138 L C -1.911 174.852 176.870 -0.179 0.000 1.129 138 L CA -1.499 53.228 54.840 -0.189 0.000 0.839 138 L CB 0.465 42.264 42.059 -0.433 0.000 1.133 138 L HN -0.049 nan 8.230 nan 0.000 0.453 139 P HA 0.241 nan 4.420 nan 0.000 0.275 139 P C -0.994 175.808 177.300 -0.831 0.000 1.228 139 P CA -0.435 62.395 63.100 -0.450 0.000 0.786 139 P CB 1.417 33.138 31.700 0.036 0.000 0.927 140 A N 3.976 125.769 122.820 -1.713 0.000 2.306 140 A HA 0.571 5.505 4.320 1.024 0.000 0.330 140 A C -1.545 175.523 177.584 -0.860 0.000 1.146 140 A CA -1.703 49.572 52.037 -1.269 0.000 0.827 140 A CB 0.323 18.245 19.000 -1.797 0.000 1.178 140 A HN 0.363 nan 8.150 nan 0.000 0.490 141 P HA -0.117 nan 4.420 nan 0.000 0.222 141 P C 0.691 178.018 177.300 0.045 0.000 1.147 141 P CA 1.234 64.261 63.100 -0.122 0.000 0.790 141 P CB -0.144 31.548 31.700 -0.013 0.000 0.780 142 F N -3.582 116.470 119.950 0.170 0.000 2.732 142 F HA 0.363 4.920 4.527 0.051 0.000 0.303 142 F C 0.574 176.593 175.800 0.365 0.000 1.110 142 F CA -1.505 56.647 58.000 0.253 0.000 1.355 142 F CB -1.275 37.847 39.000 0.204 0.000 1.081 142 F HN -0.359 nan 8.300 nan 0.000 0.565 143 F N 2.584 122.551 119.950 0.029 0.000 2.459 143 F HA 0.269 5.421 4.527 1.041 0.000 0.346 143 F C 1.376 177.260 175.800 0.140 0.000 1.128 143 F CA -1.469 56.585 58.000 0.090 0.000 1.268 143 F CB 0.567 39.580 39.000 0.021 0.000 1.161 143 F HN 0.067 nan 8.300 nan 0.000 0.583 144 T N 0.895 115.589 114.554 0.233 0.000 2.788 144 T HA 0.208 5.173 4.350 1.024 0.000 0.287 144 T C 1.164 175.951 174.700 0.145 0.000 1.007 144 T CA -0.765 61.433 62.100 0.164 0.000 1.005 144 T CB 0.811 69.732 68.868 0.089 0.000 1.012 144 T HN 0.488 nan 8.240 nan 0.000 0.530 145 L N 1.742 123.033 121.223 0.115 0.000 2.046 145 L HA 0.146 5.101 4.340 1.024 0.000 0.208 145 L C -0.882 176.028 176.870 0.066 0.000 1.077 145 L CA 1.644 56.538 54.840 0.090 0.000 0.747 145 L CB -1.689 40.408 42.059 0.064 0.000 0.896 145 L HN 0.543 nan 8.230 nan 0.000 0.432 146 P HA -0.190 nan 4.420 nan 0.000 0.216 146 P C 1.476 178.786 177.300 0.017 0.000 1.150 146 P CA 1.502 64.618 63.100 0.025 0.000 0.837 146 P CB -0.038 31.666 31.700 0.007 0.000 0.786 147 Q N -0.925 118.862 119.800 -0.023 0.000 2.119 147 Q HA -0.080 4.875 4.340 1.024 0.000 0.201 147 Q C 2.149 178.225 176.000 0.127 0.000 0.972 147 Q CA 1.052 56.778 55.803 -0.129 0.000 0.847 147 Q CB -0.614 27.787 28.738 -0.563 0.000 0.903 147 Q HN 0.273 nan 8.270 nan 0.000 0.433 148 L N 0.481 121.854 121.223 0.250 0.000 2.046 148 L HA -0.206 4.749 4.340 1.024 0.000 0.208 148 L C 2.247 179.270 176.870 0.255 0.000 1.077 148 L CA 1.293 56.333 54.840 0.333 0.000 0.747 148 L CB -0.329 41.847 42.059 0.195 0.000 0.896 148 L HN 0.103 nan 8.230 nan 0.000 0.432 149 K N -0.117 120.363 120.400 0.134 0.000 2.057 149 K HA -0.171 4.763 4.320 1.024 0.000 0.207 149 K C 1.757 178.465 176.600 0.180 0.000 1.049 149 K CA 1.536 57.892 56.287 0.117 0.000 0.931 149 K CB -0.202 32.334 32.500 0.060 0.000 0.714 149 K HN 0.251 nan 8.250 nan 0.000 0.440 150 D N 0.198 120.684 120.400 0.144 0.000 2.144 150 D HA -0.140 5.114 4.640 1.024 0.000 0.199 150 D C 1.950 178.366 176.300 0.194 0.000 0.984 150 D CA 1.047 55.122 54.000 0.124 0.000 0.834 150 D CB -0.302 40.535 40.800 0.062 0.000 0.955 150 D HN 0.025 nan 8.370 nan 0.000 0.465 151 S N -0.699 115.191 115.700 0.316 0.000 2.368 151 S HA -0.142 4.942 4.470 1.024 0.000 0.225 151 S C 1.845 176.678 174.600 0.389 0.000 1.030 151 S CA 0.722 59.163 58.200 0.402 0.000 0.999 151 S CB -0.289 63.270 63.200 0.599 0.000 0.844 151 S HN 0.059 nan 8.310 nan 0.000 0.459 152 F N 1.734 121.830 119.950 0.243 0.000 2.146 152 F HA 0.142 5.278 4.527 1.015 0.000 0.298 152 F C 2.550 178.350 175.800 0.000 0.000 1.096 152 F CA 1.109 59.214 58.000 0.174 0.000 1.275 152 F CB -0.582 38.554 39.000 0.228 0.000 1.008 152 F HN 0.127 nan 8.300 nan 0.000 0.480 153 R N -0.111 120.509 120.500 0.201 0.000 2.081 153 R HA -0.207 4.747 4.340 1.024 0.000 0.235 153 R C 1.935 178.234 176.300 -0.002 0.000 1.131 153 R CA 1.528 57.676 56.100 0.080 0.000 0.960 153 R CB -0.763 29.584 30.300 0.078 0.000 0.856 153 R HN 0.246 nan 8.270 nan 0.000 0.436 154 N N 0.605 119.305 118.700 -0.001 0.000 2.137 154 N HA -0.151 5.203 4.740 1.024 0.000 0.190 154 N C 1.517 176.945 175.510 -0.136 0.000 1.017 154 N CA 1.630 54.653 53.050 -0.046 0.000 0.859 154 N CB 0.110 38.589 38.487 -0.012 0.000 1.002 154 N HN 0.185 nan 8.380 nan 0.000 0.428 155 V N -4.660 115.099 119.914 -0.258 0.000 3.608 155 V HA 0.528 5.262 4.120 1.024 0.000 0.269 155 V C 1.278 177.197 176.094 -0.291 0.000 1.245 155 V CA 0.681 62.750 62.300 -0.385 0.000 1.138 155 V CB -0.120 31.229 31.823 -0.791 0.000 0.841 155 V HN 0.344 nan 8.190 nan 0.000 0.451 156 G N 0.514 109.203 108.800 -0.186 0.000 2.205 156 G HA2 -0.142 4.432 3.960 1.024 0.000 0.180 156 G HA3 -0.142 4.432 3.960 1.024 0.000 0.180 156 G C -0.162 174.699 174.900 -0.064 0.000 1.004 156 G CA -0.083 44.950 45.100 -0.112 0.000 0.670 156 G HN 0.479 nan 8.290 nan 0.000 0.496 157 L N 1.706 122.904 121.223 -0.041 0.000 2.287 157 L HA 0.423 5.378 4.340 1.024 0.000 0.280 157 L C 0.963 177.910 176.870 0.128 0.000 1.055 157 L CA -0.860 54.024 54.840 0.072 0.000 0.863 157 L CB 0.896 43.056 42.059 0.169 0.000 1.245 157 L HN -0.036 nan 8.230 nan 0.000 0.432 158 N N 1.727 120.475 118.700 0.080 0.000 2.446 158 N HA 0.036 5.390 4.740 1.024 0.000 0.179 158 N C 0.399 175.958 175.510 0.081 0.000 1.054 158 N CA 0.471 53.566 53.050 0.075 0.000 0.905 158 N CB 0.282 38.794 38.487 0.042 0.000 0.973 158 N HN 0.472 nan 8.380 nan 0.000 0.448 159 R N 0.082 120.636 120.500 0.090 0.000 2.357 159 R HA 0.273 5.227 4.340 1.024 0.000 0.296 159 R C 1.064 177.407 176.300 0.072 0.000 1.052 159 R CA -0.185 55.958 56.100 0.072 0.000 0.988 159 R CB 0.908 31.249 30.300 0.069 0.000 1.025 159 R HN -0.052 