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 1h5k_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 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 L N 1.381 122.577 121.223 -0.044 0.000 2.426 2 L HA 0.554 5.529 4.340 1.058 0.000 0.271 2 L C 0.707 177.563 176.870 -0.022 0.000 1.169 2 L CA 0.224 55.022 54.840 -0.071 0.000 0.836 2 L CB 0.819 42.836 42.059 -0.070 0.000 1.112 2 L HN 0.622 nan 8.230 nan 0.000 0.465 3 T N 2.040 116.588 114.554 -0.010 0.000 2.952 3 T HA 0.391 5.375 4.350 1.058 0.000 0.305 3 T C -2.239 172.487 174.700 0.043 0.000 1.064 3 T CA -1.601 60.519 62.100 0.033 0.000 1.008 3 T CB 2.064 70.969 68.868 0.062 0.000 1.078 3 T HN 0.232 nan 8.240 nan 0.000 0.459 4 P HA -0.009 nan 4.420 nan 0.000 0.222 4 P C 1.213 178.545 177.300 0.053 0.000 1.147 4 P CA 1.020 64.147 63.100 0.044 0.000 0.790 4 P CB 0.032 31.759 31.700 0.045 0.000 0.780 5 T N -5.705 108.878 114.554 0.049 0.000 3.144 5 T HA 0.063 5.047 4.350 1.058 0.000 0.249 5 T C 1.393 176.097 174.700 0.007 0.000 1.089 5 T CA -0.324 61.795 62.100 0.031 0.000 0.989 5 T CB -1.269 67.605 68.868 0.009 0.000 0.992 5 T HN -0.116 nan 8.240 nan 0.000 0.540 6 F N 2.213 122.061 119.950 -0.171 0.000 2.111 6 F HA -0.183 4.980 4.527 1.059 0.000 0.300 6 F C 1.012 176.569 175.800 -0.406 0.000 1.088 6 F CA 1.417 59.207 58.000 -0.350 0.000 1.243 6 F CB -0.247 38.408 39.000 -0.574 0.000 0.996 6 F HN 0.274 nan 8.300 nan 0.000 0.483 7 Y N -0.676 119.656 120.300 0.054 0.000 2.555 7 Y HA 0.149 5.333 4.550 1.057 0.000 0.259 7 Y C 1.512 177.385 175.900 -0.046 0.000 1.179 7 Y CA -0.540 57.544 58.100 -0.028 0.000 1.230 7 Y CB -0.716 37.780 38.460 0.061 0.000 1.146 7 Y HN -0.038 nan 8.280 nan 0.000 0.526 8 D N -0.014 120.416 120.400 0.049 0.000 2.309 8 D HA -0.142 5.132 4.640 1.058 0.000 0.212 8 D C 1.314 177.616 176.300 0.004 0.000 0.968 8 D CA 1.134 55.150 54.000 0.027 0.000 0.882 8 D CB 0.171 40.973 40.800 0.004 0.000 0.918 8 D HN 0.361 nan 8.370 nan 0.000 0.503 9 N N -0.902 117.785 118.700 -0.022 0.000 2.545 9 N HA -0.034 5.340 4.740 1.058 0.000 0.190 9 N C 1.719 177.221 175.510 -0.013 0.000 1.043 9 N CA 0.672 53.706 53.050 -0.028 0.000 0.879 9 N CB 0.119 38.572 38.487 -0.058 0.000 1.210 9 N HN 0.099 nan 8.380 nan 0.000 0.437 10 S N -1.044 114.654 115.700 -0.003 0.000 2.436 10 S HA 0.066 5.171 4.470 1.058 0.000 0.228 10 S C 1.157 175.786 174.600 0.049 0.000 1.014 10 S CA 0.038 58.255 58.200 0.027 0.000 0.950 10 S CB -0.010 63.217 63.200 0.046 0.000 0.784 10 S HN 0.287 nan 8.310 nan 0.000 0.504 11 c N 2.716 121.361 118.600 0.075 0.000 3.079 11 c HA 0.421 5.625 4.570 1.058 0.000 0.246 11 c C -1.992 172.117 174.090 0.033 0.000 1.025 11 c CA -1.112 55.229 56.329 0.020 0.000 1.081 11 c CB 0.845 43.315 42.510 -0.068 0.000 1.757 11 c HN 0.333 nan 8.230 nan 0.000 0.646 12 P HA -0.120 nan 4.420 nan 0.000 0.221 12 P C 0.684 177.986 177.300 0.004 0.000 1.145 12 P CA 1.582 64.696 63.100 0.024 0.000 0.795 12 P CB 0.013 31.720 31.700 0.011 0.000 0.775 13 N N -0.578 118.114 118.700 -0.014 0.000 2.336 13 N HA 0.005 5.379 4.740 1.058 0.000 0.189 13 N C 1.691 177.175 175.510 -0.044 0.000 1.113 13 N CA -0.320 52.714 53.050 -0.026 0.000 0.858 13 N CB 0.045 38.516 38.487 -0.026 0.000 0.970 13 N HN -0.060 nan 8.380 nan 0.000 0.471 14 V N 0.546 120.425 119.914 -0.059 0.000 2.282 14 V HA -0.295 4.460 4.120 1.058 0.000 0.249 14 V C 2.353 178.398 176.094 -0.081 0.000 1.057 14 V CA 2.064 64.305 62.300 -0.097 0.000 1.032 14 V CB -0.377 31.341 31.823 -0.174 0.000 0.645 14 V HN 0.282 nan 8.190 nan 0.000 0.447 15 S N -0.092 115.571 115.700 -0.062 0.000 2.382 15 S HA -0.198 4.907 4.470 1.058 0.000 0.228 15 S C 1.822 176.380 174.600 -0.070 0.000 1.027 15 S CA 1.847 60.002 58.200 -0.074 0.000 0.991 15 S CB -0.583 62.575 63.200 -0.071 0.000 0.823 15 S HN 0.788 nan 8.310 nan 0.000 0.469 16 N N 1.188 119.856 118.700 -0.054 0.000 2.188 16 N HA 0.030 5.404 4.740 1.058 0.000 0.184 16 N C 1.769 177.251 175.510 -0.046 0.000 1.018 16 N CA 1.273 54.296 53.050 -0.046 0.000 0.858 16 N CB -0.364 38.102 38.487 -0.034 0.000 0.989 16 N HN 0.476 nan 8.380 nan 0.000 0.426 17 I N 0.580 121.120 120.570 -0.050 0.000 2.315 17 I HA -0.180 4.625 4.170 1.058 0.000 0.248 17 I C 2.131 178.218 176.117 -0.051 0.000 1.117 17 I CA 0.648 61.919 61.300 -0.047 0.000 1.404 17 I CB -0.187 37.782 38.000 -0.052 0.000 1.071 17 I HN -0.115 nan 8.210 nan 0.000 0.419 18 V N 0.991 120.867 119.914 -0.063 0.000 2.295 18 V HA -0.287 4.467 4.120 1.058 0.000 0.246 18 V C 2.665 178.722 176.094 -0.062 0.000 1.049 18 V CA 2.029 64.288 62.300 -0.067 0.000 1.024 18 V CB -0.761 31.010 31.823 -0.087 0.000 0.648 18 V HN 0.424 nan 8.190 nan 0.000 0.447 19 R N 0.124 120.585 120.500 -0.064 0.000 2.080 19 R HA -0.218 4.756 4.340 1.058 0.000 0.236 19 R C 2.068 178.344 176.300 -0.040 0.000 1.137 19 R CA 2.319 58.385 56.100 -0.057 0.000 0.943 19 R CB -0.480 29.786 30.300 -0.057 0.000 0.846 19 R HN 0.481 nan 8.270 nan 0.000 0.431 20 D N -0.370 120.009 120.400 -0.036 0.000 2.133 20 D HA -0.142 5.133 4.640 1.058 0.000 0.195 20 D C 1.791 178.077 176.300 -0.024 0.000 0.997 20 D CA 1.938 55.923 54.000 -0.026 0.000 0.840 20 D CB -0.451 40.334 40.800 -0.025 0.000 0.947 20 D HN 0.311 nan 8.370 nan 0.000 0.452 21 T N 0.746 115.282 114.554 -0.028 0.000 2.708 21 T HA -0.078 4.907 4.350 1.058 0.000 0.266 21 T C 2.198 176.884 174.700 -0.024 0.000 1.037 21 T CA 0.680 62.765 62.100 -0.025 0.000 1.146 21 T CB -0.202 68.649 68.868 -0.029 0.000 0.865 21 T HN 0.184 nan 8.240 nan 0.000 0.435 22 I N 0.871 121.423 120.570 -0.029 0.000 2.315 22 I HA -0.131 4.674 4.170 1.058 0.000 0.248 22 I C 2.455 178.563 176.117 -0.016 0.000 1.117 22 I CA 0.776 62.060 61.300 -0.026 0.000 1.404 22 I CB -0.536 37.445 38.000 -0.032 0.000 1.071 22 I HN 0.089 nan 8.210 nan 0.000 0.419 23 V N 1.414 121.319 119.914 -0.015 0.000 2.295 23 V HA -0.279 4.475 4.120 1.058 0.000 0.246 23 V C 2.219 178.310 176.094 -0.004 0.000 1.049 23 V CA 1.956 64.252 62.300 -0.007 0.000 1.024 23 V CB -0.854 30.964 31.823 -0.008 0.000 0.648 23 V HN 0.472 nan 8.190 nan 0.000 0.447 24 N N 0.107 118.802 118.700 -0.008 0.000 2.084 24 N HA -0.196 5.179 4.740 1.058 0.000 0.190 24 N C 1.960 177.467 175.510 -0.005 0.000 1.030 24 N CA 1.592 54.639 53.050 -0.005 0.000 0.849 24 N CB -0.282 38.201 38.487 -0.007 0.000 1.012 24 N HN 0.518 nan 8.380 nan 0.000 0.423 25 E N 1.353 121.548 120.200 -0.008 0.000 2.106 25 E HA 0.002 4.986 4.350 1.058 0.000 0.192 25 E C 2.043 178.639 176.600 -0.007 0.000 0.984 25 E CA 0.529 56.924 56.400 -0.009 0.000 0.806 25 E CB -0.357 29.333 29.700 -0.016 0.000 0.750 25 E HN 0.297 nan 8.360 nan 0.000 0.458 26 L N 0.049 121.270 121.223 -0.004 0.000 2.187 26 L HA -0.152 4.823 4.340 1.058 0.000 0.213 26 L C 2.499 179.374 176.870 0.007 0.000 1.100 26 L CA 1.045 55.887 54.840 0.003 0.000 0.765 26 L CB -0.239 41.826 42.059 0.011 0.000 0.904 26 L HN 0.117 nan 8.230 nan 0.000 0.437 27 R N -0.523 119.980 120.500 0.006 0.000 2.075 27 R HA -0.121 4.853 4.340 1.058 0.000 0.232 27 R C 2.451 178.755 176.300 0.007 0.000 1.126 27 R CA 1.768 57.872 56.100 0.008 0.000 0.963 27 R CB -0.275 30.029 30.300 0.006 0.000 0.858 27 R HN 0.466 nan 8.270 nan 0.000 0.435 28 S N -0.657 115.045 115.700 0.004 0.000 2.492 28 S HA -0.021 5.083 4.470 1.058 0.000 0.218 28 S C 0.296 174.897 174.600 0.002 0.000 1.016 28 S CA 0.027 58.229 58.200 0.004 0.000 0.916 28 S CB 0.450 63.651 63.200 0.003 0.000 0.791 28 S HN 0.094 nan 8.310 nan 0.000 0.513 29 D N 1.890 122.289 120.400 -0.001 0.000 2.346 29 D HA 0.352 5.626 4.640 1.058 0.000 0.255 29 D C -2.242 174.053 176.300 -0.008 0.000 1.276 29 D CA -2.130 51.866 54.000 -0.006 0.000 0.941 29 D CB 1.841 42.633 40.800 -0.013 0.000 1.199 29 D HN -0.027 nan 8.370 nan 0.000 0.537 30 P HA -0.087 nan 4.420 nan 0.000 0.234 30 P C 1.045 178.338 177.300 -0.011 0.000 1.167 30 P CA 0.337 63.441 63.100 0.008 0.000 0.763 30 P CB 0.385 32.098 31.700 0.021 0.000 0.835 31 R N -0.519 119.960 120.500 -0.035 0.000 2.290 31 R HA 0.091 5.066 4.340 1.058 0.000 0.197 31 R C 2.023 178.250 176.300 -0.123 0.000 0.913 31 R CA -0.138 55.914 56.100 -0.080 0.000 1.040 31 R CB -0.469 29.799 30.300 -0.054 0.000 0.992 31 R HN -0.041 nan 8.270 nan 0.000 0.500 32 I N 1.395 121.915 120.570 -0.084 0.000 2.335 32 I HA -0.219 4.586 4.170 1.058 0.000 0.251 32 I C 1.975 178.026 176.117 -0.110 0.000 1.129 32 I CA 1.485 62.730 61.300 -0.090 0.000 1.402 32 I CB -0.218 37.748 38.000 -0.057 0.000 1.069 32 I HN 0.242 nan 8.210 nan 0.000 0.424 33 A N 0.270 123.030 122.820 -0.100 0.000 1.877 33 A HA -0.104 4.850 4.320 1.058 0.000 0.216 33 A C 2.520 179.981 177.584 -0.205 0.000 1.186 33 A CA 1.905 53.905 52.037 -0.062 0.000 0.620 33 A CB -1.328 17.718 19.000 0.076 0.000 0.822 33 A HN 0.508 nan 8.150 nan 0.000 0.443 34 A N -0.459 122.013 122.820 -0.580 0.000 1.877 34 A HA -0.083 4.871 4.320 1.058 0.000 0.216 34 A C 2.445 179.825 177.584 -0.340 0.000 1.186 34 A CA 2.141 53.632 52.037 -0.910 0.000 0.620 34 A CB -0.975 17.390 19.000 -1.059 0.000 0.822 34 A HN 0.469 nan 8.150 nan 0.000 0.443 35 S N -0.116 115.439 115.700 -0.242 0.000 2.370 35 S HA -0.132 4.973 4.470 1.058 0.000 0.226 35 S C 1.790 176.302 174.600 -0.147 0.000 1.033 35 S CA 1.560 59.658 58.200 -0.170 0.000 1.011 35 S CB -0.496 62.608 63.200 -0.159 0.000 0.852 35 S HN 0.539 nan 8.310 nan 0.000 0.457 36 I N 0.880 121.380 120.570 -0.117 0.000 2.252 36 I HA -0.142 4.662 4.170 1.058 0.000 0.245 36 I C 2.295 178.415 176.117 0.006 0.000 1.102 36 I CA 0.694 61.951 61.300 -0.073 0.000 1.385 36 I CB -0.290 37.674 38.000 -0.060 0.000 1.064 36 I HN 0.241 nan 8.210 nan 0.000 0.414 37 L N 1.063 122.317 121.223 0.051 0.000 2.046 37 L HA -0.204 4.771 4.340 1.058 0.000 0.208 37 L C 2.582 179.560 176.870 0.180 0.000 1.077 37 L CA 1.814 56.756 54.840 0.170 0.000 0.747 37 L CB -0.690 41.544 42.059 0.293 0.000 0.896 37 L HN 0.089 nan 8.230 nan 0.000 0.432 38 R N -0.726 119.819 120.500 0.075 0.000 2.115 38 R HA -0.107 4.868 4.340 1.058 0.000 0.230 38 R C 2.265 178.542 176.300 -0.038 0.000 1.111 38 R CA 1.482 57.602 56.100 0.034 0.000 0.976 38 R CB -0.270 29.974 30.300 -0.094 0.000 0.870 38 R HN 0.465 nan 8.270 nan 0.000 0.445 39 L N -0.588 120.611 121.223 -0.040 0.000 2.083 39 L HA -0.210 4.764 4.340 1.058 0.000 0.209 39 L C 2.526 179.463 176.870 0.112 0.000 1.083 39 L CA 1.562 56.391 54.840 -0.017 0.000 0.752 39 L CB -0.618 41.395 42.059 -0.077 0.000 0.899 39 L HN 0.340 nan 8.230 nan 0.000 0.433 40 H N -0.156 118.951 119.070 0.062 0.000 2.357 40 H HA -0.249 4.942 4.556 1.059 0.000 0.301 40 H C 1.931 177.365 175.328 0.176 