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 1h5c_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 0.000 175.982 176.000 -0.029 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 2 L N 0.897 122.091 121.223 -0.048 0.000 2.439 2 L HA 0.585 5.583 4.340 1.096 0.000 0.269 2 L C 0.687 177.542 176.870 -0.025 0.000 1.179 2 L CA 0.149 54.944 54.840 -0.075 0.000 0.828 2 L CB 0.735 42.748 42.059 -0.077 0.000 1.106 2 L HN 0.637 nan 8.230 nan 0.000 0.467 3 T N 1.584 116.130 114.554 -0.013 0.000 2.952 3 T HA 0.389 5.397 4.350 1.096 0.000 0.305 3 T C -2.270 172.454 174.700 0.041 0.000 1.064 3 T CA -1.536 60.583 62.100 0.032 0.000 1.008 3 T CB 2.046 70.951 68.868 0.062 0.000 1.078 3 T HN 0.233 nan 8.240 nan 0.000 0.459 4 P HA 0.003 nan 4.420 nan 0.000 0.222 4 P C 1.191 178.522 177.300 0.053 0.000 1.147 4 P CA 0.963 64.088 63.100 0.042 0.000 0.790 4 P CB 0.032 31.758 31.700 0.043 0.000 0.780 5 T N -5.649 108.934 114.554 0.049 0.000 3.144 5 T HA 0.070 5.078 4.350 1.096 0.000 0.249 5 T C 1.368 176.075 174.700 0.011 0.000 1.089 5 T CA -0.333 61.786 62.100 0.033 0.000 0.989 5 T CB -1.277 67.597 68.868 0.011 0.000 0.992 5 T HN -0.116 nan 8.240 nan 0.000 0.540 6 F N 2.124 121.973 119.950 -0.169 0.000 2.147 6 F HA -0.148 5.038 4.527 1.097 0.000 0.301 6 F C 0.978 176.543 175.800 -0.391 0.000 1.084 6 F CA 1.329 59.124 58.000 -0.342 0.000 1.268 6 F CB -0.200 38.459 39.000 -0.568 0.000 1.009 6 F HN 0.274 nan 8.300 nan 0.000 0.486 7 Y N -0.730 119.604 120.300 0.056 0.000 2.555 7 Y HA 0.156 5.363 4.550 1.095 0.000 0.259 7 Y C 1.486 177.360 175.900 -0.044 0.000 1.179 7 Y CA -0.590 57.495 58.100 -0.026 0.000 1.230 7 Y CB -0.712 37.786 38.460 0.063 0.000 1.146 7 Y HN -0.046 nan 8.280 nan 0.000 0.526 8 D N -0.004 120.429 120.400 0.054 0.000 2.309 8 D HA -0.146 5.152 4.640 1.096 0.000 0.212 8 D C 1.130 177.434 176.300 0.006 0.000 0.968 8 D CA 1.294 55.311 54.000 0.029 0.000 0.882 8 D CB 0.044 40.848 40.800 0.006 0.000 0.918 8 D HN 0.537 nan 8.370 nan 0.000 0.503 9 N N -1.083 117.606 118.700 -0.019 0.000 2.545 9 N HA -0.047 5.351 4.740 1.096 0.000 0.190 9 N C 1.691 177.195 175.510 -0.011 0.000 1.043 9 N CA 0.509 53.543 53.050 -0.027 0.000 0.879 9 N CB 0.407 38.858 38.487 -0.058 0.000 1.210 9 N HN -0.004 nan 8.380 nan 0.000 0.437 10 S N -0.791 114.908 115.700 -0.001 0.000 2.436 10 S HA 0.046 5.174 4.470 1.096 0.000 0.228 10 S C 0.975 175.604 174.600 0.048 0.000 1.014 10 S CA 0.095 58.312 58.200 0.029 0.000 0.950 10 S CB 0.167 63.397 63.200 0.051 0.000 0.784 10 S HN 0.335 nan 8.310 nan 0.000 0.504 11 c N 2.819 121.463 118.600 0.074 0.000 3.253 11 c HA 0.429 5.657 4.570 1.096 0.000 0.230 11 c C -1.913 172.194 174.090 0.029 0.000 1.124 11 c CA -1.223 55.114 56.329 0.013 0.000 1.143 11 c CB 0.906 43.363 42.510 -0.088 0.000 1.794 11 c HN 0.341 nan 8.230 nan 0.000 0.617 12 P HA -0.105 nan 4.420 nan 0.000 0.219 12 P C 0.721 178.022 177.300 0.003 0.000 1.146 12 P CA 1.566 64.679 63.100 0.022 0.000 0.808 12 P CB 0.127 31.832 31.700 0.009 0.000 0.779 13 N N -0.398 118.293 118.700 -0.015 0.000 2.268 13 N HA -0.003 5.394 4.740 1.096 0.000 0.204 13 N C 1.610 177.093 175.510 -0.045 0.000 1.124 13 N CA -0.037 52.997 53.050 -0.027 0.000 0.838 13 N CB -0.019 38.452 38.487 -0.027 0.000 0.994 13 N HN 0.030 nan 8.380 nan 0.000 0.489 14 V N 0.582 120.461 119.914 -0.059 0.000 2.287 14 V HA -0.251 4.527 4.120 1.096 0.000 0.248 14 V C 2.382 178.427 176.094 -0.081 0.000 1.053 14 V CA 2.178 64.420 62.300 -0.097 0.000 1.027 14 V CB -0.449 31.270 