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 1h5j_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 0.000 175.986 176.000 -0.024 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 L N 1.228 122.427 121.223 -0.040 0.000 2.397 2 L HA 0.636 5.606 4.340 1.049 0.000 0.271 2 L C 0.652 177.511 176.870 -0.018 0.000 1.148 2 L CA 0.015 54.816 54.840 -0.065 0.000 0.825 2 L CB 1.081 43.100 42.059 -0.067 0.000 1.117 2 L HN 0.627 nan 8.230 nan 0.000 0.456 3 T N 1.866 116.418 114.554 -0.004 0.000 2.933 3 T HA 0.391 5.371 4.350 1.049 0.000 0.305 3 T C -2.252 172.477 174.700 0.048 0.000 1.092 3 T CA -1.584 60.538 62.100 0.037 0.000 1.008 3 T CB 2.056 70.962 68.868 0.064 0.000 1.102 3 T HN 0.231 nan 8.240 nan 0.000 0.469 4 P HA -0.005 nan 4.420 nan 0.000 0.222 4 P C 1.176 178.511 177.300 0.059 0.000 1.147 4 P CA 1.001 64.131 63.100 0.050 0.000 0.790 4 P CB 0.025 31.755 31.700 0.049 0.000 0.780 5 T N -5.646 108.939 114.554 0.052 0.000 3.144 5 T HA 0.078 5.058 4.350 1.049 0.000 0.249 5 T C 1.354 176.060 174.700 0.010 0.000 1.089 5 T CA -0.347 61.773 62.100 0.034 0.000 0.989 5 T CB -1.280 67.595 68.868 0.011 0.000 0.992 5 T HN -0.116 nan 8.240 nan 0.000 0.540 6 F N 2.138 121.989 119.950 -0.165 0.000 2.115 6 F HA -0.145 5.012 4.527 1.051 0.000 0.300 6 F C 0.980 176.539 175.800 -0.402 0.000 1.092 6 F CA 1.332 59.125 58.000 -0.344 0.000 1.245 6 F CB -0.202 38.460 39.000 -0.563 0.000 0.995 6 F HN 0.273 nan 8.300 nan 0.000 0.481 7 Y N -0.643 119.694 120.300 0.061 0.000 2.607 7 Y HA 0.151 5.331 4.550 1.049 0.000 0.266 7 Y C 1.472 177.347 175.900 -0.042 0.000 1.178 7 Y CA -0.569 57.519 58.100 -0.020 0.000 1.226 7 Y CB -0.709 37.791 38.460 0.068 0.000 1.144 7 Y HN -0.038 nan 8.280 nan 0.000 0.528 8 D N -0.047 120.382 120.400 0.049 0.000 2.309 8 D HA -0.134 5.135 4.640 1.049 0.000 0.212 8 D C 1.290 177.592 176.300 0.003 0.000 0.968 8 D CA 1.101 55.117 54.000 0.027 0.000 0.882 8 D CB 0.182 40.984 40.800 0.004 0.000 0.918 8 D HN 0.360 nan 8.370 nan 0.000 0.503 9 N N -0.931 117.756 118.700 -0.022 0.000 2.564 9 N HA -0.034 5.336 4.740 1.049 0.000 0.202 9 N C 1.698 177.201 175.510 -0.012 0.000 1.052 9 N CA 0.636 53.670 53.050 -0.028 0.000 0.872 9 N CB 0.146 38.598 38.487 -0.058 0.000 1.303 9 N HN 0.089 nan 8.380 nan 0.000 0.440 10 S N -1.081 114.618 115.700 -0.002 0.000 2.461 10 S HA 0.074 5.173 4.470 1.049 0.000 0.228 10 S C 1.155 175.787 174.600 0.054 0.000 1.005 10 S CA 0.023 58.241 58.200 0.030 0.000 0.942 10 S CB 0.002 63.231 63.200 0.047 0.000 0.776 10 S HN 0.284 nan 8.310 nan 0.000 0.514 11 c N 2.688 121.335 118.600 0.079 0.000 3.079 11 c HA 0.411 5.611 4.570 1.049 0.000 0.246 11 c C -2.001 172.110 174.090 0.034 0.000 1.025 11 c CA -1.082 55.261 56.329 0.025 0.000 1.081 11 c CB 0.818 43.294 42.510 -0.056 0.000 1.757 11 c HN 0.334 nan 8.230 nan 0.000 0.646 12 P HA -0.120 nan 4.420 nan 0.000 0.221 12 P C 0.619 177.921 177.300 0.004 0.000 1.145 12 P CA 1.564 64.679 63.100 0.024 0.000 0.795 12 P CB -0.007 31.700 31.700 0.011 0.000 0.775 13 N N -0.628 118.065 118.700 -0.013 0.000 2.270 13 N HA 0.021 5.390 4.740 1.049 0.000 0.198 13 N C 1.620 177.103 175.510 -0.044 0.000 1.117 13 N CA -0.338 52.696 53.050 -0.026 0.000 0.845 13 N CB 0.166 38.637 38.487 -0.026 0.000 0.980 13 N HN -0.059 nan 8.380 nan 0.000 0.486 14 V N 0.404 120.283 119.914 -0.058 0.000 2.287 14 V HA -0.270 4.479 4.120 1.049 0.000 0.248 14 V C 2.328 178.372 176.094 -0.083 0.000 1.053 14 V CA 2.008 64.250 62.300 -0.098 0.000 1.027 14 V CB -0.305 31.413 31.823 -0.176 0.000 0.646 14 V HN 0.274 nan 8.190 nan 0.000 0.447 15 S N -0.028 115.633 115.700 -0.064 0.000 2.382 15 S HA -0.200 4.899 4.470 1.049 0.000 0.228 15 S C 1.834 176.391 174.600 -0.072 0.000 1.027 15 S CA 1.871 60.025 58.200 -0.076 0.000 0.991 15 S CB -0.582 62.575 63.200 -0.073 0.000 0.823 15 S HN 0.782 nan 8.310 nan 0.000 0.469 16 N N 1.194 119.860 118.700 -0.055 0.000 2.188 16 N HA 0.021 5.391 4.740 1.049 0.000 0.184 16 N C 1.779 177.261 175.510 -0.047 0.000 1.018 16 N CA 1.306 54.328 53.050 -0.047 0.000 0.858 16 N CB -0.383 38.082 38.487 -0.035 0.000 0.989 16 N HN 0.471 nan 8.380 nan 0.000 0.426 17 I N 0.637 121.177 120.570 -0.050 0.000 2.252 17 I HA -0.188 4.611 4.170 1.049 0.000 0.245 17 I C 2.136 178.222 176.117 -0.052 0.000 1.102 17 I CA 0.681 61.953 61.300 -0.048 0.000 1.385 17 I CB -0.201 37.767 38.000 -0.053 0.000 1.064 17 I HN -0.111 nan 8.210 nan 0.000 0.414 18 V N 0.952 120.827 119.914 -0.065 0.000 2.295 18 V HA -0.287 4.463 4.120 1.049 0.000 0.246 18 V C 2.659 178.715 176.094 -0.063 0.000 1.049 18 V CA 2.016 64.275 62.300 -0.069 0.000 1.024 18 V CB -0.771 30.999 31.823 -0.088 0.000 0.648 18 V HN 0.424 nan 8.190 nan 0.000 0.447 19 R N 0.163 120.624 120.500 -0.065 0.000 2.080 19 R HA -0.218 4.751 4.340 1.049 0.000 0.236 19 R C 2.077 178.352 176.300 -0.041 0.000 1.137 19 R CA 2.321 58.386 56.100 -0.058 0.000 0.943 19 R CB -0.486 29.779 30.300 -0.058 0.000 0.846 19 R HN 0.484 nan 8.270 nan 0.000 0.431 20 D N -0.366 120.012 120.400 -0.036 0.000 2.133 20 D HA -0.142 5.128 4.640 1.049 0.000 0.195 20 D C 1.795 178.080 176.300 -0.024 0.000 0.997 20 D CA 1.914 55.898 54.000 -0.027 0.000 0.840 20 D CB -0.454 40.331 40.800 -0.025 0.000 0.947 20 D HN 0.321 nan 8.370 nan 0.000 0.452 21 T N 0.819 115.356 114.554 -0.029 0.000 2.746 21 T HA -0.068 4.912 4.350 1.049 0.000 0.267 21 T C 2.212 176.897 174.700 -0.024 0.000 1.039 21 T CA 0.624 62.708 62.100 -0.025 0.000 1.142 21 T CB -0.161 68.690 68.868 -0.029 0.000 0.866 21 T HN 0.183 nan 8.240 nan 0.000 0.444 22 I N 0.810 121.363 120.570 -0.029 0.000 2.252 22 I HA -0.127 4.672 4.170 1.049 0.000 0.245 22 I C 2.460 178.568 176.117 -0.016 0.000 1.102 22 I CA 0.775 62.060 61.300 -0.026 0.000 1.385 22 I CB -0.514 37.466 38.000 -0.032 0.000 1.064 22 I HN 0.085 nan 8.210 nan 0.000 0.414 23 V N 1.432 121.337 119.914 -0.015 0.000 2.287 23 V HA -0.286 4.463 4.120 1.049 0.000 0.248 23 V C 2.222 178.313 176.094 -0.005 0.000 1.053 23 V CA 1.970 64.266 62.300 -0.007 0.000 1.027 23 V CB -0.861 30.957 31.823 -0.008 0.000 0.646 23 V HN 0.470 nan 8.190 nan 0.000 0.447 24 N N 0.075 118.770 118.700 -0.008 0.000 2.084 24 N HA -0.197 5.173 4.740 1.049 0.000 0.190 24 N C 1.959 177.466 175.510 -0.005 0.000 1.030 24 N CA 1.610 54.657 53.050 -0.006 0.000 0.849 24 N CB -0.300 38.183 38.487 -0.007 0.000 1.012 24 N HN 0.519 nan 8.380 nan 0.000 0.423 25 E N 1.354 121.549 120.200 -0.008 0.000 2.110 25 E HA -0.004 4.975 4.350 1.049 0.000 0.193 25 E C 2.062 178.658 176.600 -0.007 0.000 0.988 25 E CA 0.558 56.952 56.400 -0.009 0.000 0.804 25 E CB -0.380 29.310 29.700 -0.016 0.000 0.745 25 E HN 0.299 nan 8.360 nan 0.000 0.458 26 L N 0.065 121.285 121.223 -0.004 0.000 2.187 26 L HA -0.164 4.805 4.340 1.049 0.000 0.213 26 L C 2.535 179.408 176.870 0.006 0.000 1.100 26 L CA 1.103 55.944 54.840 0.002 0.000 0.765 26 L CB -0.257 41.809 42.059 0.011 0.000 0.904 26 L HN 0.120 nan 8.230 nan 0.000 0.437 27 R N -0.481 120.022 120.500 0.005 0.000 2.081 27 R HA -0.130 4.839 4.340 1.049 0.000 0.235 27 R C 2.430 178.733 176.300 0.006 0.000 1.131 27 R CA 1.806 57.911 56.100 0.007 0.000 0.960 27 R CB -0.297 30.006 30.300 0.006 0.000 0.856 27 R HN 0.474 nan 8.270 nan 0.000 0.436 28 S N -0.713 114.989 115.700 0.003 0.000 2.492 28 S HA -0.017 5.082 4.470 1.049 0.000 0.218 28 S C 0.248 174.849 174.600 0.002 0.000 1.016 28 S CA -0.018 58.184 58.200 0.003 0.000 0.916 28 S CB 0.457 63.659 63.200 0.002 0.000 0.791 28 S HN 0.104 nan 8.310 nan 0.000 0.513 29 D N 1.812 122.212 120.400 -0.002 0.000 2.346 29 D HA 0.345 5.615 4.640 1.049 0.000 0.255 29 D C -2.298 173.997 176.300 -0.009 0.000 1.276 29 D CA -2.067 51.929 54.000 -0.006 0.000 0.941 29 D CB 1.858 42.650 40.800 -0.013 0.000 1.199 29 D HN -0.039 nan 8.370 nan 0.000 0.537 30 P HA -0.068 nan 4.420 nan 0.000 0.239 30 P C 1.010 178.302 177.300 -0.014 0.000 1.184 30 P CA 0.293 63.397 63.100 0.006 0.000 0.760 30 P CB 0.368 32.080 31.700 0.020 0.000 0.884 31 R N -0.475 120.002 120.500 -0.037 0.000 2.290 31 R HA 0.098 5.067 4.340 1.049 0.000 0.197 31 R C 1.988 178.213 176.300 -0.126 0.000 0.913 31 R CA -0.147 55.903 56.100 -0.083 0.000 1.040 31 R CB -0.450 29.816 30.300 -0.056 0.000 0.992 31 R HN -0.042 nan 8.270 nan 0.000 0.500 32 I N 1.369 121.887 120.570 -0.087 0.000 2.335 32 I HA -0.205 4.594 4.170 1.049 0.000 0.251 32 I C 1.959 178.009 176.117 -0.111 0.000 1.129 32 I CA 1.467 62.712 61.300 -0.092 0.000 1.402 32 I CB -0.203 37.763 38.000 -0.058 0.000 1.069 32 I HN 0.237 nan 8.210 nan 0.000 0.424 33 A N 0.305 123.063 122.820 -0.103 0.000 1.877 33 A HA -0.092 4.858 4.320 1.049 0.000 0.216 33 A C 2.520 179.984 177.584 -0.200 0.000 1.186 33 A CA 1.862 53.862 52.037 -0.061 0.000 0.620 33 A CB -1.326 17.721 19.000 0.079 0.000 0.822 33 A HN 0.508 nan 8.150 nan 0.000 0.443 34 A N -0.468 121.992 122.820 -0.601 0.000 1.877 34 A HA -0.080 4.870 4.320 1.049 0.000 0.216 34 A C 2.445 179.831 177.584 -0.330 0.000 1.186 34 A CA 2.127 53.608 52.037 -0.926 0.000 0.620 34 A CB -0.946 17.381 19.000 -1.122 0.000 0.822 34 A HN 0.464 nan 8.150 nan 0.000 0.443 35 S N -0.096 115.461 115.700 -0.239 0.000 2.370 35 S HA -0.134 4.965 4.470 1.049 0.000 0.226 35 S C 1.799 176.315 174.600 -0.140 0.000 1.033 35 S CA 1.564 59.665 58.200 -0.165 0.000 1.011 35 S CB -0.499 62.607 63.200 -0.155 0.000 0.852 35 S HN 0.542 nan 8.310 nan 0.000 0.457 36 I N 0.926 121.429 120.570 -0.112 0.000 2.252 36 I HA -0.153 4.647 4.170 1.049 0.000 0.245 36 I C 2.307 178.432 176.117 0.013 0.000 1.102 36 I CA 0.719 61.978 61.300 -0.068 0.000 1.385 36 I CB -0.304 37.663 38.000 -0.055 0.000 1.064 36 I HN 0.241 nan 8.210 nan 0.000 0.414 37 L N 1.062 122.323 121.223 0.062 0.000 2.046 37 L HA -0.205 4.765 4.340 1.049 0.000 0.208 37 L C 2.588 179.571 176.870 0.188 0.000 1.077 37 L CA 1.821 56.771 54.840 0.183 0.000 0.747 37 L CB -0.715 41.532 42.059 0.313 0.000 0.896 37 L HN 0.090 nan 8.230 nan 0.000 0.432 38 R N -0.740 119.811 120.500 0.085 0.000 2.092 38 R HA -0.114 4.855 4.340 1.049 0.000 0.231 38 R C 2.288 178.567 176.300 -0.035 0.000 1.119 38 R CA 1.511 57.636 56.100 0.041 0.000 0.970 38 R CB -0.278 29.971 30.300 -0.085 0.000 0.864 38 R HN 0.461 nan 8.270 nan 0.000 0.440 39 L N -0.579 120.621 121.223 -0.038 0.000 2.046 39 L HA -0.220 4.750 4.340 1.049 0.000 0.208 39 L C 2.537 179.474 176.870 0.112 0.000 1.077 39 L CA 1.614 56.442 54.840 -0.019 0.000 0.747 39 L CB -0.615 41.397 42.059 -0.080 0.000 0.896 39 L HN 0.345 nan 8.230 nan 0.000 0.432 40 H N -0.216 118.892 119.070 0.063 0.000 2.353 40 H HA -0.256 4.931 4.556 1.051 0.000 0.300 40 