0.000 1.082 40 H CA 1.749 57.860 56.048 0.104 0.000 1.342 40 H CB -0.203 29.617 29.762 0.097 0.000 1.389 40 H HN 0.271 nan 8.280 nan 0.000 0.511 41 F N 0.797 120.727 119.950 -0.033 0.000 2.069 41 F HA -0.192 4.964 4.527 1.048 0.000 0.298 41 F C 2.137 177.958 175.800 0.034 0.000 1.113 41 F CA 2.221 60.171 58.000 -0.085 0.000 1.214 41 F CB -1.115 37.830 39.000 -0.093 0.000 0.978 41 F HN 0.355 nan 8.300 nan 0.000 0.474 42 H N -1.391 117.385 119.070 -0.489 0.000 2.521 42 H HA -0.119 5.068 4.556 1.052 0.000 0.286 42 H C 1.594 176.805 175.328 -0.196 0.000 1.034 42 H CA 0.722 56.462 56.048 -0.512 0.000 1.278 42 H CB 0.001 29.571 29.762 -0.320 0.000 1.386 42 H HN 0.362 nan 8.280 nan 0.000 0.567 43 D N 0.319 120.734 120.400 0.024 0.000 2.110 43 D HA -0.104 5.170 4.640 1.058 0.000 0.202 43 D C 2.166 178.461 176.300 -0.008 0.000 0.975 43 D CA 0.753 54.776 54.000 0.039 0.000 0.839 43 D CB -0.451 40.401 40.800 0.086 0.000 0.996 43 D HN 0.220 nan 8.370 nan 0.000 0.464 44 c N -0.103 118.467 118.600 -0.050 0.000 2.422 44 c HA -0.042 5.163 4.570 1.058 0.000 0.279 44 c C 2.291 176.384 174.090 0.006 0.000 1.305 44 c CA 0.108 56.411 56.329 -0.043 0.000 1.757 44 c CB -1.546 40.907 42.510 -0.094 0.000 1.962 44 c HN 0.266 nan 8.230 nan 0.000 0.499 45 F N 0.502 120.319 119.950 -0.221 0.000 2.802 45 F HA 0.152 5.315 4.527 1.061 0.000 0.300 45 F C 0.709 176.381 175.800 -0.214 0.000 1.168 45 F CA 0.640 58.498 58.000 -0.236 0.000 1.433 45 F CB -0.012 38.783 39.000 -0.341 0.000 1.115 45 F HN -0.045 nan 8.300 nan 0.000 0.582 46 V N 0.282 120.156 119.914 -0.067 0.000 2.398 46 V HA 0.227 4.982 4.120 1.058 0.000 0.282 46 V C 0.203 176.171 176.094 -0.211 0.000 1.014 46 V CA -1.015 61.213 62.300 -0.120 0.000 0.838 46 V CB 0.944 32.739 31.823 -0.048 0.000 1.018 46 V HN 0.280 nan 8.190 nan 0.000 0.432 47 N N 3.436 121.933 118.700 -0.338 0.000 2.753 47 N HA -0.155 5.220 4.740 1.058 0.000 0.251 47 N C 0.377 175.741 175.510 -0.244 0.000 1.097 47 N CA 1.992 54.778 53.050 -0.440 0.000 0.786 47 N CB -0.753 37.196 38.487 -0.898 0.000 1.137 47 N HN 1.856 nan 8.380 nan 0.000 0.566 48 G N -1.962 106.729 108.800 -0.181 0.000 2.756 48 G HA2 -0.231 4.363 3.960 1.058 0.000 0.678 48 G HA3 -0.231 4.363 3.960 1.058 0.000 0.678 48 G C 0.013 174.874 174.900 -0.065 0.000 1.349 48 G CA -0.406 44.620 45.100 -0.122 0.000 0.847 48 G HN 0.865 nan 8.290 nan 0.000 0.548 49 c N 1.372 119.949 118.600 -0.038 0.000 2.423 49 c HA 0.480 5.684 4.570 1.058 0.000 0.378 49 c C 0.919 175.029 174.090 0.035 0.000 1.068 49 c CA 0.175 56.512 56.329 0.014 0.000 1.371 49 c CB -1.288 41.258 42.510 0.060 0.000 1.856 49 c HN 0.794 nan 8.230 nan 0.000 0.523 50 D N 0.573 120.997 120.400 0.040 0.000 2.563 50 D HA 0.253 5.528 4.640 1.058 0.000 0.237 50 D C 1.077 177.418 176.300 0.069 0.000 1.282 50 D CA 0.248 54.278 54.000 0.049 0.000 0.816 50 D CB -0.248 40.580 40.800 0.048 0.000 1.066 50 D HN 0.592 nan 8.370 nan 0.000 0.501 51 A N 0.723 123.593 122.820 0.083 0.000 2.816 51 A HA -0.297 4.657 4.320 1.058 0.000 0.270 51 A C 1.900 179.533 177.584 0.082 0.000 1.413 51 A CA 1.480 53.572 52.037 0.091 0.000 0.866 51 A CB -2.597 16.449 19.000 0.078 0.000 1.032 51 A HN 0.791 nan 8.150 nan 0.000 0.642 52 S N -0.569 115.185 115.700 0.090 0.000 2.399 52 S HA -0.098 5.007 4.470 1.058 0.000 0.231 52 S C 1.733 176.366 174.600 0.055 0.000 1.022 52 S CA 1.257 59.501 58.200 0.074 0.000 0.983 52 S CB -0.527 62.803 63.200 0.216 0.000 0.803 52 S HN 1.281 nan 8.310 nan 0.000 0.480 53 I N 0.847 121.475 120.570 0.097 0.000 2.614 53 I HA -0.022 4.783 4.170 1.058 0.000 0.258 53 I C 1.693 177.875 176.117 0.109 0.000 1.189 53 I CA 1.004 62.374 61.300 0.117 0.000 1.462 53 I CB -0.061 38.048 38.000 0.181 0.000 1.092 53 I HN 0.316 nan 8.210 nan 0.000 0.442 54 L N 0.546 121.837 121.223 0.113 0.000 2.492 54 L HA 0.045 5.020 4.340 1.058 0.000 0.223 54 L C 0.792 177.653 176.870 -0.016 0.000 1.132 54 L CA 0.008 54.901 54.840 0.088 0.000 0.850 54 L CB -0.338 41.803 42.059 0.137 0.000 0.966 54 L HN 0.135 nan 8.230 nan 0.000 0.454 55 L N 0.556 121.779 121.223 0.001 0.000 2.416 55 L HA 0.076 5.050 4.340 1.058 0.000 0.272 55 L C 0.091 176.966 176.870 0.008 0.000 1.161 55 L CA -0.035 54.823 54.840 0.031 0.000 0.845 55 L CB 0.360 42.467 42.059 0.080 0.000 1.119 55 L HN 0.042 nan 8.230 nan 0.000 0.464 56 D N 1.383 121.785 120.400 0.003 0.000 2.432 56 D HA 0.156 5.431 4.640 1.058 0.000 0.258 56 D C 0.087 176.382 176.300 -0.009 0.000 1.146 56 D CA -0.480 53.494 54.000 -0.043 0.000 1.015 56 D CB 0.606 41.362 40.800 -0.074 0.000 1.107 56 D HN 0.365 nan 8.370 nan 0.000 0.529 57 N N -0.094 118.568 118.700 -0.062 0.000 2.395 57 N HA 0.051 5.426 4.740 1.058 0.000 0.246 57 N C -0.040 175.322 175.510 -0.247 0.000 1.246 57 N CA 0.608 53.588 53.050 -0.116 0.000 0.879 57 N CB 0.463 38.891 38.487 -0.098 0.000 1.098 57 N HN 0.424 nan 8.380 nan 0.000 0.444 58 T N -3.530 110.768 114.554 -0.427 0.000 2.841 58 T HA 0.297 5.281 4.350 1.058 0.000 0.296 58 T C 1.054 175.529 174.700 -0.376 0.000 1.166 58 T CA -0.562 61.239 62.100 -0.498 0.000 1.007 58 T CB 0.932 69.260 68.868 -0.900 0.000 1.253 58 T HN 0.419 nan 8.240 nan 0.000 0.511 59 T N -1.284 113.106 114.554 -0.273 0.000 3.113 59 T HA 0.028 5.013 4.350 1.058 0.000 0.263 59 T C 1.802 176.404 174.700 -0.163 0.000 1.143 59 T CA 1.087 63.081 62.100 -0.176 0.000 1.090 59 T CB -0.600 68.196 68.868 -0.120 0.000 0.922 59 T HN 0.792 nan 8.240 nan 0.000 0.521 60 S N 0.639 116.194 115.700 -0.241 0.000 2.497 60 S HA 0.361 5.466 4.470 1.058 0.000 0.221 60 S C 0.217 174.798 174.600 -0.033 0.000 1.037 60 S CA -0.810 57.314 58.200 -0.128 0.000 0.920 60 S CB -0.419 62.727 63.200 -0.090 0.000 0.800 60 S HN 0.688 nan 8.310 nan 0.000 0.505 61 F N 0.317 120.220 119.950 -0.077 0.000 2.608 61 F HA 0.822 5.982 4.527 1.056 0.000 0.309 61 F C -0.679 175.065 175.800 -0.093 0.000 1.103 61 F CA -1.646 56.295 58.000 -0.097 0.000 0.954 61 F CB 0.893 39.803 39.000 -0.151 0.000 1.267 61 F HN -0.298 nan 8.300 nan 0.000 0.444 62 R N 1.117 121.742 120.500 0.208 0.000 2.531 62 R HA 0.373 5.347 4.340 1.058 0.000 0.273 62 R C -0.037 176.363 176.300 0.167 0.000 1.070 62 R CA -0.586 55.580 56.100 0.111 0.000 1.112 62 R CB 1.285 31.608 30.300 0.038 0.000 1.049 62 R HN 0.937 nan 8.270 nan 0.000 0.508 63 T N 0.123 114.727 114.554 0.082 0.000 2.913 63 T HA 0.060 5.045 4.350 1.058 0.000 0.297 63 T C 0.978 175.678 174.700 0.000 0.000 1.029 63 T CA -0.232 61.897 62.100 0.049 0.000 1.104 63 T CB 0.484 69.342 68.868 -0.016 0.000 0.964 63 T HN 0.474 nan 8.240 nan 0.000 0.532 64 E N 2.002 122.199 120.200 -0.005 0.000 2.418 64 E HA -0.043 4.942 4.350 1.058 0.000 0.197 64 E C 1.787 178.387 176.600 0.001 0.000 1.026 64 E CA 0.549 56.951 56.400 0.003 0.000 0.862 64 E CB 0.162 29.881 29.700 0.032 0.000 0.799 64 E HN 0.633 nan 8.360 nan 0.000 0.518 65 K N 0.639 121.021 120.400 -0.030 0.000 2.362 65 K HA -0.097 4.858 4.320 1.058 0.000 0.200 65 K C 0.661 177.254 176.600 -0.011 0.000 1.046 65 K CA 0.717 56.989 56.287 -0.025 0.000 0.952 65 K CB 0.205 32.609 32.500 -0.159 0.000 0.753 65 K HN 0.042 nan 8.250 nan 0.000 0.466 66 D N 0.364 120.735 120.400 -0.048 0.000 2.368 66 D HA 0.102 5.376 4.640 1.058 0.000 0.218 66 D C -0.035 176.157 176.300 -0.180 0.000 1.112 66 D CA 0.066 54.013 54.000 -0.087 0.000 0.834 66 D CB 0.382 41.127 40.800 -0.091 0.000 0.953 66 D HN 0.117 nan 8.370 nan 0.000 0.505 67 A N -0.211 122.531 122.820 -0.131 0.000 2.366 67 A HA 0.216 5.171 4.320 1.058 0.000 0.249 67 A C 0.784 178.270 177.584 -0.164 0.000 1.084 67 A CA -0.300 51.623 52.037 -0.190 0.000 0.794 67 A CB 0.132 19.096 19.000 -0.059 0.000 1.034 67 A HN 0.000 nan 8.150 nan 0.000 0.491 68 F N 1.196 121.194 119.950 0.079 0.000 2.269 68 F HA -0.040 5.145 4.527 1.098 0.000 0.301 68 F C 2.376 178.248 175.800 0.120 0.000 1.082 68 F CA 1.842 59.911 58.000 0.115 0.000 1.360 68 F CB -0.510 38.571 39.000 0.134 0.000 1.041 68 F HN 0.621 nan 8.300 nan 0.000 0.512 69 G N -1.143 107.775 108.800 0.198 0.000 2.777 69 G HA2 -0.098 4.496 3.960 1.058 0.000 0.211 69 G HA3 -0.098 4.496 3.960 1.058 0.000 0.211 69 G C 1.488 176.513 174.900 0.208 0.000 1.149 69 G CA 0.322 45.498 45.100 0.125 0.000 0.785 69 G HN 0.233 nan 8.290 nan 0.000 0.536 70 N N 0.489 119.292 118.700 0.172 0.000 2.510 70 N HA 0.141 5.515 4.740 1.058 0.000 0.186 70 N C 1.225 176.847 175.510 0.188 0.000 1.051 70 N CA 0.309 53.488 53.050 0.215 0.000 0.877 70 N CB 0.120 38.725 38.487 0.197 0.000 1.183 70 N HN 0.185 nan 8.380 nan 0.000 0.443 71 A N 1.827 124.727 122.820 0.133 0.000 2.566 71 A HA 0.050 5.005 4.320 1.058 0.000 0.245 71 A C 0.770 178.446 177.584 0.153 0.000 1.056 71 A CA 0.179 52.284 52.037 0.113 0.000 0.757 71 A CB -0.505 18.529 19.000 0.058 0.000 0.979 71 A HN 0.481 nan 8.150 nan 0.000 0.508 72 N N 0.475 119.255 118.700 0.133 0.000 2.721 72 N HA -0.191 5.183 4.740 1.058 0.000 0.249 72 N C 0.347 175.953 175.510 0.160 0.000 1.072 72 N CA 1.675 54.802 53.050 0.128 0.000 0.710 72 N CB -1.000 37.550 38.487 0.105 0.000 0.993 72 N HN 0.790 nan 8.380 nan 0.000 0.547 73 S N -2.270 113.535 115.700 0.175 0.000 3.916 73 S HA 0.515 5.620 4.470 1.058 0.000 0.231 73 S C 0.033 174.708 174.600 0.125 0.000 1.161 73 S CA 0.458 58.767 58.200 0.182 0.000 0.938 73 S CB -0.444 62.903 63.200 0.244 0.000 1.170 73 S HN 0.681 nan 8.310 nan 0.000 0.508 74 A N 3.260 126.168 122.820 0.146 0.000 2.498 74 A HA 0.595 5.550 4.320 1.058 0.000 0.239 74 A C 0.319 177.910 177.584 0.012 0.000 1.068 74 A CA 0.035 52.114 52.037 0.071 0.000 0.766 74 A CB -0.118 19.016 19.000 0.224 0.000 1.003 74 A HN 0.728 nan 8.150 nan 0.000 0.497 75 R N 0.469 120.823 120.500 -0.243 0.000 2.766 75 R HA 0.721 5.696 4.340 1.058 0.000 0.270 75 R C 0.399 176.409 176.300 -0.482 0.000 1.035 75 R CA -0.386 55.552 56.100 -0.270 0.000 0.911 75 R CB 0.602 30.852 30.300 -0.083 0.000 1.243 75 R HN 2.002 nan 8.270 nan 0.000 0.460 76 G N -0.280 108.332 108.800 -0.313 0.000 2.179 76 G HA2 -0.256 4.339 3.960 1.058 0.000 0.220 76 G HA3 -0.256 4.339 3.960 1.058 0.000 0.220 76 G C 0.213 174.985 174.900 -0.214 0.000 0.990 76 G CA 0.209 45.160 45.100 -0.249 0.000 0.646 76 G HN 0.443 nan 8.290 nan 0.000 0.517 77 F N 1.477 121.434 119.950 0.011 0.000 2.120 77 F HA 0.032 5.190 4.527 1.051 0.000 0.300 77 F C 0.673 176.478 175.800 0.008 0.000 1.095 77 F CA 2.046 60.054 58.000 0.013 0.000 1.249 77 F CB -1.578 37.433 39.000 0.018 0.000 0.995 77 F HN 0.251 nan 8.300 nan 0.000 0.480 78 P HA -0.108 nan 4.420 nan 0.000 0.217 78 P C 1.925 179.257 177.300 0.053 0.000 1.150 78 P CA 1.215 64.373 63.100 0.096 0.000 0.832 78 P CB 0.000 