nan 8.270 nan 0.000 0.469 160 S N 0.861 116.588 115.700 0.043 0.000 2.423 160 S HA -0.165 4.920 4.470 1.024 0.000 0.231 160 S C 1.910 176.540 174.600 0.049 0.000 1.014 160 S CA 1.613 59.826 58.200 0.022 0.000 0.965 160 S CB -0.058 63.145 63.200 0.004 0.000 0.785 160 S HN 0.803 nan 8.310 nan 0.000 0.495 161 S N 2.214 117.963 115.700 0.083 0.000 2.399 161 S HA -0.176 4.909 4.470 1.024 0.000 0.231 161 S C 1.342 176.058 174.600 0.192 0.000 1.022 161 S CA 1.202 59.499 58.200 0.163 0.000 0.983 161 S CB -0.512 62.787 63.200 0.165 0.000 0.803 161 S HN 0.374 nan 8.310 nan 0.000 0.480 162 D N 1.682 122.172 120.400 0.150 0.000 2.092 162 D HA -0.066 5.188 4.640 1.024 0.000 0.193 162 D C 1.940 178.352 176.300 0.186 0.000 0.994 162 D CA 1.200 55.315 54.000 0.191 0.000 0.828 162 D CB -0.561 40.391 40.800 0.253 0.000 0.963 162 D HN 0.393 nan 8.370 nan 0.000 0.450 163 L N 0.754 121.970 121.223 -0.013 0.000 2.017 163 L HA -0.128 4.826 4.340 1.024 0.000 0.208 163 L C 2.250 179.066 176.870 -0.090 0.000 1.073 163 L CA 1.388 55.985 54.840 -0.404 0.000 0.745 163 L CB -0.496 41.229 42.059 -0.556 0.000 0.894 163 L HN -0.131 nan 8.230 nan 0.000 0.432 164 V N 0.032 120.004 119.914 0.097 0.000 2.379 164 V HA -0.197 4.538 4.120 1.024 0.000 0.245 164 V C 2.775 179.181 176.094 0.521 0.000 1.044 164 V CA 1.490 63.965 62.300 0.292 0.000 1.036 164 V CB -1.300 30.672 31.823 0.248 0.000 0.664 164 V HN 0.592 nan 8.190 nan 0.000 0.453 165 A N -0.205 122.932 122.820 0.529 0.000 1.873 165 A HA -0.104 4.831 4.320 1.024 0.000 0.215 165 A C 2.190 180.083 177.584 0.514 0.000 1.186 165 A CA 1.580 53.937 52.037 0.534 0.000 0.616 165 A CB -0.519 18.654 19.000 0.290 0.000 0.823 165 A HN 0.486 nan 8.150 nan 0.000 0.442 166 L N -0.260 121.132 121.223 0.283 0.000 2.201 166 L HA -0.115 4.839 4.340 1.024 0.000 0.212 166 L C 2.620 179.503 176.870 0.021 0.000 1.105 166 L CA 1.132 56.076 54.840 0.174 0.000 0.775 166 L CB -0.317 41.805 42.059 0.105 0.000 0.913 166 L HN 0.290 nan 8.230 nan 0.000 0.440 167 S N 0.216 115.883 115.700 -0.055 0.000 2.442 167 S HA -0.123 4.961 4.470 1.024 0.000 0.236 167 S C 2.022 176.175 174.600 -0.745 0.000 1.007 167 S CA 1.013 58.999 58.200 -0.357 0.000 0.965 167 S CB -0.479 62.657 63.200 -0.107 0.000 0.773 167 S HN 0.629 nan 8.310 nan 0.000 0.504 168 G N 1.319 109.875 108.800 -0.407 0.000 2.527 168 G HA2 -0.089 4.485 3.960 1.024 0.000 0.219 168 G HA3 -0.089 4.485 3.960 1.024 0.000 0.219 168 G C 1.314 175.875 174.900 -0.565 0.000 1.117 168 G CA 0.745 45.465 45.100 -0.634 0.000 0.759 168 G HN 0.567 nan 8.290 nan 0.000 0.556 169 G N -0.291 108.350 108.800 -0.267 0.000 2.479 169 G HA2 -0.196 4.379 3.960 1.024 0.000 0.220 169 G HA3 -0.196 4.379 3.960 1.024 0.000 0.220 169 G C 1.185 175.987 174.900 -0.163 0.000 1.115 169 G CA 0.599 45.645 45.100 -0.090 0.000 0.757 169 G HN 0.697 nan 8.290 nan 0.000 0.560 170 H N -0.632 118.063 119.070 -0.624 0.000 2.566 170 H HA 0.125 5.294 4.556 1.021 0.000 0.280 170 H C 2.071 177.207 175.328 -0.321 0.000 1.042 170 H CA 0.232 55.892 56.048 -0.648 0.000 1.168 170 H CB 0.395 29.690 29.762 -0.778 0.000 1.340 170 H HN 0.248 nan 8.280 nan 0.000 0.597 171 T N 0.797 115.162 114.554 -0.314 0.000 3.118 171 T HA -0.034 4.930 4.350 1.024 0.000 0.260 171 T C -0.113 174.605 174.700 0.031 0.000 1.139 171 T CA 0.276 62.243 62.100 -0.221 0.000 1.085 171 T CB -0.092 68.412 68.868 -0.607 0.000 0.934 171 T HN 0.331 nan 8.240 nan 0.000 0.518 172 F N -1.542 118.386 119.950 -0.037 0.000 2.754 172 F HA 0.727 5.868 4.527 1.023 0.000 0.320 172 F C 0.244 176.118 175.800 0.125 0.000 1.156 172 F CA -1.888 56.151 58.000 0.065 0.000 0.950 172 F CB 0.682 39.730 39.000 0.080 0.000 1.388 172 F HN 0.112 nan 8.300 nan 0.000 0.485 173 G N 1.285 110.180 108.800 0.159 0.000 2.760 173 G HA2 0.143 4.718 3.960 1.024 0.000 0.246 173 G HA3 0.143 4.718 3.960 1.024 0.000 0.246 173 G C -1.520 173.545 174.900 0.277 0.000 1.359 173 G CA -0.557 44.597 45.100 0.090 0.000 0.861 173 G HN 0.827 nan 8.290 nan 0.000 0.541 174 K N -0.033 120.510 120.400 0.238 0.000 2.395 174 K HA 0.679 5.614 4.320 1.024 0.000 0.247 174 K C -0.345 176.306 176.600 0.085 0.000 0.973 174 K CA -0.992 55.370 56.287 0.126 0.000 0.828 174 K CB 2.264 34.797 32.500 0.054 0.000 1.272 174 K HN 0.834 nan 8.250 nan 0.000 0.439 175 N N 0.540 119.145 118.700 -0.158 0.000 2.287 175 N HA 0.111 5.466 4.740 1.024 0.000 0.289 175 N C -1.449 174.029 175.510 -0.053 0.000 1.066 175 N CA -0.380 52.561 53.050 -0.182 0.000 0.841 175 N CB 1.613 39.666 38.487 -0.722 0.000 1.599 175 N HN 0.317 nan 8.380 nan 0.000 0.476 176 Q N 1.721 121.578 119.800 0.096 0.000 2.327 176 Q HA 0.209 5.163 4.340 1.024 0.000 0.254 176 Q C 0.689 176.632 176.000 -0.094 0.000 0.952 176 Q CA -0.592 55.203 55.803 -0.012 0.000 0.884 176 Q CB 1.036 29.735 28.738 -0.066 0.000 1.224 176 Q HN 0.754 nan 8.270 nan 0.000 0.422 177 c N 1.331 119.866 118.600 -0.109 0.000 2.396 177 c HA -0.228 4.956 4.570 1.024 0.000 0.277 177 c C 2.535 176.536 174.090 -0.148 0.000 1.231 177 c CA 0.993 57.262 56.329 -0.100 0.000 1.775 177 c CB -0.906 41.565 42.510 -0.066 0.000 2.036 177 c HN 0.957 nan 8.230 nan 0.000 0.484 178 R N 0.042 120.358 120.500 -0.307 0.000 2.134 178 R HA -0.212 4.743 4.340 1.024 0.000 0.248 178 R C 1.466 177.542 176.300 -0.373 0.000 1.143 178 R CA 2.116 57.944 56.100 -0.454 0.000 0.957 178 R CB -0.397 29.398 30.300 -0.841 0.000 0.867 178 R HN 0.522 nan 8.270 nan 0.000 0.441 179 F N 0.069 120.056 119.950 0.061 0.000 2.811 179 F HA 0.120 5.224 4.527 0.962 0.000 0.301 179 F C 1.610 177.459 175.800 0.083 0.000 1.151 179 F CA 0.113 58.170 58.000 0.096 0.000 1.412 179 F CB 0.123 39.175 39.000 0.086 0.000 1.113 179 F HN 0.144 nan 8.300 nan 0.000 0.579 180 I N -4.950 115.694 120.570 0.124 0.000 4.240 180 I HA 0.100 4.885 4.170 1.024 0.000 0.331 180 I C 1.600 177.745 176.117 