H C 1.918 177.352 175.328 0.177 0.000 1.090 40 H CA 1.809 57.919 56.048 0.105 0.000 1.327 40 H CB -0.208 29.613 29.762 0.098 0.000 1.383 40 H HN 0.284 nan 8.280 nan 0.000 0.508 41 F N 0.680 120.606 119.950 -0.040 0.000 2.075 41 F HA -0.174 4.977 4.527 1.040 0.000 0.297 41 F C 2.139 177.959 175.800 0.034 0.000 1.113 41 F CA 2.159 60.106 58.000 -0.089 0.000 1.218 41 F CB -1.071 37.872 39.000 -0.094 0.000 0.984 41 F HN 0.346 nan 8.300 nan 0.000 0.472 42 H N -1.376 117.408 119.070 -0.476 0.000 2.521 42 H HA -0.118 5.065 4.556 1.044 0.000 0.286 42 H C 1.566 176.775 175.328 -0.198 0.000 1.034 42 H CA 0.735 56.475 56.048 -0.513 0.000 1.278 42 H CB 0.009 29.582 29.762 -0.314 0.000 1.386 42 H HN 0.366 nan 8.280 nan 0.000 0.567 43 D N 0.269 120.684 120.400 0.025 0.000 2.110 43 D HA -0.105 5.165 4.640 1.049 0.000 0.202 43 D C 2.167 178.463 176.300 -0.006 0.000 0.975 43 D CA 0.775 54.800 54.000 0.042 0.000 0.839 43 D CB -0.456 40.398 40.800 0.090 0.000 0.996 43 D HN 0.214 nan 8.370 nan 0.000 0.464 44 c N -0.098 118.474 118.600 -0.048 0.000 2.422 44 c HA -0.051 5.148 4.570 1.049 0.000 0.279 44 c C 2.282 176.374 174.090 0.004 0.000 1.305 44 c CA 0.145 56.448 56.329 -0.042 0.000 1.757 44 c CB -1.554 40.898 42.510 -0.097 0.000 1.962 44 c HN 0.275 nan 8.230 nan 0.000 0.499 45 F N 0.433 120.251 119.950 -0.220 0.000 2.811 45 F HA 0.158 5.316 4.527 1.052 0.000 0.301 45 F C 0.704 176.377 175.800 -0.213 0.000 1.151 45 F CA 0.632 58.490 58.000 -0.236 0.000 1.412 45 F CB 0.020 38.816 39.000 -0.341 0.000 1.113 45 F HN -0.048 nan 8.300 nan 0.000 0.579 46 V N 0.259 120.133 119.914 -0.065 0.000 2.398 46 V HA 0.229 4.979 4.120 1.049 0.000 0.282 46 V C 0.202 176.169 176.094 -0.210 0.000 1.014 46 V CA -1.019 61.209 62.300 -0.120 0.000 0.838 46 V CB 0.955 32.750 31.823 -0.047 0.000 1.018 46 V HN 0.276 nan 8.190 nan 0.000 0.432 47 N N 3.405 121.901 118.700 -0.340 0.000 2.753 47 N HA -0.157 5.213 4.740 1.049 0.000 0.251 47 N C 0.385 175.750 175.510 -0.242 0.000 1.097 47 N CA 2.029 54.815 53.050 -0.440 0.000 0.786 47 N CB -0.745 37.207 38.487 -0.892 0.000 1.137 47 N HN 1.859 nan 8.380 nan 0.000 0.566 48 G N -1.973 106.719 108.800 -0.179 0.000 2.757 48 G HA2 -0.228 4.361 3.960 1.049 0.000 0.638 48 G HA3 -0.228 4.361 3.960 1.049 0.000 0.638 48 G C -0.024 174.839 174.900 -0.063 0.000 1.344 48 G CA -0.404 44.623 45.100 -0.121 0.000 0.855 48 G HN 0.851 nan 8.290 nan 0.000 0.537 49 c N 1.343 119.922 118.600 -0.034 0.000 2.305 49 c HA 0.492 5.691 4.570 1.049 0.000 0.378 49 c C 0.879 174.991 174.090 0.038 0.000 1.047 49 c CA 0.161 56.501 56.329 0.019 0.000 1.385 49 c CB -1.274 41.277 42.510 0.067 0.000 1.825 49 c HN 0.788 nan 8.230 nan 0.000 0.508 50 D N 0.517 120.943 120.400 0.043 0.000 2.563 50 D HA 0.257 5.527 4.640 1.049 0.000 0.237 50 D C 1.064 177.406 176.300 0.070 0.000 1.282 50 D CA 0.232 54.262 54.000 0.050 0.000 0.816 50 D CB -0.253 40.576 40.800 0.048 0.000 1.066 50 D HN 0.584 nan 8.370 nan 0.000 0.501 51 A N 0.725 123.596 122.820 0.086 0.000 2.816 51 A HA -0.291 4.659 4.320 1.049 0.000 0.270 51 A C 1.886 179.522 177.584 0.087 0.000 1.413 51 A CA 1.432 53.526 52.037 0.095 0.000 0.866 51 A CB -2.585 16.463 19.000 0.081 0.000 1.032 51 A HN 0.780 nan 8.150 nan 0.000 0.642 52 S N -0.636 115.121 115.700 0.096 0.000 2.399 52 S HA -0.087 5.013 4.470 1.049 0.000 0.231 52 S C 1.726 176.366 174.600 0.067 0.000 1.022 52 S CA 1.222 59.471 58.200 0.082 0.000 0.983 52 S CB -0.514 62.817 63.200 0.219 0.000 0.803 52 S HN 1.247 nan 8.310 nan 0.000 0.480 53 I N 0.944 121.578 120.570 0.107 0.000 2.614 53 I HA -0.032 4.768 4.170 1.049 0.000 0.258 53 I C 1.705 177.896 176.117 0.123 0.000 1.189 53 I CA 1.021 62.398 61.300 0.129 0.000 1.462 53 I CB -0.063 38.051 38.000 0.191 0.000 1.092 53 I HN 0.311 nan 8.210 nan 0.000 0.442 54 L N 0.541 121.840 121.223 0.127 0.000 2.478 54 L HA 0.034 5.004 4.340 1.049 0.000 0.223 54 L C 0.809 177.677 176.870 -0.003 0.000 1.140 54 L CA 0.024 54.926 54.840 0.103 0.000 0.842 54 L CB -0.386 41.760 42.059 0.146 0.000 0.953 54 L HN 0.136 nan 8.230 nan 0.000 0.452 55 L N 0.524 121.755 121.223 0.014 0.000 2.416 55 L HA 0.077 5.047 4.340 1.049 0.000 0.272 55 L C 0.105 176.983 176.870 0.013 0.000 1.161 55 L CA -0.027 54.839 54.840 0.044 0.000 0.845 55 L CB 0.373 42.497 42.059 0.108 0.000 1.119 55 L HN 0.043 nan 8.230 nan 0.000 0.464 56 D N 1.305 121.706 120.400 0.002 0.000 2.432 56 D HA 0.162 5.431 4.640 1.049 0.000 0.258 56 D C 0.063 176.346 176.300 -0.029 0.000 1.146 56 D CA -0.479 53.490 54.000 -0.051 0.000 1.015 56 D CB 0.615 41.368 40.800 -0.079 0.000 1.107 56 D HN 0.362 nan 8.370 nan 0.000 0.529 57 N N -0.107 118.545 118.700 -0.081 0.000 2.395 57 N HA 0.067 5.437 4.740 1.049 0.000 0.246 57 N C -0.062 175.286 175.510 -0.271 0.000 1.246 57 N CA 0.572 53.537 53.050 -0.140 0.000 0.879 57 N CB 0.479 38.899 38.487 -0.111 0.000 1.098 57 N HN 0.416 nan 8.380 nan 0.000 0.444 58 T N -3.520 110.763 114.554 -0.451 0.000 2.841 58 T HA 0.293 5.272 4.350 1.049 0.000 0.296 58 T C 1.099 175.574 174.700 -0.374 0.000 1.166 58 T CA -0.554 61.247 62.100 -0.499 0.000 1.007 58 T CB 0.931 69.279 68.868 -0.867 0.000 1.253 58 T HN 0.422 nan 8.240 nan 0.000 0.511 59 T N -1.214 113.180 114.554 -0.266 0.000 3.072 59 T HA 0.001 4.981 4.350 1.049 0.000 0.266 59 T C 1.833 176.439 174.700 -0.157 0.000 1.127 59 T CA 1.184 63.182 62.100 -0.171 0.000 1.107 59 T CB -0.646 68.152 68.868 -0.117 0.000 0.910 59 T HN 0.782 nan 8.240 nan 0.000 0.513 60 S N 0.718 116.281 115.700 -0.227 0.000 2.483 60 S HA 0.349 5.449 4.470 1.049 0.000 0.221 60 S C 0.250 174.837 174.600 -0.021 0.000 1.030 60 S CA -0.786 57.346 58.200 -0.114 0.000 0.925 60 S CB -0.460 62.699 63.200 -0.068 0.000 0.795 60 S HN 0.709 nan 8.310 nan 0.000 0.511 61 F N 0.281 120.184 119.950 -0.079 0.000 2.601 61 F HA 0.825 5.980 4.527 1.047 0.000 0.309 61 F C -0.637 175.107 175.800 -0.094 0.000 1.089 61 F CA -1.644 56.297 58.000 -0.099 0.000 0.940 61 F CB 0.934 39.842 39.000 -0.153 0.000 1.273 61 F HN -0.309 nan 8.300 nan 0.000 0.450 62 R N 1.085 121.703 120.500 0.196 0.000 2.531 62 R HA 0.366 5.336 4.340 1.049 0.000 0.273 62 R C -0.062 176.338 176.300 0.165 0.000 1.070 62 R CA -0.602 55.558 56.100 0.100 0.000 1.112 62 R CB 1.292 31.612 30.300 0.033 0.000 1.049 62 R HN 0.935 nan 8.270 nan 0.000 0.508 63 T N 0.175 114.775 114.554 0.077 0.000 2.913 63 T HA 0.058 5.037 4.350 1.049 0.000 0.297 63 T C 0.997 175.700 174.700 0.005 0.000 1.029 63 T CA -0.214 61.917 62.100 0.052 0.000 1.104 63 T CB 0.474 69.331 68.868 -0.019 0.000 0.964 63 T HN 0.470 nan 8.240 nan 0.000 0.532 64 E N 2.049 122.251 120.200 0.003 0.000 2.418 64 E HA -0.048 4.932 4.350 1.049 0.000 0.197 64 E C 1.790 178.392 176.600 0.003 0.000 1.026 64 E CA 0.588 56.993 56.400 0.008 0.000 0.862 64 E CB 0.161 29.884 29.700 0.039 0.000 0.799 64 E HN 0.636 nan 8.360 nan 0.000 0.518 65 K N 0.634 121.017 120.400 -0.028 0.000 2.442 65 K HA -0.096 4.854 4.320 1.049 0.000 0.198 65 K C 0.652 177.246 176.600 -0.010 0.000 1.042 65 K CA 0.709 56.982 56.287 -0.023 0.000 0.958 65 K CB 0.204 32.606 32.500 -0.163 0.000 0.766 65 K HN 0.035 nan 8.250 nan 0.000 0.474 66 D N 0.427 120.799 120.400 -0.047 0.000 2.368 66 D HA 0.102 5.372 4.640 1.049 0.000 0.218 66 D C -0.047 176.148 176.300 -0.175 0.000 1.112 66 D CA 0.070 54.020 54.000 -0.084 0.000 0.834 66 D CB 0.347 41.093 40.800 -0.090 0.000 0.953 66 D HN 0.123 nan 8.370 nan 0.000 0.505 67 A N -0.244 122.499 122.820 -0.128 0.000 2.366 67 A HA 0.232 5.181 4.320 1.049 0.000 0.249 67 A C 0.785 178.273 177.584 -0.159 0.000 1.084 67 A CA -0.321 51.600 52.037 -0.193 0.000 0.794 67 A CB 0.160 19.122 19.000 -0.064 0.000 1.034 67 A HN -0.005 nan 8.150 nan 0.000 0.491 68 F N 1.203 121.200 119.950 0.078 0.000 2.216 68 F HA -0.039 5.145 4.527 1.094 0.000 0.300 68 F C 2.394 178.264 175.800 0.116 0.000 1.085 68 F CA 1.871 59.938 58.000 0.113 0.000 1.326 68 F CB -0.562 38.517 39.000 0.130 0.000 1.027 68 F HN 0.621 nan 8.300 nan 0.000 0.497 69 G N -1.157 107.760 108.800 0.195 0.000 2.712 69 G HA2 -0.102 4.487 3.960 1.049 0.000 0.212 69 G HA3 -0.102 4.487 3.960 1.049 0.000 0.212 69 G C 1.496 176.517 174.900 0.203 0.000 1.142 69 G CA 0.346 45.515 45.100 0.116 0.000 0.789 69 G HN 0.235 nan 8.290 nan 0.000 0.535 70 N N 0.504 119.306 118.700 0.171 0.000 2.510 70 N HA 0.139 5.509 4.740 1.049 0.000 0.186 70 N C 1.248 176.873 175.510 0.193 0.000 1.051 70 N CA 0.329 53.511 53.050 0.219 0.000 0.877 70 N CB 0.069 38.676 38.487 0.199 0.000 1.183 70 N HN 0.184 nan 8.380 nan 0.000 0.443 71 A N 1.830 124.732 122.820 0.138 0.000 2.566 71 A HA 0.035 4.984 4.320 1.049 0.000 0.245 71 A C 0.778 178.457 177.584 0.158 0.000 1.056 71 A CA 0.206 52.314 52.037 0.119 0.000 0.757 71 A CB -0.515 18.526 19.000 0.067 0.000 0.979 71 A HN 0.489 nan 8.150 nan 0.000 0.508 72 N N 0.424 119.206 118.700 0.137 0.000 2.721 72 N HA -0.191 5.178 4.740 1.049 0.000 0.249 72 N C 0.370 175.977 175.510 0.162 0.000 1.072 72 N CA 1.683 54.812 53.050 0.131 0.000 0.710 72 N CB -0.988 37.564 38.487 0.108 0.000 0.993 72 N HN 0.786 nan 8.380 nan 0.000 0.547 73 S N -2.260 113.548 115.700 0.180 0.000 4.193 73 S HA 0.523 5.622 4.470 1.049 0.000 0.211 73 S C 0.029 174.709 174.600 0.133 0.000 1.162 73 S CA 0.449 58.762 58.200 0.188 0.000 1.039 73 S CB -0.432 62.919 63.200 0.251 0.000 1.371 73 S HN 0.667 nan 8.310 nan 0.000 0.550 74 A N 3.251 126.164 122.820 0.155 0.000 2.498 74 A HA 0.581 5.530 4.320 1.049 0.000 0.239 74 A C 0.318 177.917 177.584 0.025 0.000 1.068 74 A CA 0.059 52.144 52.037 0.079 0.000 0.766 74 A CB -0.136 19.000 19.000 0.227 0.000 1.003 74 A HN 0.725 nan 8.150 nan 0.000 0.497 75 R N 0.505 120.871 120.500 -0.223 0.000 2.766 75 R HA 0.726 5.696 4.340 1.049 0.000 0.270 75 R C 0.402 176.426 176.300 -0.460 0.000 1.035 75 R CA -0.397 55.555 56.100 -0.247 0.000 0.911 75 R CB 0.640 30.896 30.300 -0.074 0.000 1.243 75 R HN 1.997 nan 8.270 nan 0.000 0.460 76 G N -0.231 108.391 108.800 -0.298 0.000 2.176 76 G HA2 -0.255 4.335 3.960 1.049 0.000 0.232 76 G HA3 -0.255 4.335 3.960 1.049 0.000 0.232 76 G C 0.192 174.965 174.900 -0.212 0.000 0.986 76 G CA 0.207 45.163 45.100 -0.241 0.000 0.643 76 G HN 0.452 nan 8.290 nan 0.000 0.522 77 F N 1.384 121.342 119.950 0.013 0.000 2.120 77 F HA 0.043 5.196 4.527 1.043 0.000 0.300 77 F C 0.648 176.453 175.800 0.010 0.000 1.095 77 F CA 1.970 59.979 58.000 0.015 0.000 1.249 77 F CB -1.497 37.515 39.000 0.019 0.000 0.995 77 F HN 0.251 nan 8.300 nan 0.000 0.480 78 P HA -0.101 nan 4.420 nan 0.000 0.219 78 P C 1.926 179.258 177.300 0.053 0.000 1.150 78 P CA 1.152 64.310 63.100 