31.744 31.700 0.073 0.000 0.787 79 V N -0.180 119.750 119.914 0.027 0.000 2.407 79 V HA -0.203 4.551 4.120 1.058 0.000 0.248 79 V C 2.273 178.371 176.094 0.006 0.000 1.055 79 V CA 1.444 63.745 62.300 0.002 0.000 1.049 79 V CB -1.051 30.757 31.823 -0.024 0.000 0.662 79 V HN 0.056 nan 8.190 nan 0.000 0.455 80 I N 0.202 120.784 120.570 0.020 0.000 2.315 80 I HA -0.163 4.641 4.170 1.058 0.000 0.248 80 I C 2.288 178.428 176.117 0.037 0.000 1.117 80 I CA 1.460 62.778 61.300 0.029 0.000 1.404 80 I CB -1.273 36.766 38.000 0.064 0.000 1.071 80 I HN 0.346 nan 8.210 nan 0.000 0.419 81 D N 0.521 120.954 120.400 0.055 0.000 2.144 81 D HA -0.203 5.072 4.640 1.058 0.000 0.199 81 D C 2.265 178.577 176.300 0.021 0.000 0.984 81 D CA 0.999 55.025 54.000 0.043 0.000 0.834 81 D CB -0.173 40.657 40.800 0.049 0.000 0.955 81 D HN 0.308 nan 8.370 nan 0.000 0.465 82 R N 0.590 121.100 120.500 0.016 0.000 2.070 82 R HA -0.120 4.854 4.340 1.058 0.000 0.233 82 R C 2.597 178.893 176.300 -0.006 0.000 1.137 82 R CA 1.597 57.699 56.100 0.004 0.000 0.945 82 R CB -0.158 30.143 30.300 0.002 0.000 0.845 82 R HN 0.225 nan 8.270 nan 0.000 0.430 83 M N -0.279 119.314 119.600 -0.011 0.000 2.229 83 M HA -0.040 5.075 4.480 1.058 0.000 0.264 83 M C 2.008 178.293 176.300 -0.026 0.000 1.063 83 M CA 1.694 56.980 55.300 -0.023 0.000 1.114 83 M CB -0.281 32.299 32.600 -0.032 0.000 1.387 83 M HN -0.140 nan 8.290 nan 0.000 0.420 84 K N 1.580 121.971 120.400 -0.015 0.000 2.057 84 K HA 0.015 4.970 4.320 1.058 0.000 0.207 84 K C 2.046 178.635 176.600 -0.017 0.000 1.049 84 K CA 2.079 58.356 56.287 -0.017 0.000 0.931 84 K CB -0.754 31.747 32.500 0.001 0.000 0.714 84 K HN 0.426 nan 8.250 nan 0.000 0.440 85 A N 0.564 123.379 122.820 -0.009 0.000 1.902 85 A HA -0.041 4.914 4.320 1.058 0.000 0.217 85 A C 2.397 179.971 177.584 -0.016 0.000 1.181 85 A CA 2.099 54.131 52.037 -0.009 0.000 0.623 85 A CB -1.109 17.889 19.000 -0.004 0.000 0.818 85 A HN 0.450 nan 8.150 nan 0.000 0.443 86 A N -0.715 122.094 122.820 -0.020 0.000 1.930 86 A HA 0.034 4.989 4.320 1.058 0.000 0.217 86 A C 2.193 179.757 177.584 -0.034 0.000 1.175 86 A CA 1.748 53.770 52.037 -0.024 0.000 0.627 86 A CB -0.756 18.229 19.000 -0.025 0.000 0.815 86 A HN 0.387 nan 8.150 nan 0.000 0.443 87 V N 0.002 119.890 119.914 -0.044 0.000 2.453 87 V HA -0.140 4.614 4.120 1.058 0.000 0.247 87 V C 2.461 178.523 176.094 -0.054 0.000 1.048 87 V CA 1.792 64.055 62.300 -0.062 0.000 1.049 87 V CB -0.605 31.165 31.823 -0.088 0.000 0.672 87 V HN 0.467 nan 8.190 nan 0.000 0.457 88 E N -0.018 120.159 120.200 -0.038 0.000 2.153 88 E HA -0.167 4.817 4.350 1.058 0.000 0.194 88 E C 2.485 179.072 176.600 -0.022 0.000 0.988 88 E CA 1.484 57.868 56.400 -0.027 0.000 0.811 88 E CB -0.334 29.356 29.700 -0.016 0.000 0.746 88 E HN 0.540 nan 8.360 nan 0.000 0.466 89 S N 0.133 115.820 115.700 -0.021 0.000 2.368 89 S HA -0.070 5.035 4.470 1.058 0.000 0.224 89 S C 1.998 176.586 174.600 -0.019 0.000 1.029 89 S CA 1.204 59.394 58.200 -0.017 0.000 0.988 89 S CB 0.021 63.212 63.200 -0.015 0.000 0.838 89 S HN 0.288 nan 8.310 nan 0.000 0.462 90 A N -0.485 122.319 122.820 -0.026 0.000 1.930 90 A HA 0.149 5.104 4.320 1.058 0.000 0.215 90 A C 1.096 178.664 177.584 -0.028 0.000 1.176 90 A CA 0.970 52.990 52.037 -0.027 0.000 0.632 90 A CB -0.374 18.606 19.000 -0.034 0.000 0.819 90 A HN 0.618 nan 8.150 nan 0.000 0.445 91 c N -0.114 118.465 118.600 -0.035 0.000 3.287 91 c HA 0.399 5.604 4.570 1.058 0.000 0.260 91 c C -2.912 171.164 174.090 -0.024 0.000 1.133 91 c CA -1.619 54.691 56.329 -0.031 0.000 1.402 91 c CB 0.206 42.686 42.510 -0.050 0.000 1.832 91 c HN 0.238 nan 8.230 nan 0.000 0.509 92 P HA 0.055 nan 4.420 nan 0.000 0.261 92 P C 0.354 177.658 177.300 0.006 0.000 1.173 92 P CA 0.797 63.894 63.100 -0.004 0.000 0.760 92 P CB 0.261 31.961 31.700 -0.001 0.000 0.783 93 R N 0.631 121.137 120.500 0.010 0.000 3.387 93 R HA -0.192 4.783 4.340 1.058 0.000 0.254 93 R C 0.426 176.755 176.300 0.048 0.000 1.006 93 R CA 0.935 57.051 56.100 0.027 0.000 0.677 93 R CB -2.649 27.668 30.300 0.029 0.000 1.063 93 R HN 0.532 nan 8.270 nan 0.000 0.453 94 T N -1.517 113.061 114.554 0.040 0.000 3.138 94 T HA 0.125 5.110 4.350 1.058 0.000 0.245 94 T C 0.645 175.424 174.700 0.133 0.000 0.982 94 T CA 0.393 62.548 62.100 0.092 0.000 1.134 94 T CB 0.643 69.542 68.868 0.051 0.000 1.032 94 T HN 0.052 nan 8.240 nan 0.000 0.442 95 V N 4.354 124.222 119.914 -0.077 0.000 2.406 95 V HA 0.435 5.189 4.120 1.058 0.000 0.272 95 V C 0.502 176.589 176.094 -0.011 0.000 1.043 95 V CA -1.080 61.093 62.300 -0.212 0.000 0.915 95 V CB 0.854 32.386 31.823 -0.485 0.000 0.988 95 V HN 0.576 nan 8.190 nan 0.000 0.466 96 S N 3.365 119.132 115.700 0.112 0.000 2.584 96 S HA 0.054 5.159 4.470 1.058 0.000 0.270 96 S C 1.205 175.832 174.600 0.045 0.000 1.346 96 S CA -0.424 57.827 58.200 0.085 0.000 1.018 96 S CB 0.833 64.094 63.200 0.100 0.000 0.899 96 S HN 0.726 nan 8.310 nan 0.000 0.542 97 c N 1.437 120.063 118.600 0.043 0.000 2.435 97 c HA 0.057 5.262 4.570 1.058 0.000 0.279 97 c C 3.113 177.235 174.090 0.053 0.000 1.321 97 c CA 0.814 57.167 56.329 0.041 0.000 1.752 97 c CB -2.091 40.450 42.510 0.051 0.000 1.959 97 c HN 1.010 nan 8.230 nan 0.000 0.500 98 A N 0.860 123.717 122.820 0.061 0.000 1.877 98 A HA -0.214 4.741 4.320 1.058 0.000 0.216 98 A C 1.816 179.441 177.584 0.068 0.000 1.186 98 A CA 2.217 54.298 52.037 0.074 0.000 0.620 98 A CB -0.567 18.468 19.000 0.058 0.000 0.822 98 A HN 0.505 nan 8.150 nan 0.000 0.443 99 D N -0.676 119.760 120.400 0.061 0.000 2.123 99 D HA -0.084 5.190 4.640 1.058 0.000 0.200 99 D C 1.864 178.172 176.300 0.014 0.000 0.976 99 D CA 1.002 55.042 54.000 0.067 0.000 0.831 99 D CB -0.374 40.545 40.800 0.197 0.000 0.974 99 D HN 0.303 nan 8.370 nan 0.000 0.469 100 L N 0.556 121.776 121.223 -0.005 0.000 2.012 100 L HA -0.156 4.818 4.340 1.058 0.000 0.210 100 L C 2.103 178.941 176.870 -0.052 0.000 1.073 100 L CA 1.333 56.146 54.840 -0.045 0.000 0.748 100 L CB -0.564 41.472 42.059 -0.038 0.000 0.891 100 L HN 0.037 nan 8.230 nan 0.000 0.431 101 L N -1.271 119.942 121.223 -0.017 0.000 2.141 101 L HA -0.148 4.826 4.340 1.058 0.000 0.209 101 L C 2.277 179.055 176.870 -0.153 0.000 1.094 101 L CA 2.254 57.084 54.840 -0.017 0.000 0.763 101 L CB -0.985 41.126 42.059 0.086 0.000 0.908 101 L HN 0.330 nan 8.230 nan 0.000 0.437 102 T N -0.190 114.238 114.554 -0.210 0.000 2.737 102 T HA -0.115 4.870 4.350 1.058 0.000 0.265 102 T C 1.978 176.442 174.700 -0.395 0.000 1.038 102 T CA 1.924 63.709 62.100 -0.526 0.000 1.144 102 T CB -0.263 68.473 68.868 -0.220 0.000 0.866 102 T HN 0.313 nan 8.240 nan 0.000 0.434 103 I N 1.450 121.880 120.570 -0.234 0.000 2.226 103 I HA -0.172 4.633 4.170 1.058 0.000 0.245 103 I C 2.956 178.935 176.117 -0.231 0.000 1.100 103 I CA 1.066 62.229 61.300 -0.228 0.000 1.374 103 I CB -0.528 37.384 38.000 -0.146 0.000 1.057 103 I HN 0.188 nan 8.210 nan 0.000 0.413 104 A N 0.889 123.602 122.820 -0.177 0.000 1.908 104 A HA -0.204 4.751 4.320 1.058 0.000 0.218 104 A C 2.555 180.054 177.584 -0.142 0.000 1.181 104 A CA 2.017 53.973 52.037 -0.136 0.000 0.627 104 A CB -0.829 18.116 19.000 -0.091 0.000 0.818 104 A HN 0.446 nan 8.150 nan 0.000 0.445 105 A N -1.070 121.641 122.820 -0.182 0.000 1.877 105 A HA -0.211 4.743 4.320 1.058 0.000 0.216 105 A C 2.229 179.732 177.584 -0.136 0.000 1.186 105 A CA 1.818 53.787 52.037 -0.113 0.000 0.620 105 A CB -0.533 18.374 19.000 -0.155 0.000 0.822 105 A HN 0.573 nan 8.150 nan 0.000 0.443 106 Q N -0.706 118.909 119.800 -0.308 0.000 2.050 106 Q HA -0.212 4.763 4.340 1.058 0.000 0.202 106 Q C 2.039 177.788 176.000 -0.418 0.000 0.980 106 Q CA 1.776 57.245 55.803 -0.557 0.000 0.840 106 Q CB -0.335 27.803 28.738 -1.000 0.000 0.898 106 Q HN 0.647 nan 8.270 nan 0.000 0.424 107 Q N 0.044 119.660 119.800 -0.307 0.000 2.170 107 Q HA -0.062 4.912 4.340 1.058 0.000 0.203 107 Q C 2.211 178.134 176.000 -0.129 0.000 0.976 107 Q CA 1.352 57.032 55.803 -0.207 0.000 0.858 107 Q CB -0.219 28.423 28.738 -0.160 0.000 0.907 107 Q HN 0.300 nan 8.270 nan 0.000 0.433 108 S N 0.304 115.949 115.700 -0.092 0.000 2.368 108 S HA -0.090 5.015 4.470 1.058 0.000 0.225 108 S C 2.189 176.797 174.600 0.014 0.000 1.030 108 S CA 1.034 59.230 58.200 -0.006 0.000 0.999 108 S CB -0.177 63.043 63.200 0.033 0.000 0.844 108 S HN 0.141 nan 8.310 nan 0.000 0.459 109 V N 1.755 121.614 119.914 -0.091 0.000 2.295 109 V HA -0.189 4.565 4.120 1.058 0.000 0.246 109 V C 2.518 178.409 176.094 -0.340 0.000 1.049 109 V CA 2.143 64.225 62.300 -0.364 0.000 1.024 109 V CB -1.292 30.247 31.823 -0.473 0.000 0.648 109 V HN 0.514 nan 8.190 nan 0.000 0.447 110 T N 0.285 114.713 114.554 -0.210 0.000 2.746 110 T HA -0.114 4.871 4.350 1.058 0.000 0.267 110 T C 1.894 176.556 174.700 -0.064 0.000 1.039 110 T CA 1.406 63.424 62.100 -0.136 0.000 1.142 110 T CB -0.308 68.490 68.868 -0.118 0.000 0.866 110 T HN 0.285 nan 8.240 nan 0.000 0.444 111 L N 0.725 121.923 121.223 -0.041 0.000 2.191 111 L HA -0.043 4.932 4.340 1.058 0.000 0.212 111 L C 2.667 179.568 176.870 0.053 0.000 1.103 111 L CA 0.921 55.765 54.840 0.007 0.000 0.769 111 L CB -0.466 41.599 42.059 0.010 0.000 0.908 111 L HN 0.240 nan 8.230 nan 0.000 0.438 112 A N -0.803 122.064 122.820 0.078 0.000 2.238 112 A HA 0.313 5.267 4.320 1.058 0.000 0.208 112 A C 1.658 179.319 177.584 0.127 0.000 1.177 112 A CA 0.759 52.892 52.037 0.159 0.000 0.804 112 A CB -0.317 18.871 19.000 0.312 0.000 0.823 112 A HN 0.522 nan 8.150 nan 0.000 0.482 113 G N -2.284 106.563 108.800 0.077 0.000 2.179 113 G HA2 -0.019 4.576 3.960 1.058 0.000 0.220 113 G HA3 -0.019 4.576 3.960 1.058 0.000 0.220 113 G C 0.746 175.735 174.900 0.148 0.000 0.990 113 G CA 0.177 45.350 45.100 0.122 0.000 0.646 113 G HN 1.256 nan 8.290 nan 0.000 0.517 114 G N 0.295 109.053 108.800 -0.071 0.000 2.508 114 G HA2 0.690 5.285 3.960 1.058 0.000 0.278 114 G HA3 0.690 5.285 3.960 1.058 0.000 0.278 114 G C -1.584 173.030 174.900 -0.478 0.000 1.389 114 G CA -0.349 44.468 45.100 -0.471 0.000 1.050 114 G HN 0.299 nan 8.290 nan 0.000 0.522 115 P HA 0.189 nan 4.420 nan 0.000 0.272 115 P C -0.605 176.748 177.300 0.088 0.000 1.230 115 P CA -0.019 62.930 63.100 -0.252 0.000 0.788 115 P CB 1.450 32.928 31.700 -0.370 0.000 0.949 116 S N 1.481 117.291 115.700 0.184 0.000 2.478 116 S HA 0.744 5.848 4.470 1.058 0.000 0.312 116 S C -1.431 173.370 174.600 0.334 0.000 1.094 116 S CA -0.596 57.715 58.200 0.186 0.000 1.081 116 S CB 0.029 63.268 63.200 0.065 0.000 1.007 116 S HN 0.621 nan 8.310 nan 0.000 0.475 117 W N 3.488 124.743 121.300 -0.076 