0.047 0.000 1.381 180 I CA 0.052 61.395 61.300 0.073 0.000 1.136 180 I CB -0.045 37.939 38.000 -0.027 0.000 1.137 180 I HN -0.184 nan 8.210 nan 0.000 0.411 181 M N 2.655 122.298 119.600 0.072 0.000 2.149 181 M HA -0.164 4.930 4.480 1.024 0.000 0.261 181 M C 1.969 178.361 176.300 0.154 0.000 1.064 181 M CA 1.998 57.375 55.300 0.129 0.000 1.102 181 M CB -1.168 31.516 32.600 0.141 0.000 1.369 181 M HN 0.570 nan 8.290 nan 0.000 0.408 182 D N 0.129 120.629 120.400 0.167 0.000 2.097 182 D HA -0.199 5.055 4.640 1.024 0.000 0.195 182 D C 1.918 178.378 176.300 0.267 0.000 0.989 182 D CA 1.310 55.440 54.000 0.216 0.000 0.827 182 D CB -0.714 40.217 40.800 0.219 0.000 0.966 182 D HN 0.371 nan 8.370 nan 0.000 0.456 183 R N 0.048 120.679 120.500 0.218 0.000 2.120 183 R HA 0.035 4.989 4.340 1.024 0.000 0.234 183 R C 2.615 178.834 176.300 -0.135 0.000 1.123 183 R CA 0.909 57.017 56.100 0.015 0.000 0.975 183 R CB -0.264 29.978 30.300 -0.095 0.000 0.866 183 R HN 0.310 nan 8.270 nan 0.000 0.446 184 L N -1.508 119.572 121.223 -0.239 0.000 2.270 184 L HA -0.020 4.934 4.340 1.024 0.000 0.210 184 L C 1.162 177.594 176.870 -0.729 0.000 1.104 184 L CA 0.963 55.456 54.840 -0.577 0.000 0.804 184 L CB 0.016 41.516 42.059 -0.933 0.000 0.937 184 L HN 0.167 nan 8.230 nan 0.000 0.450 185 Y N -2.295 118.025 120.300 0.034 0.000 2.550 185 Y HA 0.247 5.408 4.550 1.019 0.000 0.275 185 Y C 0.513 176.445 175.900 0.053 0.000 1.148 185 Y CA -0.807 57.312 58.100 0.031 0.000 1.200 185 Y CB 0.538 39.007 38.460 0.015 0.000 1.299 185 Y HN 0.039 nan 8.280 nan 0.000 0.509 186 N N 0.173 118.996 118.700 0.205 0.000 2.976 186 N HA 0.087 5.442 4.740 1.024 0.000 0.220 186 N C -2.044 173.573 175.510 0.179 0.000 1.428 186 N CA -0.256 52.890 53.050 0.161 0.000 0.748 186 N CB -0.126 38.433 38.487 0.119 0.000 1.484 186 N HN 0.008 nan 8.380 nan 0.000 0.578 187 F N 3.452 123.422 119.950 0.034 0.000 2.420 187 F HA 0.324 5.461 4.527 1.018 0.000 0.352 187 F C 1.101 176.920 175.800 0.031 0.000 1.108 187 F CA -0.007 58.013 58.000 0.033 0.000 1.162 187 F CB 0.794 39.811 39.000 0.028 0.000 1.118 187 F HN 0.534 nan 8.300 nan 0.000 0.510 188 S N 3.600 118.979 115.700 -0.535 0.000 3.491 188 S HA -0.358 4.726 4.470 1.024 0.000 0.371 188 S C 0.204 174.714 174.600 -0.151 0.000 0.980 188 S CA 1.214 59.176 58.200 -0.398 0.000 1.204 188 S CB -2.635 60.262 63.200 -0.505 0.000 0.915 188 S HN 1.142 nan 8.310 nan 0.000 0.482 189 N N -1.473 117.175 118.700 -0.087 0.000 2.741 189 N HA -0.213 5.142 4.740 1.024 0.000 0.250 189 N C 0.813 176.322 175.510 -0.002 0.000 1.115 189 N CA 1.485 54.514 53.050 -0.035 0.000 0.724 189 N CB -1.993 36.467 38.487 -0.045 0.000 1.090 189 N HN 1.070 nan 8.380 nan 0.000 0.558 190 T N -4.467 110.103 114.554 0.026 0.000 3.054 190 T HA 0.286 5.250 4.350 1.024 0.000 0.259 190 T C 1.669 176.402 174.700 0.055 0.000 1.092 190 T CA 0.729 62.858 62.100 0.049 0.000 1.121 190 T CB 0.264 69.184 68.868 0.086 0.000 0.912 190 T HN 0.803 nan 8.240 nan 0.000 0.489 191 G N 1.230 110.068 108.800 0.064 0.000 2.160 191 G HA2 -0.188 4.387 3.960 1.024 0.000 0.251 191 G HA3 -0.188 4.387 3.960 1.024 0.000 0.251 191 G C -0.180 174.769 174.900 0.082 0.000 1.008 191 G CA 0.430 45.571 45.100 0.068 0.000 0.724 191 G HN 0.648 nan 8.290 nan 0.000 0.514 192 L N 0.239 121.520 121.223 0.098 0.000 2.371 192 L HA 0.587 5.542 4.340 1.024 0.000 0.262 192 L C -1.990 174.939 176.870 0.097 0.000 1.006 192 L CA -2.687 52.205 54.840 0.088 0.000 0.818 192 L CB 2.580 44.684 42.059 0.075 0.000 1.354 192 L HN -0.125 nan 8.230 nan 0.000 0.415 193 P HA 0.002 nan 4.420 nan 0.000 0.272 193 P C -1.122 176.144 177.300 -0.057 0.000 1.240 193 P CA -0.283 62.799 63.100 -0.030 0.000 0.791 193 P CB 0.552 32.193 31.700 -0.099 0.000 0.978 194 D N 1.738 121.993 120.400 -0.241 0.000 2.401 194 D HA 0.017 5.272 4.640 1.024 0.000 0.254 194 D C -1.252 174.888 176.300 -0.267 0.000 1.192 194 D CA -1.862 51.812 54.000 -0.543 0.000 0.885 194 D CB 0.262 40.401 40.800 -1.103 0.000 1.147 194 D HN 0.169 nan 8.370 nan 0.000 0.478 195 P HA -0.074 nan 4.420 nan 0.000 0.230 195 P C 0.821 178.078 177.300 -0.071 0.000 1.158 195 P CA 0.774 63.831 63.100 -0.072 0.000 0.769 195 P CB -0.105 31.584 31.700 -0.018 0.000 0.807 196 T N -3.538 110.949 114.554 -0.111 0.000 3.144 196 T HA 0.164 5.128 4.350 1.024 0.000 0.249 196 T C 0.501 175.169 174.700 -0.053 0.000 1.089 196 T CA -0.362 61.705 62.100 -0.056 0.000 0.989 196 T CB -0.549 68.298 68.868 -0.035 0.000 0.992 196 T HN -0.106 nan 8.240 nan 0.000 0.540 197 L N 3.301 124.470 121.223 -0.089 0.000 2.264 197 L HA 0.410 5.364 4.340 1.024 0.000 0.289 197 L C 0.069 176.929 176.870 -0.016 0.000 1.044 197 L CA -0.902 53.906 54.840 -0.054 0.000 0.807 197 L CB 0.624 42.612 42.059 -0.117 0.000 1.192 197 L HN 0.194 nan 8.230 nan 0.000 0.425 198 N N 2.495 121.214 118.700 0.031 0.000 2.294 198 N HA -0.147 5.207 4.740 1.024 0.000 0.263 198 N C 0.908 176.441 175.510 0.038 0.000 1.281 198 N CA 0.965 54.037 53.050 0.037 0.000 0.846 198 N CB 1.009 39.526 38.487 0.049 0.000 1.061 198 N HN 0.882 nan 8.380 nan 0.000 0.478 199 T N -0.152 114.410 114.554 0.014 0.000 2.915 199 T HA -0.160 4.804 4.350 1.024 0.000 0.269 199 T C 1.907 176.618 174.700 0.017 0.000 1.071 199 T CA 1.735 63.836 62.100 0.002 0.000 1.132 199 T CB -0.521 68.345 68.868 -0.004 0.000 0.878 199 T HN 0.669 nan 8.240 nan 0.000 0.479 200 T N -0.949 113.626 114.554 0.036 0.000 2.812 200 T HA -0.123 4.841 4.350 1.024 0.000 0.264 200 T C 1.820 176.582 174.700 0.104 0.000 1.042 200 T CA 0.767 62.895 62.100 0.048 0.000 1.140 200 T CB -0.928 67.959 68.868 0.033 0.000 0.870 200 T HN 0.287 nan 8.240 nan 0.000 0.445 201 Y N 2.027 122.299 120.300 -0.047 0.000 2.224 201 Y HA 0.076 5.242 4.550 1.026 0.000 0.289 201 Y C 2.235 178.097 175.900 -0.062 0.000 1.146 201 Y CA 0.368 58.436 58.100 -0.053 