31.823 -0.173 0.000 0.646 14 V HN 0.292 nan 8.190 nan 0.000 0.447 15 S N 0.171 115.833 115.700 -0.063 0.000 2.382 15 S HA -0.214 4.913 4.470 1.096 0.000 0.228 15 S C 1.656 176.214 174.600 -0.071 0.000 1.027 15 S CA 2.259 60.414 58.200 -0.076 0.000 0.991 15 S CB -0.651 62.505 63.200 -0.074 0.000 0.823 15 S HN 0.838 nan 8.310 nan 0.000 0.469 16 N N 1.168 119.835 118.700 -0.055 0.000 2.216 16 N HA 0.112 5.510 4.740 1.096 0.000 0.183 16 N C 1.617 177.099 175.510 -0.046 0.000 1.017 16 N CA 1.370 54.392 53.050 -0.047 0.000 0.861 16 N CB -0.284 38.181 38.487 -0.035 0.000 0.986 16 N HN 0.421 nan 8.380 nan 0.000 0.428 17 I N -0.103 120.437 120.570 -0.050 0.000 2.252 17 I HA -0.186 4.642 4.170 1.096 0.000 0.245 17 I C 1.749 177.835 176.117 -0.051 0.000 1.102 17 I CA 0.713 61.985 61.300 -0.048 0.000 1.385 17 I CB -0.201 37.768 38.000 -0.053 0.000 1.064 17 I HN -0.007 nan 8.210 nan 0.000 0.414 18 V N 0.962 120.838 119.914 -0.064 0.000 2.295 18 V HA -0.286 4.492 4.120 1.096 0.000 0.246 18 V C 2.658 178.715 176.094 -0.062 0.000 1.049 18 V CA 2.022 64.281 62.300 -0.068 0.000 1.024 18 V CB -0.762 31.009 31.823 -0.087 0.000 0.648 18 V HN 0.422 nan 8.190 nan 0.000 0.447 19 R N 0.142 120.603 120.500 -0.065 0.000 2.083 19 R HA -0.211 4.787 4.340 1.096 0.000 0.237 19 R C 2.059 178.335 176.300 -0.040 0.000 1.137 19 R CA 2.257 58.322 56.100 -0.057 0.000 0.951 19 R CB -0.455 29.810 30.300 -0.058 0.000 0.851 19 R HN 0.489 nan 8.270 nan 0.000 0.434 20 D N -0.375 120.004 120.400 -0.036 0.000 2.149 20 D HA -0.133 5.165 4.640 1.096 0.000 0.198 20 D C 1.772 178.058 176.300 -0.024 0.000 0.990 20 D CA 1.828 55.812 54.000 -0.026 0.000 0.839 20 D CB -0.414 40.371 40.800 -0.025 0.000 0.948 20 D HN 0.312 nan 8.370 nan 0.000 0.460 21 T N 0.888 115.425 114.554 -0.028 0.000 2.746 21 T HA -0.062 4.946 4.350 1.096 0.000 0.267 21 T C 2.221 176.907 174.700 -0.023 0.000 1.039 21 T CA 0.611 62.696 62.100 -0.025 0.000 1.142 21 T CB -0.146 68.705 68.868 -0.028 0.000 0.866 21 T HN 0.178 nan 8.240 nan 0.000 0.444 22 I N 0.795 121.348 120.570 -0.028 0.000 2.252 22 I HA -0.125 4.703 4.170 1.096 0.000 0.245 22 I C 2.467 178.575 176.117 -0.015 0.000 1.102 22 I CA 0.769 62.054 61.300 -0.025 0.000 1.385 22 I CB -0.516 37.465 38.000 -0.031 0.000 1.064 22 I HN 0.079 nan 8.210 nan 0.000 0.414 23 V N 1.419 121.324 119.914 -0.014 0.000 2.332 23 V HA -0.322 4.456 4.120 1.096 0.000 0.248 23 V C 2.277 178.368 176.094 -0.004 0.000 1.055 23 V CA 2.509 64.805 62.300 -0.006 0.000 1.038 23 V CB -0.979 30.840 31.823 -0.008 0.000 0.651 23 V HN 0.511 nan 8.190 nan 0.000 0.450 24 N N 0.267 118.963 118.700 -0.007 0.000 2.120 24 N HA -0.215 5.182 4.740 1.096 0.000 0.188 24 N C 1.792 177.299 175.510 -0.004 0.000 1.024 24 N CA 1.714 54.761 53.050 -0.005 0.000 0.852 24 N CB -0.179 38.303 38.487 -0.007 0.000 1.003 24 N HN 0.463 nan 8.380 nan 0.000 0.424 25 E N 0.221 120.416 120.200 -0.008 0.000 2.150 25 E HA -0.007 5.001 4.350 1.096 0.000 0.193 25 E C 1.891 178.487 176.600 -0.006 0.000 0.985 25 E CA 0.762 57.157 56.400 -0.008 0.000 0.814 25 E CB -0.379 29.312 29.700 -0.015 0.000 0.752 25 E HN 0.462 nan 8.360 nan 0.000 0.466 26 L N 0.128 121.349 121.223 -0.003 0.000 2.187 26 L HA -0.147 4.851 4.340 1.096 0.000 0.213 26 L C 2.468 179.342 176.870 0.008 0.000 1.100 26 L CA 1.106 55.948 54.840 0.004 0.000 0.765 26 L CB -0.253 41.813 42.059 0.012 0.000 0.904 26 L HN 0.111 nan 8.230 nan 0.000 0.437 27 R N -0.580 119.924 120.500 0.006 0.000 2.115 27 R HA -0.114 4.884 4.340 1.096 0.000 