0.096 0.000 0.814 78 P CB 0.021 31.764 31.700 0.073 0.000 0.787 79 V N -0.083 119.847 119.914 0.026 0.000 2.343 79 V HA -0.208 4.542 4.120 1.049 0.000 0.247 79 V C 2.280 178.377 176.094 0.005 0.000 1.051 79 V CA 1.480 63.781 62.300 0.002 0.000 1.036 79 V CB -1.065 30.743 31.823 -0.025 0.000 0.654 79 V HN 0.054 nan 8.190 nan 0.000 0.451 80 I N 0.216 120.797 120.570 0.018 0.000 2.286 80 I HA -0.178 4.621 4.170 1.049 0.000 0.248 80 I C 2.283 178.422 176.117 0.037 0.000 1.115 80 I CA 1.497 62.813 61.300 0.027 0.000 1.392 80 I CB -1.284 36.753 38.000 0.060 0.000 1.065 80 I HN 0.352 nan 8.210 nan 0.000 0.418 81 D N 0.480 120.913 120.400 0.055 0.000 2.117 81 D HA -0.198 5.072 4.640 1.049 0.000 0.197 81 D C 2.274 178.587 176.300 0.021 0.000 0.987 81 D CA 0.986 55.012 54.000 0.043 0.000 0.829 81 D CB -0.162 40.669 40.800 0.050 0.000 0.961 81 D HN 0.307 nan 8.370 nan 0.000 0.460 82 R N 0.578 121.088 120.500 0.016 0.000 2.070 82 R HA -0.120 4.849 4.340 1.049 0.000 0.233 82 R C 2.591 178.887 176.300 -0.006 0.000 1.137 82 R CA 1.596 57.699 56.100 0.004 0.000 0.945 82 R CB -0.155 30.146 30.300 0.002 0.000 0.845 82 R HN 0.223 nan 8.270 nan 0.000 0.430 83 M N -0.256 119.338 119.600 -0.011 0.000 2.229 83 M HA -0.041 5.069 4.480 1.049 0.000 0.264 83 M C 2.022 178.306 176.300 -0.027 0.000 1.063 83 M CA 1.701 56.986 55.300 -0.024 0.000 1.114 83 M CB -0.296 32.284 32.600 -0.033 0.000 1.387 83 M HN -0.139 nan 8.290 nan 0.000 0.420 84 K N 1.590 121.981 120.400 -0.016 0.000 2.026 84 K HA -0.002 4.948 4.320 1.049 0.000 0.208 84 K C 2.053 178.643 176.600 -0.017 0.000 1.048 84 K CA 2.155 58.432 56.287 -0.017 0.000 0.929 84 K CB -0.793 31.708 32.500 0.002 0.000 0.713 84 K HN 0.428 nan 8.250 nan 0.000 0.439 85 A N 0.565 123.379 122.820 -0.009 0.000 1.902 85 A HA -0.052 4.898 4.320 1.049 0.000 0.217 85 A C 2.403 179.978 177.584 -0.015 0.000 1.181 85 A CA 2.164 54.196 52.037 -0.009 0.000 0.623 85 A CB -1.137 17.861 19.000 -0.003 0.000 0.818 85 A HN 0.460 nan 8.150 nan 0.000 0.443 86 A N -0.768 122.040 122.820 -0.019 0.000 1.933 86 A HA 0.036 4.985 4.320 1.049 0.000 0.218 86 A C 2.197 179.761 177.584 -0.033 0.000 1.175 86 A CA 1.743 53.765 52.037 -0.024 0.000 0.628 86 A CB -0.745 18.240 19.000 -0.025 0.000 0.814 86 A HN 0.384 nan 8.150 nan 0.000 0.444 87 V N -0.022 119.867 119.914 -0.043 0.000 2.453 87 V HA -0.138 4.612 4.120 1.049 0.000 0.247 87 V C 2.471 178.534 176.094 -0.052 0.000 1.048 87 V CA 1.786 64.049 62.300 -0.061 0.000 1.049 87 V CB -0.579 31.191 31.823 -0.088 0.000 0.672 87 V HN 0.470 nan 8.190 nan 0.000 0.457 88 E N -0.043 120.135 120.200 -0.037 0.000 2.153 88 E HA -0.171 4.809 4.350 1.049 0.000 0.194 88 E C 2.487 179.075 176.600 -0.020 0.000 0.988 88 E CA 1.495 57.880 56.400 -0.025 0.000 0.811 88 E CB -0.339 29.353 29.700 -0.014 0.000 0.746 88 E HN 0.539 nan 8.360 nan 0.000 0.466 89 S N 0.112 115.800 115.700 -0.020 0.000 2.368 89 S HA -0.073 5.027 4.470 1.049 0.000 0.224 89 S C 1.992 176.581 174.600 -0.018 0.000 1.029 89 S CA 1.209 59.399 58.200 -0.016 0.000 0.988 89 S CB 0.030 63.221 63.200 -0.015 0.000 0.838 89 S HN 0.288 nan 8.310 nan 0.000 0.462 90 A N -0.412 122.393 122.820 -0.025 0.000 1.930 90 A HA 0.154 5.103 4.320 1.049 0.000 0.215 90 A C 1.103 178.672 177.584 -0.026 0.000 1.176 90 A CA 0.971 52.993 52.037 -0.026 0.000 0.632 90 A CB -0.371 18.610 19.000 -0.033 0.000 0.819 90 A HN 0.621 nan 8.150 nan 0.000 0.445 91 c N -0.022 118.559 118.600 -0.032 0.000 3.287 91 c HA 0.417 5.617 4.570 1.049 0.000 0.260 91 c C -2.910 171.167 174.090 -0.020 0.000 1.133 91 c CA -1.638 54.675 56.329 -0.027 0.000 1.402 91 c CB 0.243 42.728 42.510 -0.042 0.000 1.832 91 c HN 0.242 nan 8.230 nan 0.000 0.509 92 P HA 0.064 nan 4.420 nan 0.000 0.262 92 P C 0.358 177.664 177.300 0.009 0.000 1.182 92 P CA 0.765 63.864 63.100 -0.002 0.000 0.761 92 P CB 0.262 31.962 31.700 0.001 0.000 0.795 93 R N 0.614 121.122 120.500 0.013 0.000 3.405 93 R HA -0.191 4.778 4.340 1.049 0.000 0.258 93 R C 0.438 176.769 176.300 0.053 0.000 1.030 93 R CA 0.953 57.071 56.100 0.030 0.000 0.691 93 R CB -2.642 27.677 30.300 0.031 0.000 1.093 93 R HN 0.532 nan 8.270 nan 0.000 0.448 94 T N -1.503 113.078 114.554 0.045 0.000 3.138 94 T HA 0.126 5.105 4.350 1.049 0.000 0.245 94 T C 0.675 175.461 174.700 0.143 0.000 0.982 94 T CA 0.386 62.546 62.100 0.099 0.000 1.134 94 T CB 0.607 69.511 68.868 0.059 0.000 1.032 94 T HN 0.044 nan 8.240 nan 0.000 0.442 95 V N 4.367 124.241 119.914 -0.068 0.000 2.406 95 V HA 0.419 5.169 4.120 1.049 0.000 0.272 95 V C 0.511 176.598 176.094 -0.012 0.000 1.043 95 V CA -1.045 61.129 62.300 -0.209 0.000 0.915 95 V CB 0.833 32.364 31.823 -0.486 0.000 0.988 95 V HN 0.585 nan 8.190 nan 0.000 0.466 96 S N 3.466 119.232 115.700 0.111 0.000 2.584 96 S HA 0.049 5.149 4.470 1.049 0.000 0.270 96 S C 1.218 175.843 174.600 0.043 0.000 1.346 96 S CA -0.427 57.823 58.200 0.084 0.000 1.018 96 S CB 0.826 64.086 63.200 0.100 0.000 0.899 96 S HN 0.727 nan 8.310 nan 0.000 0.542 97 c N 1.510 120.136 118.600 0.042 0.000 2.435 97 c HA 0.049 5.249 4.570 1.049 0.000 0.279 97 c C 3.125 177.246 174.090 0.052 0.000 1.321 97 c CA 0.839 57.192 56.329 0.040 0.000 1.752 97 c CB -2.091 40.450 42.510 0.052 0.000 1.959 97 c HN 1.013 nan 8.230 nan 0.000 0.500 98 A N 0.832 123.688 122.820 0.061 0.000 1.902 98 A HA -0.216 4.733 4.320 1.049 0.000 0.217 98 A C 1.810 179.434 177.584 0.067 0.000 1.181 98 A CA 2.234 54.316 52.037 0.074 0.000 0.623 98 A CB -0.567 18.469 19.000 0.060 0.000 0.818 98 A HN 0.508 nan 8.150 nan 0.000 0.443 99 D N -0.707 119.727 120.400 0.058 0.000 2.123 99 D HA -0.080 5.189 4.640 1.049 0.000 0.200 99 D C 1.854 178.159 176.300 0.008 0.000 0.976 99 D CA 0.972 55.009 54.000 0.063 0.000 0.831 99 D CB -0.356 40.559 40.800 0.191 0.000 0.974 99 D HN 0.306 nan 8.370 nan 0.000 0.469 100 L N 0.549 121.765 121.223 -0.011 0.000 2.042 100 L HA -0.145 4.825 4.340 1.049 0.000 0.210 100 L C 2.062 178.898 176.870 -0.057 0.000 1.076 100 L CA 1.327 56.136 54.840 -0.051 0.000 0.749 100 L CB -0.548 41.486 42.059 -0.042 0.000 0.893 100 L HN 0.035 nan 8.230 nan 0.000 0.432 101 L N -1.316 119.894 121.223 -0.022 0.000 2.141 101 L HA -0.130 4.840 4.340 1.049 0.000 0.209 101 L C 2.254 179.024 176.870 -0.166 0.000 1.094 101 L CA 2.184 57.010 54.840 -0.023 0.000 0.763 101 L CB -0.954 41.154 42.059 0.082 0.000 0.908 101 L HN 0.316 nan 8.230 nan 0.000 0.437 102 T N -0.202 114.216 114.554 -0.226 0.000 2.737 102 T HA -0.101 4.879 4.350 1.049 0.000 0.265 102 T C 1.971 176.437 174.700 -0.391 0.000 1.038 102 T CA 1.905 63.682 62.100 -0.538 0.000 1.144 102 T CB -0.243 68.488 68.868 -0.229 0.000 0.866 102 T HN 0.309 nan 8.240 nan 0.000 0.434 103 I N 1.465 121.896 120.570 -0.232 0.000 2.226 103 I HA -0.159 4.641 4.170 1.049 0.000 0.245 103 I C 2.959 178.939 176.117 -0.227 0.000 1.100 103 I CA 1.041 62.206 61.300 -0.225 0.000 1.374 103 I CB -0.531 37.381 38.000 -0.146 0.000 1.057 103 I HN 0.184 nan 8.210 nan 0.000 0.413 104 A N 0.913 123.628 122.820 -0.176 0.000 1.908 104 A HA -0.198 4.752 4.320 1.049 0.000 0.218 104 A C 2.553 180.054 177.584 -0.138 0.000 1.181 104 A CA 2.008 53.964 52.037 -0.134 0.000 0.627 104 A CB -0.801 18.145 19.000 -0.091 0.000 0.818 104 A HN 0.446 nan 8.150 nan 0.000 0.445 105 A N -1.082 121.632 122.820 -0.176 0.000 1.873 105 A HA -0.203 4.747 4.320 1.049 0.000 0.215 105 A C 2.227 179.734 177.584 -0.128 0.000 1.186 105 A CA 1.791 53.765 52.037 -0.105 0.000 0.616 105 A CB -0.531 18.387 19.000 -0.137 0.000 0.823 105 A HN 0.562 nan 8.150 nan 0.000 0.442 106 Q N -0.673 118.949 119.800 -0.297 0.000 2.050 106 Q HA -0.211 4.758 4.340 1.049 0.000 0.202 106 Q C 2.029 177.777 176.000 -0.420 0.000 0.980 106 Q CA 1.775 57.250 55.803 -0.545 0.000 0.840 106 Q CB -0.327 27.815 28.738 -0.993 0.000 0.898 106 Q HN 0.651 nan 8.270 nan 0.000 0.424 107 Q N 0.012 119.629 119.800 -0.306 0.000 2.124 107 Q HA -0.058 4.912 4.340 1.049 0.000 0.202 107 Q C 2.218 178.141 176.000 -0.129 0.000 0.977 107 Q CA 1.343 57.021 55.803 -0.209 0.000 0.850 107 Q CB -0.217 28.424 28.738 -0.161 0.000 0.901 107 Q HN 0.299 nan 8.270 nan 0.000 0.429 108 S N 0.357 116.003 115.700 -0.089 0.000 2.368 108 S HA -0.093 5.007 4.470 1.049 0.000 0.225 108 S C 2.190 176.805 174.600 0.025 0.000 1.030 108 S CA 1.044 59.244 58.200 0.001 0.000 0.999 108 S CB -0.180 63.045 63.200 0.042 0.000 0.844 108 S HN 0.138 nan 8.310 nan 0.000 0.459 109 V N 1.725 121.589 119.914 -0.083 0.000 2.295 109 V HA -0.183 4.567 4.120 1.049 0.000 0.246 109 V C 2.517 178.406 176.094 -0.340 0.000 1.049 109 V CA 2.135 64.224 62.300 -0.351 0.000 1.024 109 V CB -1.278 30.265 31.823 -0.468 0.000 0.648 109 V HN 0.515 nan 8.190 nan 0.000 0.447 110 T N 0.286 114.707 114.554 -0.222 0.000 2.746 110 T HA -0.114 4.866 4.350 1.049 0.000 0.267 110 T C 1.891 176.548 174.700 -0.071 0.000 1.039 110 T CA 1.380 63.390 62.100 -0.151 0.000 1.142 110 T CB -0.298 68.489 68.868 -0.135 0.000 0.866 110 T HN 0.283 nan 8.240 nan 0.000 0.444 111 L N 0.699 121.895 121.223 -0.045 0.000 2.191 111 L HA -0.029 4.940 4.340 1.049 0.000 0.212 111 L C 2.648 179.550 176.870 0.054 0.000 1.103 111 L CA 0.906 55.749 54.840 0.005 0.000 0.769 111 L CB -0.458 41.607 42.059 0.009 0.000 0.908 111 L HN 0.238 nan 8.230 nan 0.000 0.438 112 A N -0.781 122.089 122.820 0.083 0.000 2.259 112 A HA 0.324 5.274 4.320 1.049 0.000 0.208 112 A C 1.633 179.297 177.584 0.133 0.000 1.201 112 A CA 0.729 52.866 52.037 0.167 0.000 0.824 112 A CB -0.338 18.862 19.000 0.334 0.000 0.838 112 A HN 0.521 nan 8.150 nan 0.000 0.485 113 G N -2.239 106.608 108.800 0.079 0.000 2.179 113 G HA2 -0.024 4.566 3.960 1.049 0.000 0.220 113 G HA3 -0.024 4.566 3.960 1.049 0.000 0.220 113 G C 0.736 175.721 174.900 0.141 0.000 0.990 113 G CA 0.179 45.352 45.100 0.121 0.000 0.646 113 G HN 1.267 nan 8.290 nan 0.000 0.517 114 G N 0.251 109.002 108.800 -0.083 0.000 2.535 114 G HA2 0.703 5.293 3.960 1.049 0.000 0.282 114 G HA3 0.703 5.293 3.960 1.049 0.000 0.282 114 G C -1.606 172.990 174.900 -0.507 0.000 1.350 114 G CA -0.397 44.407 45.100 -0.493 0.000 1.039 114 G HN 0.292 nan 8.290 nan 0.000 0.509 115 P HA 0.176 nan 4.420 nan 0.000 0.272 115 P C -0.570 176.772 177.300 0.071 0.000 1.230 115 P CA 0.007 62.936 63.100 -0.285 0.000 0.788 115 P CB 1.428 32.890 31.700 -0.396 0.000 0.949 116 S N 1.619 117.418 115.700 0.166 0.000 2.473 116 S HA 0.752 5.852 4.470 1.049 0.000 0.307 116 S C -1.438 173.353 174.600 0.318 0.000 1.094 116 S CA -0.588 57.710 58.200 0.162 0.000 1.070 116 S CB 0.043 63.273 63.200 0.050 0.000 1.019 116 S HN 0.625 nan 8.310 nan 0.000 0.480 117 W N 