0.000 3.066 117 W HA 0.617 5.910 4.660 1.055 0.000 0.330 117 W C -1.776 174.714 176.519 -0.048 0.000 1.253 117 W CA -1.102 56.210 57.345 -0.055 0.000 1.187 117 W CB 0.616 30.038 29.460 -0.062 0.000 1.434 117 W HN 0.481 nan 8.180 nan 0.000 0.572 118 R N 2.673 123.167 120.500 -0.011 0.000 2.207 118 R HA 0.455 5.429 4.340 1.058 0.000 0.334 118 R C 0.086 176.339 176.300 -0.079 0.000 1.013 118 R CA -0.815 55.208 56.100 -0.129 0.000 0.858 118 R CB 1.462 31.754 30.300 -0.014 0.000 1.094 118 R HN 0.536 nan 8.270 nan 0.000 0.457 119 V N 1.449 121.215 119.914 -0.246 0.000 2.775 119 V HA 0.352 5.107 4.120 1.058 0.000 0.299 119 V C -2.239 173.863 176.094 0.012 0.000 1.062 119 V CA -2.216 60.047 62.300 -0.061 0.000 1.063 119 V CB 0.633 32.364 31.823 -0.153 0.000 0.994 119 V HN 0.538 nan 8.190 nan 0.000 0.483 120 P HA 0.431 nan 4.420 nan 0.000 0.269 120 P C -0.687 176.604 177.300 -0.015 0.000 1.209 120 P CA 0.105 63.220 63.100 0.025 0.000 0.776 120 P CB 0.516 32.234 31.700 0.031 0.000 0.876 121 L N 0.898 122.086 121.223 -0.058 0.000 2.303 121 L HA 0.757 5.732 4.340 1.058 0.000 0.256 121 L C 1.060 177.636 176.870 -0.490 0.000 1.034 121 L CA -0.550 54.195 54.840 -0.159 0.000 0.832 121 L CB 1.966 44.000 42.059 -0.042 0.000 1.403 121 L HN 0.626 nan 8.230 nan 0.000 0.419 122 G N 0.150 108.419 108.800 -0.885 0.000 2.273 122 G HA2 -0.133 4.462 3.960 1.058 0.000 0.162 122 G HA3 -0.133 4.462 3.960 1.058 0.000 0.162 122 G C 0.063 174.560 174.900 -0.671 0.000 1.006 122 G CA -0.674 43.521 45.100 -1.509 0.000 0.704 122 G HN 0.444 nan 8.290 nan 0.000 0.487 123 R N 0.304 120.596 120.500 -0.347 0.000 2.694 123 R HA 0.662 5.637 4.340 1.058 0.000 0.268 123 R C 0.545 176.788 176.300 -0.096 0.000 1.061 123 R CA 0.157 56.164 56.100 -0.156 0.000 1.133 123 R CB 0.572 30.836 30.300 -0.059 0.000 1.020 123 R HN 0.262 nan 8.270 nan 0.000 0.475 124 R N 0.330 120.803 120.500 -0.045 0.000 2.892 124 R HA 0.262 5.237 4.340 1.058 0.000 0.265 124 R C -0.992 175.320 176.300 0.021 0.000 1.025 124 R CA -0.996 55.105 56.100 0.001 0.000 0.982 124 R CB 1.347 31.650 30.300 0.005 0.000 1.185 124 R HN 0.517 nan 8.270 nan 0.000 0.484 125 D N 0.923 121.345 120.400 0.035 0.000 2.255 125 D HA 0.080 5.354 4.640 1.058 0.000 0.249 125 D C 0.092 176.414 176.300 0.037 0.000 1.078 125 D CA -0.009 54.015 54.000 0.040 0.000 0.896 125 D CB 1.485 42.311 40.800 0.043 0.000 1.194 125 D HN 0.483 nan 8.370 nan 0.000 0.429 126 S N 1.059 116.785 115.700 0.042 0.000 2.584 126 S HA 0.117 5.222 4.470 1.058 0.000 0.270 126 S C 1.014 175.611 174.600 -0.004 0.000 1.346 126 S CA -0.448 57.777 58.200 0.043 0.000 1.018 126 S CB 0.626 63.880 63.200 0.090 0.000 0.899 126 S HN 0.450 nan 8.310 nan 0.000 0.542 127 L N 0.997 122.205 121.223 -0.026 0.000 2.640 127 L HA 0.286 5.260 4.340 1.058 0.000 0.230 127 L C 0.824 177.600 176.870 -0.157 0.000 1.123 127 L CA -0.162 54.654 54.840 -0.039 0.000 0.900 127 L CB -0.695 41.363 42.059 -0.002 0.000 1.146 127 L HN 0.847 nan 8.230 nan 0.000 0.484 128 Q N -1.028 118.526 119.800 -0.410 0.000 2.687 128 Q HA 0.718 5.693 4.340 1.058 0.000 0.295 128 Q C -1.678 173.529 176.000 -1.321 0.000 0.920 128 Q CA -0.918 54.241 55.803 -1.073 0.000 0.766 128 Q CB 2.075 30.247 28.738 -0.943 0.000 1.467 128 Q HN -0.086 nan 8.270 nan 0.000 0.415 129 A N 0.665 122.397 122.820 -1.813 0.000 2.311 129 A HA 0.828 5.782 4.320 1.058 0.000 0.334 129 A C -1.363 175.581 177.584 -1.067 0.000 1.139 129 A CA -0.680 50.738 52.037 -1.032 0.000 0.830 129 A CB 0.643 19.333 19.000 -0.516 0.000 1.234 129 A HN 0.523 nan 8.150 nan 0.000 0.483 130 F N 2.196 122.036 119.950 -0.183 0.000 2.564 130 F HA 0.268 5.427 4.527 1.054 0.000 0.361 130 F C 0.825 176.590 175.800 -0.059 0.000 1.161 130 F CA -0.494 57.441 58.000 -0.109 0.000 1.198 130 F CB 1.087 40.030 39.000 -0.096 0.000 1.424 130 F HN 0.504 nan 8.300 nan 0.000 0.517 131 L N 1.091 122.352 121.223 0.065 0.000 2.017 131 L HA -0.129 4.845 4.340 1.058 0.000 0.208 131 L C 1.848 178.755 176.870 0.061 0.000 1.073 131 L CA 2.134 56.999 54.840 0.042 0.000 0.745 131 L CB -0.363 41.703 42.059 0.011 0.000 0.894 131 L HN 0.352 nan 8.230 nan 0.000 0.432 132 D N -0.561 119.888 120.400 0.083 0.000 2.117 132 D HA -0.192 5.082 4.640 1.058 0.000 0.197 132 D C 2.209 178.567 176.300 0.097 0.000 0.987 132 D CA 1.455 55.510 54.000 0.093 0.000 0.829 132 D CB -0.155 40.700 40.800 0.092 0.000 0.961 132 D HN 0.316 nan 8.370 nan 0.000 0.460 133 L N 0.948 122.233 121.223 0.103 0.000 2.093 133 L HA -0.054 4.920 4.340 1.058 0.000 0.208 133 L C 2.156 179.051 176.870 0.042 0.000 1.085 133 L CA 1.444 56.319 54.840 0.058 0.000 0.755 133 L CB -0.631 41.438 42.059 0.017 0.000 0.904 133 L HN -0.060 nan 8.230 nan 0.000 0.435 134 A N -0.626 122.224 122.820 0.051 0.000 1.898 134 A HA -0.192 4.763 4.320 1.058 0.000 0.216 134 A C 2.066 179.668 177.584 0.030 0.000 1.181 134 A CA 1.708 53.748 52.037 0.005 0.000 0.620 134 A CB -0.693 18.303 19.000 -0.005 0.000 0.819 134 A HN 0.559 nan 8.150 nan 0.000 0.442 135 N N 0.306 119.061 118.700 0.092 0.000 2.223 135 N HA -0.064 5.311 4.740 1.058 0.000 0.185 135 N C 1.726 177.353 175.510 0.195 0.000 1.016 135 N CA 1.444 54.618 53.050 0.207 0.000 0.863 135 N CB -0.391 38.272 38.487 0.293 0.000 0.983 135 N HN 0.498 nan 8.380 nan 0.000 0.429 136 A N 0.543 123.447 122.820 0.139 0.000 1.935 136 A HA 0.053 5.008 4.320 1.058 0.000 0.214 136 A C 1.915 179.580 177.584 0.134 0.000 1.178 136 A CA 0.878 52.996 52.037 0.135 0.000 0.640 136 A CB -0.104 18.955 19.000 0.098 0.000 0.825 136 A HN 0.158 nan 8.150 nan 0.000 0.447 137 N N -0.225 118.528 118.700 0.089 0.000 2.395 137 N HA 0.139 5.514 4.740 1.058 0.000 0.175 137 N C 0.213 175.803 175.510 0.134 0.000 1.029 137 N CA 0.243 53.353 53.050 0.100 0.000 0.897 137 N CB -0.236 38.269 38.487 0.031 0.000 0.991 137 N HN 0.386 nan 8.380 nan 0.000 0.441 138 L N 3.123 124.343 121.223 -0.005 0.000 2.410 138 L HA 0.232 5.206 4.340 1.058 0.000 0.273 138 L C -1.831 174.961 176.870 -0.131 0.000 1.152 138 L CA -1.480 53.255 54.840 -0.175 0.000 0.855 138 L CB 0.349 42.149 42.059 -0.433 0.000 1.129 138 L HN -0.004 nan 8.230 nan 0.000 0.463 139 P HA 0.249 nan 4.420 nan 0.000 0.274 139 P C -1.065 175.731 177.300 -0.839 0.000 1.246 139 P CA -0.447 62.362 63.100 -0.484 0.000 0.795 139 P CB 1.369 33.042 31.700 -0.046 0.000 1.006 140 A N 2.253 124.023 122.820 -1.751 0.000 2.356 140 A HA 0.584 5.539 4.320 1.058 0.000 0.323 140 A C -1.724 175.293 177.584 -0.946 0.000 1.119 140 A CA -1.711 49.554 52.037 -1.287 0.000 0.790 140 A CB 0.832 18.789 19.000 -1.739 0.000 1.273 140 A HN 0.352 nan 8.150 nan 0.000 0.452 141 P HA -0.132 nan 4.420 nan 0.000 0.222 141 P C 0.736 178.061 177.300 0.043 0.000 1.147 141 P CA 1.289 64.300 63.100 -0.148 0.000 0.790 141 P CB -0.150 31.520 31.700 -0.050 0.000 0.780 142 F N -3.523 116.536 119.950 0.183 0.000 2.732 142 F HA 0.367 4.997 4.527 0.171 0.000 0.303 142 F C 0.606 176.637 175.800 0.385 0.000 1.110 142 F CA -1.547 56.616 58.000 0.273 0.000 1.355 142 F CB -1.290 37.848 39.000 0.230 0.000 1.081 142 F HN -0.363 nan 8.300 nan 0.000 0.565 143 F N 2.642 122.588 119.950 -0.007 0.000 2.506 143 F HA 0.260 5.427 4.527 1.067 0.000 0.351 143 F C 1.384 177.267 175.800 0.139 0.000 1.136 143 F CA -1.329 56.716 58.000 0.075 0.000 1.298 143 F CB 0.530 39.533 39.000 0.004 0.000 1.145 143 F HN 0.082 nan 8.300 nan 0.000 0.593 144 T N 0.836 115.540 114.554 0.250 0.000 2.788 144 T HA 0.246 5.231 4.350 1.058 0.000 0.280 144 T C 1.135 175.929 174.700 0.156 0.000 0.984 144 T CA -0.784 61.424 62.100 0.180 0.000 0.972 144 T CB 0.826 69.756 68.868 0.104 0.000 1.039 144 T HN 0.465 nan 8.240 nan 0.000 0.530 145 L N 1.414 122.710 121.223 0.121 0.000 2.046 145 L HA 0.157 5.132 4.340 1.058 0.000 0.208 145 L C -0.892 176.021 176.870 0.071 0.000 1.077 145 L CA 1.600 56.496 54.840 0.093 0.000 0.747 145 L CB -1.729 40.369 42.059 0.065 0.000 0.896 145 L HN 0.525 nan 8.230 nan 0.000 0.432 146 P HA -0.186 nan 4.420 nan 0.000 0.216 146 P C 1.473 178.788 177.300 0.025 0.000 1.150 146 P CA 1.521 64.639 63.100 0.030 0.000 0.837 146 P CB -0.027 31.682 31.700 0.014 0.000 0.786 147 Q N -1.042 118.756 119.800 -0.003 0.000 2.123 147 Q HA -0.068 4.907 4.340 1.058 0.000 0.199 147 Q C 2.158 178.234 176.000 0.126 0.000 0.966 147 Q CA 1.007 56.747 55.803 -0.106 0.000 0.845 147 Q CB -0.583 27.886 28.738 -0.448 0.000 0.907 147 Q HN 0.290 nan 8.270 nan 0.000 0.439 148 L N 0.610 121.985 121.223 0.254 0.000 2.017 148 L HA -0.211 4.764 4.340 1.058 0.000 0.208 148 L C 2.285 179.311 176.870 0.260 0.000 1.073 148 L CA 1.319 56.364 54.840 0.343 0.000 0.745 148 L CB -0.312 41.859 42.059 0.186 0.000 0.894 148 L HN 0.131 nan 8.230 nan 0.000 0.432 149 K N -0.193 120.286 120.400 0.132 0.000 2.057 149 K HA -0.184 4.771 4.320 1.058 0.000 0.207 149 K C 1.753 178.465 176.600 0.186 0.000 1.049 149 K CA 1.564 57.918 56.287 0.112 0.000 0.931 149 K CB -0.201 32.334 32.500 0.057 0.000 0.714 149 K HN 0.233 nan 8.250 nan 0.000 0.440 150 D N 0.376 120.866 120.400 0.151 0.000 2.123 150 D HA -0.151 5.124 4.640 1.058 0.000 0.196 150 D C 2.118 178.541 176.300 0.205 0.000 0.992 150 D CA 1.767 55.846 54.000 0.130 0.000 0.833 150 D CB -0.330 40.507 40.800 0.060 0.000 0.954 150 D HN 0.202 nan 8.370 nan 0.000 0.455 151 S N -0.168 115.731 115.700 0.331 0.000 2.368 151 S HA -0.170 4.935 4.470 1.058 0.000 0.225 151 S C 2.084 176.942 174.600 0.430 0.000 1.030 151 S CA 0.697 59.154 58.200 0.430 0.000 0.999 151 S CB -0.769 62.816 63.200 0.641 0.000 0.844 151 S HN 0.092 nan 8.310 nan 0.000 0.459 152 F N 2.382 122.494 119.950 0.270 0.000 2.113 152 F HA 0.191 5.347 4.527 1.048 0.000 0.297 152 F C 2.779 178.587 175.800 0.012 0.000 1.103 152 F CA 0.890 59.009 58.000 0.198 0.000 1.248 152 F CB -0.523 38.622 39.000 0.241 0.000 0.999 152 F HN 0.109 nan 8.300 nan 0.000 0.475 153 R N -0.175 120.459 120.500 0.225 0.000 2.096 153 R HA -0.206 4.768 4.340 1.058 0.000 0.235 153 R C 1.889 178.197 176.300 0.013 0.000 1.127 153 R CA 1.469 57.626 56.100 0.095 0.000 0.968 153 R CB -0.759 29.595 30.300 0.090 0.000 0.861 153 R HN 0.249 nan 8.270 nan 0.000 0.440 154 N N 0.744 119.454 118.700 0.016 0.000 2.205 154 N HA -0.138 5.237 4.740 1.058 0.000 0.186 154 N C 1.485 176.919 175.510 -0.126 0.000 1.015 154 N CA 1.480 54.510 53.050 -0.033 0.000 0.862 154 N CB 0.170 38.661 38.487 0.007 0.000 0.986 154 N HN 0.180 nan 8.380 nan 0.000 0.429 155 V N -4.700 115.067 119.914 -0.246 0.000 3.647 155 V HA 0.558 5.313 4.120 1.058 0.000 0.279 155 V C 1.246 177.165 176.094 -0.292 0.000 1.314 155 V CA 0.546 62.620 62.300 -0.376 0.000 1.125 155 V CB -0.066 