0.000 1.182 201 Y CB -0.960 37.464 38.460 -0.060 0.000 0.983 201 Y HN 0.275 nan 8.280 nan 0.000 0.524 202 L N 0.511 121.711 121.223 -0.037 0.000 2.013 202 L HA -0.291 4.663 4.340 1.024 0.000 0.212 202 L C 2.188 178.982 176.870 -0.127 0.000 1.073 202 L CA 2.086 56.839 54.840 -0.145 0.000 0.753 202 L CB -0.874 41.120 42.059 -0.107 0.000 0.890 202 L HN 0.173 nan 8.230 nan 0.000 0.432 203 Q N -0.717 119.053 119.800 -0.051 0.000 2.061 203 Q HA -0.176 4.779 4.340 1.024 0.000 0.204 203 Q C 2.209 178.191 176.000 -0.030 0.000 0.984 203 Q CA 2.295 58.080 55.803 -0.029 0.000 0.846 203 Q CB -1.226 27.513 28.738 0.002 0.000 0.902 203 Q HN 0.577 nan 8.270 nan 0.000 0.421 204 T N 2.152 116.698 114.554 -0.013 0.000 2.652 204 T HA -0.108 4.857 4.350 1.024 0.000 0.267 204 T C 2.111 176.765 174.700 -0.078 0.000 1.039 204 T CA 1.144 63.243 62.100 -0.003 0.000 1.153 204 T CB -0.315 68.612 68.868 0.099 0.000 0.863 204 T HN 0.162 nan 8.240 nan 0.000 0.428 205 L N 0.180 121.280 121.223 -0.205 0.000 2.093 205 L HA -0.029 4.926 4.340 1.024 0.000 0.208 205 L C 2.872 179.653 176.870 -0.148 0.000 1.085 205 L CA 1.207 55.896 54.840 -0.252 0.000 0.755 205 L CB -0.469 41.330 42.059 -0.435 0.000 0.904 205 L HN 0.141 nan 8.230 nan 0.000 0.435 206 R N -0.043 120.382 120.500 -0.124 0.000 2.120 206 R HA -0.121 4.834 4.340 1.024 0.000 0.234 206 R C 2.353 178.680 176.300 0.046 0.000 1.123 206 R CA 1.207 57.299 56.100 -0.014 0.000 0.975 206 R CB -0.612 29.687 30.300 -0.001 0.000 0.866 206 R HN 0.444 nan 8.270 nan 0.000 0.446 207 G N 0.659 109.463 108.800 0.006 0.000 2.408 207 G HA2 -0.192 4.382 3.960 1.024 0.000 0.217 207 G HA3 -0.192 4.382 3.960 1.024 0.000 0.217 207 G C 1.363 176.267 174.900 0.007 0.000 1.150 207 G CA 0.336 45.444 45.100 0.013 0.000 0.776 207 G HN 0.152 nan 8.290 nan 0.000 0.542 208 L N -0.440 120.776 121.223 -0.011 0.000 2.270 208 L HA 0.153 5.107 4.340 1.024 0.000 0.210 208 L C 0.554 177.418 176.870 -0.008 0.000 1.104 208 L CA 0.158 54.989 54.840 -0.016 0.000 0.804 208 L CB 0.249 42.285 42.059 -0.037 0.000 0.937 208 L HN 0.139 nan 8.230 nan 0.000 0.450 209 c N 0.703 119.308 118.600 0.008 0.000 3.414 209 c HA 0.346 5.531 4.570 1.024 0.000 0.208 209 c C -2.175 171.997 174.090 0.137 0.000 1.422 209 c CA -1.536 54.818 56.329 0.041 0.000 1.437 209 c CB -0.274 42.245 42.510 0.014 0.000 1.850 209 c HN 0.087 nan 8.230 nan 0.000 0.481 210 P HA 0.108 nan 4.420 nan 0.000 0.272 210 P C -0.118 177.148 177.300 -0.056 0.000 1.230 210 P CA -0.224 62.917 63.100 0.069 0.000 0.788 210 P CB 0.765 32.469 31.700 0.007 0.000 0.949 211 L N 3.225 124.248 121.223 -0.333 0.000 2.540 211 L HA -0.046 4.909 4.340 1.024 0.000 0.276 211 L C 1.535 178.279 176.870 -0.211 0.000 1.212 211 L CA 1.185 55.743 54.840 -0.470 0.000 0.893 211 L CB -1.584 40.055 42.059 -0.700 0.000 1.138 211 L HN 0.889 nan 8.230 nan 0.000 0.491 212 N N 0.604 119.211 118.700 -0.154 0.000 2.878 212 N HA -0.160 5.195 4.740 1.024 0.000 0.247 212 N C 0.430 175.900 175.510 -0.066 0.000 1.021 212 N CA 0.547 53.540 53.050 -0.095 0.000 0.873 212 N CB -1.655 36.776 38.487 -0.093 0.000 1.128 212 N HN 0.758 nan 8.380 nan 0.000 0.571 213 G N 0.611 109.375 108.800 -0.059 0.000 2.525 213 G HA2 0.196 4.770 3.960 1.024 0.000 0.287 213 G HA3 0.196 4.770 3.960 1.024 0.000 0.287 213 G C -0.474 174.407 174.900 -0.032 0.000 1.350 213 G CA -0.298 44.780 45.100 -0.037 0.000 1.039 213 G HN 0.429 nan 8.290 nan 0.000 0.513 214 N N 0.170 118.854 118.700 -0.026 0.000 2.406 214 N HA 0.010 5.364 4.740 1.024 0.000 0.274 214 N C 1.496 176.983 175.510 -0.038 0.000 1.249 214 N CA -0.436 52.597 53.050 -0.027 0.000 0.951 214 N CB 0.115 38.590 38.487 -0.020 0.000 1.241 214 N HN 0.347 nan 8.380 nan 0.000 0.485 215 L N 2.193 123.385 121.223 -0.051 0.000 2.275 215 L HA -0.105 4.849 4.340 1.024 0.000 0.215 215 L C 1.722 178.528 176.870 -0.106 0.000 1.119 215 L CA 0.705 55.493 54.840 -0.086 0.000 0.790 215 L CB -0.133 41.865 42.059 -0.102 0.000 0.919 215 L HN 0.527 nan 8.230 nan 0.000 0.443 216 S N -0.299 115.361 115.700 -0.066 0.000 2.575 216 S HA 0.243 5.328 4.470 1.024 0.000 0.215 216 S C 1.021 175.602 174.600 -0.031 0.000 0.966 216 S CA -0.088 58.083 58.200 -0.048 0.000 0.911 216 S CB -0.012 63.177 63.200 -0.019 0.000 0.780 216 S HN 0.358 nan 8.310 nan 0.000 0.514 217 A N 1.597 124.396 122.820 -0.035 0.000 2.483 217 A HA 0.438 5.372 4.320 1.024 0.000 0.238 217 A C -0.040 177.527 177.584 -0.029 0.000 1.070 217 A CA 0.096 52.118 52.037 -0.025 0.000 0.770 217 A CB 0.023 19.009 19.000 -0.024 0.000 1.008 217 A HN 0.462 nan 8.150 nan 0.000 0.497 218 L N 2.219 123.431 121.223 -0.019 0.000 2.322 218 L HA 0.586 5.541 4.340 1.024 0.000 0.279 218 L C -0.503 176.347 176.870 -0.033 0.000 1.036 218 L CA -0.738 54.089 54.840 -0.021 0.000 0.807 218 L CB 1.647 43.705 42.059 -0.002 0.000 1.226 218 L HN 0.449 nan 8.230 nan 0.000 0.433 219 V N 0.469 120.345 119.914 -0.063 0.000 2.864 219 V HA 0.333 5.068 4.120 1.024 0.000 0.314 219 V C -0.653 175.393 176.094 -0.080 0.000 1.073 219 V CA -0.984 61.273 62.300 -0.071 0.000 0.956 219 V CB 2.323 34.078 31.823 -0.112 0.000 1.023 219 V HN 0.596 nan 8.190 nan 0.000 0.435 220 D N 1.498 121.889 120.400 -0.015 0.000 2.351 220 D HA 0.207 5.461 4.640 1.024 0.000 0.251 220 D C 0.581 176.911 176.300 0.049 0.000 1.137 220 D CA 0.103 54.130 54.000 0.046 0.000 0.879 220 D CB 1.237 42.091 40.800 0.090 0.000 1.181 220 D HN 0.420 nan 8.370 nan 0.000 0.448 221 F N 0.583 120.576 119.950 0.072 0.000 2.171 221 F HA -0.154 4.980 4.527 1.011 0.000 0.300 221 F C 1.368 177.243 175.800 0.126 0.000 1.090 221 F CA 0.973 59.023 58.000 0.083 0.000 1.293 221 F CB 0.233 39.270 39.000 0.061 0.000 1.013 221 F HN 0.200 nan 8.300 nan 0.000 0.486 222 D N 0.106 120.680 120.400 0.289 0.000 2.453 222 D HA 0.139 5.394 4.640 1.024 0.000 0.238 222 D C 0.916 177.271 176.300 