0.230 27 R C 2.339 178.643 176.300 0.007 0.000 1.111 27 R CA 1.660 57.765 56.100 0.008 0.000 0.976 27 R CB -0.185 30.119 30.300 0.006 0.000 0.870 27 R HN 0.481 nan 8.270 nan 0.000 0.445 28 S N -1.021 114.682 115.700 0.004 0.000 2.506 28 S HA 0.010 5.137 4.470 1.096 0.000 0.219 28 S C 0.226 174.828 174.600 0.003 0.000 1.031 28 S CA -0.232 57.970 58.200 0.004 0.000 0.911 28 S CB 0.567 63.769 63.200 0.003 0.000 0.812 28 S HN 0.063 nan 8.310 nan 0.000 0.497 29 D N 2.130 122.529 120.400 -0.001 0.000 2.346 29 D HA 0.367 5.664 4.640 1.096 0.000 0.255 29 D C -2.223 174.072 176.300 -0.008 0.000 1.276 29 D CA -2.133 51.864 54.000 -0.005 0.000 0.941 29 D CB 1.883 42.675 40.800 -0.012 0.000 1.199 29 D HN -0.024 nan 8.370 nan 0.000 0.537 30 P HA -0.092 nan 4.420 nan 0.000 0.231 30 P C 1.068 178.361 177.300 -0.011 0.000 1.158 30 P CA 0.349 63.453 63.100 0.008 0.000 0.763 30 P CB 0.387 32.100 31.700 0.021 0.000 0.805 31 R N -0.524 119.956 120.500 -0.034 0.000 2.280 31 R HA 0.085 5.083 4.340 1.096 0.000 0.195 31 R C 2.023 178.250 176.300 -0.121 0.000 0.935 31 R CA -0.128 55.924 56.100 -0.079 0.000 1.033 31 R CB -0.479 29.789 30.300 -0.054 0.000 0.964 31 R HN -0.032 nan 8.270 nan 0.000 0.489 32 I N 1.322 121.842 120.570 -0.083 0.000 2.264 32 I HA -0.209 4.618 4.170 1.096 0.000 0.248 32 I C 1.979 178.031 176.117 -0.108 0.000 1.111 32 I CA 1.488 62.735 61.300 -0.089 0.000 1.382 32 I CB -0.230 37.737 38.000 -0.055 0.000 1.060 32 I HN 0.233 nan 8.210 nan 0.000 0.418 33 A N 0.311 123.073 122.820 -0.097 0.000 1.877 33 A HA -0.113 4.864 4.320 1.096 0.000 0.216 33 A C 2.518 179.985 177.584 -0.195 0.000 1.186 33 A CA 1.931 53.935 52.037 -0.055 0.000 0.620 33 A CB -1.325 17.728 19.000 0.088 0.000 0.822 33 A HN 0.517 nan 8.150 nan 0.000 0.443 34 A N -0.483 121.981 122.820 -0.594 0.000 1.877 34 A HA -0.080 4.898 4.320 1.096 0.000 0.216 34 A C 2.448 179.834 177.584 -0.330 0.000 1.186 34 A CA 2.124 53.599 52.037 -0.937 0.000 0.620 34 A CB -0.984 17.358 19.000 -1.097 0.000 0.822 34 A HN 0.467 nan 8.150 nan 0.000 0.443 35 S N -0.075 115.484 115.700 -0.236 0.000 2.370 35 S HA -0.145 4.983 4.470 1.096 0.000 0.226 35 S C 1.795 176.313 174.600 -0.137 0.000 1.033 35 S CA 1.597 59.701 58.200 -0.161 0.000 1.011 35 S CB -0.516 62.593 63.200 -0.151 0.000 0.852 35 S HN 0.537 nan 8.310 nan 0.000 0.457 36 I N 0.878 121.383 120.570 -0.110 0.000 2.252 36 I HA -0.151 4.676 4.170 1.096 0.000 0.245 36 I C 2.302 178.428 176.117 0.015 0.000 1.102 36 I CA 0.721 61.981 61.300 -0.067 0.000 1.385 36 I CB -0.303 37.665 38.000 -0.055 0.000 1.064 36 I HN 0.241 nan 8.210 nan 0.000 0.414 37 L N 1.051 122.314 121.223 0.067 0.000 2.046 37 L HA -0.199 4.799 4.340 1.096 0.000 0.208 37 L C 2.588 179.575 176.870 0.195 0.000 1.077 37 L CA 1.805 56.758 54.840 0.190 0.000 0.747 37 L CB -0.694 41.559 42.059 0.324 0.000 0.896 37 L HN 0.087 nan 8.230 nan 0.000 0.432 38 R N -0.745 119.810 120.500 0.091 0.000 2.115 38 R HA -0.109 4.889 4.340 1.096 0.000 0.230 38 R C 2.270 178.544 176.300 -0.044 0.000 1.111 38 R CA 1.474 57.601 56.100 0.045 0.000 0.976 38 R CB -0.266 29.987 30.300 -0.079 0.000 0.870 38 R HN 0.459 nan 8.270 nan 0.000 0.445 39 L N -0.593 120.605 121.223 -0.041 0.000 2.046 39 L HA -0.214 4.784 4.340 1.096 0.000 0.208 39 L C 2.534 179.467 176.870 0.105 0.000 1.077 39 L CA 1.593 56.418 54.840 -0.025 0.000 0.747 39 L CB -0.620 41.385 42.059 -0.090 0.000 0.896 39 L HN 0.342 nan 8.230 nan 0.000 0.432 40 H N -0.170 118.935 119.070 0.058 0.000 2.353 40 H HA -0.254 4.961 