3.478 124.730 121.300 -0.081 0.000 3.059 117 W HA 0.603 5.891 4.660 1.047 0.000 0.329 117 W C -1.817 174.672 176.519 -0.051 0.000 1.246 117 W CA -1.077 56.233 57.345 -0.059 0.000 1.190 117 W CB 0.569 29.989 29.460 -0.066 0.000 1.423 117 W HN 0.496 nan 8.180 nan 0.000 0.571 118 R N 2.663 123.155 120.500 -0.014 0.000 2.207 118 R HA 0.465 5.435 4.340 1.049 0.000 0.334 118 R C 0.104 176.366 176.300 -0.064 0.000 1.013 118 R CA -0.821 55.204 56.100 -0.125 0.000 0.858 118 R CB 1.452 31.745 30.300 -0.012 0.000 1.094 118 R HN 0.538 nan 8.270 nan 0.000 0.457 119 V N 1.371 121.151 119.914 -0.223 0.000 2.775 119 V HA 0.356 5.106 4.120 1.049 0.000 0.299 119 V C -2.245 173.864 176.094 0.025 0.000 1.062 119 V CA -2.274 60.003 62.300 -0.037 0.000 1.063 119 V CB 0.669 32.415 31.823 -0.127 0.000 0.994 119 V HN 0.543 nan 8.190 nan 0.000 0.483 120 P HA 0.436 nan 4.420 nan 0.000 0.271 120 P C -0.687 176.608 177.300 -0.008 0.000 1.216 120 P CA 0.111 63.230 63.100 0.032 0.000 0.776 120 P CB 0.542 32.263 31.700 0.035 0.000 0.881 121 L N 1.048 122.241 121.223 -0.050 0.000 2.303 121 L HA 0.765 5.734 4.340 1.049 0.000 0.256 121 L C 1.083 177.666 176.870 -0.478 0.000 1.034 121 L CA -0.541 54.210 54.840 -0.149 0.000 0.832 121 L CB 1.939 43.983 42.059 -0.025 0.000 1.403 121 L HN 0.623 nan 8.230 nan 0.000 0.419 122 G N 0.135 108.413 108.800 -0.871 0.000 2.273 122 G HA2 -0.132 4.458 3.960 1.049 0.000 0.162 122 G HA3 -0.132 4.458 3.960 1.049 0.000 0.162 122 G C 0.057 174.561 174.900 -0.660 0.000 1.006 122 G CA -0.677 43.538 45.100 -1.475 0.000 0.704 122 G HN 0.439 nan 8.290 nan 0.000 0.487 123 R N 0.280 120.574 120.500 -0.342 0.000 2.641 123 R HA 0.671 5.641 4.340 1.049 0.000 0.269 123 R C 0.542 176.785 176.300 -0.095 0.000 1.074 123 R CA 0.145 56.154 56.100 -0.153 0.000 1.133 123 R CB 0.579 30.845 30.300 -0.057 0.000 1.029 123 R HN 0.262 nan 8.270 nan 0.000 0.488 124 R N 0.310 120.784 120.500 -0.044 0.000 2.892 124 R HA 0.264 5.234 4.340 1.049 0.000 0.265 124 R C -1.019 175.293 176.300 0.021 0.000 1.025 124 R CA -0.994 55.106 56.100 0.001 0.000 0.982 124 R CB 1.352 31.655 30.300 0.005 0.000 1.185 124 R HN 0.515 nan 8.270 nan 0.000 0.484 125 D N 0.949 121.370 120.400 0.036 0.000 2.256 125 D HA 0.081 5.350 4.640 1.049 0.000 0.250 125 D C 0.116 176.438 176.300 0.037 0.000 1.093 125 D CA -0.017 54.007 54.000 0.040 0.000 0.882 125 D CB 1.488 42.315 40.800 0.044 0.000 1.185 125 D HN 0.488 nan 8.370 nan 0.000 0.437 126 S N 1.111 116.837 115.700 0.043 0.000 2.580 126 S HA 0.110 5.209 4.470 1.049 0.000 0.266 126 S C 0.986 175.583 174.600 -0.005 0.000 1.354 126 S CA -0.416 57.809 58.200 0.042 0.000 1.008 126 S CB 0.616 63.868 63.200 0.088 0.000 0.898 126 S HN 0.455 nan 8.310 nan 0.000 0.555 127 L N 0.940 122.144 121.223 -0.031 0.000 2.667 127 L HA 0.299 5.269 4.340 1.049 0.000 0.232 127 L C 0.773 177.540 176.870 -0.172 0.000 1.138 127 L CA -0.172 54.641 54.840 -0.045 0.000 0.921 127 L CB -0.657 41.397 42.059 -0.008 0.000 1.180 127 L HN 0.851 nan 8.230 nan 0.000 0.487 128 Q N -1.122 118.421 119.800 -0.428 0.000 2.756 128 Q HA 0.713 5.683 4.340 1.049 0.000 0.295 128 Q C -1.691 173.517 176.000 -1.320 0.000 0.903 128 Q CA -0.911 54.221 55.803 -1.118 0.000 0.768 128 Q CB 2.004 30.155 28.738 -0.978 0.000 1.472 128 Q HN -0.087 nan 8.270 nan 0.000 0.416 129 A N 0.652 122.397 122.820 -1.791 0.000 2.330 129 A HA 0.840 5.790 4.320 1.049 0.000 0.329 129 A C -1.368 175.585 177.584 -1.053 0.000 1.135 129 A CA -0.684 50.758 52.037 -0.993 0.000 0.817 129 A CB 0.681 19.408 19.000 -0.455 0.000 1.269 129 A HN 0.520 nan 8.150 nan 0.000 0.469 130 F N 2.020 121.867 119.950 -0.171 0.000 2.564 130 F HA 0.273 5.428 4.527 1.046 0.000 0.361 130 F C 0.804 176.571 175.800 -0.055 0.000 1.161 130 F CA -0.501 57.437 58.000 -0.103 0.000 1.198 130 F CB 1.108 40.052 39.000 -0.093 0.000 1.424 130 F HN 0.494 nan 8.300 nan 0.000 0.517 131 L N 1.132 122.395 121.223 0.067 0.000 2.017 131 L HA -0.123 4.846 4.340 1.049 0.000 0.208 131 L C 1.843 178.747 176.870 0.057 0.000 1.073 131 L CA 2.131 56.995 54.840 0.041 0.000 0.745 131 L CB -0.369 41.695 42.059 0.010 0.000 0.894 131 L HN 0.357 nan 8.230 nan 0.000 0.432 132 D N -0.560 119.887 120.400 0.079 0.000 2.117 132 D HA -0.193 5.077 4.640 1.049 0.000 0.197 132 D C 2.210 178.567 176.300 0.095 0.000 0.987 132 D CA 1.423 55.477 54.000 0.089 0.000 0.829 132 D CB -0.159 40.695 40.800 0.089 0.000 0.961 132 D HN 0.305 nan 8.370 nan 0.000 0.460 133 L N 0.928 122.214 121.223 0.105 0.000 2.093 133 L HA -0.050 4.920 4.340 1.049 0.000 0.208 133 L C 2.157 179.053 176.870 0.043 0.000 1.085 133 L CA 1.408 56.285 54.840 0.061 0.000 0.755 133 L CB -0.673 41.400 42.059 0.023 0.000 0.904 133 L HN -0.059 nan 8.230 nan 0.000 0.435 134 A N -0.623 122.228 122.820 0.051 0.000 1.898 134 A HA -0.196 4.753 4.320 1.049 0.000 0.216 134 A C 2.069 179.669 177.584 0.027 0.000 1.181 134 A CA 1.732 53.771 52.037 0.004 0.000 0.620 134 A CB -0.687 18.310 19.000 -0.006 0.000 0.819 134 A HN 0.559 nan 8.150 nan 0.000 0.442 135 N N 0.315 119.066 118.700 0.086 0.000 2.223 135 N HA -0.069 5.301 4.740 1.049 0.000 0.185 135 N C 1.736 177.361 175.510 0.192 0.000 1.016 135 N CA 1.450 54.618 53.050 0.197 0.000 0.863 135 N CB -0.402 38.254 38.487 0.281 0.000 0.983 135 N HN 0.497 nan 8.380 nan 0.000 0.429 136 A N 0.544 123.447 122.820 0.139 0.000 1.935 136 A HA 0.050 4.999 4.320 1.049 0.000 0.214 136 A C 1.889 179.555 177.584 0.136 0.000 1.178 136 A CA 0.897 53.016 52.037 0.136 0.000 0.640 136 A CB -0.075 18.985 19.000 0.099 0.000 0.825 136 A HN 0.160 nan 8.150 nan 0.000 0.447 137 N N -0.339 118.416 118.700 0.091 0.000 2.409 137 N HA 0.157 5.527 4.740 1.049 0.000 0.174 137 N C 0.175 175.767 175.510 0.137 0.000 1.037 137 N CA 0.195 53.307 53.050 0.104 0.000 0.898 137 N CB -0.185 38.322 38.487 0.034 0.000 1.010 137 N HN 0.375 nan 8.380 nan 0.000 0.445 138 L N 3.232 124.453 121.223 -0.003 0.000 2.410 138 L HA 0.227 5.197 4.340 1.049 0.000 0.273 138 L C -1.826 174.964 176.870 -0.134 0.000 1.144 138 L CA -1.433 53.301 54.840 -0.176 0.000 0.863 138 L CB 0.398 42.203 42.059 -0.422 0.000 1.140 138 L HN -0.010 nan 8.230 nan 0.000 0.463 139 P HA 0.254 nan 4.420 nan 0.000 0.274 139 P C -1.076 175.724 177.300 -0.833 0.000 1.246 139 P CA -0.460 62.348 63.100 -0.486 0.000 0.795 139 P CB 1.384 33.056 31.700 -0.046 0.000 1.006 140 A N 2.109 123.891 122.820 -1.730 0.000 2.356 140 A HA 0.583 5.533 4.320 1.049 0.000 0.323 140 A C -1.726 175.286 177.584 -0.954 0.000 1.119 140 A CA -1.716 49.551 52.037 -1.282 0.000 0.790 140 A CB 0.818 18.784 19.000 -1.723 0.000 1.273 140 A HN 0.349 nan 8.150 nan 0.000 0.452 141 P HA -0.136 nan 4.420 nan 0.000 0.221 141 P C 0.732 178.052 177.300 0.034 0.000 1.145 141 P CA 1.323 64.328 63.100 -0.158 0.000 0.795 141 P CB -0.153 31.509 31.700 -0.063 0.000 0.775 142 F N -3.588 116.469 119.950 0.178 0.000 2.732 142 F HA 0.371 4.991 4.527 0.155 0.000 0.303 142 F C 0.606 176.636 175.800 0.383 0.000 1.110 142 F CA -1.562 56.601 58.000 0.271 0.000 1.355 142 F CB -1.284 37.852 39.000 0.228 0.000 1.081 142 F HN -0.363 nan 8.300 nan 0.000 0.565 143 F N 2.676 122.619 119.950 -0.012 0.000 2.506 143 F HA 0.254 5.417 4.527 1.060 0.000 0.351 143 F C 1.394 177.276 175.800 0.136 0.000 1.136 143 F CA -1.307 56.736 58.000 0.071 0.000 1.298 143 F CB 0.523 39.524 39.000 0.001 0.000 1.145 143 F HN 0.087 nan 8.300 nan 0.000 0.593 144 T N 0.906 115.607 114.554 0.244 0.000 2.788 144 T HA 0.239 5.218 4.350 1.049 0.000 0.280 144 T C 1.129 175.921 174.700 0.152 0.000 0.984 144 T CA -0.782 61.423 62.100 0.175 0.000 0.972 144 T CB 0.810 69.737 68.868 0.098 0.000 1.039 144 T HN 0.469 nan 8.240 nan 0.000 0.530 145 L N 1.347 122.640 121.223 0.117 0.000 2.046 145 L HA 0.168 5.138 4.340 1.049 0.000 0.208 145 L C -0.907 176.004 176.870 0.068 0.000 1.077 145 L CA 1.531 56.425 54.840 0.090 0.000 0.747 145 L CB -1.693 40.404 42.059 0.063 0.000 0.896 145 L HN 0.521 nan 8.230 nan 0.000 0.432 146 P HA -0.175 nan 4.420 nan 0.000 0.217 146 P C 1.464 178.777 177.300 0.022 0.000 1.150 146 P CA 1.464 64.581 63.100 0.028 0.000 0.832 146 P CB -0.013 31.694 31.700 0.012 0.000 0.787 147 Q N -1.011 118.784 119.800 -0.009 0.000 2.123 147 Q HA -0.067 4.902 4.340 1.049 0.000 0.199 147 Q C 2.147 178.216 176.000 0.115 0.000 0.966 147 Q CA 1.009 56.742 55.803 -0.115 0.000 0.845 147 Q CB -0.585 27.875 28.738 -0.462 0.000 0.907 147 Q HN 0.287 nan 8.270 nan 0.000 0.439 148 L N 0.605 121.974 121.223 0.244 0.000 2.017 148 L HA -0.213 4.756 4.340 1.049 0.000 0.208 148 L C 2.270 179.285 176.870 0.242 0.000 1.073 148 L CA 1.332 56.369 54.840 0.329 0.000 0.745 148 L CB -0.307 41.858 42.059 0.176 0.000 0.894 148 L HN 0.135 nan 8.230 nan 0.000 0.432 149 K N -0.227 120.247 120.400 0.123 0.000 2.057 149 K HA -0.179 4.771 4.320 1.049 0.000 0.207 149 K C 1.735 178.444 176.600 0.181 0.000 1.049 149 K CA 1.506 57.857 56.287 0.107 0.000 0.931 149 K CB -0.186 32.347 32.500 0.055 0.000 0.714 149 K HN 0.240 nan 8.250 nan 0.000 0.440 150 D N 0.380 120.869 120.400 0.148 0.000 2.117 150 D HA -0.147 5.123 4.640 1.049 0.000 0.197 150 D C 2.117 178.540 176.300 0.205 0.000 0.987 150 D CA 1.747 55.825 54.000 0.129 0.000 0.829 150 D CB -0.327 40.508 40.800 0.058 0.000 0.961 150 D HN 0.195 nan 8.370 nan 0.000 0.460 151 S N -0.131 115.767 115.700 0.331 0.000 2.368 151 S HA -0.172 4.927 4.470 1.049 0.000 0.225 151 S C 2.080 176.940 174.600 0.434 0.000 1.030 151 S CA 0.703 59.163 58.200 0.432 0.000 0.999 151 S CB -0.763 62.825 63.200 0.647 0.000 0.844 151 S HN 0.088 nan 8.310 nan 0.000 0.459 152 F N 2.353 122.465 119.950 0.269 0.000 2.146 152 F HA 0.199 5.349 4.527 1.040 0.000 0.298 152 F C 2.774 178.581 175.800 0.011 0.000 1.096 152 F CA 0.863 58.981 58.000 0.197 0.000 1.275 152 F CB -0.507 38.639 39.000 0.243 0.000 1.008 152 F HN 0.111 nan 8.300 nan 0.000 0.480 153 R N -0.200 120.433 120.500 0.223 0.000 2.120 153 R HA -0.199 4.771 4.340 1.049 0.000 0.234 153 R C 1.889 178.195 176.300 0.011 0.000 1.123 153 R CA 1.430 57.586 56.100 0.093 0.000 0.975 153 R CB -0.727 29.626 30.300 0.088 0.000 0.866 153 R HN 0.241 nan 8.270 nan 0.000 0.446 154 N N 0.713 119.422 118.700 0.016 0.000 2.205 154 N HA -0.138 5.232 4.740 1.049 0.000 0.186 154 N C 1.469 176.902 175.510 -0.128 0.000 1.015 154 N CA 1.487 54.517 53.050 -0.033 0.000 0.862 154 N CB 0.171 38.663 38.487 0.009 0.000 0.986 154 N HN 0.174 nan 8.380 nan 0.000 0.429 155 V N -4.630 115.133 119.914 -0.251 0.000 3.647 155 V HA 0.559 5.308 4.120 1.049 0.000 0.279 155 V C 1.245 177.160 176.094 -0.298 0.000 1.314 155 V CA 0.526 62.597 62.300 -0.382 