31.277 31.823 -0.799 0.000 0.907 155 V HN 0.307 nan 8.190 nan 0.000 0.434 156 G N 0.634 109.324 108.800 -0.183 0.000 2.205 156 G HA2 -0.149 4.445 3.960 1.058 0.000 0.180 156 G HA3 -0.149 4.445 3.960 1.058 0.000 0.180 156 G C -0.137 174.725 174.900 -0.063 0.000 1.004 156 G CA -0.074 44.958 45.100 -0.114 0.000 0.670 156 G HN 0.472 nan 8.290 nan 0.000 0.496 157 L N 1.837 123.036 121.223 -0.040 0.000 2.314 157 L HA 0.405 5.379 4.340 1.058 0.000 0.275 157 L C 1.007 177.960 176.870 0.138 0.000 1.068 157 L CA -0.895 53.991 54.840 0.077 0.000 0.894 157 L CB 0.827 42.990 42.059 0.173 0.000 1.275 157 L HN -0.030 nan 8.230 nan 0.000 0.432 158 N N 1.733 120.484 118.700 0.085 0.000 2.354 158 N HA -0.001 5.373 4.740 1.058 0.000 0.179 158 N C 0.462 176.021 175.510 0.082 0.000 1.021 158 N CA 0.594 53.690 53.050 0.077 0.000 0.887 158 N CB 0.214 38.727 38.487 0.043 0.000 0.974 158 N HN 0.481 nan 8.380 nan 0.000 0.437 159 R N 0.393 120.946 120.500 0.089 0.000 2.438 159 R HA 0.237 5.211 4.340 1.058 0.000 0.287 159 R C 1.075 177.421 176.300 0.076 0.000 1.077 159 R CA -0.138 56.007 56.100 0.075 0.000 1.034 159 R CB 0.703 31.046 30.300 0.072 0.000 0.993 159 R HN -0.050 nan 8.270 nan 0.000 0.459 160 S N 0.916 116.643 115.700 0.044 0.000 2.419 160 S HA -0.170 4.934 4.470 1.058 0.000 0.233 160 S C 1.854 176.483 174.600 0.049 0.000 1.016 160 S CA 1.479 59.691 58.200 0.021 0.000 0.974 160 S CB -0.050 63.151 63.200 0.002 0.000 0.786 160 S HN 0.704 nan 8.310 nan 0.000 0.492 161 S N 1.291 117.043 115.700 0.086 0.000 2.402 161 S HA -0.143 4.961 4.470 1.058 0.000 0.229 161 S C 1.461 176.182 174.600 0.201 0.000 1.021 161 S CA 1.158 59.457 58.200 0.165 0.000 0.974 161 S CB -0.390 62.910 63.200 0.166 0.000 0.800 161 S HN 0.423 nan 8.310 nan 0.000 0.484 162 D N 1.205 121.702 120.400 0.161 0.000 2.084 162 D HA -0.096 5.179 4.640 1.058 0.000 0.194 162 D C 1.950 178.383 176.300 0.223 0.000 0.990 162 D CA 1.130 55.258 54.000 0.213 0.000 0.826 162 D CB -0.631 40.340 40.800 0.285 0.000 0.971 162 D HN 0.379 nan 8.370 nan 0.000 0.453 163 L N 0.923 122.152 121.223 0.010 0.000 1.994 163 L HA -0.154 4.821 4.340 1.058 0.000 0.208 163 L C 2.290 179.110 176.870 -0.083 0.000 1.071 163 L CA 1.452 56.044 54.840 -0.414 0.000 0.745 163 L CB -0.552 41.164 42.059 -0.571 0.000 0.892 163 L HN -0.124 nan 8.230 nan 0.000 0.431 164 V N 0.045 120.018 119.914 0.099 0.000 2.358 164 V HA -0.229 4.525 4.120 1.058 0.000 0.246 164 V C 2.776 179.203 176.094 0.555 0.000 1.047 164 V CA 1.555 64.034 62.300 0.299 0.000 1.035 164 V CB -1.421 30.545 31.823 0.239 0.000 0.658 164 V HN 0.606 nan 8.190 nan 0.000 0.452 165 A N -0.176 122.985 122.820 0.568 0.000 1.873 165 A HA -0.096 4.859 4.320 1.058 0.000 0.215 165 A C 2.195 180.117 177.584 0.563 0.000 1.186 165 A CA 1.573 53.965 52.037 0.593 0.000 0.616 165 A CB -0.524 18.675 19.000 0.331 0.000 0.823 165 A HN 0.487 nan 8.150 nan 0.000 0.442 166 L N -0.276 121.141 121.223 0.323 0.000 2.201 166 L HA -0.111 4.864 4.340 1.058 0.000 0.212 166 L C 2.543 179.444 176.870 0.051 0.000 1.105 166 L CA 1.129 56.102 54.840 0.222 0.000 0.775 166 L CB -0.301 41.856 42.059 0.164 0.000 0.913 166 L HN 0.278 nan 8.230 nan 0.000 0.440 167 S N 0.123 115.802 115.700 -0.035 0.000 2.469 167 S HA -0.091 5.014 4.470 1.058 0.000 0.238 167 S C 1.932 176.075 174.600 -0.761 0.000 0.998 167 S CA 0.926 58.904 58.200 -0.371 0.000 0.957 167 S CB -0.328 62.798 63.200 -0.123 0.000 0.764 167 S HN 0.618 nan 8.310 nan 0.000 0.514 168 G N 1.047 109.635 108.800 -0.353 0.000 2.625 168 G HA2 0.020 4.615 3.960 1.058 0.000 0.214 168 G HA3 0.020 4.615 3.960 1.058 0.000 0.214 168 G C 1.243 175.787 174.900 -0.592 0.000 1.132 168 G CA 0.556 45.275 45.100 -0.634 0.000 0.782 168 G HN 0.547 nan 8.290 nan 0.000 0.538 169 G N -0.408 108.196 108.800 -0.327 0.000 2.498 169 G HA2 -0.128 4.466 3.960 1.058 0.000 0.219 169 G HA3 -0.128 4.466 3.960 1.058 0.000 0.219 169 G C 1.105 175.934 174.900 -0.117 0.000 1.119 169 G CA 0.264 45.326 45.100 -0.063 0.000 0.766 169 G HN 0.682 nan 8.290 nan 0.000 0.552 170 H N -0.531 118.176 119.070 -0.606 0.000 2.592 170 H HA 0.131 5.319 4.556 1.054 0.000 0.291 170 H C 2.027 177.191 175.328 -0.274 0.000 1.052 170 H CA 0.230 55.903 56.048 -0.625 0.000 1.175 170 H CB 0.485 29.781 29.762 -0.776 0.000 1.378 170 H HN 0.252 nan 8.280 nan 0.000 0.576 171 T N 0.657 115.056 114.554 -0.258 0.000 3.113 171 T HA -0.019 4.966 4.350 1.058 0.000 0.256 171 T C -0.116 174.623 174.700 0.066 0.000 1.131 171 T CA 0.179 62.155 62.100 -0.206 0.000 1.074 171 T CB -0.061 68.447 68.868 -0.600 0.000 0.944 171 T HN 0.335 nan 8.240 nan 0.000 0.516 172 F N -1.559 118.382 119.950 -0.015 0.000 2.789 172 F HA 0.722 5.883 4.527 1.057 0.000 0.319 172 F C 0.059 175.935 175.800 0.126 0.000 1.168 172 F CA -1.802 56.245 58.000 0.078 0.000 0.934 172 F CB 0.771 39.826 39.000 0.091 0.000 1.375 172 F HN 0.137 nan 8.300 nan 0.000 0.480 173 G N 1.307 110.174 108.800 0.111 0.000 2.710 173 G HA2 0.202 4.797 3.960 1.058 0.000 0.668 173 G HA3 0.202 4.797 3.960 1.058 0.000 0.668 173 G C -1.693 173.356 174.900 0.249 0.000 1.320 173 G CA -0.756 44.362 45.100 0.030 0.000 0.860 173 G HN 0.783 nan 8.290 nan 0.000 0.538 174 K N 0.028 120.554 120.400 0.210 0.000 2.281 174 K HA 0.683 5.638 4.320 1.058 0.000 0.242 174 K C -0.246 176.431 176.600 0.127 0.000 0.971 174 K CA -1.005 55.365 56.287 0.138 0.000 0.834 174 K CB 2.127 34.664 32.500 0.061 0.000 1.181 174 K HN 0.793 nan 8.250 nan 0.000 0.435 175 N N 0.630 119.252 118.700 -0.129 0.000 2.260 175 N HA 0.108 5.482 4.740 1.058 0.000 0.293 175 N C -1.365 174.130 175.510 -0.025 0.000 1.058 175 N CA -0.385 52.564 53.050 -0.168 0.000 0.824 175 N CB 1.485 39.496 38.487 -0.793 0.000 1.551 175 N HN 0.299 nan 8.380 nan 0.000 0.475 176 Q N 1.750 121.637 119.800 0.145 0.000 2.340 176 Q HA 0.193 5.167 4.340 1.058 0.000 0.249 176 Q C 0.655 176.629 176.000 -0.043 0.000 0.957 176 Q CA -0.542 55.273 55.803 0.019 0.000 0.882 176 Q CB 1.060 29.756 28.738 -0.069 0.000 1.235 176 Q HN 0.747 nan 8.270 nan 0.000 0.439 177 c N 1.659 120.216 118.600 -0.072 0.000 2.403 177 c HA -0.212 4.992 4.570 1.058 0.000 0.277 177 c C 2.456 176.497 174.090 -0.080 0.000 1.248 177 c CA 1.310 57.604 56.329 -0.059 0.000 1.762 177 c CB -1.175 41.311 42.510 -0.039 0.000 2.014 177 c HN 0.957 nan 8.230 nan 0.000 0.486 178 R N 0.340 120.716 120.500 -0.207 0.000 2.133 178 R HA -0.188 4.787 4.340 1.058 0.000 0.247 178 R C 1.564 177.739 176.300 -0.209 0.000 1.151 178 R CA 2.141 58.072 56.100 -0.282 0.000 0.971 178 R CB -1.003 28.997 30.300 -0.501 0.000 0.866 178 R HN 0.414 nan 8.270 nan 0.000 0.447 179 F N 1.512 121.503 119.950 0.069 0.000 2.748 179 F HA 0.186 5.262 4.527 0.915 0.000 0.299 179 F C 1.869 177.725 175.800 0.094 0.000 1.154 179 F CA 0.098 58.159 58.000 0.102 0.000 1.446 179 F CB 0.005 39.056 39.000 0.086 0.000 1.112 179 F HN 0.155 nan 8.300 nan 0.000 0.584 180 I N -5.108 115.566 120.570 0.173 0.000 4.338 180 I HA 0.102 4.907 4.170 1.058 0.000 0.329 180 I C 1.573 177.736 176.117 0.077 0.000 1.378 180 I CA 0.027 61.391 61.300 0.107 0.000 1.170 180 I CB -0.065 37.937 38.000 0.003 0.000 1.206 180 I HN -0.197 nan 8.210 nan 0.000 0.432 181 M N 2.684 122.349 119.600 0.108 0.000 2.144 181 M HA -0.177 4.938 4.480 1.058 0.000 0.260 181 M C 1.964 178.378 176.300 0.190 0.000 1.067 181 M CA 2.085 57.485 55.300 0.166 0.000 1.095 181 M CB -1.157 31.537 32.600 0.157 0.000 1.365 181 M HN 0.579 nan 8.290 nan 0.000 0.406 182 D N 0.003 120.517 120.400 0.190 0.000 2.117 182 D HA -0.190 5.085 4.640 1.058 0.000 0.198 182 D C 1.916 178.386 176.300 0.284 0.000 0.982 182 D CA 1.223 55.363 54.000 0.234 0.000 0.828 182 D CB -0.712 40.229 40.800 0.236 0.000 0.967 182 D HN 0.377 nan 8.370 nan 0.000 0.464 183 R N 0.073 120.711 120.500 0.231 0.000 2.120 183 R HA 0.039 5.013 4.340 1.058 0.000 0.234 183 R C 2.619 178.843 176.300 -0.127 0.000 1.123 183 R CA 0.800 56.910 56.100 0.018 0.000 0.975 183 R CB -0.236 30.007 30.300 -0.095 0.000 0.866 183 R HN 0.310 nan 8.270 nan 0.000 0.446 184 L N -1.453 119.641 121.223 -0.215 0.000 2.209 184 L HA -0.044 4.931 4.340 1.058 0.000 0.207 184 L C 1.256 177.676 176.870 -0.751 0.000 1.094 184 L CA 1.107 55.603 54.840 -0.575 0.000 0.790 184 L CB -0.041 41.494 42.059 -0.874 0.000 0.932 184 L HN 0.169 nan 8.230 nan 0.000 0.447 185 Y N -2.401 117.922 120.300 0.040 0.000 2.494 185 Y HA 0.244 5.425 4.550 1.052 0.000 0.271 185 Y C 0.539 176.474 175.900 0.059 0.000 1.113 185 Y CA -0.728 57.394 58.100 0.037 0.000 1.240 185 Y CB 0.513 38.985 38.460 0.020 0.000 1.268 185 Y HN 0.043 nan 8.280 nan 0.000 0.510 186 N N 0.191 119.020 118.700 0.216 0.000 2.827 186 N HA 0.094 5.468 4.740 1.058 0.000 0.240 186 N C -2.010 173.612 175.510 0.186 0.000 1.352 186 N CA -0.301 52.849 53.050 0.168 0.000 0.760 186 N CB -0.073 38.488 38.487 0.124 0.000 1.426 186 N HN 0.003 nan 8.380 nan 0.000 0.561 187 F N 2.977 122.949 119.950 0.037 0.000 2.420 187 F HA 0.391 5.547 4.527 1.050 0.000 0.352 187 F C 1.292 177.113 175.800 0.035 0.000 1.108 187 F CA 0.111 58.134 58.000 0.037 0.000 1.162 187 F CB 0.959 39.977 39.000 0.031 0.000 1.118 187 F HN 0.516 nan 8.300 nan 0.000 0.510 188 S N 5.607 120.965 115.700 -0.570 0.000 3.559 188 S HA -0.296 4.809 4.470 1.058 0.000 0.369 188 S C 0.501 175.005 174.600 -0.160 0.000 0.987 188 S CA 0.938 58.886 58.200 -0.420 0.000 1.187 188 S CB -1.634 61.267 63.200 -0.498 0.000 0.914 188 S HN 0.977 nan 8.310 nan 0.000 0.480 189 N N -1.408 117.236 118.700 -0.093 0.000 2.714 189 N HA -0.219 5.156 4.740 1.058 0.000 0.250 189 N C 0.740 176.247 175.510 -0.004 0.000 1.117 189 N CA 1.545 54.574 53.050 -0.036 0.000 0.719 189 N CB -2.030 36.429 38.487 -0.046 0.000 1.081 189 N HN 0.951 nan 8.380 nan 0.000 0.557 190 T N -4.340 110.228 114.554 0.023 0.000 3.065 190 T HA 0.332 5.316 4.350 1.058 0.000 0.252 190 T C 1.510 176.245 174.700 0.057 0.000 1.099 190 T CA 1.108 63.236 62.100 0.047 0.000 1.063 190 T CB 0.502 69.419 68.868 0.083 0.000 0.948 190 T HN 0.616 nan 8.240 nan 0.000 0.506 191 G N 1.154 109.993 108.800 0.065 0.000 2.155 191 G HA2 -0.204 4.391 3.960 1.058 0.000 0.257 191 G HA3 -0.204 4.391 3.960 1.058 0.000 0.257 191 G C -0.131 174.819 174.900 0.085 0.000 0.983 191 G CA 0.570 45.711 45.100 0.069 0.000 0.676 191 G HN 0.650 nan 8.290 nan 0.000 0.528 192 L N 0.417 121.699 121.223 0.099 0.000 2.327 192 L HA 0.606 5.581 4.340 1.058 0.000 0.258 192 L C -2.004 174.928 176.870 0.104 0.000 1.024 192 L CA -2.699 52.195 54.840 0.089 0.000 0.825 192 L CB 2.499 44.601 42.059 0.072 0.000 1.386 192 L HN -0.133 nan 8.230 nan 0.000 0.417 193 