4.556 1.097 0.000 0.300 40 H C 1.927 177.360 175.328 0.175 0.000 1.090 40 H CA 1.788 57.898 56.048 0.103 0.000 1.327 40 H CB -0.212 29.609 29.762 0.098 0.000 1.383 40 H HN 0.277 nan 8.280 nan 0.000 0.508 41 F N 0.763 120.690 119.950 -0.039 0.000 2.075 41 F HA -0.187 4.992 4.527 1.087 0.000 0.297 41 F C 2.126 177.940 175.800 0.023 0.000 1.113 41 F CA 2.214 60.157 58.000 -0.095 0.000 1.218 41 F CB -1.122 37.815 39.000 -0.105 0.000 0.984 41 F HN 0.354 nan 8.300 nan 0.000 0.472 42 H N -1.381 117.388 119.070 -0.503 0.000 2.521 42 H HA -0.116 5.094 4.556 1.091 0.000 0.286 42 H C 1.588 176.797 175.328 -0.198 0.000 1.034 42 H CA 0.704 56.434 56.048 -0.530 0.000 1.278 42 H CB 0.006 29.564 29.762 -0.341 0.000 1.386 42 H HN 0.365 nan 8.280 nan 0.000 0.567 43 D N 0.293 120.709 120.400 0.027 0.000 2.110 43 D HA -0.106 5.191 4.640 1.096 0.000 0.202 43 D C 2.170 178.471 176.300 0.002 0.000 0.975 43 D CA 0.784 54.811 54.000 0.045 0.000 0.839 43 D CB -0.467 40.387 40.800 0.090 0.000 0.996 43 D HN 0.218 nan 8.370 nan 0.000 0.464 44 c N -0.081 118.496 118.600 -0.038 0.000 2.411 44 c HA -0.061 5.167 4.570 1.096 0.000 0.279 44 c C 2.309 176.414 174.090 0.025 0.000 1.288 44 c CA 0.158 56.469 56.329 -0.028 0.000 1.764 44 c CB -1.560 40.901 42.510 -0.082 0.000 1.974 44 c HN 0.274 nan 8.230 nan 0.000 0.498 45 F N 0.439 120.270 119.950 -0.199 0.000 2.802 45 F HA 0.153 5.339 4.527 1.099 0.000 0.300 45 F C 0.727 176.408 175.800 -0.198 0.000 1.168 45 F CA 0.634 58.506 58.000 -0.214 0.000 1.433 45 F CB -0.011 38.807 39.000 -0.303 0.000 1.115 45 F HN -0.046 nan 8.300 nan 0.000 0.582 46 V N 0.316 120.201 119.914 -0.048 0.000 2.385 46 V HA 0.228 5.006 4.120 1.096 0.000 0.277 46 V C 0.182 176.162 176.094 -0.191 0.000 1.012 46 V CA -1.004 61.234 62.300 -0.103 0.000 0.832 46 V CB 0.916 32.719 31.823 -0.033 0.000 1.028 46 V HN 0.282 nan 8.190 nan 0.000 0.436 47 N N 3.451 121.957 118.700 -0.323 0.000 2.741 47 N HA -0.154 5.243 4.740 1.096 0.000 0.251 47 N C 0.380 175.752 175.510 -0.232 0.000 1.112 47 N CA 1.973 54.767 53.050 -0.426 0.000 0.750 47 N CB -0.761 37.200 38.487 -0.877 0.000 1.119 47 N HN 1.832 nan 8.380 nan 0.000 0.561 48 G N -1.938 106.761 108.800 -0.169 0.000 2.756 48 G HA2 -0.235 4.383 3.960 1.096 0.000 0.678 48 G HA3 -0.235 4.383 3.960 1.096 0.000 0.678 48 G C 0.018 174.885 174.900 -0.055 0.000 1.349 48 G CA -0.400 44.632 45.100 -0.112 0.000 0.847 48 G HN 0.860 nan 8.290 nan 0.000 0.548 49 c N 1.365 119.947 118.600 -0.030 0.000 2.305 49 c HA 0.483 5.711 4.570 1.096 0.000 0.378 49 c C 0.905 175.019 174.090 0.040 0.000 1.047 49 c CA 0.167 56.509 56.329 0.021 0.000 1.385 49 c CB -1.274 41.276 42.510 0.066 0.000 1.825 49 c HN 0.790 nan 8.230 nan 0.000 0.508 50 D N 0.549 120.976 120.400 0.046 0.000 2.563 50 D HA 0.256 5.554 4.640 1.096 0.000 0.237 50 D C 1.079 177.422 176.300 0.073 0.000 1.282 50 D CA 0.243 54.274 54.000 0.053 0.000 0.816 50 D CB -0.241 40.590 40.800 0.052 0.000 1.066 50 D HN 0.583 nan 8.370 nan 0.000 0.501 51 A N 0.715 123.588 122.820 0.088 0.000 2.816 51 A HA -0.297 4.680 4.320 1.096 0.000 0.270 51 A C 1.902 179.538 177.584 0.088 0.000 1.413 51 A CA 1.471 53.566 52.037 0.096 0.000 0.866 51 A CB -2.592 16.458 19.000 0.082 0.000 1.032 51 A HN 0.784 nan 8.150 nan 0.000 0.642 52 S N -0.584 115.173 115.700 0.096 0.000 2.399 52 S HA -0.101 5.027 4.470 1.096 0.000 0.231 52 S C 1.729 176.367 174.600 0.064 0.000 1.022 52 S CA 1.259 59.506 58.200 0.080 0.000 0.983 52 S CB -0.531 62.799 63.200 0.217 0.000 0.803 52 S HN 1.270 