0.092 0.000 1.088 222 D CA -0.247 53.856 54.000 0.172 0.000 0.854 222 D CB 0.832 41.719 40.800 0.145 0.000 1.076 222 D HN 0.233 nan 8.370 nan 0.000 0.533 223 L N 2.018 123.257 121.223 0.027 0.000 2.362 223 L HA 0.117 5.071 4.340 1.024 0.000 0.219 223 L C 1.693 178.543 176.870 -0.033 0.000 1.134 223 L CA 0.431 55.264 54.840 -0.011 0.000 0.807 223 L CB 0.103 42.078 42.059 -0.141 0.000 0.927 223 L HN 0.128 nan 8.230 nan 0.000 0.447 224 R N 0.922 121.396 120.500 -0.043 0.000 2.051 224 R HA 0.044 4.998 4.340 1.024 0.000 0.225 224 R C 0.535 176.836 176.300 0.001 0.000 1.155 224 R CA 1.569 57.648 56.100 -0.035 0.000 0.945 224 R CB -0.296 29.972 30.300 -0.054 0.000 0.840 224 R HN 0.528 nan 8.270 nan 0.000 0.432 225 T N -1.315 113.251 114.554 0.020 0.000 3.250 225 T HA 0.313 5.278 4.350 1.024 0.000 0.391 225 T C -2.459 172.290 174.700 0.082 0.000 1.502 225 T CA -1.892 60.234 62.100 0.044 0.000 1.320 225 T CB 1.560 70.450 68.868 0.038 0.000 1.102 225 T HN -0.125 nan 8.240 nan 0.000 0.610 226 P HA -0.105 nan 4.420 nan 0.000 0.218 226 P C 1.409 178.820 177.300 0.185 0.000 1.146 226 P CA 1.283 64.463 63.100 0.133 0.000 0.813 226 P CB 0.073 31.835 31.700 0.103 0.000 0.778 227 T N -6.141 108.521 114.554 0.181 0.000 3.058 227 T HA 0.290 5.255 4.350 1.024 0.000 0.278 227 T C 0.380 175.246 174.700 0.275 0.000 0.974 227 T CA -0.226 62.020 62.100 0.244 0.000 0.893 227 T CB -0.394 68.570 68.868 0.159 0.000 1.138 227 T HN -0.103 nan 8.240 nan 0.000 0.529 228 I N 1.912 122.590 120.570 0.180 0.000 2.359 228 I HA 0.435 5.220 4.170 1.024 0.000 0.294 228 I C -0.639 175.499 176.117 0.035 0.000 0.987 228 I CA -1.278 60.100 61.300 0.131 0.000 1.225 228 I CB 1.324 39.383 38.000 0.099 0.000 1.366 228 I HN 0.085 nan 8.210 nan 0.000 0.466 229 F N 7.574 127.419 119.950 -0.174 0.000 2.468 229 F HA 0.201 5.341 4.527 1.023 0.000 0.356 229 F C -0.027 175.762 175.800 -0.017 0.000 1.167 229 F CA -0.054 57.736 58.000 -0.350 0.000 1.135 229 F CB -0.266 38.381 39.000 -0.590 0.000 1.197 229 F HN 0.570 nan 8.300 nan 0.000 0.569 230 D N 2.441 122.785 120.400 -0.094 0.000 2.759 230 D HA 0.137 5.392 4.640 1.024 0.000 0.321 230 D C -0.217 176.140 176.300 0.095 0.000 1.267 230 D CA -0.787 53.327 54.000 0.190 0.000 0.933 230 D CB 0.152 41.021 40.800 0.114 0.000 1.431 230 D HN 0.235 nan 8.370 nan 0.000 0.504 231 N N -0.422 118.351 118.700 0.121 0.000 2.434 231 N HA -0.032 5.323 4.740 1.024 0.000 0.196 231 N C 0.460 175.958 175.510 -0.019 0.000 1.183 231 N CA 0.049 53.095 53.050 -0.006 0.000 0.849 231 N CB -0.056 38.461 38.487 0.049 0.000 0.992 231 N HN 0.381 nan 8.380 nan 0.000 0.460 232 K N -0.366 120.004 120.400 -0.051 0.000 2.283 232 K HA -0.139 4.795 4.320 1.024 0.000 0.202 232 K C 1.220 177.758 176.600 -0.103 0.000 1.048 232 K CA 0.621 56.871 56.287 -0.061 0.000 0.948 232 K CB -0.317 32.154 32.500 -0.048 0.000 0.742 232 K HN 0.188 nan 8.250 nan 0.000 0.458 233 Y N 0.761 120.876 120.300 -0.308 0.000 2.139 233 Y HA -0.359 4.803 4.550 1.020 0.000 0.282 233 Y C 1.588 177.210 175.900 -0.463 0.000 1.179 233 Y CA 1.756 59.600 58.100 -0.428 0.000 1.161 233 Y CB -0.338 37.703 38.460 -0.698 0.000 0.970 233 Y HN 0.049 nan 8.280 nan 0.000 0.511 234 Y N -1.599 118.560 120.300 -0.236 0.000 2.337 234 Y HA -0.113 5.053 4.550 1.026 0.000 0.293 234 Y C 2.487 178.196 175.900 -0.320 0.000 1.123 234 Y CA 1.196 59.118 58.100 -0.296 0.000 1.201 234 Y CB -0.753 37.618 38.460 -0.148 0.000 1.011 234 Y HN -0.048 nan 8.280 nan 0.000 0.545 235 V N 0.570 120.413 119.914 -0.119 0.000 2.343 235 V HA -0.312 4.422 4.120 1.024 0.000 0.247 235 V C 1.889 177.833 176.094 -0.250 0.000 1.051 235 V CA 1.990 64.191 62.300 -0.165 0.000 1.036 235 V CB -0.591 31.162 31.823 -0.116 0.000 0.654 235 V HN 0.460 nan 8.190 nan 0.000 0.451 236 N N 0.512 119.044 118.700 -0.280 0.000 2.069 236 N HA -0.129 5.226 4.740 1.024 0.000 0.191 236 N C 1.826 177.120 175.510 -0.360 0.000 1.031 236 N CA 1.420 54.285 53.050 -0.308 0.000 0.852 236 N CB -0.565 37.743 38.487 -0.298 0.000 1.018 236 N HN 0.393 nan 8.380 nan 0.000 0.423 237 L N 1.266 122.210 121.223 -0.465 0.000 2.043 237 L HA -0.169 4.786 4.340 1.024 0.000 0.212 237 L C 1.995 178.436 176.870 -0.715 0.000 1.075 237 L CA 1.374 55.924 54.840 -0.484 0.000 0.752 237 L CB -0.539 41.239 42.059 -0.468 0.000 0.891 237 L HN 0.242 nan 8.230 nan 0.000 0.432 238 E N 0.064 119.766 120.200 -0.829 0.000 2.268 238 E HA -0.181 4.783 4.350 1.024 0.000 0.195 238 E C 1.327 177.615 176.600 -0.521 0.000 0.995 238 E CA 0.779 56.533 56.400 -1.077 0.000 0.836 238 E CB 0.045 29.379 29.700 -0.609 0.000 0.763 238 E HN 0.570 nan 8.360 nan 0.000 0.491 239 E N 0.375 120.371 120.200 -0.340 0.000 2.444 239 E HA 0.032 4.996 4.350 1.024 0.000 0.191 239 E C -0.315 176.205 176.600 -0.134 0.000 1.041 239 E CA -0.099 56.187 56.400 -0.191 0.000 0.883 239 E CB 0.366 29.958 29.700 -0.180 0.000 1.024 239 E HN 0.145 nan 8.360 nan 0.000 0.470 240 Q N -0.082 119.640 119.800 -0.131 0.000 2.494 240 Q HA -0.229 4.726 4.340 1.024 0.000 0.272 240 Q C 0.057 176.045 176.000 -0.019 0.000 1.145 240 Q CA 0.732 56.510 55.803 -0.041 0.000 0.943 240 Q CB -1.223 27.519 28.738 0.006 0.000 1.338 240 Q HN 0.217 nan 8.270 nan 0.000 0.492 241 K N -0.291 120.055 120.400 -0.090 0.000 2.537 241 K HA 0.207 5.142 4.320 1.024 0.000 0.206 241 K C 0.720 177.323 176.600 0.006 0.000 1.041 241 K CA 0.284 56.541 56.287 -0.051 0.000 1.090 241 K CB 0.958 33.244 32.500 -0.357 0.000 0.833 241 K HN 0.269 nan 8.250 nan 0.000 0.493 242 G N 1.161 109.939 108.800 -0.038 0.000 2.321 242 G HA2 -0.039 4.536 3.960 1.024 0.000 0.237 242 G HA3 -0.039 4.536 3.960 1.024 0.000 0.237 242 G C 0.708 175.691 174.900 0.138 0.000 1.282 242 G CA -0.278 44.826 45.100 0.007 0.000 0.886 242 G HN 0.153 nan 8.290 nan 0.000 0.528 243 L N 3.304 124.641 121.223 0.189 0.000 2.049 243 L HA 0.268 5.222 