P HA -0.005 nan 4.420 nan 0.000 0.274 193 P C -1.121 176.154 177.300 -0.041 0.000 1.246 193 P CA -0.281 62.806 63.100 -0.021 0.000 0.795 193 P CB 0.623 32.264 31.700 -0.099 0.000 1.006 194 D N 1.935 122.202 120.400 -0.223 0.000 2.412 194 D HA -0.000 5.274 4.640 1.058 0.000 0.257 194 D C -1.049 175.099 176.300 -0.253 0.000 1.217 194 D CA -1.819 51.864 54.000 -0.530 0.000 0.897 194 D CB 0.293 40.474 40.800 -1.031 0.000 1.132 194 D HN 0.193 nan 8.370 nan 0.000 0.493 195 P HA -0.121 nan 4.420 nan 0.000 0.225 195 P C 0.865 178.126 177.300 -0.065 0.000 1.148 195 P CA 0.940 64.003 63.100 -0.062 0.000 0.779 195 P CB -0.091 31.605 31.700 -0.007 0.000 0.780 196 T N -3.476 111.015 114.554 -0.105 0.000 3.169 196 T HA 0.159 5.143 4.350 1.058 0.000 0.250 196 T C 0.543 175.211 174.700 -0.053 0.000 1.111 196 T CA -0.365 61.701 62.100 -0.056 0.000 1.010 196 T CB -0.579 68.264 68.868 -0.041 0.000 0.984 196 T HN -0.088 nan 8.240 nan 0.000 0.537 197 L N 2.984 124.155 121.223 -0.087 0.000 2.272 197 L HA 0.438 5.413 4.340 1.058 0.000 0.289 197 L C -0.051 176.812 176.870 -0.012 0.000 1.032 197 L CA -0.970 53.840 54.840 -0.050 0.000 0.810 197 L CB 0.862 42.854 42.059 -0.112 0.000 1.205 197 L HN 0.155 nan 8.230 nan 0.000 0.422 198 N N 2.469 121.192 118.700 0.038 0.000 2.294 198 N HA -0.140 5.235 4.740 1.058 0.000 0.263 198 N C 0.940 176.475 175.510 0.041 0.000 1.281 198 N CA 0.947 54.021 53.050 0.040 0.000 0.846 198 N CB 1.041 39.557 38.487 0.048 0.000 1.061 198 N HN 0.896 nan 8.380 nan 0.000 0.478 199 T N 0.623 115.185 114.554 0.013 0.000 2.881 199 T HA -0.119 4.866 4.350 1.058 0.000 0.270 199 T C 1.669 176.378 174.700 0.015 0.000 1.068 199 T CA 1.641 63.742 62.100 0.001 0.000 1.131 199 T CB -0.281 68.584 68.868 -0.004 0.000 0.871 199 T HN 0.508 nan 8.240 nan 0.000 0.479 200 T N 0.585 115.161 114.554 0.037 0.000 2.812 200 T HA 0.010 4.994 4.350 1.058 0.000 0.264 200 T C 1.451 176.211 174.700 0.099 0.000 1.042 200 T CA 0.976 63.104 62.100 0.047 0.000 1.140 200 T CB -0.524 68.365 68.868 0.036 0.000 0.870 200 T HN 0.437 nan 8.240 nan 0.000 0.445 201 Y N 1.880 122.150 120.300 -0.050 0.000 2.293 201 Y HA 0.026 5.211 4.550 1.058 0.000 0.291 201 Y C 2.035 177.896 175.900 -0.065 0.000 1.137 201 Y CA 0.036 58.102 58.100 -0.056 0.000 1.202 201 Y CB -0.725 37.697 38.460 -0.064 0.000 0.990 201 Y HN 0.105 nan 8.280 nan 0.000 0.537 202 L N 0.395 121.590 121.223 -0.046 0.000 2.012 202 L HA -0.252 4.723 4.340 1.058 0.000 0.210 202 L C 2.073 178.851 176.870 -0.153 0.000 1.073 202 L CA 1.986 56.730 54.840 -0.161 0.000 0.748 202 L CB -0.957 41.035 42.059 -0.112 0.000 0.891 202 L HN 0.113 nan 8.230 nan 0.000 0.431 203 Q N -0.502 119.255 119.800 -0.071 0.000 2.050 203 Q HA -0.153 4.822 4.340 1.058 0.000 0.202 203 Q C 2.260 178.230 176.000 -0.050 0.000 0.980 203 Q CA 2.416 58.192 55.803 -0.044 0.000 0.840 203 Q CB -1.112 27.621 28.738 -0.008 0.000 0.898 203 Q HN 0.565 nan 8.270 nan 0.000 0.424 204 T N 1.079 115.608 114.554 -0.041 0.000 2.684 204 T HA -0.107 4.877 4.350 1.058 0.000 0.267 204 T C 1.845 176.479 174.700 -0.111 0.000 1.036 204 T CA 1.145 63.224 62.100 -0.034 0.000 1.148 204 T CB -0.324 68.578 68.868 0.057 0.000 0.863 204 T HN 0.170 nan 8.240 nan 0.000 0.436 205 L N 0.230 121.301 121.223 -0.254 0.000 2.083 205 L HA -0.053 4.922 4.340 1.058 0.000 0.209 205 L C 2.866 179.642 176.870 -0.157 0.000 1.083 205 L CA 1.273 55.943 54.840 -0.283 0.000 0.752 205 L CB -0.477 41.301 42.059 -0.468 0.000 0.899 205 L HN 0.160 nan 8.230 nan 0.000 0.433 206 R N -0.146 120.273 120.500 -0.135 0.000 2.115 206 R HA -0.090 4.884 4.340 1.058 0.000 0.230 206 R C 2.337 178.668 176.300 0.051 0.000 1.111 206 R CA 1.105 57.193 56.100 -0.020 0.000 0.976 206 R CB -0.490 29.799 30.300 -0.018 0.000 0.870 206 R HN 0.419 nan 8.270 nan 0.000 0.445 207 G N 0.518 109.319 108.800 0.003 0.000 2.421 207 G HA2 -0.161 4.433 3.960 1.058 0.000 0.217 207 G HA3 -0.161 4.433 3.960 1.058 0.000 0.217 207 G C 1.354 176.258 174.900 0.006 0.000 1.143 207 G CA 0.218 45.326 45.100 0.012 0.000 0.784 207 G HN 0.135 nan 8.290 nan 0.000 0.541 208 L N -0.365 120.851 121.223 -0.013 0.000 2.270 208 L HA 0.161 5.135 4.340 1.058 0.000 0.210 208 L C 0.517 177.383 176.870 -0.005 0.000 1.104 208 L CA 0.166 54.996 54.840 -0.016 0.000 0.804 208 L CB 0.246 42.281 42.059 -0.040 0.000 0.937 208 L HN 0.123 nan 8.230 nan 0.000 0.450 209 c N 1.025 119.633 118.600 0.014 0.000 3.335 209 c HA 0.340 5.545 4.570 1.058 0.000 0.217 209 c C -2.095 172.083 174.090 0.147 0.000 1.330 209 c CA -1.571 54.789 56.329 0.051 0.000 1.470 209 c CB -0.212 42.319 42.510 0.035 0.000 1.806 209 c HN 0.104 nan 8.230 nan 0.000 0.468 210 P HA 0.066 nan 4.420 nan 0.000 0.272 210 P C -0.053 177.196 177.300 -0.085 0.000 1.223 210 P CA 0.059 63.194 63.100 0.058 0.000 0.784 210 P CB 1.142 32.844 31.700 0.004 0.000 0.923 211 L N 2.891 123.880 121.223 -0.390 0.000 2.490 211 L HA -0.034 4.940 4.340 1.058 0.000 0.274 211 L C 1.003 177.730 176.870 -0.238 0.000 1.201 211 L CA 0.641 55.157 54.840 -0.540 0.000 0.869 211 L CB -0.788 40.797 42.059 -0.789 0.000 1.123 211 L HN 0.626 nan 8.230 nan 0.000 0.484 212 N N 1.317 119.916 118.700 -0.167 0.000 2.800 212 N HA -0.172 5.202 4.740 1.058 0.000 0.250 212 N C 0.330 175.798 175.510 -0.070 0.000 1.078 212 N CA 0.305 53.295 53.050 -0.100 0.000 0.804 212 N CB -0.898 37.531 38.487 -0.097 0.000 1.135 212 N HN 0.808 nan 8.380 nan 0.000 0.565 213 G N 0.505 109.267 108.800 -0.063 0.000 2.531 213 G HA2 0.218 4.812 3.960 1.058 0.000 0.281 213 G HA3 0.218 4.812 3.960 1.058 0.000 0.281 213 G C -0.219 174.662 174.900 -0.032 0.000 1.382 213 G CA -0.433 44.644 45.100 -0.039 0.000 1.045 213 G HN 0.293 nan 8.290 nan 0.000 0.533 214 N N 0.146 118.831 118.700 -0.025 0.000 2.406 214 N HA 0.043 5.417 4.740 1.058 0.000 0.265 214 N C 1.397 176.888 175.510 -0.033 0.000 1.203 214 N CA -0.422 52.613 53.050 -0.025 0.000 0.945 214 N CB 0.211 38.687 38.487 -0.019 0.000 1.165 214 N HN 0.324 nan 8.380 nan 0.000 0.485 215 L N 2.314 123.510 121.223 -0.045 0.000 2.362 215 L HA -0.083 4.891 4.340 1.058 0.000 0.219 215 L C 1.799 178.614 176.870 -0.091 0.000 1.134 215 L CA 0.616 55.413 54.840 -0.071 0.000 0.807 215 L CB -0.104 41.904 42.059 -0.085 0.000 0.927 215 L HN 0.532 nan 8.230 nan 0.000 0.447 216 S N -0.188 115.476 115.700 -0.061 0.000 2.593 216 S HA 0.216 5.321 4.470 1.058 0.000 0.217 216 S C 1.075 175.658 174.600 -0.029 0.000 0.966 216 S CA -0.029 58.142 58.200 -0.048 0.000 0.914 216 S CB -0.057 63.129 63.200 -0.023 0.000 0.776 216 S HN 0.365 nan 8.310 nan 0.000 0.523 217 A N 1.706 124.509 122.820 -0.029 0.000 2.531 217 A HA 0.387 5.341 4.320 1.058 0.000 0.236 217 A C 0.003 177.574 177.584 -0.021 0.000 1.062 217 A CA 0.128 52.153 52.037 -0.020 0.000 0.760 217 A CB -0.041 18.948 19.000 -0.019 0.000 0.995 217 A HN 0.462 nan 8.150 nan 0.000 0.501 218 L N 2.480 123.696 121.223 -0.012 0.000 2.322 218 L HA 0.650 5.625 4.340 1.058 0.000 0.279 218 L C -0.022 176.831 176.870 -0.027 0.000 1.036 218 L CA -0.633 54.199 54.840 -0.014 0.000 0.807 218 L CB 1.418 43.480 42.059 0.005 0.000 1.226 218 L HN 0.519 nan 8.230 nan 0.000 0.433 219 V N 1.764 121.643 119.914 -0.058 0.000 2.823 219 V HA 0.398 5.153 4.120 1.058 0.000 0.312 219 V C -0.887 175.157 176.094 -0.084 0.000 1.072 219 V CA -0.686 61.573 62.300 -0.068 0.000 0.937 219 V CB 2.510 34.271 31.823 -0.104 0.000 1.013 219 V HN 0.673 nan 8.190 nan 0.000 0.430 220 D N 4.044 124.435 120.400 -0.015 0.000 2.390 220 D HA 0.133 5.408 4.640 1.058 0.000 0.249 220 D C 0.527 176.852 176.300 0.041 0.000 1.144 220 D CA 0.326 54.353 54.000 0.045 0.000 0.880 220 D CB 1.325 42.179 40.800 0.090 0.000 1.182 220 D HN 0.532 nan 8.370 nan 0.000 0.451 221 F N 0.556 120.548 119.950 0.071 0.000 2.186 221 F HA -0.147 5.006 4.527 1.044 0.000 0.299 221 F C 1.370 177.242 175.800 0.120 0.000 1.090 221 F CA 0.951 58.998 58.000 0.079 0.000 1.307 221 F CB 0.244 39.278 39.000 0.057 0.000 1.019 221 F HN 0.202 nan 8.300 nan 0.000 0.489 222 D N 0.175 120.752 120.400 0.295 0.000 2.453 222 D HA 0.136 5.411 4.640 1.058 0.000 0.238 222 D C 0.937 177.292 176.300 0.092 0.000 1.088 222 D CA -0.241 53.860 54.000 0.169 0.000 0.854 222 D CB 0.816 41.705 40.800 0.149 0.000 1.076 222 D HN 0.243 nan 8.370 nan 0.000 0.533 223 L N 1.935 123.174 121.223 0.028 0.000 2.362 223 L HA 0.113 5.087 4.340 1.058 0.000 0.219 223 L C 1.672 178.526 176.870 -0.026 0.000 1.134 223 L CA 0.435 55.274 54.840 -0.001 0.000 0.807 223 L CB 0.092 42.091 42.059 -0.100 0.000 0.927 223 L HN 0.137 nan 8.230 nan 0.000 0.447 224 R N 0.887 121.362 120.500 -0.041 0.000 2.052 224 R HA 0.052 5.027 4.340 1.058 0.000 0.224 224 R C 0.453 176.753 176.300 0.000 0.000 1.149 224 R CA 1.518 57.596 56.100 -0.037 0.000 0.962 224 R CB -0.127 30.136 30.300 -0.061 0.000 0.856 224 R HN 0.546 nan 8.270 nan 0.000 0.433 225 T N -1.860 112.705 114.554 0.019 0.000 3.226 225 T HA 0.306 5.291 4.350 1.058 0.000 0.378 225 T C -2.494 172.258 174.700 0.086 0.000 1.380 225 T CA -1.837 60.290 62.100 0.045 0.000 1.396 225 T CB 1.657 70.546 68.868 0.036 0.000 1.044 225 T HN -0.162 nan 8.240 nan 0.000 0.586 226 P HA -0.156 nan 4.420 nan 0.000 0.217 226 P C 1.468 178.890 177.300 0.202 0.000 1.148 226 P CA 1.562 64.747 63.100 0.143 0.000 0.834 226 P CB 0.068 31.831 31.700 0.106 0.000 0.783 227 T N -6.044 108.625 114.554 0.191 0.000 3.043 227 T HA 0.296 5.281 4.350 1.058 0.000 0.272 227 T C 0.430 175.313 174.700 0.306 0.000 0.990 227 T CA -0.222 62.034 62.100 0.260 0.000 0.897 227 T CB -0.371 68.598 68.868 0.168 0.000 1.111 227 T HN -0.090 nan 8.240 nan 0.000 0.529 228 I N 1.820 122.511 120.570 0.201 0.000 2.359 228 I HA 0.428 5.233 4.170 1.058 0.000 0.294 228 I C -0.717 175.419 176.117 0.032 0.000 0.987 228 I CA -1.290 60.095 61.300 0.142 0.000 1.225 228 I CB 1.474 39.535 38.000 0.102 0.000 1.366 228 I HN 0.106 nan 8.210 nan 0.000 0.466 229 F N 7.586 127.434 119.950 -0.172 0.000 2.439 229 F HA 0.208 5.368 4.527 1.056 0.000 0.356 229 F C -0.067 175.728 175.800 -0.008 0.000 1.161 229 F CA -0.082 57.697 58.000 -0.369 0.000 1.151 229 F CB -0.197 38.451 39.000 -0.586 0.000 1.222 229 F HN 0.557 nan 8.300 nan 0.000 0.558 230 D N 2.488 122.796 120.400 -0.153 0.000 2.812 230 D HA 0.137 5.412 4.640 1.058 0.000 0.318 230 D C -0.171 176.168 176.300 0.065 0.000 1.234 230 D CA -0.746 53.348 54.000 0.157 0.000 0.989 230 D CB 0.142 40.996 40.800 0.090 0.000 1.442 230 D HN 0.242 nan 8.370 nan 0.000 0.537 231 N N -0.350 118.410 118.700 0.100 0.000 2.383 231 N HA -0.059 5.315 4.740 1.058 0.000 0.192 231 N C 0.547 176.035 175.510 -0.038 0.000 1.141 