nan 8.310 nan 0.000 0.480 53 I N 0.885 121.519 120.570 0.107 0.000 2.614 53 I HA -0.026 4.802 4.170 1.096 0.000 0.258 53 I C 1.713 177.909 176.117 0.132 0.000 1.189 53 I CA 0.999 62.377 61.300 0.130 0.000 1.462 53 I CB -0.063 38.051 38.000 0.190 0.000 1.092 53 I HN 0.312 nan 8.210 nan 0.000 0.442 54 L N 0.541 121.845 121.223 0.134 0.000 2.395 54 L HA 0.035 5.032 4.340 1.096 0.000 0.218 54 L C 0.824 177.696 176.870 0.003 0.000 1.130 54 L CA 0.025 54.934 54.840 0.115 0.000 0.826 54 L CB -0.366 41.784 42.059 0.153 0.000 0.941 54 L HN 0.134 nan 8.230 nan 0.000 0.451 55 L N 0.592 121.823 121.223 0.015 0.000 2.453 55 L HA 0.060 5.058 4.340 1.096 0.000 0.272 55 L C 0.110 176.987 176.870 0.012 0.000 1.182 55 L CA -0.006 54.858 54.840 0.039 0.000 0.858 55 L CB 0.316 42.428 42.059 0.088 0.000 1.120 55 L HN 0.046 nan 8.230 nan 0.000 0.474 56 D N 1.381 121.783 120.400 0.004 0.000 2.432 56 D HA 0.153 5.450 4.640 1.096 0.000 0.258 56 D C 0.089 176.379 176.300 -0.017 0.000 1.146 56 D CA -0.469 53.504 54.000 -0.046 0.000 1.015 56 D CB 0.611 41.366 40.800 -0.075 0.000 1.107 56 D HN 0.363 nan 8.370 nan 0.000 0.529 57 N N -0.094 118.564 118.700 -0.070 0.000 2.395 57 N HA 0.058 5.456 4.740 1.096 0.000 0.246 57 N C -0.069 175.289 175.510 -0.252 0.000 1.246 57 N CA 0.566 53.542 53.050 -0.123 0.000 0.879 57 N CB 0.471 38.896 38.487 -0.103 0.000 1.098 57 N HN 0.413 nan 8.380 nan 0.000 0.444 58 T N -3.392 110.899 114.554 -0.438 0.000 2.841 58 T HA 0.299 5.306 4.350 1.096 0.000 0.296 58 T C 1.106 175.577 174.700 -0.381 0.000 1.166 58 T CA -0.552 61.246 62.100 -0.503 0.000 1.007 58 T CB 0.946 69.278 68.868 -0.894 0.000 1.253 58 T HN 0.421 nan 8.240 nan 0.000 0.511 59 T N -1.264 113.125 114.554 -0.275 0.000 3.072 59 T HA 0.008 5.016 4.350 1.096 0.000 0.266 59 T C 1.836 176.436 174.700 -0.166 0.000 1.127 59 T CA 1.146 63.139 62.100 -0.178 0.000 1.107 59 T CB -0.622 68.174 68.868 -0.121 0.000 0.910 59 T HN 0.792 nan 8.240 nan 0.000 0.513 60 S N 0.659 116.212 115.700 -0.245 0.000 2.483 60 S HA 0.354 5.481 4.470 1.096 0.000 0.221 60 S C 0.235 174.815 174.600 -0.033 0.000 1.030 60 S CA -0.794 57.329 58.200 -0.129 0.000 0.925 60 S CB -0.450 62.698 63.200 -0.086 0.000 0.795 60 S HN 0.700 nan 8.310 nan 0.000 0.511 61 F N 0.179 120.082 119.950 -0.078 0.000 2.619 61 F HA 0.814 5.998 4.527 1.094 0.000 0.308 61 F C -0.677 175.067 175.800 -0.094 0.000 1.097 61 F CA -1.632 56.309 58.000 -0.098 0.000 0.953 61 F CB 0.884 39.793 39.000 -0.152 0.000 1.287 61 F HN -0.302 nan 8.300 nan 0.000 0.446 62 R N 1.094 121.715 120.500 0.201 0.000 2.531 62 R HA 0.370 5.367 4.340 1.096 0.000 0.273 62 R C -0.033 176.364 176.300 0.162 0.000 1.070 62 R CA -0.581 55.582 56.100 0.104 0.000 1.112 62 R CB 1.315 31.635 30.300 0.034 0.000 1.049 62 R HN 0.939 nan 8.270 nan 0.000 0.508 63 T N 0.165 114.765 114.554 0.078 0.000 2.913 63 T HA 0.054 5.062 4.350 1.096 0.000 0.297 63 T C 0.996 175.696 174.700 0.000 0.000 1.029 63 T CA -0.207 61.922 62.100 0.048 0.000 1.104 63 T CB 0.481 69.337 68.868 -0.020 0.000 0.964 63 T HN 0.477 nan 8.240 nan 0.000 0.532 64 E N 1.998 122.197 120.200 -0.003 0.000 2.418 64 E HA -0.043 4.964 4.350 1.096 0.000 0.197 64 E C 1.808 178.407 176.600 -0.001 0.000 1.026 64 E CA 0.557 56.959 56.400 0.003 0.000 0.862 64 E CB 0.160 29.881 29.700 0.035 0.000 0.799 64 E HN 0.638 nan 8.360 nan 0.000 0.518 65 K N 0.664 121.045 120.400 -0.031 0.000 2.360 65 K HA -0.098 4.879 4.320 1.096 0.000 0.201 65 K C 0.674 177.265 176.600 -0.015 0.000 1.046 65 K CA 0.722 