0.000 1.125 155 V CB -0.082 31.260 31.823 -0.801 0.000 0.907 155 V HN 0.310 nan 8.190 nan 0.000 0.434 156 G N 0.634 109.321 108.800 -0.189 0.000 2.192 156 G HA2 -0.154 4.435 3.960 1.049 0.000 0.193 156 G HA3 -0.154 4.435 3.960 1.049 0.000 0.193 156 G C -0.129 174.730 174.900 -0.068 0.000 0.999 156 G CA -0.076 44.953 45.100 -0.119 0.000 0.659 156 G HN 0.473 nan 8.290 nan 0.000 0.503 157 L N 1.832 123.025 121.223 -0.049 0.000 2.288 157 L HA 0.407 5.376 4.340 1.049 0.000 0.283 157 L C 1.027 177.978 176.870 0.134 0.000 1.072 157 L CA -0.885 53.996 54.840 0.068 0.000 0.862 157 L CB 0.843 42.995 42.059 0.156 0.000 1.245 157 L HN -0.030 nan 8.230 nan 0.000 0.432 158 N N 1.753 120.503 118.700 0.083 0.000 2.354 158 N HA 0.002 5.372 4.740 1.049 0.000 0.179 158 N C 0.465 176.024 175.510 0.082 0.000 1.021 158 N CA 0.591 53.687 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 0.475 nan 8.380 nan 0.000 0.437 159 R N 0.343 120.897 120.500 0.089 0.000 2.438 159 R HA 0.230 5.200 4.340 1.049 0.000 0.287 159 R C 1.097 177.443 176.300 0.078 0.000 1.077 159 R CA -0.128 56.018 56.100 0.076 0.000 1.034 159 R CB 0.680 31.024 30.300 0.073 0.000 0.993 159 R HN -0.041 nan 8.270 nan 0.000 0.459 160 S N 0.835 116.563 115.700 0.046 0.000 2.419 160 S HA -0.165 4.934 4.470 1.049 0.000 0.233 160 S C 1.846 176.475 174.600 0.048 0.000 1.016 160 S CA 1.421 59.634 58.200 0.021 0.000 0.974 160 S CB -0.044 63.157 63.200 0.002 0.000 0.786 160 S HN 0.697 nan 8.310 nan 0.000 0.492 161 S N 1.324 117.074 115.700 0.083 0.000 2.402 161 S HA -0.142 4.957 4.470 1.049 0.000 0.229 161 S C 1.478 176.199 174.600 0.202 0.000 1.021 161 S CA 1.131 59.428 58.200 0.161 0.000 0.974 161 S CB -0.397 62.901 63.200 0.164 0.000 0.800 161 S HN 0.420 nan 8.310 nan 0.000 0.484 162 D N 1.166 121.665 120.400 0.164 0.000 2.092 162 D HA -0.101 5.168 4.640 1.049 0.000 0.193 162 D C 1.937 178.379 176.300 0.237 0.000 0.994 162 D CA 1.125 55.258 54.000 0.220 0.000 0.828 162 D CB -0.570 40.404 40.800 0.291 0.000 0.963 162 D HN 0.374 nan 8.370 nan 0.000 0.450 163 L N 0.855 122.096 121.223 0.029 0.000 1.994 163 L HA -0.143 4.827 4.340 1.049 0.000 0.208 163 L C 2.300 179.127 176.870 -0.073 0.000 1.071 163 L CA 1.407 56.019 54.840 -0.380 0.000 0.745 163 L CB -0.532 41.200 42.059 -0.546 0.000 0.892 163 L HN -0.131 nan 8.230 nan 0.000 0.431 164 V N 0.044 120.019 119.914 0.103 0.000 2.358 164 V HA -0.227 4.522 4.120 1.049 0.000 0.246 164 V C 2.770 179.200 176.094 0.561 0.000 1.047 164 V CA 1.546 64.024 62.300 0.296 0.000 1.035 164 V CB -1.388 30.564 31.823 0.215 0.000 0.658 164 V HN 0.599 nan 8.190 nan 0.000 0.452 165 A N -0.218 122.952 122.820 0.584 0.000 1.873 165 A HA -0.092 4.857 4.320 1.049 0.000 0.215 165 A C 2.191 180.112 177.584 0.563 0.000 1.186 165 A CA 1.555 53.962 52.037 0.618 0.000 0.616 165 A CB -0.511 18.704 19.000 0.357 0.000 0.823 165 A HN 0.487 nan 8.150 nan 0.000 0.442 166 L N -0.281 121.135 121.223 0.323 0.000 2.201 166 L HA -0.103 4.866 4.340 1.049 0.000 0.212 166 L C 2.535 179.430 176.870 0.042 0.000 1.105 166 L CA 1.096 56.066 54.840 0.216 0.000 0.775 166 L CB -0.278 41.876 42.059 0.159 0.000 0.913 166 L HN 0.277 nan 8.230 nan 0.000 0.440 167 S N 0.132 115.806 115.700 -0.042 0.000 2.469 167 S HA -0.092 5.007 4.470 1.049 0.000 0.238 167 S C 1.945 176.086 174.600 -0.765 0.000 0.998 167 S CA 0.930 58.903 58.200 -0.378 0.000 0.957 167 S CB -0.338 62.784 63.200 -0.130 0.000 0.764 167 S HN 0.617 nan 8.310 nan 0.000 0.514 168 G N 1.095 109.681 108.800 -0.357 0.000 2.625 168 G HA2 0.008 4.598 3.960 1.049 0.000 0.214 168 G HA3 0.008 4.598 3.960 1.049 0.000 0.214 168 G C 1.248 175.795 174.900 -0.587 0.000 1.132 168 G CA 0.574 45.297 45.100 -0.628 0.000 0.782 168 G HN 0.550 nan 8.290 nan 0.000 0.538 169 G N -0.421 108.183 108.800 -0.326 0.000 2.498 169 G HA2 -0.130 4.460 3.960 1.049 0.000 0.219 169 G HA3 -0.130 4.460 3.960 1.049 0.000 0.219 169 G C 1.097 175.911 174.900 -0.143 0.000 1.119 169 G CA 0.263 45.316 45.100 -0.078 0.000 0.766 169 G HN 0.681 nan 8.290 nan 0.000 0.552 170 H N -0.499 118.204 119.070 -0.611 0.000 2.607 170 H HA 0.135 5.319 4.556 1.046 0.000 0.288 170 H C 1.973 177.133 175.328 -0.280 0.000 1.058 170 H CA 0.209 55.883 56.048 -0.624 0.000 1.178 170 H CB 0.476 29.775 29.762 -0.770 0.000 1.340 170 H HN 0.245 nan 8.280 nan 0.000 0.591 171 T N 0.672 115.068 114.554 -0.263 0.000 3.113 171 T HA -0.007 4.973 4.350 1.049 0.000 0.256 171 T C -0.192 174.544 174.700 0.061 0.000 1.131 171 T CA 0.116 62.089 62.100 -0.212 0.000 1.074 171 T CB -0.061 68.440 68.868 -0.612 0.000 0.944 171 T HN 0.340 nan 8.240 nan 0.000 0.516 172 F N -1.594 118.345 119.950 -0.019 0.000 2.789 172 F HA 0.712 5.868 4.527 1.048 0.000 0.319 172 F C 0.003 175.881 175.800 0.130 0.000 1.168 172 F CA -1.763 56.284 58.000 0.077 0.000 0.934 172 F CB 0.772 39.825 39.000 0.088 0.000 1.375 172 F HN 0.134 nan 8.300 nan 0.000 0.480 173 G N 1.384 110.252 108.800 0.113 0.000 2.710 173 G HA2 0.215 4.804 3.960 1.049 0.000 0.668 173 G HA3 0.215 4.804 3.960 1.049 0.000 0.668 173 G C -1.701 173.352 174.900 0.255 0.000 1.320 173 G CA -0.748 44.376 45.100 0.040 0.000 0.860 173 G HN 0.786 nan 8.290 nan 0.000 0.538 174 K N -0.001 120.526 120.400 0.213 0.000 2.281 174 K HA 0.691 5.641 4.320 1.049 0.000 0.242 174 K C -0.240 176.424 176.600 0.106 0.000 0.971 174 K CA -1.012 55.353 56.287 0.130 0.000 0.834 174 K CB 2.108 34.642 32.500 0.057 0.000 1.181 174 K HN 0.798 nan 8.250 nan 0.000 0.435 175 N N 0.596 119.203 118.700 -0.154 0.000 2.310 175 N HA 0.101 5.470 4.740 1.049 0.000 0.292 175 N C -1.366 174.119 175.510 -0.042 0.000 1.049 175 N CA -0.372 52.562 53.050 -0.193 0.000 0.849 175 N CB 1.466 39.455 38.487 -0.830 0.000 1.532 175 N HN 0.302 nan 8.380 nan 0.000 0.479 176 Q N 1.775 121.649 119.800 0.123 0.000 2.373 176 Q HA 0.173 5.143 4.340 1.049 0.000 0.255 176 Q C 0.661 176.622 176.000 -0.065 0.000 0.980 176 Q CA -0.477 55.324 55.803 -0.003 0.000 0.882 176 Q CB 1.002 29.682 28.738 -0.097 0.000 1.249 176 Q HN 0.751 nan 8.270 nan 0.000 0.438 177 c N 1.679 120.227 118.600 -0.086 0.000 2.403 177 c HA -0.206 4.993 4.570 1.049 0.000 0.277 177 c C 2.461 176.496 174.090 -0.091 0.000 1.248 177 c CA 1.270 57.558 56.329 -0.068 0.000 1.762 177 c CB -1.173 41.310 42.510 -0.045 0.000 2.014 177 c HN 0.957 nan 8.230 nan 0.000 0.486 178 R N 0.345 120.712 120.500 -0.221 0.000 2.133 178 R HA -0.189 4.780 4.340 1.049 0.000 0.247 178 R C 1.547 177.720 176.300 -0.212 0.000 1.151 178 R CA 2.140 58.066 56.100 -0.290 0.000 0.971 178 R CB -0.979 29.017 30.300 -0.506 0.000 0.866 178 R HN 0.413 nan 8.270 nan 0.000 0.447 179 F N 1.488 121.480 119.950 0.069 0.000 2.748 179 F HA 0.191 5.267 4.527 0.916 0.000 0.299 179 F C 1.856 177.714 175.800 0.097 0.000 1.154 179 F CA 0.055 58.117 58.000 0.103 0.000 1.446 179 F CB 0.020 39.072 39.000 0.086 0.000 1.112 179 F HN 0.151 nan 8.300 nan 0.000 0.584 180 I N -5.103 115.573 120.570 0.176 0.000 4.338 180 I HA 0.107 4.906 4.170 1.049 0.000 0.329 180 I C 1.562 177.727 176.117 0.080 0.000 1.378 180 I CA 0.025 61.391 61.300 0.110 0.000 1.170 180 I CB -0.066 37.937 38.000 0.006 0.000 1.206 180 I HN -0.199 nan 8.210 nan 0.000 0.432 181 M N 2.654 122.321 119.600 0.111 0.000 2.144 181 M HA -0.172 4.938 4.480 1.049 0.000 0.260 181 M C 1.964 178.382 176.300 0.197 0.000 1.067 181 M CA 2.047 57.449 55.300 0.170 0.000 1.095 181 M CB -1.138 31.555 32.600 0.156 0.000 1.365 181 M HN 0.580 nan 8.290 nan 0.000 0.406 182 D N 0.009 120.526 120.400 0.195 0.000 2.117 182 D HA -0.188 5.081 4.640 1.049 0.000 0.198 182 D C 1.914 178.387 176.300 0.288 0.000 0.982 182 D CA 1.216 55.360 54.000 0.240 0.000 0.828 182 D CB -0.710 40.236 40.800 0.243 0.000 0.967 182 D HN 0.372 nan 8.370 nan 0.000 0.464 183 R N 0.103 120.744 120.500 0.234 0.000 2.120 183 R HA 0.029 4.999 4.340 1.049 0.000 0.234 183 R C 2.629 178.853 176.300 -0.127 0.000 1.123 183 R CA 0.845 56.951 56.100 0.009 0.000 0.975 183 R CB -0.265 29.972 30.300 -0.106 0.000 0.866 183 R HN 0.311 nan 8.270 nan 0.000 0.446 184 L N -1.439 119.657 121.223 -0.211 0.000 2.209 184 L HA -0.048 4.921 4.340 1.049 0.000 0.207 184 L C 1.245 177.673 176.870 -0.737 0.000 1.094 184 L CA 1.124 55.623 54.840 -0.567 0.000 0.790 184 L CB -0.047 41.494 42.059 -0.863 0.000 0.932 184 L HN 0.174 nan 8.230 nan 0.000 0.447 185 Y N -2.436 117.887 120.300 0.039 0.000 2.494 185 Y HA 0.241 5.417 4.550 1.043 0.000 0.271 185 Y C 0.531 176.467 175.900 0.059 0.000 1.113 185 Y CA -0.749 57.373 58.100 0.037 0.000 1.240 185 Y CB 0.514 38.986 38.460 0.020 0.000 1.268 185 Y HN 0.041 nan 8.280 nan 0.000 0.510 186 N N 0.216 119.049 118.700 0.221 0.000 2.827 186 N HA 0.098 5.468 4.740 1.049 0.000 0.240 186 N C -2.026 173.598 175.510 0.190 0.000 1.352 186 N CA -0.293 52.859 53.050 0.171 0.000 0.760 186 N CB -0.057 38.506 38.487 0.126 0.000 1.426 186 N HN 0.013 nan 8.380 nan 0.000 0.561 187 F N 3.035 123.009 119.950 0.039 0.000 2.424 187 F HA 0.401 5.553 4.527 1.041 0.000 0.356 187 F C 1.261 177.083 175.800 0.036 0.000 1.110 187 F CA 0.092 58.115 58.000 0.039 0.000 1.161 187 F CB 0.942 39.962 39.000 0.033 0.000 1.115 187 F HN 0.516 nan 8.300 nan 0.000 0.507 188 S N 5.594 120.968 115.700 -0.543 0.000 3.614 188 S HA -0.292 4.808 4.470 1.049 0.000 0.360 188 S C 0.448 174.955 174.600 -0.156 0.000 1.023 188 S CA 0.927 58.880 58.200 -0.413 0.000 1.114 188 S CB -1.676 61.224 63.200 -0.499 0.000 0.907 188 S HN 0.990 nan 8.310 nan 0.000 0.470 189 N N -1.382 117.265 118.700 -0.089 0.000 2.725 189 N HA -0.213 5.156 4.740 1.049 0.000 0.249 189 N C 0.714 176.223 175.510 -0.003 0.000 1.103 189 N CA 1.543 54.572 53.050 -0.034 0.000 0.707 189 N CB -2.070 36.389 38.487 -0.046 0.000 1.043 189 N HN 0.953 nan 8.380 nan 0.000 0.553 190 T N -4.482 110.087 114.554 0.025 0.000 3.065 190 T HA 0.341 5.320 4.350 1.049 0.000 0.252 190 T C 1.519 176.253 174.700 0.057 0.000 1.099 190 T CA 1.136 63.265 62.100 0.048 0.000 1.063 190 T CB 0.554 69.471 68.868 0.083 0.000 0.948 190 T HN 0.631 nan 8.240 nan 0.000 0.506 191 G N 1.199 110.038 108.800 0.066 0.000 2.168 191 G HA2 -0.202 4.387 3.960 1.049 0.000 0.263 191 G HA3 -0.202 4.387 3.960 1.049 0.000 0.263 191 G C -0.125 174.827 174.900 0.085 0.000 0.977 191 G CA 0.537 45.678 45.100 0.070 0.000 0.659 191 G HN 0.649 nan 8.290 nan 0.000 0.533 192 L N 0.637 121.919 121.223 0.099 0.000 2.333 192 L HA 0.606 5.576 4.340 1.049 0.000 0.263 192 L C -1.971 174.961 176.870 0.104 0.000 1.014 192 L CA -2.695 52.199 54.840 0.089 0.000 0.820 192 L CB 2.436 44.538 42.059 0.072 0.000 1.352 192 L HN -0.131 nan 8.230 nan 0.000 0.421 