4.340 1.024 0.000 0.203 243 L C 1.546 178.443 176.870 0.046 0.000 1.074 243 L CA 1.167 56.067 54.840 0.100 0.000 0.749 243 L CB -0.401 41.657 42.059 -0.002 0.000 0.907 243 L HN 0.671 nan 8.230 nan 0.000 0.439 244 I N -3.222 117.429 120.570 0.136 0.000 2.793 244 I HA 0.233 5.018 4.170 1.024 0.000 0.313 244 I C 1.247 177.469 176.117 0.175 0.000 0.998 244 I CA -0.577 60.815 61.300 0.153 0.000 1.140 244 I CB 1.097 39.221 38.000 0.206 0.000 1.327 244 I HN 0.308 nan 8.210 nan 0.000 0.491 245 Q N 2.478 122.392 119.800 0.190 0.000 2.112 245 Q HA -0.211 4.743 4.340 1.024 0.000 0.206 245 Q C 1.876 178.001 176.000 0.208 0.000 0.987 245 Q CA 3.069 58.994 55.803 0.203 0.000 0.858 245 Q CB -0.073 28.864 28.738 0.332 0.000 0.905 245 Q HN 0.955 nan 8.270 nan 0.000 0.420 246 S N 0.063 115.897 115.700 0.223 0.000 2.423 246 S HA -0.155 4.930 4.470 1.024 0.000 0.231 246 S C 1.266 175.999 174.600 0.221 0.000 1.014 246 S CA 1.125 59.454 58.200 0.215 0.000 0.965 246 S CB -0.230 63.088 63.200 0.196 0.000 0.785 246 S HN 0.400 nan 8.310 nan 0.000 0.495 247 D N 1.658 122.217 120.400 0.264 0.000 2.077 247 D HA -0.089 5.165 4.640 1.024 0.000 0.196 247 D C 2.135 178.520 176.300 0.142 0.000 0.986 247 D CA 1.489 55.651 54.000 0.271 0.000 0.829 247 D CB -0.594 40.398 40.800 0.319 0.000 0.983 247 D HN 0.422 nan 8.370 nan 0.000 0.453 248 Q N 0.932 120.802 119.800 0.117 0.000 2.224 248 Q HA -0.092 4.863 4.340 1.024 0.000 0.203 248 Q C 1.647 177.722 176.000 0.126 0.000 0.970 248 Q CA 1.111 56.967 55.803 0.088 0.000 0.865 248 Q CB -0.074 28.699 28.738 0.059 0.000 0.922 248 Q HN 0.328 nan 8.270 nan 0.000 0.445 249 E N -0.328 119.952 120.200 0.133 0.000 2.209 249 E HA -0.169 4.795 4.350 1.024 0.000 0.196 249 E C 1.726 178.396 176.600 0.116 0.000 0.993 249 E CA 0.987 57.462 56.400 0.125 0.000 0.819 249 E CB -0.153 29.631 29.700 0.141 0.000 0.745 249 E HN 0.416 nan 8.360 nan 0.000 0.477 250 L N -0.409 120.894 121.223 0.134 0.000 2.187 250 L HA -0.166 4.789 4.340 1.024 0.000 0.213 250 L C 2.185 179.152 176.870 0.162 0.000 1.100 250 L CA 0.931 55.851 54.840 0.133 0.000 0.765 250 L CB -0.240 41.920 42.059 0.168 0.000 0.904 250 L HN 0.135 nan 8.230 nan 0.000 0.437 251 F N -1.036 118.917 119.950 0.006 0.000 2.622 251 F HA 0.072 5.212 4.527 1.021 0.000 0.288 251 F C 2.126 177.920 175.800 -0.010 0.000 1.120 251 F CA 0.519 58.512 58.000 -0.013 0.000 1.423 251 F CB 0.398 39.379 39.000 -0.031 0.000 1.127 251 F HN -0.163 nan 8.300 nan 0.000 0.588 252 S N -1.270 114.463 115.700 0.055 0.000 2.526 252 S HA 0.116 5.201 4.470 1.024 0.000 0.220 252 S C 0.636 175.228 174.600 -0.012 0.000 1.017 252 S CA -0.043 58.151 58.200 -0.009 0.000 0.930 252 S CB -0.003 63.246 63.200 0.080 0.000 0.856 252 S HN 0.183 nan 8.310 nan 0.000 0.497 253 S N 2.742 118.449 115.700 0.012 0.000 2.568 253 S HA 0.133 5.218 4.470 1.024 0.000 0.282 253 S C -1.682 172.911 174.600 -0.012 0.000 1.338 253 S CA -1.149 57.063 58.200 0.021 0.000 1.045 253 S CB 0.658 63.881 63.200 0.038 0.000 0.873 253 S HN 0.010 nan 8.310 nan 0.000 0.516 254 P HA -0.091 nan 4.420 nan 0.000 0.219 254 P C 0.794 178.085 177.300 -0.015 0.000 1.146 254 P CA 0.983 64.077 63.100 -0.010 0.000 0.808 254 P CB -0.054 31.649 31.700 0.005 0.000 0.779 255 N N -0.639 118.059 118.700 -0.004 0.000 2.314 255 N HA 0.071 5.426 4.740 1.024 0.000 0.200 255 N C 0.693 176.194 175.510 -0.015 0.000 1.135 255 N CA -0.043 53.004 53.050 -0.006 0.000 0.835 255 N CB 0.054 38.546 38.487 0.008 0.000 0.989 255 N HN -0.041 nan 8.380 nan 0.000 0.478 256 A N -0.193 122.608 122.820 -0.032 0.000 2.327 256 A HA 0.110 5.044 4.320 1.024 0.000 0.228 256 A C 1.644 179.188 177.584 -0.066 0.000 1.275 256 A CA 0.026 52.036 52.037 -0.045 0.000 0.875 256 A CB -0.336 18.627 19.000 -0.062 0.000 0.925 256 A HN 0.184 nan 8.150 nan 0.000 0.493 257 T N 1.328 115.848 114.554 -0.057 0.000 2.759 257 T HA -0.158 4.806 4.350 1.024 0.000 0.269 257 T C 1.632 176.297 174.700 -0.058 0.000 1.042 257 T CA 1.801 63.863 62.100 -0.063 0.000 1.140 257 T CB -0.276 68.563 68.868 -0.048 0.000 0.864 257 T HN 0.866 nan 8.240 nan 0.000 0.455 258 D N 1.165 121.538 120.400 -0.044 0.000 2.289 258 D HA -0.060 5.194 4.640 1.024 0.000 0.207 258 D C 2.041 178.310 176.300 -0.051 0.000 0.966 258 D CA 1.320 55.295 54.000 -0.042 0.000 0.868 258 D CB -0.847 39.937 40.800 -0.026 0.000 0.943 258 D HN 0.539 nan 8.370 nan 0.000 0.514 259 T N -1.505 113.023 114.554 -0.044 0.000 3.044 259 T HA 0.170 5.134 4.350 1.024 0.000 0.255 259 T C 2.311 176.987 174.700 -0.039 0.000 1.073 259 T CA -0.096 61.982 62.100 -0.036 0.000 1.125 259 T CB -0.464 68.405 68.868 0.001 0.000 0.908 259 T HN 0.070 nan 8.240 nan 0.000 0.480 260 I N 2.639 123.177 120.570 -0.054 0.000 2.151 260 I HA -0.096 4.689 4.170 1.024 0.000 0.243 260 I C -0.376 175.716 176.117 -0.041 0.000 1.080 260 I CA 1.385 62.656 61.300 -0.048 0.000 1.339 260 I CB -0.878 37.008 38.000 -0.189 0.000 1.039 260 I HN 0.229 nan 8.210 nan 0.000 0.409 261 P HA -0.140 nan 4.420 nan 0.000 0.218 261 P C 1.933 179.104 177.300 -0.215 0.000 1.149 261 P CA 1.507 64.540 63.100 -0.111 0.000 0.817 261 P CB -0.031 31.611 31.700 -0.097 0.000 0.785 262 L N -0.878 120.171 121.223 -0.289 0.000 2.027 262 L HA -0.121 4.834 4.340 1.024 0.000 0.206 262 L C 2.705 179.092 176.870 -0.804 0.000 1.074 262 L CA 1.174 55.632 54.840 -0.637 0.000 0.745 262 L CB -1.231 40.531 42.059 -0.496 0.000 0.898 262 L HN -0.184 nan 8.230 nan 0.000 0.433 263 V N 0.053 119.768 119.914 -0.332 0.000 2.282 263 V HA -0.330 4.405 4.120 1.024 0.000 0.249 263 V C 2.667 178.664 176.094 -0.161 0.000 1.057 263 V CA 1.921 64.146 62.300 -0.125 0.000 1.032 263 V CB -0.651 31.280 31.823 0.181 0.000 0.645 263 V HN 0.427 nan 8.190 nan 0.000 0.447 264 R N 0.556 120.999 120.500 -0.095 0.000 2.075 264 R HA -0.130 4.824 4.340 1.024 0.000 0.232 264 R C 2.624 178.856 