56.993 56.287 -0.028 0.000 0.945 65 K CB 0.194 32.593 32.500 -0.168 0.000 0.750 65 K HN 0.041 nan 8.250 nan 0.000 0.464 66 D N 0.427 120.796 120.400 -0.051 0.000 2.368 66 D HA 0.098 5.395 4.640 1.096 0.000 0.218 66 D C -0.024 176.169 176.300 -0.178 0.000 1.112 66 D CA 0.076 54.024 54.000 -0.087 0.000 0.834 66 D CB 0.343 41.089 40.800 -0.090 0.000 0.953 66 D HN 0.123 nan 8.370 nan 0.000 0.505 67 A N -0.220 122.519 122.820 -0.135 0.000 2.366 67 A HA 0.224 5.202 4.320 1.096 0.000 0.249 67 A C 0.788 178.269 177.584 -0.172 0.000 1.084 67 A CA -0.324 51.591 52.037 -0.202 0.000 0.794 67 A CB 0.154 19.110 19.000 -0.074 0.000 1.034 67 A HN -0.010 nan 8.150 nan 0.000 0.491 68 F N 1.257 121.251 119.950 0.073 0.000 2.202 68 F HA -0.049 5.163 4.527 1.141 0.000 0.301 68 F C 2.395 178.259 175.800 0.107 0.000 1.082 68 F CA 1.896 59.961 58.000 0.108 0.000 1.313 68 F CB -0.579 38.498 39.000 0.128 0.000 1.024 68 F HN 0.621 nan 8.300 nan 0.000 0.495 69 G N -1.177 107.730 108.800 0.179 0.000 2.712 69 G HA2 -0.101 4.516 3.960 1.096 0.000 0.212 69 G HA3 -0.101 4.516 3.960 1.096 0.000 0.212 69 G C 1.492 176.505 174.900 0.187 0.000 1.142 69 G CA 0.344 45.501 45.100 0.096 0.000 0.789 69 G HN 0.239 nan 8.290 nan 0.000 0.535 70 N N 0.477 119.272 118.700 0.158 0.000 2.510 70 N HA 0.138 5.536 4.740 1.096 0.000 0.186 70 N C 1.226 176.848 175.510 0.188 0.000 1.051 70 N CA 0.312 53.489 53.050 0.211 0.000 0.877 70 N CB 0.115 38.717 38.487 0.192 0.000 1.183 70 N HN 0.184 nan 8.380 nan 0.000 0.443 71 A N 1.845 124.745 122.820 0.133 0.000 2.566 71 A HA 0.055 5.032 4.320 1.096 0.000 0.245 71 A C 0.776 178.454 177.584 0.156 0.000 1.056 71 A CA 0.184 52.291 52.037 0.115 0.000 0.757 71 A CB -0.498 18.539 19.000 0.063 0.000 0.979 71 A HN 0.485 nan 8.150 nan 0.000 0.508 72 N N 0.495 119.277 118.700 0.136 0.000 2.721 72 N HA -0.191 5.207 4.740 1.096 0.000 0.249 72 N C 0.332 175.940 175.510 0.164 0.000 1.072 72 N CA 1.685 54.813 53.050 0.131 0.000 0.710 72 N CB -1.018 37.534 38.487 0.109 0.000 0.993 72 N HN 0.779 nan 8.380 nan 0.000 0.547 73 S N -2.271 113.537 115.700 0.180 0.000 4.074 73 S HA 0.519 5.646 4.470 1.096 0.000 0.220 73 S C 0.019 174.700 174.600 0.136 0.000 1.164 73 S CA 0.450 58.763 58.200 0.188 0.000 1.020 73 S CB -0.443 62.906 63.200 0.249 0.000 1.299 73 S HN 0.688 nan 8.310 nan 0.000 0.509 74 A N 3.226 126.141 122.820 0.160 0.000 2.498 74 A HA 0.597 5.574 4.320 1.096 0.000 0.239 74 A C 0.311 177.922 177.584 0.045 0.000 1.068 74 A CA 0.032 52.123 52.037 0.091 0.000 0.766 74 A CB -0.114 19.029 19.000 0.238 0.000 1.003 74 A HN 0.722 nan 8.150 nan 0.000 0.497 75 R N 0.454 120.831 120.500 -0.204 0.000 2.766 75 R HA 0.727 5.725 4.340 1.096 0.000 0.270 75 R C 0.416 176.449 176.300 -0.446 0.000 1.035 75 R CA -0.408 55.555 56.100 -0.227 0.000 0.911 75 R CB 0.604 30.866 30.300 -0.062 0.000 1.243 75 R HN 1.997 nan 8.270 nan 0.000 0.460 76 G N -0.293 108.339 108.800 -0.280 0.000 2.176 76 G HA2 -0.261 4.357 3.960 1.096 0.000 0.232 76 G HA3 -0.261 4.357 3.960 1.096 0.000 0.232 76 G C 0.217 174.992 174.900 -0.208 0.000 0.986 76 G CA 0.226 45.187 45.100 -0.232 0.000 0.643 76 G HN 0.452 nan 8.290 nan 0.000 0.522 77 F N 1.428 121.386 119.950 0.014 0.000 2.120 77 F HA 0.030 5.211 4.527 1.090 0.000 0.300 77 F C 0.669 176.475 175.800 0.010 0.000 1.095 77 F CA 2.044 60.053 58.000 0.015 0.000 1.249 77 F CB -1.529 37.483 39.000 0.019 0.000 0.995 77 F HN 0.251 nan 8.300 nan 0.000 0.480 78 P HA -0.108 nan 4.420 nan 0.000 0.218 78 P C 1.894 179.227 177.300 