193 P HA -0.005 nan 4.420 nan 0.000 0.274 193 P C -1.109 176.170 177.300 -0.036 0.000 1.246 193 P CA -0.301 62.788 63.100 -0.017 0.000 0.795 193 P CB 0.634 32.275 31.700 -0.097 0.000 1.006 194 D N 1.831 122.103 120.400 -0.212 0.000 2.412 194 D HA 0.001 5.271 4.640 1.049 0.000 0.257 194 D C -1.049 175.108 176.300 -0.239 0.000 1.217 194 D CA -1.821 51.881 54.000 -0.497 0.000 0.897 194 D CB 0.297 40.495 40.800 -1.004 0.000 1.132 194 D HN 0.191 nan 8.370 nan 0.000 0.493 195 P HA -0.121 nan 4.420 nan 0.000 0.225 195 P C 0.870 178.134 177.300 -0.060 0.000 1.148 195 P CA 0.947 64.013 63.100 -0.057 0.000 0.779 195 P CB -0.081 31.616 31.700 -0.004 0.000 0.780 196 T N -3.474 111.022 114.554 -0.097 0.000 3.129 196 T HA 0.151 5.130 4.350 1.049 0.000 0.251 196 T C 0.568 175.238 174.700 -0.049 0.000 1.117 196 T CA -0.353 61.717 62.100 -0.051 0.000 1.034 196 T CB -0.576 68.270 68.868 -0.037 0.000 0.968 196 T HN -0.088 nan 8.240 nan 0.000 0.526 197 L N 3.071 124.243 121.223 -0.084 0.000 2.264 197 L HA 0.431 5.400 4.340 1.049 0.000 0.289 197 L C -0.028 176.835 176.870 -0.011 0.000 1.044 197 L CA -0.984 53.827 54.840 -0.049 0.000 0.807 197 L CB 0.808 42.801 42.059 -0.110 0.000 1.192 197 L HN 0.164 nan 8.230 nan 0.000 0.425 198 N N 2.464 121.187 118.700 0.038 0.000 2.292 198 N HA -0.136 5.234 4.740 1.049 0.000 0.258 198 N C 0.905 176.439 175.510 0.040 0.000 1.261 198 N CA 0.934 54.007 53.050 0.039 0.000 0.845 198 N CB 1.052 39.566 38.487 0.045 0.000 1.064 198 N HN 0.890 nan 8.380 nan 0.000 0.471 199 T N 0.585 115.147 114.554 0.013 0.000 2.881 199 T HA -0.113 4.867 4.350 1.049 0.000 0.270 199 T C 1.658 176.366 174.700 0.014 0.000 1.068 199 T CA 1.600 63.701 62.100 0.001 0.000 1.131 199 T CB -0.265 68.601 68.868 -0.004 0.000 0.871 199 T HN 0.513 nan 8.240 nan 0.000 0.479 200 T N 0.590 115.166 114.554 0.037 0.000 2.812 200 T HA 0.017 4.996 4.350 1.049 0.000 0.264 200 T C 1.452 176.212 174.700 0.099 0.000 1.042 200 T CA 0.927 63.056 62.100 0.047 0.000 1.140 200 T CB -0.524 68.366 68.868 0.036 0.000 0.870 200 T HN 0.422 nan 8.240 nan 0.000 0.445 201 Y N 1.910 122.180 120.300 -0.050 0.000 2.293 201 Y HA 0.016 5.195 4.550 1.050 0.000 0.291 201 Y C 2.049 177.909 175.900 -0.066 0.000 1.137 201 Y CA 0.067 58.134 58.100 -0.056 0.000 1.202 201 Y CB -0.733 37.689 38.460 -0.064 0.000 0.990 201 Y HN 0.104 nan 8.280 nan 0.000 0.537 202 L N 0.363 121.558 121.223 -0.046 0.000 2.042 202 L HA -0.245 4.724 4.340 1.049 0.000 0.210 202 L C 2.062 178.840 176.870 -0.152 0.000 1.076 202 L CA 1.958 56.701 54.840 -0.162 0.000 0.749 202 L CB -0.917 41.074 42.059 -0.115 0.000 0.893 202 L HN 0.112 nan 8.230 nan 0.000 0.432 203 Q N -0.578 119.179 119.800 -0.071 0.000 2.050 203 Q HA -0.142 4.828 4.340 1.049 0.000 0.202 203 Q C 2.262 178.231 176.000 -0.051 0.000 0.980 203 Q CA 2.338 58.114 55.803 -0.045 0.000 0.840 203 Q CB -1.030 27.702 28.738 -0.009 0.000 0.898 203 Q HN 0.552 nan 8.270 nan 0.000 0.424 204 T N 0.984 115.512 114.554 -0.043 0.000 2.708 204 T HA -0.092 4.887 4.350 1.049 0.000 0.266 204 T C 1.822 176.453 174.700 -0.115 0.000 1.037 204 T CA 1.062 63.140 62.100 -0.036 0.000 1.146 204 T CB -0.286 68.616 68.868 0.056 0.000 0.865 204 T HN 0.170 nan 8.240 nan 0.000 0.435 205 L N 0.217 121.285 121.223 -0.258 0.000 2.093 205 L HA -0.035 4.934 4.340 1.049 0.000 0.208 205 L C 2.850 179.623 176.870 -0.162 0.000 1.085 205 L CA 1.231 55.898 54.840 -0.287 0.000 0.755 205 L CB -0.454 41.324 42.059 -0.468 0.000 0.904 205 L HN 0.149 nan 8.230 nan 0.000 0.435 206 R N -0.153 120.263 120.500 -0.140 0.000 2.115 206 R HA -0.087 4.883 4.340 1.049 0.000 0.230 206 R C 2.334 178.661 176.300 0.046 0.000 1.111 206 R CA 1.093 57.177 56.100 -0.027 0.000 0.976 206 R CB -0.470 29.815 30.300 -0.026 0.000 0.870 206 R HN 0.414 nan 8.270 nan 0.000 0.445 207 G N 0.478 109.278 108.800 -0.001 0.000 2.421 207 G HA2 -0.162 4.428 3.960 1.049 0.000 0.217 207 G HA3 -0.162 4.428 3.960 1.049 0.000 0.217 207 G C 1.351 176.254 174.900 0.004 0.000 1.143 207 G CA 0.220 45.326 45.100 0.010 0.000 0.784 207 G HN 0.134 nan 8.290 nan 0.000 0.541 208 L N -0.346 120.868 121.223 -0.016 0.000 2.209 208 L HA 0.151 5.120 4.340 1.049 0.000 0.207 208 L C 0.571 177.436 176.870 -0.008 0.000 1.094 208 L CA 0.204 55.033 54.840 -0.019 0.000 0.790 208 L CB 0.216 42.249 42.059 -0.043 0.000 0.932 208 L HN 0.122 nan 8.230 nan 0.000 0.447 209 c N 1.041 119.647 118.600 0.010 0.000 3.169 209 c HA 0.342 5.542 4.570 1.049 0.000 0.232 209 c C -2.081 172.096 174.090 0.145 0.000 1.316 209 c CA -1.599 54.759 56.329 0.048 0.000 1.545 209 c CB -0.305 42.224 42.510 0.031 0.000 1.785 209 c HN 0.112 nan 8.230 nan 0.000 0.454 210 P HA 0.057 nan 4.420 nan 0.000 0.269 210 P C -0.057 177.200 177.300 -0.072 0.000 1.215 210 P CA 0.081 63.220 63.100 0.065 0.000 0.780 210 P CB 1.140 32.844 31.700 0.007 0.000 0.898 211 L N 2.947 123.949 121.223 -0.368 0.000 2.490 211 L HA -0.029 4.940 4.340 1.049 0.000 0.274 211 L C 1.010 177.740 176.870 -0.233 0.000 1.201 211 L CA 0.630 55.156 54.840 -0.524 0.000 0.869 211 L CB -0.779 40.803 42.059 -0.795 0.000 1.123 211 L HN 0.631 nan 8.230 nan 0.000 0.484 212 N N 1.314 119.916 118.700 -0.163 0.000 2.800 212 N HA -0.169 5.201 4.740 1.049 0.000 0.250 212 N C 0.322 175.791 175.510 -0.069 0.000 1.078 212 N CA 0.308 53.299 53.050 -0.099 0.000 0.804 212 N CB -0.890 37.539 38.487 -0.096 0.000 1.135 212 N HN 0.803 nan 8.380 nan 0.000 0.565 213 G N 0.497 109.260 108.800 -0.062 0.000 2.531 213 G HA2 0.230 4.820 3.960 1.049 0.000 0.281 213 G HA3 0.230 4.820 3.960 1.049 0.000 0.281 213 G C -0.218 174.663 174.900 -0.032 0.000 1.382 213 G CA -0.438 44.639 45.100 -0.038 0.000 1.045 213 G HN 0.298 nan 8.290 nan 0.000 0.533 214 N N 0.078 118.763 118.700 -0.025 0.000 2.416 214 N HA 0.029 5.398 4.740 1.049 0.000 0.271 214 N C 1.375 176.864 175.510 -0.035 0.000 1.245 214 N CA -0.422 52.612 53.050 -0.027 0.000 0.940 214 N CB 0.204 38.679 38.487 -0.020 0.000 1.175 214 N HN 0.325 nan 8.380 nan 0.000 0.483 215 L N 2.346 123.541 121.223 -0.047 0.000 2.376 215 L HA -0.068 4.902 4.340 1.049 0.000 0.219 215 L C 1.733 178.545 176.870 -0.096 0.000 1.133 215 L CA 0.562 55.358 54.840 -0.073 0.000 0.816 215 L CB -0.078 41.929 42.059 -0.086 0.000 0.933 215 L HN 0.536 nan 8.230 nan 0.000 0.449 216 S N -0.164 115.498 115.700 -0.064 0.000 2.593 216 S HA 0.228 5.328 4.470 1.049 0.000 0.217 216 S C 1.060 175.639 174.600 -0.034 0.000 0.966 216 S CA -0.085 58.084 58.200 -0.053 0.000 0.914 216 S CB -0.021 63.163 63.200 -0.027 0.000 0.776 216 S HN 0.359 nan 8.310 nan 0.000 0.523 217 A N 1.703 124.503 122.820 -0.034 0.000 2.531 217 A HA 0.393 5.343 4.320 1.049 0.000 0.236 217 A C 0.001 177.569 177.584 -0.027 0.000 1.062 217 A CA 0.126 52.148 52.037 -0.024 0.000 0.760 217 A CB -0.019 18.968 19.000 -0.023 0.000 0.995 217 A HN 0.466 nan 8.150 nan 0.000 0.501 218 L N 2.521 123.734 121.223 -0.017 0.000 2.309 218 L HA 0.626 5.595 4.340 1.049 0.000 0.282 218 L C -0.029 176.822 176.870 -0.032 0.000 1.036 218 L CA -0.625 54.203 54.840 -0.019 0.000 0.806 218 L CB 1.391 43.450 42.059 0.000 0.000 1.220 218 L HN 0.516 nan 8.230 nan 0.000 0.429 219 V N 1.907 121.783 119.914 -0.064 0.000 2.823 219 V HA 0.400 5.149 4.120 1.049 0.000 0.312 219 V C -0.818 175.224 176.094 -0.087 0.000 1.072 219 V CA -0.677 61.578 62.300 -0.074 0.000 0.937 219 V CB 2.524 34.280 31.823 -0.112 0.000 1.013 219 V HN 0.668 nan 8.190 nan 0.000 0.430 220 D N 3.921 124.309 120.400 -0.020 0.000 2.350 220 D HA 0.149 5.419 4.640 1.049 0.000 0.249 220 D C 0.497 176.820 176.300 0.038 0.000 1.119 220 D CA 0.256 54.280 54.000 0.040 0.000 0.886 220 D CB 1.393 42.245 40.800 0.087 0.000 1.195 220 D HN 0.518 nan 8.370 nan 0.000 0.437 221 F N 0.534 120.526 119.950 0.071 0.000 2.186 221 F HA -0.142 5.007 4.527 1.036 0.000 0.299 221 F C 1.345 177.217 175.800 0.120 0.000 1.090 221 F CA 0.930 58.978 58.000 0.080 0.000 1.307 221 F CB 0.251 39.286 39.000 0.058 0.000 1.019 221 F HN 0.199 nan 8.300 nan 0.000 0.489 222 D N 0.136 120.710 120.400 0.291 0.000 2.453 222 D HA 0.139 5.409 4.640 1.049 0.000 0.238 222 D C 0.950 177.303 176.300 0.090 0.000 1.088 222 D CA -0.245 53.854 54.000 0.166 0.000 0.854 222 D CB 0.827 41.715 40.800 0.146 0.000 1.076 222 D HN 0.233 nan 8.370 nan 0.000 0.533 223 L N 1.950 123.189 121.223 0.026 0.000 2.362 223 L HA 0.095 5.065 4.340 1.049 0.000 0.219 223 L C 1.709 178.564 176.870 -0.026 0.000 1.134 223 L CA 0.459 55.298 54.840 -0.001 0.000 0.807 223 L CB 0.065 42.064 42.059 -0.101 0.000 0.927 223 L HN 0.139 nan 8.230 nan 0.000 0.447 224 R N 0.891 121.366 120.500 -0.042 0.000 2.051 224 R HA 0.039 5.008 4.340 1.049 0.000 0.225 224 R C 0.507 176.807 176.300 -0.000 0.000 1.155 224 R CA 1.565 57.642 56.100 -0.038 0.000 0.945 224 R CB -0.183 30.080 30.300 -0.062 0.000 0.840 224 R HN 0.549 nan 8.270 nan 0.000 0.432 225 T N -1.795 112.770 114.554 0.018 0.000 3.226 225 T HA 0.310 5.290 4.350 1.049 0.000 0.378 225 T C -2.476 172.275 174.700 0.086 0.000 1.380 225 T CA -1.894 60.233 62.100 0.045 0.000 1.396 225 T CB 1.653 70.543 68.868 0.037 0.000 1.044 225 T HN -0.158 nan 8.240 nan 0.000 0.586 226 P HA -0.165 nan 4.420 nan 0.000 0.218 226 P C 1.462 178.881 177.300 0.198 0.000 1.152 226 P CA 1.616 64.799 63.100 0.140 0.000 0.857 226 P CB 0.073 31.835 31.700 0.103 0.000 0.787 227 T N -6.088 108.579 114.554 0.189 0.000 3.043 227 T HA 0.297 5.277 4.350 1.049 0.000 0.272 227 T C 0.427 175.313 174.700 0.310 0.000 0.990 227 T CA -0.228 62.028 62.100 0.259 0.000 0.897 227 T CB -0.384 68.584 68.868 0.166 0.000 1.111 227 T HN -0.091 nan 8.240 nan 0.000 0.529 228 I N 1.872 122.566 120.570 0.207 0.000 2.359 228 I HA 0.424 5.223 4.170 1.049 0.000 0.294 228 I C -0.690 175.454 176.117 0.046 0.000 0.987 228 I CA -1.279 60.111 61.300 0.150 0.000 1.225 228 I CB 1.434 39.497 38.000 0.105 0.000 1.366 228 I HN 0.114 nan 8.210 nan 0.000 0.466 229 F N 7.609 127.469 119.950 -0.149 0.000 2.439 229 F HA 0.209 5.364 4.527 1.048 0.000 0.356 229 F C -0.089 175.715 175.800 0.005 0.000 1.161 229 F CA -0.118 57.674 58.000 -0.347 0.000 1.151 229 F CB -0.213 38.445 39.000 -0.570 0.000 1.222 229 F HN 0.546 nan 8.300 nan 0.000 0.558 230 D N 2.486 122.793 120.400 -0.155 0.000 2.752 230 D HA 0.139 5.408 4.640 1.049 0.000 0.313 230 D C -0.147 176.185 176.300 0.053 0.000 1.225 230 D CA -0.770 53.321 54.000 0.151 0.000 0.976 230 D CB 0.163 41.014 40.800 0.085 0.000 1.443 230 D HN 0.244 nan 8.370 nan 0.000 0.515 231 N N -0.298 118.455 118.700 0.088 0.000 2.383 231 N HA -0.069 5.300 4.740 1.049 0.000 0.192 231 N C 0.556 176.037 175.510 -0.048 0.000 