176.300 -0.112 0.000 1.126 264 R CA 1.653 57.717 56.100 -0.059 0.000 0.963 264 R CB -0.631 29.669 30.300 -0.001 0.000 0.858 264 R HN 0.714 nan 8.270 nan 0.000 0.435 265 S N 0.604 116.180 115.700 -0.207 0.000 2.382 265 S HA -0.127 4.958 4.470 1.024 0.000 0.228 265 S C 1.774 176.380 174.600 0.010 0.000 1.027 265 S CA 1.029 59.148 58.200 -0.135 0.000 0.991 265 S CB -0.346 62.725 63.200 -0.215 0.000 0.823 265 S HN 0.144 nan 8.310 nan 0.000 0.469 266 F N 2.332 122.132 119.950 -0.249 0.000 2.293 266 F HA 0.444 5.584 4.527 1.022 0.000 0.297 266 F C 2.849 178.469 175.800 -0.300 0.000 1.089 266 F CA -0.484 57.286 58.000 -0.384 0.000 1.377 266 F CB -1.465 36.924 39.000 -1.018 0.000 1.051 266 F HN 0.343 nan 8.300 nan 0.000 0.511 267 A N 0.282 123.076 122.820 -0.043 0.000 2.015 267 A HA -0.160 4.774 4.320 1.024 0.000 0.219 267 A C 1.996 179.576 177.584 -0.007 0.000 1.163 267 A CA 1.658 53.700 52.037 0.008 0.000 0.646 267 A CB -0.642 18.353 19.000 -0.008 0.000 0.806 267 A HN 0.283 nan 8.150 nan 0.000 0.448 268 N N -0.676 118.020 118.700 -0.007 0.000 2.416 268 N HA 0.028 5.383 4.740 1.024 0.000 0.177 268 N C 0.134 175.641 175.510 -0.005 0.000 1.036 268 N CA 1.023 54.067 53.050 -0.009 0.000 0.901 268 N CB 0.183 38.664 38.487 -0.011 0.000 0.976 268 N HN 0.327 nan 8.380 nan 0.000 0.444 269 S N -1.203 114.504 115.700 0.012 0.000 2.668 269 S HA 0.279 5.364 4.470 1.024 0.000 0.277 269 S C 0.686 175.270 174.600 -0.027 0.000 1.170 269 S CA -0.582 57.614 58.200 -0.008 0.000 0.994 269 S CB 0.842 64.047 63.200 0.009 0.000 1.051 269 S HN 0.023 nan 8.310 nan 0.000 0.484 270 T N 3.777 118.257 114.554 -0.123 0.000 2.720 270 T HA -0.174 4.790 4.350 1.024 0.000 0.268 270 T C 1.786 176.250 174.700 -0.393 0.000 1.037 270 T CA 1.983 63.885 62.100 -0.330 0.000 1.144 270 T CB -0.302 68.295 68.868 -0.452 0.000 0.864 270 T HN 0.777 nan 8.240 nan 0.000 0.444 271 Q N 0.177 119.850 119.800 -0.212 0.000 2.084 271 Q HA -0.137 4.817 4.340 1.024 0.000 0.202 271 Q C 2.209 178.188 176.000 -0.034 0.000 0.978 271 Q CA 1.620 57.357 55.803 -0.111 0.000 0.844 271 Q CB -0.213 28.495 28.738 -0.049 0.000 0.898 271 Q HN 0.451 nan 8.270 nan 0.000 0.426 272 T N 0.899 115.460 114.554 0.011 0.000 2.746 272 T HA -0.148 4.816 4.350 1.024 0.000 0.267 272 T C 1.287 176.011 174.700 0.041 0.000 1.039 272 T CA 1.273 63.424 62.100 0.085 0.000 1.142 272 T CB -0.451 68.517 68.868 0.167 0.000 0.866 272 T HN 0.365 nan 8.240 nan 0.000 0.444 273 F N 1.847 121.688 119.950 -0.182 0.000 2.075 273 F HA -0.031 5.110 4.527 1.023 0.000 0.297 273 F C 1.770 177.496 175.800 -0.122 0.000 1.113 273 F CA 0.750 58.469 58.000 -0.469 0.000 1.218 273 F CB -0.822 38.021 39.000 -0.262 0.000 0.984 273 F HN 0.048 nan 8.300 nan 0.000 0.472 274 F N 1.382 121.055 119.950 -0.460 0.000 2.095 274 F HA -0.214 4.927 4.527 1.023 0.000 0.298 274 F C 2.399 177.976 175.800 -0.372 0.000 1.104 274 F CA 1.379 59.077 58.000 -0.503 0.000 1.232 274 F CB -1.786 37.055 39.000 -0.265 0.000 0.987 274 F HN 0.075 nan 8.300 nan 0.000 0.475 275 N N 0.375 119.042 118.700 -0.055 0.000 2.104 275 N HA -0.159 5.196 4.740 1.024 0.000 0.190 275 N C 2.014 177.428 175.510 -0.160 0.000 1.024 275 N CA 1.569 54.557 53.050 -0.104 0.000 0.853 275 N CB -0.716 37.746 38.487 -0.042 0.000 1.008 275 N HN 0.257 nan 8.380 nan 0.000 0.424 276 A N 0.062 122.780 122.820 -0.169 0.000 1.968 276 A HA -0.038 4.896 4.320 1.024 0.000 0.217 276 A C 2.072 179.548 177.584 -0.181 0.000 1.169 276 A CA 0.552 52.502 52.037 -0.144 0.000 0.638 276 A CB -0.762 18.132 19.000 -0.177 0.000 0.812 276 A HN 0.248 nan 8.150 nan 0.000 0.446 277 F N 0.661 120.352 119.950 -0.432 0.000 2.134 277 F HA -0.148 4.992 4.527 1.021 0.000 0.299 277 F C 2.244 177.761 175.800 -0.471 0.000 1.097 277 F CA 1.886 59.640 58.000 -0.410 0.000 1.264 277 F CB -0.223 38.401 39.000 -0.626 0.000 1.001 277 F HN 0.034 nan 8.300 nan 0.000 0.479 278 V N 0.238 119.798 119.914 -0.591 0.000 2.295 278 V HA -0.305 4.430 4.120 1.024 0.000 0.246 278 V C 2.373 178.106 176.094 -0.601 0.000 1.049 278 V CA 2.265 63.975 62.300 -0.983 0.000 1.024 278 V CB -0.728 30.479 31.823 -1.027 0.000 0.648 278 V HN 0.396 nan 8.190 nan 0.000 0.447 279 E N 0.111 120.095 120.200 -0.360 0.000 2.085 279 E HA -0.235 4.730 4.350 1.024 0.000 0.194 279 E C 2.210 178.711 176.600 -0.165 0.000 0.994 279 E CA 1.472 57.751 56.400 -0.202 0.000 0.801 279 E CB -0.224 29.407 29.700 -0.114 0.000 0.743 279 E HN 0.572 nan 8.360 nan 0.000 0.453 280 A N 0.638 123.345 122.820 -0.188 0.000 1.929 280 A HA -0.127 4.807 4.320 1.024 0.000 0.216 280 A C 2.145 179.628 177.584 -0.170 0.000 1.176 280 A CA 1.091 53.055 52.037 -0.122 0.000 0.628 280 A CB -0.317 18.641 19.000 -0.069 0.000 0.816 280 A HN 0.257 nan 8.150 nan 0.000 0.444 281 M N 0.142 119.530 119.600 -0.353 0.000 2.108 281 M HA -0.161 4.934 4.480 1.024 0.000 0.261 281 M C 1.305 177.603 176.300 -0.003 0.000 1.066 281 M CA 1.629 56.788 55.300 -0.236 0.000 1.107 281 M CB -1.297 31.097 32.600 -0.344 0.000 1.356 281 M HN 0.342 nan 8.290 nan 0.000 0.406 282 D N -0.646 119.744 120.400 -0.018 0.000 2.183 282 D HA -0.060 5.195 4.640 1.024 0.000 0.203 282 D C 2.173 178.493 176.300 0.034 0.000 0.969 282 D CA 0.863 54.903 54.000 0.066 0.000 0.842 282 D CB -0.171 40.665 40.800 0.059 0.000 0.957 282 D HN 0.318 nan 8.370 nan 0.000 0.484 283 R N 0.023 120.523 120.500 0.000 0.000 2.075 283 R HA -0.013 4.941 4.340 1.024 0.000 0.232 283 R C 2.334 178.642 176.300 0.014 0.000 1.126 283 R CA 0.912 57.016 56.100 0.006 0.000 0.963 283 R CB -0.246 30.058 30.300 0.007 0.000 0.858 283 R HN 0.184 nan 8.270 nan 0.000 0.435 284 M N -0.026 119.589 119.600 0.026 0.000 2.117 284 M HA -0.079 5.016 4.480 1.024 0.000 0.262 284 M C 1.923 178.241 176.300 0.029 0.000 1.065 284 M CA 2.092 57.413 55.300 0.036 0.000 1.114 284 M CB -0.210 32.431 32.600 0.069 0.000 1.361 284 