231 N CA -0.058 52.973 53.050 -0.031 0.000 0.851 231 N CB 0.026 38.542 38.487 0.050 0.000 0.976 231 N HN 0.189 nan 8.380 nan 0.000 0.465 232 K N 0.527 120.888 120.400 -0.066 0.000 2.211 232 K HA -0.181 4.774 4.320 1.058 0.000 0.204 232 K C 1.380 177.905 176.600 -0.125 0.000 1.047 232 K CA 0.668 56.908 56.287 -0.078 0.000 0.935 232 K CB -0.792 31.671 32.500 -0.062 0.000 0.728 232 K HN 0.417 nan 8.250 nan 0.000 0.452 233 Y N 0.807 120.902 120.300 -0.342 0.000 2.151 233 Y HA -0.327 4.855 4.550 1.053 0.000 0.284 233 Y C 1.807 177.403 175.900 -0.507 0.000 1.166 233 Y CA 1.700 59.523 58.100 -0.461 0.000 1.163 233 Y CB -0.428 37.617 38.460 -0.691 0.000 0.974 233 Y HN 0.025 nan 8.280 nan 0.000 0.511 234 Y N -1.341 118.813 120.300 -0.245 0.000 2.373 234 Y HA -0.112 5.074 4.550 1.060 0.000 0.293 234 Y C 2.478 178.177 175.900 -0.335 0.000 1.129 234 Y CA 1.169 59.084 58.100 -0.309 0.000 1.226 234 Y CB -0.752 37.615 38.460 -0.155 0.000 1.000 234 Y HN -0.023 nan 8.280 nan 0.000 0.549 235 V N 0.496 120.324 119.914 -0.143 0.000 2.427 235 V HA -0.275 4.479 4.120 1.058 0.000 0.248 235 V C 1.830 177.761 176.094 -0.271 0.000 1.051 235 V CA 1.807 63.999 62.300 -0.180 0.000 1.048 235 V CB -0.528 31.218 31.823 -0.128 0.000 0.666 235 V HN 0.468 nan 8.190 nan 0.000 0.456 236 N N 0.606 119.121 118.700 -0.308 0.000 2.084 236 N HA -0.110 5.264 4.740 1.058 0.000 0.190 236 N C 1.837 177.114 175.510 -0.389 0.000 1.030 236 N CA 1.382 54.228 53.050 -0.339 0.000 0.849 236 N CB -0.510 37.774 38.487 -0.338 0.000 1.012 236 N HN 0.387 nan 8.380 nan 0.000 0.423 237 L N 1.363 122.293 121.223 -0.488 0.000 2.042 237 L HA -0.152 4.823 4.340 1.058 0.000 0.210 237 L C 1.987 178.402 176.870 -0.758 0.000 1.076 237 L CA 1.302 55.838 54.840 -0.506 0.000 0.749 237 L CB -0.562 41.206 42.059 -0.486 0.000 0.893 237 L HN 0.224 nan 8.230 nan 0.000 0.432 238 E N 0.211 119.879 120.200 -0.887 0.000 2.265 238 E HA -0.193 4.792 4.350 1.058 0.000 0.196 238 E C 1.226 177.519 176.600 -0.513 0.000 0.996 238 E CA 0.898 56.641 56.400 -1.095 0.000 0.832 238 E CB 0.008 29.346 29.700 -0.603 0.000 0.756 238 E HN 0.602 nan 8.360 nan 0.000 0.491 239 E N 0.313 120.303 120.200 -0.351 0.000 2.465 239 E HA 0.018 5.002 4.350 1.058 0.000 0.195 239 E C -0.328 176.186 176.600 -0.142 0.000 1.028 239 E CA -0.102 56.181 56.400 -0.196 0.000 0.899 239 E CB 0.601 30.188 29.700 -0.189 0.000 1.032 239 E HN 0.064 nan 8.360 nan 0.000 0.468 240 Q N -0.140 119.573 119.800 -0.146 0.000 2.502 240 Q HA -0.209 4.766 4.340 1.058 0.000 0.273 240 Q C -0.002 175.969 176.000 -0.047 0.000 1.127 240 Q CA 0.931 56.703 55.803 -0.053 0.000 0.952 240 Q CB -2.099 26.641 28.738 0.003 0.000 1.333 240 Q HN 0.368 nan 8.270 nan 0.000 0.494 241 K N -0.129 120.190 120.400 -0.135 0.000 2.514 241 K HA 0.272 5.227 4.320 1.058 0.000 0.207 241 K C 0.860 177.419 176.600 -0.068 0.000 1.035 241 K CA 0.369 56.566 56.287 -0.150 0.000 1.113 241 K CB 0.894 33.108 32.500 -0.477 0.000 0.846 241 K HN 0.260 nan 8.250 nan 0.000 0.491 242 G N 1.041 109.805 108.800 -0.060 0.000 2.398 242 G HA2 0.048 4.642 3.960 1.058 0.000 0.246 242 G HA3 0.048 4.642 3.960 1.058 0.000 0.246 242 G C 0.707 175.681 174.900 0.123 0.000 1.289 242 G CA -0.432 44.645 45.100 -0.038 0.000 0.869 242 G HN 0.125 nan 8.290 nan 0.000 0.543 243 L N 3.187 124.518 121.223 0.180 0.000 2.007 243 L HA 0.211 5.185 4.340 1.058 0.000 0.205 243 L C 1.577 178.482 176.870 0.058 0.000 1.073 243 L CA 1.286 56.196 54.840 0.116 0.000 0.744 243 L CB -0.473 41.583 42.059 -0.004 0.000 0.898 243 L HN 0.654 nan 8.230 nan 0.000 0.435 244 I N -3.204 117.447 120.570 0.136 0.000 2.783 244 I HA 0.209 5.014 4.170 1.058 0.000 0.312 244 I C 1.293 177.508 176.117 0.164 0.000 0.988 244 I CA -0.565 60.823 61.300 0.147 0.000 1.182 244 I CB 0.946 39.063 38.000 0.195 0.000 1.368 244 I HN 0.312 nan 8.210 nan 0.000 0.511 245 Q N 2.423 122.330 119.800 0.178 0.000 2.077 245 Q HA -0.229 4.746 4.340 1.058 0.000 0.206 245 Q C 1.978 178.098 176.000 0.200 0.000 0.989 245 Q CA 3.304 59.224 55.803 0.195 0.000 0.853 245 Q CB -0.094 28.842 28.738 0.330 0.000 0.907 245 Q HN 0.959 nan 8.270 nan 0.000 0.418 246 S N 0.123 115.950 115.700 0.211 0.000 2.419 246 S HA -0.174 4.931 4.470 1.058 0.000 0.235 246 S C 1.258 175.983 174.600 0.208 0.000 1.019 246 S CA 1.284 59.604 58.200 0.200 0.000 0.982 246 S CB -0.248 63.055 63.200 0.172 0.000 0.789 246 S HN 0.416 nan 8.310 nan 0.000 0.490 247 D N 1.420 121.968 120.400 0.248 0.000 2.085 247 D HA -0.045 5.229 4.640 1.058 0.000 0.199 247 D C 2.149 178.525 176.300 0.126 0.000 0.981 247 D CA 1.265 55.421 54.000 0.261 0.000 0.834 247 D CB -0.611 40.376 40.800 0.311 0.000 0.992 247 D HN 0.361 nan 8.370 nan 0.000 0.457 248 Q N 0.887 120.745 119.800 0.098 0.000 2.226 248 Q HA -0.125 4.849 4.340 1.058 0.000 0.204 248 Q C 1.690 177.761 176.000 0.119 0.000 0.975 248 Q CA 1.063 56.911 55.803 0.075 0.000 0.866 248 Q CB -0.084 28.684 28.738 0.049 0.000 0.915 248 Q HN 0.197 nan 8.270 nan 0.000 0.440 249 E N -0.147 120.129 120.200 0.126 0.000 2.209 249 E HA -0.157 4.827 4.350 1.058 0.000 0.196 249 E C 1.840 178.506 176.600 0.109 0.000 0.993 249 E CA 0.830 57.302 56.400 0.121 0.000 0.819 249 E CB -0.136 29.648 29.700 0.140 0.000 0.745 249 E HN 0.463 nan 8.360 nan 0.000 0.477 250 L N -0.711 120.589 121.223 0.129 0.000 2.191 250 L HA -0.132 4.843 4.340 1.058 0.000 0.212 250 L C 2.201 179.169 176.870 0.162 0.000 1.103 250 L CA 0.900 55.818 54.840 0.129 0.000 0.769 250 L CB -0.249 41.908 42.059 0.165 0.000 0.908 250 L HN 0.056 nan 8.230 nan 0.000 0.438 251 F N -1.090 118.858 119.950 -0.002 0.000 2.602 251 F HA 0.085 5.244 4.527 1.055 0.000 0.284 251 F C 2.153 177.943 175.800 -0.016 0.000 1.111 251 F CA 0.423 58.411 58.000 -0.020 0.000 1.405 251 F CB 0.399 39.376 39.000 -0.040 0.000 1.121 251 F HN -0.177 nan 8.300 nan 0.000 0.603 252 S N -1.051 114.683 115.700 0.056 0.000 2.512 252 S HA 0.106 5.210 4.470 1.058 0.000 0.216 252 S C 0.709 175.297 174.600 -0.021 0.000 1.006 252 S CA 0.055 58.242 58.200 -0.021 0.000 0.915 252 S CB -0.070 63.172 63.200 0.069 0.000 0.824 252 S HN 0.210 nan 8.310 nan 0.000 0.497 253 S N 2.550 118.254 115.700 0.007 0.000 2.568 253 S HA 0.147 5.251 4.470 1.058 0.000 0.282 253 S C -1.909 172.684 174.600 -0.012 0.000 1.338 253 S CA -1.114 57.099 58.200 0.021 0.000 1.045 253 S CB 0.719 63.945 63.200 0.042 0.000 0.873 253 S HN -0.012 nan 8.310 nan 0.000 0.516 254 P HA -0.015 nan 4.420 nan 0.000 0.225 254 P C 0.668 177.958 177.300 -0.017 0.000 1.148 254 P CA 0.746 63.839 63.100 -0.012 0.000 0.779 254 P CB -0.005 31.698 31.700 0.004 0.000 0.780 255 N N -0.542 118.154 118.700 -0.006 0.000 2.268 255 N HA 0.092 5.466 4.740 1.058 0.000 0.204 255 N C 0.703 176.203 175.510 -0.016 0.000 1.124 255 N CA -0.065 52.981 53.050 -0.006 0.000 0.838 255 N CB 0.159 38.651 38.487 0.009 0.000 0.994 255 N HN -0.063 nan 8.380 nan 0.000 0.489 256 A N -0.196 122.604 122.820 -0.034 0.000 2.327 256 A HA 0.115 5.069 4.320 1.058 0.000 0.228 256 A C 1.661 179.203 177.584 -0.071 0.000 1.275 256 A CA 0.056 52.064 52.037 -0.048 0.000 0.875 256 A CB -0.357 18.604 19.000 -0.065 0.000 0.925 256 A HN 0.199 nan 8.150 nan 0.000 0.493 257 T N 1.392 115.909 114.554 -0.062 0.000 2.737 257 T HA -0.173 4.811 4.350 1.058 0.000 0.269 257 T C 1.646 176.311 174.700 -0.059 0.000 1.040 257 T CA 1.883 63.944 62.100 -0.065 0.000 1.142 257 T CB -0.267 68.572 68.868 -0.048 0.000 0.861 257 T HN 0.877 nan 8.240 nan 0.000 0.456 258 D N 0.852 121.225 120.400 -0.045 0.000 2.305 258 D HA -0.046 5.229 4.640 1.058 0.000 0.206 258 D C 2.069 178.338 176.300 -0.052 0.000 0.974 258 D CA 1.290 55.264 54.000 -0.042 0.000 0.871 258 D CB -0.799 39.985 40.800 -0.027 0.000 0.947 258 D HN 0.532 nan 8.370 nan 0.000 0.516 259 T N -1.329 113.198 114.554 -0.045 0.000 3.035 259 T HA 0.152 5.137 4.350 1.058 0.000 0.259 259 T C 2.329 177.004 174.700 -0.041 0.000 1.078 259 T CA -0.019 62.057 62.100 -0.039 0.000 1.132 259 T CB -0.472 68.395 68.868 -0.002 0.000 0.900 259 T HN 0.079 nan 8.240 nan 0.000 0.480 260 I N 2.703 123.241 120.570 -0.053 0.000 2.163 260 I HA -0.088 4.717 4.170 1.058 0.000 0.243 260 I C -0.219 175.880 176.117 -0.030 0.000 1.085 260 I CA 1.394 62.668 61.300 -0.043 0.000 1.347 260 I CB -1.018 36.868 38.000 -0.189 0.000 1.044 260 I HN 0.237 nan 8.210 nan 0.000 0.408 261 P HA -0.158 nan 4.420 nan 0.000 0.218 261 P C 1.913 179.094 177.300 -0.199 0.000 1.149 261 P CA 1.569 64.609 63.100 -0.100 0.000 0.817 261 P CB 0.001 31.648 31.700 -0.088 0.000 0.785 262 L N -0.859 120.197 121.223 -0.279 0.000 2.072 262 L HA -0.100 4.875 4.340 1.058 0.000 0.205 262 L C 2.797 179.177 176.870 -0.816 0.000 1.079 262 L CA 1.049 55.515 54.840 -0.624 0.000 0.752 262 L CB -1.075 40.672 42.059 -0.521 0.000 0.906 262 L HN -0.187 nan 8.230 nan 0.000 0.436 263 V N 0.022 119.732 119.914 -0.341 0.000 2.287 263 V HA -0.319 4.436 4.120 1.058 0.000 0.248 263 V C 2.641 178.643 176.094 -0.153 0.000 1.053 263 V CA 1.883 64.104 62.300 -0.132 0.000 1.027 263 V CB -0.623 31.311 31.823 0.184 0.000 0.646 263 V HN 0.407 nan 8.190 nan 0.000 0.447 264 R N 0.713 121.168 120.500 -0.075 0.000 2.081 264 R HA -0.157 4.818 4.340 1.058 0.000 0.235 264 R C 2.644 178.886 176.300 -0.096 0.000 1.131 264 R CA 1.775 57.849 56.100 -0.044 0.000 0.960 264 R CB -0.635 29.673 30.300 0.013 0.000 0.856 264 R HN 0.712 nan 8.270 nan 0.000 0.436 265 S N 0.427 116.019 115.700 -0.180 0.000 2.382 265 S HA -0.126 4.978 4.470 1.058 0.000 0.228 265 S C 1.762 176.387 174.600 0.043 0.000 1.027 265 S CA 1.037 59.173 58.200 -0.107 0.000 0.991 265 S CB -0.358 62.744 63.200 -0.163 0.000 0.823 265 S HN 0.151 nan 8.310 nan 0.000 0.469 266 F N 2.282 122.087 119.950 -0.242 0.000 2.367 266 F HA 0.437 5.597 4.527 1.055 0.000 0.298 266 F C 2.773 178.402 175.800 -0.285 0.000 1.094 266 F CA -0.473 57.301 58.000 -0.377 0.000 1.409 266 F CB -1.398 36.966 39.000 -1.059 0.000 1.064 266 F HN 0.363 nan 8.300 nan 0.000 0.528 267 A N 0.205 123.012 122.820 -0.022 0.000 1.970 267 A HA -0.133 4.821 4.320 1.058 0.000 0.216 267 A C 1.984 179.565 177.584 -0.004 0.000 1.170 267 A CA 1.403 53.449 52.037 0.015 0.000 0.645 267 A CB -0.925 18.069 19.000 -0.010 0.000 0.816 267 A HN 0.434 nan 8.150 nan 0.000 0.447 268 N N -1.000 117.699 118.700 -0.003 0.000 2.354 268 N HA 0.007 5.382 4.740 1.058 0.000 0.179 268 N C 0.192 175.702 175.510 0.000 0.000 1.021 268 N CA 0.731 53.778 53.050 -0.005 0.000 0.887 268 N CB 0.145 38.629 38.487 -0.005 0.000 0.974 268 N HN 0.301 nan 8.380 nan 0.000 0.437 269 S N -0.798 114.916 115.700 0.022 0.000 2.672 269 S HA 0.220 5.324 4.470 