1.141 231 N CA -0.029 52.990 53.050 -0.053 0.000 0.851 231 N CB 0.006 38.511 38.487 0.031 0.000 0.976 231 N HN 0.193 nan 8.380 nan 0.000 0.465 232 K N 0.523 120.880 120.400 -0.072 0.000 2.211 232 K HA -0.181 4.768 4.320 1.049 0.000 0.204 232 K C 1.384 177.907 176.600 -0.128 0.000 1.047 232 K CA 0.662 56.901 56.287 -0.081 0.000 0.935 232 K CB -0.794 31.667 32.500 -0.064 0.000 0.728 232 K HN 0.426 nan 8.250 nan 0.000 0.452 233 Y N 0.760 120.854 120.300 -0.344 0.000 2.151 233 Y HA -0.325 4.852 4.550 1.045 0.000 0.284 233 Y C 1.795 177.391 175.900 -0.507 0.000 1.166 233 Y CA 1.693 59.516 58.100 -0.461 0.000 1.163 233 Y CB -0.412 37.635 38.460 -0.689 0.000 0.974 233 Y HN 0.025 nan 8.280 nan 0.000 0.511 234 Y N -1.333 118.822 120.300 -0.242 0.000 2.395 234 Y HA -0.111 5.070 4.550 1.051 0.000 0.293 234 Y C 2.477 178.177 175.900 -0.335 0.000 1.123 234 Y CA 1.163 59.079 58.100 -0.306 0.000 1.227 234 Y CB -0.754 37.615 38.460 -0.151 0.000 1.012 234 Y HN -0.024 nan 8.280 nan 0.000 0.552 235 V N 0.501 120.329 119.914 -0.142 0.000 2.427 235 V HA -0.280 4.470 4.120 1.049 0.000 0.248 235 V C 1.842 177.774 176.094 -0.270 0.000 1.051 235 V CA 1.831 64.023 62.300 -0.180 0.000 1.048 235 V CB -0.534 31.212 31.823 -0.130 0.000 0.666 235 V HN 0.465 nan 8.190 nan 0.000 0.456 236 N N 0.595 119.111 118.700 -0.308 0.000 2.084 236 N HA -0.112 5.258 4.740 1.049 0.000 0.190 236 N C 1.832 177.110 175.510 -0.387 0.000 1.030 236 N CA 1.396 54.242 53.050 -0.339 0.000 0.849 236 N CB -0.520 37.762 38.487 -0.341 0.000 1.012 236 N HN 0.388 nan 8.380 nan 0.000 0.423 237 L N 1.353 122.285 121.223 -0.485 0.000 2.042 237 L HA -0.148 4.821 4.340 1.049 0.000 0.210 237 L C 2.011 178.441 176.870 -0.733 0.000 1.076 237 L CA 1.272 55.815 54.840 -0.494 0.000 0.749 237 L CB -0.542 41.233 42.059 -0.473 0.000 0.893 237 L HN 0.226 nan 8.230 nan 0.000 0.432 238 E N 0.246 119.931 120.200 -0.857 0.000 2.265 238 E HA -0.195 4.785 4.350 1.049 0.000 0.196 238 E C 1.234 177.522 176.600 -0.520 0.000 0.996 238 E CA 0.934 56.690 56.400 -1.074 0.000 0.832 238 E CB 0.012 29.352 29.700 -0.600 0.000 0.756 238 E HN 0.599 nan 8.360 nan 0.000 0.491 239 E N 0.345 120.336 120.200 -0.348 0.000 2.465 239 E HA 0.014 4.993 4.350 1.049 0.000 0.195 239 E C -0.346 176.170 176.600 -0.141 0.000 1.028 239 E CA -0.102 56.181 56.400 -0.195 0.000 0.899 239 E CB 0.583 30.170 29.700 -0.188 0.000 1.032 239 E HN 0.064 nan 8.360 nan 0.000 0.468 240 Q N -0.165 119.549 119.800 -0.142 0.000 2.494 240 Q HA -0.212 4.758 4.340 1.049 0.000 0.272 240 Q C 0.011 175.982 176.000 -0.047 0.000 1.145 240 Q CA 0.937 56.710 55.803 -0.049 0.000 0.943 240 Q CB -2.082 26.659 28.738 0.006 0.000 1.338 240 Q HN 0.367 nan 8.270 nan 0.000 0.492 241 K N -0.179 120.140 120.400 -0.135 0.000 2.514 241 K HA 0.267 5.217 4.320 1.049 0.000 0.207 241 K C 0.862 177.419 176.600 -0.072 0.000 1.035 241 K CA 0.373 56.568 56.287 -0.153 0.000 1.113 241 K CB 0.884 33.103 32.500 -0.467 0.000 0.846 241 K HN 0.262 nan 8.250 nan 0.000 0.491 242 G N 1.047 109.809 108.800 -0.062 0.000 2.398 242 G HA2 0.044 4.633 3.960 1.049 0.000 0.246 242 G HA3 0.044 4.633 3.960 1.049 0.000 0.246 242 G C 0.704 175.679 174.900 0.125 0.000 1.289 242 G CA -0.426 44.651 45.100 -0.038 0.000 0.869 242 G HN 0.123 nan 8.290 nan 0.000 0.543 243 L N 3.177 124.511 121.223 0.184 0.000 2.007 243 L HA 0.212 5.181 4.340 1.049 0.000 0.205 243 L C 1.570 178.479 176.870 0.065 0.000 1.073 243 L CA 1.287 56.203 54.840 0.126 0.000 0.744 243 L CB -0.469 41.602 42.059 0.021 0.000 0.898 243 L HN 0.654 nan 8.230 nan 0.000 0.435 244 I N -3.318 117.338 120.570 0.143 0.000 2.783 244 I HA 0.214 5.013 4.170 1.049 0.000 0.312 244 I C 1.289 177.504 176.117 0.164 0.000 0.988 244 I CA -0.581 60.809 61.300 0.150 0.000 1.182 244 I CB 0.939 39.057 38.000 0.198 0.000 1.368 244 I HN 0.289 nan 8.210 nan 0.000 0.511 245 Q N 2.329 122.235 119.800 0.178 0.000 2.077 245 Q HA -0.228 4.742 4.340 1.049 0.000 0.206 245 Q C 1.986 178.105 176.000 0.198 0.000 0.989 245 Q CA 3.276 59.195 55.803 0.194 0.000 0.853 245 Q CB -0.084 28.852 28.738 0.331 0.000 0.907 245 Q HN 0.960 nan 8.270 nan 0.000 0.418 246 S N 0.033 115.858 115.700 0.209 0.000 2.442 246 S HA -0.165 4.934 4.470 1.049 0.000 0.236 246 S C 1.207 175.931 174.600 0.206 0.000 1.007 246 S CA 1.266 59.585 58.200 0.197 0.000 0.965 246 S CB -0.194 63.107 63.200 0.168 0.000 0.773 246 S HN 0.409 nan 8.310 nan 0.000 0.504 247 D N 1.394 121.940 120.400 0.243 0.000 2.106 247 D HA -0.031 5.239 4.640 1.049 0.000 0.203 247 D C 2.141 178.515 176.300 0.124 0.000 0.977 247 D CA 1.200 55.353 54.000 0.256 0.000 0.844 247 D CB -0.601 40.380 40.800 0.302 0.000 1.002 247 D HN 0.364 nan 8.370 nan 0.000 0.461 248 Q N 0.933 120.791 119.800 0.097 0.000 2.226 248 Q HA -0.122 4.847 4.340 1.049 0.000 0.204 248 Q C 1.687 177.758 176.000 0.119 0.000 0.975 248 Q CA 1.069 56.917 55.803 0.076 0.000 0.866 248 Q CB -0.072 28.695 28.738 0.049 0.000 0.915 248 Q HN 0.189 nan 8.270 nan 0.000 0.440 249 E N -0.135 120.139 120.200 0.124 0.000 2.209 249 E HA -0.158 4.822 4.350 1.049 0.000 0.196 249 E C 1.821 178.486 176.600 0.108 0.000 0.993 249 E CA 0.829 57.300 56.400 0.119 0.000 0.819 249 E CB -0.125 29.657 29.700 0.138 0.000 0.745 249 E HN 0.465 nan 8.360 nan 0.000 0.477 250 L N -0.718 120.582 121.223 0.129 0.000 2.201 250 L HA -0.126 4.844 4.340 1.049 0.000 0.212 250 L C 2.180 179.147 176.870 0.162 0.000 1.105 250 L CA 0.860 55.778 54.840 0.129 0.000 0.775 250 L CB -0.236 41.922 42.059 0.166 0.000 0.913 250 L HN 0.056 nan 8.230 nan 0.000 0.440 251 F N -1.139 118.810 119.950 -0.001 0.000 2.602 251 F HA 0.092 5.247 4.527 1.046 0.000 0.284 251 F C 2.128 177.918 175.800 -0.016 0.000 1.111 251 F CA 0.398 58.387 58.000 -0.019 0.000 1.405 251 F CB 0.407 39.384 39.000 -0.038 0.000 1.121 251 F HN -0.181 nan 8.300 nan 0.000 0.603 252 S N -1.007 114.720 115.700 0.044 0.000 2.523 252 S HA 0.111 5.211 4.470 1.049 0.000 0.217 252 S C 0.690 175.274 174.600 -0.027 0.000 0.996 252 S CA 0.052 58.233 58.200 -0.032 0.000 0.921 252 S CB -0.062 63.176 63.200 0.063 0.000 0.829 252 S HN 0.211 nan 8.310 nan 0.000 0.495 253 S N 2.540 118.241 115.700 0.002 0.000 2.572 253 S HA 0.160 5.260 4.470 1.049 0.000 0.279 253 S C -1.879 172.712 174.600 -0.015 0.000 1.341 253 S CA -1.163 57.048 58.200 0.018 0.000 1.043 253 S CB 0.736 63.961 63.200 0.041 0.000 0.887 253 S HN -0.019 nan 8.310 nan 0.000 0.516 254 P HA -0.035 nan 4.420 nan 0.000 0.222 254 P C 0.709 177.998 177.300 -0.018 0.000 1.147 254 P CA 0.796 63.888 63.100 -0.014 0.000 0.790 254 P CB -0.003 31.699 31.700 0.003 0.000 0.780 255 N N -0.575 118.121 118.700 -0.007 0.000 2.268 255 N HA 0.086 5.455 4.740 1.049 0.000 0.204 255 N C 0.653 176.153 175.510 -0.017 0.000 1.124 255 N CA -0.066 52.980 53.050 -0.007 0.000 0.838 255 N CB 0.139 38.630 38.487 0.007 0.000 0.994 255 N HN -0.062 nan 8.380 nan 0.000 0.489 256 A N -0.151 122.648 122.820 -0.034 0.000 2.327 256 A HA 0.121 5.071 4.320 1.049 0.000 0.228 256 A C 1.629 179.172 177.584 -0.070 0.000 1.275 256 A CA 0.011 52.019 52.037 -0.048 0.000 0.875 256 A CB -0.364 18.598 19.000 -0.064 0.000 0.925 256 A HN 0.196 nan 8.150 nan 0.000 0.493 257 T N 1.321 115.839 114.554 -0.060 0.000 2.759 257 T HA -0.167 4.813 4.350 1.049 0.000 0.269 257 T C 1.648 176.314 174.700 -0.057 0.000 1.042 257 T CA 1.874 63.936 62.100 -0.063 0.000 1.140 257 T CB -0.256 68.584 68.868 -0.047 0.000 0.864 257 T HN 0.874 nan 8.240 nan 0.000 0.455 258 D N 0.871 121.245 120.400 -0.044 0.000 2.305 258 D HA -0.045 5.225 4.640 1.049 0.000 0.206 258 D C 2.055 178.324 176.300 -0.051 0.000 0.974 258 D CA 1.259 55.234 54.000 -0.042 0.000 0.871 258 D CB -0.779 40.005 40.800 -0.027 0.000 0.947 258 D HN 0.530 nan 8.370 nan 0.000 0.516 259 T N -1.323 113.204 114.554 -0.045 0.000 3.035 259 T HA 0.152 5.131 4.350 1.049 0.000 0.259 259 T C 2.329 177.006 174.700 -0.039 0.000 1.078 259 T CA -0.019 62.057 62.100 -0.039 0.000 1.132 259 T CB -0.484 68.382 68.868 -0.002 0.000 0.900 259 T HN 0.077 nan 8.240 nan 0.000 0.480 260 I N 2.705 123.246 120.570 -0.048 0.000 2.163 260 I HA -0.088 4.711 4.170 1.049 0.000 0.243 260 I C -0.239 175.865 176.117 -0.022 0.000 1.085 260 I CA 1.362 62.644 61.300 -0.031 0.000 1.347 260 I CB -0.988 36.906 38.000 -0.176 0.000 1.044 260 I HN 0.242 nan 8.210 nan 0.000 0.408 261 P HA -0.154 nan 4.420 nan 0.000 0.218 261 P C 1.911 179.094 177.300 -0.195 0.000 1.149 261 P CA 1.551 64.593 63.100 -0.096 0.000 0.817 261 P CB 0.006 31.655 31.700 -0.086 0.000 0.785 262 L N -0.860 120.197 121.223 -0.278 0.000 2.072 262 L HA -0.096 4.873 4.340 1.049 0.000 0.205 262 L C 2.790 179.172 176.870 -0.813 0.000 1.079 262 L CA 1.037 55.503 54.840 -0.623 0.000 0.752 262 L CB -1.072 40.671 42.059 -0.527 0.000 0.906 262 L HN -0.187 nan 8.230 nan 0.000 0.436 263 V N 0.020 119.729 119.914 -0.341 0.000 2.287 263 V HA -0.308 4.441 4.120 1.049 0.000 0.248 263 V C 2.645 178.647 176.094 -0.154 0.000 1.053 263 V CA 1.846 64.064 62.300 -0.136 0.000 1.027 263 V CB -0.605 31.322 31.823 0.174 0.000 0.646 263 V HN 0.406 nan 8.190 nan 0.000 0.447 264 R N 0.680 121.131 120.500 -0.082 0.000 2.073 264 R HA -0.152 4.817 4.340 1.049 0.000 0.234 264 R C 2.645 178.889 176.300 -0.094 0.000 1.134 264 R CA 1.764 57.835 56.100 -0.048 0.000 0.952 264 R CB -0.629 29.676 30.300 0.009 0.000 0.850 264 R HN 0.707 nan 8.270 nan 0.000 0.433 265 S N 0.441 116.037 115.700 -0.173 0.000 2.382 265 S HA -0.127 4.972 4.470 1.049 0.000 0.228 265 S C 1.774 176.409 174.600 0.057 0.000 1.027 265 S CA 1.039 59.181 58.200 -0.096 0.000 0.991 265 S CB -0.361 62.748 63.200 -0.151 0.000 0.823 265 S HN 0.147 nan 8.310 nan 0.000 0.469 266 F N 2.312 122.116 119.950 -0.244 0.000 2.367 266 F HA 0.428 5.583 4.527 1.047 0.000 0.298 266 F C 2.803 178.434 175.800 -0.282 0.000 1.094 266 F CA -0.445 57.329 58.000 -0.375 0.000 1.409 266 F CB -1.425 36.936 39.000 -1.065 0.000 1.064 266 F HN 0.362 nan 8.300 nan 0.000 0.528 267 A N 0.255 123.063 122.820 -0.020 0.000 1.968 267 A HA -0.146 4.804 4.320 1.049 0.000 0.217 267 A C 1.983 179.564 177.584 -0.005 0.000 1.169 267 A CA 1.472 53.518 52.037 0.014 0.000 0.638 267 A CB -0.959 18.035 19.000 -0.011 0.000 0.812 267 A HN 0.442 nan 8.150 nan 0.000 0.446 268 N N -1.008 117.690 118.700 -0.003 0.000 2.354 268 N HA 0.008 5.377 4.740 1.049 0.000 0.179 268 N C 0.162 175.671 175.510 -0.000 0.000 1.021 268 N CA 0.717 53.763 53.050 -0.006 0.000 0.887 268 N CB 0.144 38.628 38.487 -0.006 0.000 0.974 268 N HN 0.301 nan 8.380 nan 0.000 0.437 269 S N -0.785 114.928 115.700 0.021 0.000 2.736 269 S HA 0.212 5.312 4.470 