0.053 0.000 1.149 78 P CA 1.181 64.339 63.100 0.097 0.000 0.817 78 P CB 0.007 31.752 31.700 0.074 0.000 0.785 79 V N -0.212 119.718 119.914 0.027 0.000 2.427 79 V HA -0.197 4.581 4.120 1.096 0.000 0.248 79 V C 2.269 178.366 176.094 0.005 0.000 1.051 79 V CA 1.431 63.732 62.300 0.002 0.000 1.048 79 V CB -1.038 30.770 31.823 -0.024 0.000 0.666 79 V HN 0.052 nan 8.190 nan 0.000 0.456 80 I N 0.248 120.828 120.570 0.017 0.000 2.315 80 I HA -0.172 4.655 4.170 1.096 0.000 0.248 80 I C 2.288 178.427 176.117 0.037 0.000 1.117 80 I CA 1.475 62.790 61.300 0.026 0.000 1.404 80 I CB -1.285 36.750 38.000 0.058 0.000 1.071 80 I HN 0.343 nan 8.210 nan 0.000 0.419 81 D N 0.504 120.938 120.400 0.056 0.000 2.117 81 D HA -0.203 5.095 4.640 1.096 0.000 0.197 81 D C 2.276 178.589 176.300 0.022 0.000 0.987 81 D CA 1.021 55.048 54.000 0.044 0.000 0.829 81 D CB -0.186 40.645 40.800 0.052 0.000 0.961 81 D HN 0.304 nan 8.370 nan 0.000 0.460 82 R N 0.576 121.086 120.500 0.017 0.000 2.070 82 R HA -0.123 4.875 4.340 1.096 0.000 0.233 82 R C 2.576 178.873 176.300 -0.005 0.000 1.137 82 R CA 1.616 57.719 56.100 0.005 0.000 0.945 82 R CB -0.164 30.138 30.300 0.003 0.000 0.845 82 R HN 0.233 nan 8.270 nan 0.000 0.430 83 M N -0.276 119.318 119.600 -0.010 0.000 2.229 83 M HA -0.036 5.102 4.480 1.096 0.000 0.264 83 M C 2.015 178.299 176.300 -0.026 0.000 1.063 83 M CA 1.698 56.984 55.300 -0.023 0.000 1.114 83 M CB -0.280 32.300 32.600 -0.032 0.000 1.387 83 M HN -0.139 nan 8.290 nan 0.000 0.420 84 K N 1.592 121.983 120.400 -0.015 0.000 2.026 84 K HA 0.012 4.989 4.320 1.096 0.000 0.208 84 K C 2.051 178.641 176.600 -0.017 0.000 1.048 84 K CA 2.098 58.375 56.287 -0.016 0.000 0.929 84 K CB -0.762 31.740 32.500 0.003 0.000 0.713 84 K HN 0.427 nan 8.250 nan 0.000 0.439 85 A N 0.548 123.363 122.820 -0.009 0.000 1.902 85 A HA -0.046 4.932 4.320 1.096 0.000 0.217 85 A C 2.393 179.968 177.584 -0.016 0.000 1.181 85 A CA 2.103 54.135 52.037 -0.009 0.000 0.623 85 A CB -1.094 17.905 19.000 -0.003 0.000 0.818 85 A HN 0.456 nan 8.150 nan 0.000 0.443 86 A N -0.670 122.138 122.820 -0.020 0.000 1.898 86 A HA 0.024 5.001 4.320 1.096 0.000 0.216 86 A C 2.212 179.775 177.584 -0.034 0.000 1.181 86 A CA 1.747 53.769 52.037 -0.024 0.000 0.620 86 A CB -0.845 18.140 19.000 -0.026 0.000 0.819 86 A HN 0.390 nan 8.150 nan 0.000 0.442 87 V N 0.164 120.051 119.914 -0.045 0.000 2.427 87 V HA -0.168 4.609 4.120 1.096 0.000 0.248 87 V C 2.487 178.549 176.094 -0.055 0.000 1.051 87 V CA 1.909 64.171 62.300 -0.064 0.000 1.048 87 V CB -0.663 31.105 31.823 -0.091 0.000 0.666 87 V HN 0.479 nan 8.190 nan 0.000 0.456 88 E N -0.089 120.087 120.200 -0.039 0.000 2.153 88 E HA -0.172 4.835 4.350 1.096 0.000 0.194 88 E C 2.481 179.068 176.600 -0.022 0.000 0.988 88 E CA 1.492 57.876 56.400 -0.027 0.000 0.811 88 E CB -0.320 29.370 29.700 -0.016 0.000 0.746 88 E HN 0.549 nan 8.360 nan 0.000 0.466 89 S N 0.079 115.766 115.700 -0.022 0.000 2.371 89 S HA -0.054 5.073 4.470 1.096 0.000 0.224 89 S C 2.012 176.599 174.600 -0.020 0.000 1.029 89 S CA 1.135 59.324 58.200 -0.018 0.000 0.978 89 S CB 0.018 63.208 63.200 -0.016 0.000 0.833 89 S HN 0.290 nan 8.310 nan 0.000 0.466 90 A N -0.190 122.613 122.820 -0.028 0.000 1.898 90 A HA 0.086 5.064 4.320 1.096 0.000 0.216 90 A C 1.131 178.697 177.584 -0.029 0.000 1.181 90 A CA 1.162 53.181 52.037 -0.029 0.000 0.620 90 A CB -0.489 18.489 19.000 -0.038 0.000 0.819 90 A HN 0.629 nan 8.150 nan 0.000 0.442 91 c N -0.317 118.261 118.600 -0.037 0.000 3.123 91 c