M HN 0.268 nan 8.290 nan 0.000 0.408 285 G N 0.113 108.965 108.800 0.086 0.000 2.559 285 G HA2 -0.181 4.393 3.960 1.024 0.000 0.216 285 G HA3 -0.181 4.393 3.960 1.024 0.000 0.216 285 G C 1.096 176.032 174.900 0.060 0.000 1.126 285 G CA 0.530 45.707 45.100 0.129 0.000 0.778 285 G HN 0.490 nan 8.290 nan 0.000 0.543 286 N N 0.204 118.919 118.700 0.025 0.000 2.268 286 N HA 0.156 5.510 4.740 1.024 0.000 0.204 286 N C 0.141 175.635 175.510 -0.028 0.000 1.124 286 N CA -0.135 52.913 53.050 -0.002 0.000 0.838 286 N CB 0.420 38.906 38.487 -0.003 0.000 0.994 286 N HN 0.256 nan 8.380 nan 0.000 0.489 287 I N 1.872 122.417 120.570 -0.042 0.000 2.517 287 I HA -0.073 4.712 4.170 1.024 0.000 0.285 287 I C 0.710 176.781 176.117 -0.077 0.000 1.106 287 I CA -0.020 61.232 61.300 -0.080 0.000 1.402 287 I CB 0.285 38.209 38.000 -0.127 0.000 1.399 287 I HN 0.159 nan 8.210 nan 0.000 0.535 288 T N 4.417 118.923 114.554 -0.080 0.000 3.318 288 T HA -0.124 4.840 4.350 1.024 0.000 0.413 288 T C -1.957 172.704 174.700 -0.064 0.000 0.771 288 T CA -0.759 61.294 62.100 -0.078 0.000 2.056 288 T CB -1.911 66.895 68.868 -0.104 0.000 1.684 288 T HN 0.452 nan 8.240 nan 0.000 0.610 289 P HA 0.439 nan 4.420 nan 0.000 0.275 289 P C 0.431 177.707 177.300 -0.040 0.000 1.228 289 P CA -0.775 62.299 63.100 -0.042 0.000 0.786 289 P CB 0.831 32.502 31.700 -0.048 0.000 0.927 290 L N 2.452 123.657 121.223 -0.031 0.000 2.305 290 L HA 0.417 5.372 4.340 1.024 0.000 0.281 290 L C 1.202 178.050 176.870 -0.037 0.000 1.085 290 L CA 0.064 54.891 54.840 -0.023 0.000 0.813 290 L CB 0.796 42.852 42.059 -0.005 0.000 1.157 290 L HN 0.547 nan 8.230 nan 0.000 0.436 291 T N -0.948 113.586 114.554 -0.033 0.000 2.812 291 T HA 0.786 5.751 4.350 1.024 0.000 0.294 291 T C 0.381 175.074 174.700 -0.011 0.000 1.159 291 T CA -0.079 61.993 62.100 -0.047 0.000 1.008 291 T CB 1.905 70.737 68.868 -0.059 0.000 1.289 291 T HN 0.900 nan 8.240 nan 0.000 0.514 292 G N 1.326 110.130 108.800 0.007 0.000 2.595 292 G HA2 -0.323 4.252 3.960 1.024 0.000 0.297 292 G HA3 -0.323 4.252 3.960 1.024 0.000 0.297 292 G C 0.922 175.849 174.900 0.044 0.000 1.181 292 G CA 1.534 46.657 45.100 0.037 0.000 0.963 292 G HN 2.107 nan 8.290 nan 0.000 0.541 293 T N -0.840 113.733 114.554 0.032 0.000 3.092 293 T HA 0.490 5.455 4.350 1.024 0.000 0.258 293 T C 0.776 175.491 174.700 0.025 0.000 1.031 293 T CA 0.979 63.098 62.100 0.032 0.000 0.925 293 T CB 0.297 69.181 68.868 0.027 0.000 1.036 293 T HN 0.726 nan 8.240 nan 0.000 0.544 294 Q N 1.475 121.286 119.800 0.018 0.000 2.332 294 Q HA 0.506 5.461 4.340 1.024 0.000 0.263 294 Q C 1.106 177.117 176.000 0.019 0.000 0.979 294 Q CA 0.446 56.258 55.803 0.015 0.000 0.885 294 Q CB 0.733 29.475 28.738 0.007 0.000 1.218 294 Q HN 0.598 nan 8.270 nan 0.000 0.405 295 G N 1.749 110.562 108.800 0.022 0.000 2.697 295 G HA2 -0.284 4.291 3.960 1.024 0.000 0.240 295 G HA3 -0.284 4.291 3.960 1.024 0.000 0.240 295 G C -0.773 174.146 174.900 0.031 0.000 1.346 295 G CA -0.524 44.592 45.100 0.026 0.000 0.887 295 G HN 0.594 nan 8.290 nan 0.000 0.569 296 Q N -1.348 118.473 119.800 0.035 0.000 2.445 296 Q HA 0.679 5.633 4.340 1.024 0.000 0.281 296 Q C -0.462 175.569 176.000 0.052 0.000 1.101 296 Q CA -0.993 54.835 55.803 0.042 0.000 0.833 296 Q CB 2.325 31.086 28.738 0.037 0.000 1.416 296 Q HN 0.527 nan 8.270 nan 0.000 0.451 297 I N 1.594 122.199 120.570 0.059 0.000 2.307 297 I HA 0.274 5.059 4.170 1.024 0.000 0.287 297 I C 0.102 176.248 176.117 0.049 0.000 1.054 297 I CA -0.277 61.062 61.300 0.066 0.000 1.218 297 I CB 0.545 38.597 38.000 0.087 0.000 1.398 297 I HN 0.273 nan 8.210 nan 0.000 0.475 298 R N 4.876 125.402 120.500 0.044 0.000 2.537 298 R HA 0.213 5.167 4.340 1.024 0.000 0.280 298 R C 0.816 177.134 176.300 0.029 0.000 1.058 298 R CA -0.033 56.089 56.100 0.036 0.000 1.057 298 R CB 0.790 31.113 30.300 0.037 0.000 0.973 298 R HN 0.690 nan 8.270 nan 0.000 0.438 299 L N 1.962 123.199 121.223 0.024 0.000 2.202 299 L HA 0.042 4.997 4.340 1.024 0.000 0.205 299 L C 0.787 177.666 176.870 0.015 0.000 1.083 299 L CA 0.472 55.322 54.840 0.017 0.000 0.790 299 L CB -0.183 41.885 42.059 0.015 0.000 0.942 299 L HN 0.540 nan 8.230 nan 0.000 0.452 300 N N -0.894 117.817 118.700 0.018 0.000 2.443 300 N HA 0.120 5.474 4.740 1.024 0.000 0.269 300 N C 0.381 175.905 175.510 0.025 0.000 0.985 300 N CA -0.473 52.588 53.050 0.018 0.000 0.921 300 N CB 1.518 40.013 38.487 0.012 0.000 1.195 300 N HN -0.032 nan 8.380 nan 0.000 0.492 301 c N 2.572 121.191 118.600 0.030 0.000 2.422 301 c HA 0.034 5.218 4.570 1.024 0.000 0.286 301 c C 2.046 176.158 174.090 0.037 0.000 1.412 301 c CA 0.422 56.776 56.329 0.041 0.000 1.786 301 c CB -0.950 41.594 42.510 0.057 0.000 1.835 301 c HN 0.700 nan 8.230 nan 0.000 0.533 302 R N 0.334 120.847 120.500 0.022 0.000 2.276 302 R HA 0.114 5.069 4.340 1.024 0.000 0.196 302 R C 0.411 176.722 176.300 0.018 0.000 0.961 302 R CA 0.541 56.644 56.100 0.005 0.000 1.024 302 R CB 0.096 30.386 30.300 -0.016 0.000 0.940 302 R HN 0.542 nan 8.270 nan 0.000 0.480 303 V N -3.084 116.846 119.914 0.028 0.000 2.841 303 V HA 0.438 5.173 4.120 1.024 0.000 0.310 303 V C 0.087 176.210 176.094 0.048 0.000 1.090 303 V CA -1.318 61.004 62.300 0.036 0.000 0.930 303 V CB 2.087 33.917 31.823 0.011 0.000 1.014 303 V HN -0.282 nan 8.190 nan 0.000 0.425 304 V N 3.651 123.607 119.914 0.070 0.000 2.872 304 V HA 0.159 4.894 4.120 1.024 0.000 0.307 304 V C 0.991 177.108 176.094 0.038 0.000 1.072 304 V CA 0.020 62.356 62.300 0.060 0.000 1.148 304 V CB 0.184 32.056 31.823 0.082 0.000 0.954 304 V HN 1.035 nan 8.190 nan 0.000 0.490 305 N N 0.000 118.719 118.700 0.032 0.000 1.763 305 N HA 0.000 5.354 4.740 1.024 0.000 0.220 305 N CA 0.000 53.065 53.050 0.024 0.000 0.885 305 N CB 0.000 38.502 38.487 0.025 0.000 1.341 305 N HN 0.000 nan 8.380 nan 0.000 0.667