1.049 0.000 0.285 269 S C 0.579 175.173 174.600 -0.010 0.000 1.163 269 S CA -0.723 57.479 58.200 0.004 0.000 1.025 269 S CB 1.417 64.629 63.200 0.020 0.000 1.030 269 S HN -0.034 nan 8.310 nan 0.000 0.486 270 T N 3.840 118.332 114.554 -0.103 0.000 2.746 270 T HA -0.158 4.822 4.350 1.049 0.000 0.267 270 T C 1.801 176.303 174.700 -0.329 0.000 1.039 270 T CA 1.809 63.746 62.100 -0.272 0.000 1.142 270 T CB -0.279 68.325 68.868 -0.441 0.000 0.866 270 T HN 0.768 nan 8.240 nan 0.000 0.444 271 Q N 0.287 119.973 119.800 -0.190 0.000 2.084 271 Q HA -0.153 4.816 4.340 1.049 0.000 0.202 271 Q C 2.247 178.234 176.000 -0.022 0.000 0.978 271 Q CA 1.740 57.486 55.803 -0.096 0.000 0.844 271 Q CB -0.247 28.464 28.738 -0.046 0.000 0.898 271 Q HN 0.440 nan 8.270 nan 0.000 0.426 272 T N 0.845 115.410 114.554 0.018 0.000 2.746 272 T HA -0.153 4.826 4.350 1.049 0.000 0.267 272 T C 1.279 175.979 174.700 -0.001 0.000 1.039 272 T CA 1.300 63.447 62.100 0.079 0.000 1.142 272 T CB -0.441 68.534 68.868 0.180 0.000 0.866 272 T HN 0.363 nan 8.240 nan 0.000 0.444 273 F N 1.735 121.544 119.950 -0.234 0.000 2.075 273 F HA -0.017 5.139 4.527 1.048 0.000 0.297 273 F C 1.773 177.488 175.800 -0.141 0.000 1.113 273 F CA 0.712 58.378 58.000 -0.556 0.000 1.218 273 F CB -0.852 37.968 39.000 -0.299 0.000 0.984 273 F HN 0.052 nan 8.300 nan 0.000 0.472 274 F N 1.442 121.086 119.950 -0.511 0.000 2.126 274 F HA -0.237 4.920 4.527 1.049 0.000 0.299 274 F C 2.393 177.970 175.800 -0.372 0.000 1.096 274 F CA 1.443 59.138 58.000 -0.507 0.000 1.255 274 F CB -1.655 37.199 39.000 -0.245 0.000 0.997 274 F HN 0.089 nan 8.300 nan 0.000 0.479 275 N N 0.209 118.870 118.700 -0.064 0.000 2.084 275 N HA -0.129 5.240 4.740 1.049 0.000 0.190 275 N C 2.068 177.475 175.510 -0.170 0.000 1.030 275 N CA 1.517 54.501 53.050 -0.110 0.000 0.849 275 N CB -0.769 37.690 38.487 -0.046 0.000 1.012 275 N HN 0.240 nan 8.380 nan 0.000 0.423 276 A N 0.243 122.955 122.820 -0.180 0.000 1.930 276 A HA -0.094 4.855 4.320 1.049 0.000 0.217 276 A C 2.100 179.573 177.584 -0.184 0.000 1.175 276 A CA 0.786 52.733 52.037 -0.149 0.000 0.627 276 A CB -0.837 18.051 19.000 -0.187 0.000 0.815 276 A HN 0.273 nan 8.150 nan 0.000 0.443 277 F N 0.605 120.284 119.950 -0.453 0.000 2.146 277 F HA -0.133 5.022 4.527 1.046 0.000 0.298 277 F C 2.249 177.755 175.800 -0.491 0.000 1.096 277 F CA 1.853 59.594 58.000 -0.431 0.000 1.275 277 F CB -0.244 38.361 39.000 -0.660 0.000 1.008 277 F HN 0.029 nan 8.300 nan 0.000 0.480 278 V N 0.278 119.814 119.914 -0.630 0.000 2.343 278 V HA -0.302 4.447 4.120 1.049 0.000 0.247 278 V C 2.366 178.065 176.094 -0.659 0.000 1.051 278 V CA 2.243 63.918 62.300 -1.043 0.000 1.036 278 V CB -0.738 30.449 31.823 -1.060 0.000 0.654 278 V HN 0.403 nan 8.190 nan 0.000 0.451 279 E N 0.202 120.164 120.200 -0.397 0.000 2.051 279 E HA -0.233 4.747 4.350 1.049 0.000 0.192 279 E C 2.234 178.720 176.600 -0.191 0.000 0.991 279 E CA 1.470 57.732 56.400 -0.230 0.000 0.799 279 E CB -0.248 29.374 29.700 -0.130 0.000 0.748 279 E HN 0.565 nan 8.360 nan 0.000 0.449 280 A N 0.701 123.395 122.820 -0.209 0.000 1.930 280 A HA -0.148 4.801 4.320 1.049 0.000 0.217 280 A C 2.167 179.634 177.584 -0.194 0.000 1.175 280 A CA 1.255 53.209 52.037 -0.139 0.000 0.627 280 A CB -0.350 18.602 19.000 -0.081 0.000 0.815 280 A HN 0.272 nan 8.150 nan 0.000 0.443 281 M N 0.009 119.371 119.600 -0.397 0.000 2.117 281 M HA -0.139 4.971 4.480 1.049 0.000 0.262 281 M C 1.306 177.584 176.300 -0.037 0.000 1.065 281 M CA 1.527 56.656 55.300 -0.285 0.000 1.114 281 M CB -1.291 31.048 32.600 -0.435 0.000 1.361 281 M HN 0.340 nan 8.290 nan 0.000 0.408 282 D N -0.501 119.862 120.400 -0.061 0.000 2.178 282 D HA -0.079 5.190 4.640 1.049 0.000 0.202 282 D C 2.165 178.475 176.300 0.017 0.000 0.974 282 D CA 0.880 54.904 54.000 0.039 0.000 0.841 282 D CB -0.163 40.648 40.800 0.020 0.000 0.953 282 D HN 0.331 nan 8.370 nan 0.000 0.478 283 R N -0.048 120.440 120.500 -0.020 0.000 2.075 283 R HA 0.015 4.985 4.340 1.049 0.000 0.232 283 R C 2.334 178.631 176.300 -0.004 0.000 1.126 283 R CA 0.813 56.907 56.100 -0.010 0.000 0.963 283 R CB -0.228 30.067 30.300 -0.008 0.000 0.858 283 R HN 0.183 nan 8.270 nan 0.000 0.435 284 M N -0.062 119.542 119.600 0.007 0.000 2.175 284 M HA -0.058 5.052 4.480 1.049 0.000 0.264 284 M C 1.808 178.114 176.300 0.010 0.000 1.063 284 M CA 2.007 57.315 55.300 0.012 0.000 1.119 284 M CB -0.116 32.521 32.600 0.061 0.000 1.377 284 M HN 0.243 nan 8.290 nan 0.000 0.415 285 G N -0.120 108.725 108.800 0.076 0.000 2.679 285 G HA2 -0.197 4.393 3.960 1.049 0.000 0.212 285 G HA3 -0.197 4.393 3.960 1.049 0.000 0.212 285 G C 1.041 175.976 174.900 0.059 0.000 1.137 285 G CA 0.581 45.760 45.100 0.132 0.000 0.787 285 G HN 0.679 nan 8.290 nan 0.000 0.534 286 N N -0.173 118.537 118.700 0.017 0.000 2.230 286 N HA 0.169 5.539 4.740 1.049 0.000 0.202 286 N C 0.042 175.529 175.510 -0.038 0.000 1.119 286 N CA -0.380 52.665 53.050 -0.009 0.000 0.851 286 N CB 0.104 38.586 38.487 -0.009 0.000 0.990 286 N HN 0.145 nan 8.380 nan 0.000 0.497 287 I N 2.259 122.796 120.570 -0.056 0.000 2.505 287 I HA -0.069 4.731 4.170 1.049 0.000 0.287 287 I C 0.627 176.689 176.117 -0.091 0.000 1.104 287 I CA 0.009 61.251 61.300 -0.096 0.000 1.387 287 I CB 0.597 38.506 38.000 -0.150 0.000 1.404 287 I HN 0.228 nan 8.210 nan 0.000 0.528 288 T N 4.575 119.074 114.554 -0.091 0.000 3.213 288 T HA -0.126 4.853 4.350 1.049 0.000 0.427 288 T C -1.977 172.680 174.700 -0.072 0.000 0.772 288 T CA -0.700 61.348 62.100 -0.086 0.000 2.150 288 T CB -1.817 66.983 68.868 -0.113 0.000 1.655 288 T HN 0.471 nan 8.240 nan 0.000 0.584 289 P HA 0.487 nan 4.420 nan 0.000 0.277 289 P C 0.268 177.541 177.300 -0.044 0.000 1.240 289 P CA -0.901 62.170 63.100 -0.047 0.000 0.798 289 P CB 1.013 32.683 31.700 -0.049 0.000 0.979 290 L N 2.229 123.431 121.223 -0.035 0.000 2.292 290 L HA 0.432 5.401 4.340 1.049 0.000 0.284 290 L C 1.212 178.057 176.870 -0.042 0.000 1.065 290 L CA 0.026 54.850 54.840 -0.026 0.000 0.806 290 L CB 1.180 43.235 42.059 -0.007 0.000 1.175 290 L HN 0.572 nan 8.230 nan 0.000 0.431 291 T N -1.092 113.440 114.554 -0.038 0.000 2.804 291 T HA 0.758 5.738 4.350 1.049 0.000 0.290 291 T C 0.509 175.199 174.700 -0.016 0.000 1.099 291 T CA -0.058 62.010 62.100 -0.053 0.000 1.011 291 T CB 1.743 70.573 68.868 -0.064 0.000 1.291 291 T HN 0.856 nan 8.240 nan 0.000 0.523 292 G N 1.280 110.081 108.800 0.002 0.000 2.620 292 G HA2 -0.358 4.232 3.960 1.049 0.000 0.315 292 G HA3 -0.358 4.232 3.960 1.049 0.000 0.315 292 G C 0.987 175.914 174.900 0.045 0.000 1.179 292 G CA 1.978 47.100 45.100 0.037 0.000 0.971 292 G HN 2.083 nan 8.290 nan 0.000 0.544 293 T N -0.979 113.595 114.554 0.033 0.000 3.054 293 T HA 0.474 5.454 4.350 1.049 0.000 0.255 293 T C 0.811 175.527 174.700 0.027 0.000 1.035 293 T CA 0.963 63.084 62.100 0.034 0.000 0.941 293 T CB 0.307 69.192 68.868 0.029 0.000 1.026 293 T HN 0.736 nan 8.240 nan 0.000 0.533 294 Q N 1.554 121.366 119.800 0.019 0.000 2.332 294 Q HA 0.496 5.466 4.340 1.049 0.000 0.263 294 Q C 1.102 177.114 176.000 0.020 0.000 0.979 294 Q CA 0.427 56.239 55.803 0.016 0.000 0.885 294 Q CB 0.695 29.437 28.738 0.006 0.000 1.218 294 Q HN 0.595 nan 8.270 nan 0.000 0.405 295 G N 1.815 110.629 108.800 0.023 0.000 2.645 295 G HA2 -0.283 4.307 3.960 1.049 0.000 0.246 295 G HA3 -0.283 4.307 3.960 1.049 0.000 0.246 295 G C -0.722 174.198 174.900 0.033 0.000 1.322 295 G CA -0.303 44.813 45.100 0.027 0.000 0.898 295 G HN 0.627 nan 8.290 nan 0.000 0.573 296 Q N -1.444 118.378 119.800 0.037 0.000 2.668 296 Q HA 0.715 5.684 4.340 1.049 0.000 0.298 296 Q C -0.621 175.410 176.000 0.053 0.000 1.071 296 Q CA -1.150 54.679 55.803 0.044 0.000 0.789 296 Q CB 1.914 30.676 28.738 0.040 0.000 1.497 296 Q HN 0.440 nan 8.270 nan 0.000 0.460 297 I N 1.946 122.552 120.570 0.060 0.000 2.361 297 I HA 0.278 5.077 4.170 1.049 0.000 0.282 297 I C -0.079 176.069 176.117 0.051 0.000 1.075 297 I CA -0.274 61.068 61.300 0.070 0.000 1.205 297 I CB 0.481 38.534 38.000 0.089 0.000 1.406 297 I HN 0.520 nan 8.210 nan 0.000 0.481 298 R N 4.595 125.123 120.500 0.046 0.000 2.570 298 R HA 0.124 5.094 4.340 1.049 0.000 0.277 298 R C 0.830 177.149 176.300 0.032 0.000 1.039 298 R CA 0.055 56.178 56.100 0.038 0.000 1.065 298 R CB 0.840 31.165 30.300 0.040 0.000 0.964 298 R HN 0.578 nan 8.270 nan 0.000 0.428 299 L N 2.193 123.432 121.223 0.027 0.000 2.202 299 L HA 0.039 5.008 4.340 1.049 0.000 0.205 299 L C 0.764 177.644 176.870 0.017 0.000 1.083 299 L CA 0.470 55.322 54.840 0.019 0.000 0.790 299 L CB -0.201 41.868 42.059 0.017 0.000 0.942 299 L HN 0.567 nan 8.230 nan 0.000 0.452 300 N N -0.800 117.912 118.700 0.021 0.000 2.483 300 N HA 0.122 5.492 4.740 1.049 0.000 0.267 300 N C 0.444 175.971 175.510 0.029 0.000 0.998 300 N CA -0.465 52.597 53.050 0.021 0.000 0.918 300 N CB 1.362 39.858 38.487 0.015 0.000 1.215 300 N HN -0.019 nan 8.380 nan 0.000 0.500 301 c N 2.476 121.097 118.600 0.035 0.000 2.409 301 c HA -0.026 5.174 4.570 1.049 0.000 0.288 301 c C 2.104 176.221 174.090 0.045 0.000 1.395 301 c CA 0.519 56.876 56.329 0.047 0.000 1.792 301 c CB -0.968 41.580 42.510 0.063 0.000 1.847 301 c HN 0.696 nan 8.230 nan 0.000 0.534 302 R N 0.270 120.789 120.500 0.031 0.000 2.240 302 R HA 0.110 5.080 4.340 1.049 0.000 0.203 302 R C 0.505 176.820 176.300 0.025 0.000 1.011 302 R CA 0.659 56.767 56.100 0.014 0.000 1.007 302 R CB 0.085 30.381 30.300 -0.006 0.000 0.911 302 R HN 0.561 nan 8.270 nan 0.000 0.468 303 V N -3.149 116.784 119.914 0.032 0.000 3.007 303 V HA 0.459 5.209 4.120 1.049 0.000 0.311 303 V C 0.015 176.140 176.094 0.052 0.000 1.120 303 V CA -1.291 61.033 62.300 0.041 0.000 0.980 303 V CB 2.150 33.981 31.823 0.012 0.000 1.033 303 V HN -0.297 nan 8.190 nan 0.000 0.429 304 V N 3.065 123.023 119.914 0.074 0.000 2.811 304 V HA 0.233 4.982 4.120 1.049 0.000 0.302 304 V C 0.671 176.790 176.094 0.042 0.000 1.063 304 V CA -0.272 62.067 62.300 0.065 0.000 1.088 304 V CB 0.603 32.481 31.823 0.092 0.000 0.982 304 V HN 1.000 nan 8.190 nan 0.000 0.485 305 N N 2.323 121.044 118.700 0.035 0.000 2.441 305 N HA 0.203 5.573 4.740 1.049 0.000 0.251 305 N C 0.085 175.609 175.510 0.023 0.000 1.242 305 N CA 0.063 53.129 53.050 0.027 0.000 0.898 305 N CB 0.884 39.387 38.487 0.027 0.000 1.100 305 N HN 0.934 nan 8.380 nan 0.000 0.443 306 S N 0.000 115.710 115.700 0.016 0.000 2.498 306 S HA 0.000 5.100 4.470 1.049 0.000 0.327 306 S CA 0.000 58.207 58.200 0.012 0.000 1.107 306 S CB 0.000 63.203 63.200 0.005 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517