1.058 0.000 0.291 269 S C 0.577 175.173 174.600 -0.007 0.000 1.145 269 S CA -0.721 57.482 58.200 0.005 0.000 1.013 269 S CB 1.469 64.681 63.200 0.020 0.000 1.017 269 S HN -0.037 nan 8.310 nan 0.000 0.487 270 T N 3.829 118.323 114.554 -0.100 0.000 2.746 270 T HA -0.151 4.834 4.350 1.058 0.000 0.267 270 T C 1.802 176.305 174.700 -0.327 0.000 1.039 270 T CA 1.786 63.726 62.100 -0.267 0.000 1.142 270 T CB -0.282 68.320 68.868 -0.444 0.000 0.866 270 T HN 0.769 nan 8.240 nan 0.000 0.444 271 Q N 0.276 119.957 119.800 -0.197 0.000 2.096 271 Q HA -0.155 4.819 4.340 1.058 0.000 0.204 271 Q C 2.245 178.229 176.000 -0.026 0.000 0.982 271 Q CA 1.763 57.504 55.803 -0.105 0.000 0.850 271 Q CB -0.248 28.458 28.738 -0.053 0.000 0.901 271 Q HN 0.443 nan 8.270 nan 0.000 0.422 272 T N 0.838 115.402 114.554 0.016 0.000 2.746 272 T HA -0.158 4.827 4.350 1.058 0.000 0.267 272 T C 1.286 175.988 174.700 0.003 0.000 1.039 272 T CA 1.331 63.478 62.100 0.079 0.000 1.142 272 T CB -0.450 68.525 68.868 0.180 0.000 0.866 272 T HN 0.364 nan 8.240 nan 0.000 0.444 273 F N 1.689 121.504 119.950 -0.224 0.000 2.075 273 F HA -0.006 5.155 4.527 1.056 0.000 0.297 273 F C 1.774 177.497 175.800 -0.128 0.000 1.113 273 F CA 0.679 58.359 58.000 -0.533 0.000 1.218 273 F CB -0.839 37.988 39.000 -0.288 0.000 0.984 273 F HN 0.049 nan 8.300 nan 0.000 0.472 274 F N 1.421 121.067 119.950 -0.506 0.000 2.126 274 F HA -0.233 4.928 4.527 1.057 0.000 0.299 274 F C 2.378 177.953 175.800 -0.375 0.000 1.096 274 F CA 1.427 59.123 58.000 -0.508 0.000 1.255 274 F CB -1.648 37.205 39.000 -0.245 0.000 0.997 274 F HN 0.085 nan 8.300 nan 0.000 0.479 275 N N 0.202 118.862 118.700 -0.067 0.000 2.084 275 N HA -0.127 5.248 4.740 1.058 0.000 0.190 275 N C 2.070 177.476 175.510 -0.173 0.000 1.030 275 N CA 1.519 54.502 53.050 -0.112 0.000 0.849 275 N CB -0.784 37.674 38.487 -0.048 0.000 1.012 275 N HN 0.235 nan 8.380 nan 0.000 0.423 276 A N 0.182 122.891 122.820 -0.185 0.000 1.930 276 A HA -0.097 4.858 4.320 1.058 0.000 0.217 276 A C 2.101 179.572 177.584 -0.189 0.000 1.175 276 A CA 0.806 52.748 52.037 -0.158 0.000 0.627 276 A CB -0.837 18.028 19.000 -0.225 0.000 0.815 276 A HN 0.278 nan 8.150 nan 0.000 0.443 277 F N 0.536 120.211 119.950 -0.457 0.000 2.146 277 F HA -0.124 5.036 4.527 1.054 0.000 0.298 277 F C 2.254 177.760 175.800 -0.490 0.000 1.096 277 F CA 1.808 59.546 58.000 -0.436 0.000 1.275 277 F CB -0.240 38.356 39.000 -0.673 0.000 1.008 277 F HN 0.029 nan 8.300 nan 0.000 0.480 278 V N 0.317 119.850 119.914 -0.635 0.000 2.343 278 V HA -0.307 4.448 4.120 1.058 0.000 0.247 278 V C 2.373 178.078 176.094 -0.649 0.000 1.051 278 V CA 2.261 63.939 62.300 -1.038 0.000 1.036 278 V CB -0.732 30.460 31.823 -1.052 0.000 0.654 278 V HN 0.405 nan 8.190 nan 0.000 0.451 279 E N 0.186 120.151 120.200 -0.393 0.000 2.058 279 E HA -0.240 4.744 4.350 1.058 0.000 0.194 279 E C 2.215 178.704 176.600 -0.185 0.000 0.997 279 E CA 1.517 57.782 56.400 -0.224 0.000 0.801 279 E CB -0.252 29.371 29.700 -0.129 0.000 0.746 279 E HN 0.566 nan 8.360 nan 0.000 0.450 280 A N 0.619 123.315 122.820 -0.206 0.000 1.930 280 A HA -0.134 4.821 4.320 1.058 0.000 0.217 280 A C 2.158 179.628 177.584 -0.190 0.000 1.175 280 A CA 1.185 53.140 52.037 -0.137 0.000 0.627 280 A CB -0.322 18.631 19.000 -0.079 0.000 0.815 280 A HN 0.273 nan 8.150 nan 0.000 0.443 281 M N -0.006 119.360 119.600 -0.390 0.000 2.117 281 M HA -0.127 4.988 4.480 1.058 0.000 0.262 281 M C 1.239 177.523 176.300 -0.027 0.000 1.065 281 M CA 1.461 56.595 55.300 -0.277 0.000 1.114 281 M CB -1.240 31.105 32.600 -0.425 0.000 1.361 281 M HN 0.334 nan 8.290 nan 0.000 0.408 282 D N -0.483 119.888 120.400 -0.049 0.000 2.183 282 D HA -0.073 5.202 4.640 1.058 0.000 0.203 282 D C 2.161 178.475 176.300 0.023 0.000 0.969 282 D CA 0.857 54.887 54.000 0.050 0.000 0.842 282 D CB -0.140 40.680 40.800 0.034 0.000 0.957 282 D HN 0.328 nan 8.370 nan 0.000 0.484 283 R N -0.039 120.452 120.500 -0.014 0.000 2.075 283 R HA 0.028 5.002 4.340 1.058 0.000 0.232 283 R C 2.330 178.631 176.300 0.001 0.000 1.126 283 R CA 0.770 56.867 56.100 -0.005 0.000 0.963 283 R CB -0.221 30.077 30.300 -0.004 0.000 0.858 283 R HN 0.175 nan 8.270 nan 0.000 0.435 284 M N -0.037 119.571 119.600 0.013 0.000 2.159 284 M HA -0.059 5.056 4.480 1.058 0.000 0.263 284 M C 1.792 178.100 176.300 0.014 0.000 1.063 284 M CA 2.002 57.313 55.300 0.019 0.000 1.110 284 M CB -0.113 32.528 32.600 0.069 0.000 1.374 284 M HN 0.244 nan 8.290 nan 0.000 0.411 285 G N -0.110 108.737 108.800 0.079 0.000 2.679 285 G HA2 -0.194 4.401 3.960 1.058 0.000 0.212 285 G HA3 -0.194 4.401 3.960 1.058 0.000 0.212 285 G C 1.036 175.971 174.900 0.059 0.000 1.137 285 G CA 0.555 45.735 45.100 0.132 0.000 0.787 285 G HN 0.676 nan 8.290 nan 0.000 0.534 286 N N -0.148 118.563 118.700 0.018 0.000 2.235 286 N HA 0.171 5.546 4.740 1.058 0.000 0.209 286 N C 0.024 175.512 175.510 -0.037 0.000 1.122 286 N CA -0.375 52.670 53.050 -0.008 0.000 0.845 286 N CB 0.116 38.599 38.487 -0.008 0.000 1.004 286 N HN 0.141 nan 8.380 nan 0.000 0.499 287 I N 2.290 122.827 120.570 -0.055 0.000 2.505 287 I HA -0.071 4.734 4.170 1.058 0.000 0.287 287 I C 0.626 176.689 176.117 -0.091 0.000 1.104 287 I CA 0.033 61.276 61.300 -0.095 0.000 1.387 287 I CB 0.583 38.494 38.000 -0.149 0.000 1.404 287 I HN 0.232 nan 8.210 nan 0.000 0.528 288 T N 4.590 119.090 114.554 -0.091 0.000 3.213 288 T HA -0.126 4.858 4.350 1.058 0.000 0.427 288 T C -1.975 172.682 174.700 -0.072 0.000 0.772 288 T CA -0.696 61.352 62.100 -0.086 0.000 2.150 288 T CB -1.819 66.982 68.868 -0.113 0.000 1.655 288 T HN 0.467 nan 8.240 nan 0.000 0.584 289 P HA 0.487 nan 4.420 nan 0.000 0.277 289 P C 0.251 177.524 177.300 -0.045 0.000 1.240 289 P CA -0.901 62.170 63.100 -0.048 0.000 0.798 289 P CB 1.007 32.677 31.700 -0.050 0.000 0.979 290 L N 2.121 123.322 121.223 -0.036 0.000 2.292 290 L HA 0.440 5.414 4.340 1.058 0.000 0.284 290 L C 1.178 178.022 176.870 -0.043 0.000 1.065 290 L CA 0.013 54.837 54.840 -0.027 0.000 0.806 290 L CB 1.229 43.284 42.059 -0.007 0.000 1.175 290 L HN 0.573 nan 8.230 nan 0.000 0.431 291 T N -1.017 113.514 114.554 -0.039 0.000 2.804 291 T HA 0.765 5.750 4.350 1.058 0.000 0.290 291 T C 0.466 175.156 174.700 -0.016 0.000 1.099 291 T CA -0.045 62.023 62.100 -0.054 0.000 1.011 291 T CB 1.811 70.639 68.868 -0.067 0.000 1.291 291 T HN 0.868 nan 8.240 nan 0.000 0.523 292 G N 1.300 110.101 108.800 0.002 0.000 2.620 292 G HA2 -0.351 4.244 3.960 1.058 0.000 0.315 292 G HA3 -0.351 4.244 3.960 1.058 0.000 0.315 292 G C 0.984 175.912 174.900 0.046 0.000 1.179 292 G CA 1.858 46.981 45.100 0.038 0.000 0.971 292 G HN 2.099 nan 8.290 nan 0.000 0.544 293 T N -0.866 113.708 114.554 0.033 0.000 3.054 293 T HA 0.471 5.456 4.350 1.058 0.000 0.255 293 T C 0.826 175.542 174.700 0.027 0.000 1.035 293 T CA 0.992 63.113 62.100 0.035 0.000 0.941 293 T CB 0.271 69.157 68.868 0.030 0.000 1.026 293 T HN 0.744 nan 8.240 nan 0.000 0.533 294 Q N 1.517 121.328 119.800 0.020 0.000 2.352 294 Q HA 0.495 5.470 4.340 1.058 0.000 0.260 294 Q C 1.120 177.132 176.000 0.020 0.000 0.976 294 Q CA 0.381 56.194 55.803 0.016 0.000 0.881 294 Q CB 0.679 29.421 28.738 0.007 0.000 1.235 294 Q HN 0.586 nan 8.270 nan 0.000 0.419 295 G N 1.747 110.562 108.800 0.024 0.000 2.645 295 G HA2 -0.286 4.308 3.960 1.058 0.000 0.246 295 G HA3 -0.286 4.308 3.960 1.058 0.000 0.246 295 G C -0.699 174.221 174.900 0.033 0.000 1.322 295 G CA -0.168 44.949 45.100 0.028 0.000 0.898 295 G HN 0.646 nan 8.290 nan 0.000 0.573 296 Q N -1.489 118.333 119.800 0.037 0.000 2.882 296 Q HA 0.724 5.699 4.340 1.058 0.000 0.315 296 Q C -0.683 175.349 176.000 0.053 0.000 1.004 296 Q CA -1.166 54.664 55.803 0.044 0.000 0.777 296 Q CB 1.808 30.570 28.738 0.040 0.000 1.506 296 Q HN 0.441 nan 8.270 nan 0.000 0.489 297 I N 1.926 122.532 120.570 0.060 0.000 2.361 297 I HA 0.277 5.081 4.170 1.058 0.000 0.282 297 I C -0.077 176.070 176.117 0.050 0.000 1.075 297 I CA -0.285 61.056 61.300 0.069 0.000 1.205 297 I CB 0.393 38.446 38.000 0.088 0.000 1.406 297 I HN 0.539 nan 8.210 nan 0.000 0.481 298 R N 4.585 125.112 120.500 0.045 0.000 2.522 298 R HA 0.117 5.092 4.340 1.058 0.000 0.284 298 R C 0.807 177.126 176.300 0.031 0.000 1.032 298 R CA 0.063 56.186 56.100 0.037 0.000 1.049 298 R CB 0.822 31.145 30.300 0.039 0.000 0.956 298 R HN 0.574 nan 8.270 nan 0.000 0.422 299 L N 2.223 123.461 121.223 0.026 0.000 2.202 299 L HA 0.043 5.018 4.340 1.058 0.000 0.205 299 L C 0.783 177.662 176.870 0.016 0.000 1.083 299 L CA 0.447 55.298 54.840 0.018 0.000 0.790 299 L CB -0.196 41.872 42.059 0.016 0.000 0.942 299 L HN 0.565 nan 8.230 nan 0.000 0.452 300 N N -0.722 117.989 118.700 0.020 0.000 2.483 300 N HA 0.122 5.496 4.740 1.058 0.000 0.267 300 N C 0.456 175.982 175.510 0.027 0.000 0.998 300 N CA -0.442 52.620 53.050 0.020 0.000 0.918 300 N CB 1.380 39.876 38.487 0.014 0.000 1.215 300 N HN -0.023 nan 8.380 nan 0.000 0.500 301 c N 2.450 121.070 118.600 0.033 0.000 2.409 301 c HA -0.028 5.176 4.570 1.058 0.000 0.288 301 c C 2.099 176.214 174.090 0.041 0.000 1.395 301 c CA 0.534 56.889 56.329 0.045 0.000 1.792 301 c CB -0.933 41.613 42.510 0.060 0.000 1.847 301 c HN 0.689 nan 8.230 nan 0.000 0.534 302 R N 0.235 120.752 120.500 0.028 0.000 2.246 302 R HA 0.118 5.092 4.340 1.058 0.000 0.199 302 R C 0.472 176.786 176.300 0.023 0.000 0.984 302 R CA 0.617 56.724 56.100 0.011 0.000 1.015 302 R CB 0.099 30.394 30.300 -0.008 0.000 0.930 302 R HN 0.561 nan 8.270 nan 0.000 0.475 303 V N -3.288 116.645 119.914 0.031 0.000 2.925 303 V HA 0.455 5.209 4.120 1.058 0.000 0.311 303 V C -0.006 176.119 176.094 0.051 0.000 1.104 303 V CA -1.287 61.038 62.300 0.041 0.000 0.954 303 V CB 2.136 33.966 31.823 0.013 0.000 1.022 303 V HN -0.294 nan 8.190 nan 0.000 0.427 304 V N 3.069 123.026 119.914 0.073 0.000 2.811 304 V HA 0.234 4.988 4.120 1.058 0.000 0.302 304 V C 0.685 176.803 176.094 0.041 0.000 1.063 304 V CA -0.261 62.077 62.300 0.064 0.000 1.088 304 V CB 0.607 32.484 31.823 0.090 0.000 0.982 304 V HN 1.003 nan 8.190 nan 0.000 0.485 305 N N 2.237 120.958 118.700 0.035 0.000 2.479 305 N HA 0.211 5.586 4.740 1.058 0.000 0.257 305 N C 0.071 175.594 175.510 0.022 0.000 1.232 305 N CA 0.047 53.112 53.050 0.026 0.000 0.920 305 N CB 0.918 39.420 38.487 0.026 0.000 1.105 305 N HN 0.932 nan 8.380 nan 0.000 0.444 306 S N 0.000 115.709 115.700 0.015 0.000 2.498 306 S HA 0.000 5.105 4.470 1.058 0.000 0.327 306 S CA 0.000 58.206 58.200 0.011 0.000 1.107 306 S CB 0.000 63.202 63.200 0.004 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517