HA 0.430 5.657 4.570 1.096 0.000 0.284 91 c C -2.899 171.175 174.090 -0.026 0.000 1.076 91 c CA -1.599 54.711 56.329 -0.031 0.000 1.416 91 c CB 0.358 42.839 42.510 -0.048 0.000 1.841 91 c HN 0.248 nan 8.230 nan 0.000 0.501 92 P HA 0.047 nan 4.420 nan 0.000 0.261 92 P C 0.369 177.672 177.300 0.005 0.000 1.173 92 P CA 0.815 63.912 63.100 -0.005 0.000 0.760 92 P CB 0.261 31.960 31.700 -0.001 0.000 0.783 93 R N 0.542 121.048 120.500 0.010 0.000 3.405 93 R HA -0.192 4.805 4.340 1.096 0.000 0.258 93 R C 0.462 176.791 176.300 0.048 0.000 1.030 93 R CA 0.994 57.110 56.100 0.027 0.000 0.691 93 R CB -2.659 27.659 30.300 0.028 0.000 1.093 93 R HN 0.531 nan 8.270 nan 0.000 0.448 94 T N -1.513 113.064 114.554 0.037 0.000 3.114 94 T HA 0.129 5.137 4.350 1.096 0.000 0.240 94 T C 0.680 175.454 174.700 0.125 0.000 0.983 94 T CA 0.398 62.550 62.100 0.087 0.000 1.151 94 T CB 0.616 69.510 68.868 0.043 0.000 0.974 94 T HN 0.040 nan 8.240 nan 0.000 0.442 95 V N 4.306 124.172 119.914 -0.081 0.000 2.406 95 V HA 0.429 5.207 4.120 1.096 0.000 0.272 95 V C 0.501 176.592 176.094 -0.006 0.000 1.043 95 V CA -1.054 61.120 62.300 -0.209 0.000 0.915 95 V CB 0.899 32.438 31.823 -0.474 0.000 0.988 95 V HN 0.579 nan 8.190 nan 0.000 0.466 96 S N 3.428 119.200 115.700 0.119 0.000 2.593 96 S HA 0.057 5.184 4.470 1.096 0.000 0.269 96 S C 1.199 175.829 174.600 0.050 0.000 1.334 96 S CA -0.440 57.814 58.200 0.090 0.000 1.015 96 S CB 0.857 64.120 63.200 0.106 0.000 0.912 96 S HN 0.729 nan 8.310 nan 0.000 0.541 97 c N 1.535 120.163 118.600 0.046 0.000 2.435 97 c HA 0.055 5.283 4.570 1.096 0.000 0.279 97 c C 3.110 177.234 174.090 0.056 0.000 1.321 97 c CA 0.822 57.178 56.329 0.044 0.000 1.752 97 c CB -2.089 40.454 42.510 0.054 0.000 1.959 97 c HN 1.012 nan 8.230 nan 0.000 0.500 98 A N 0.859 123.718 122.820 0.065 0.000 1.877 98 A HA -0.211 4.767 4.320 1.096 0.000 0.216 98 A C 1.818 179.445 177.584 0.072 0.000 1.186 98 A CA 2.205 54.289 52.037 0.078 0.000 0.620 98 A CB -0.567 18.470 19.000 0.062 0.000 0.822 98 A HN 0.503 nan 8.150 nan 0.000 0.443 99 D N -0.668 119.771 120.400 0.064 0.000 2.117 99 D HA -0.086 5.212 4.640 1.096 0.000 0.198 99 D C 1.860 178.171 176.300 0.018 0.000 0.982 99 D CA 0.998 55.041 54.000 0.071 0.000 0.828 99 D CB -0.371 40.552 40.800 0.205 0.000 0.967 99 D HN 0.302 nan 8.370 nan 0.000 0.464 100 L N 0.543 121.766 121.223 0.000 0.000 2.012 100 L HA -0.154 4.844 4.340 1.096 0.000 0.210 100 L C 2.078 178.918 176.870 -0.051 0.000 1.073 100 L CA 1.329 56.144 54.840 -0.041 0.000 0.748 100 L CB -0.539 41.499 42.059 -0.034 0.000 0.891 100 L HN 0.037 nan 8.230 nan 0.000 0.431 101 L N -1.318 119.895 121.223 -0.017 0.000 2.141 101 L HA -0.133 4.865 4.340 1.096 0.000 0.209 101 L C 2.258 179.030 176.870 -0.164 0.000 1.094 101 L CA 2.185 57.013 54.840 -0.020 0.000 0.763 101 L CB -0.950 41.161 42.059 0.086 0.000 0.908 101 L HN 0.322 nan 8.230 nan 0.000 0.437 102 T N -0.235 114.186 114.554 -0.223 0.000 2.737 102 T HA -0.101 4.907 4.350 1.096 0.000 0.265 102 T C 1.972 176.434 174.700 -0.397 0.000 1.038 102 T CA 1.897 63.671 62.100 -0.543 0.000 1.144 102 T CB -0.244 68.490 68.868 -0.224 0.000 0.866 102 T HN 0.309 nan 8.240 nan 0.000 0.434 103 I N 1.460 121.891 120.570 -0.233 0.000 2.226 103 I HA -0.153 4.675 4.170 1.096 0.000 0.245 103 I C 2.945 178.926 176.117 -0.227 0.000 1.100 103 I CA 1.009 62.174 61.300 -0.226 0.000 1.374 103 I CB -0.511 37.403 38.000 -0.143 0.000 1.057 103 I HN 0.186 nan 8.210 nan 0.000 0.413 104 A N 0.903 123.617 122.820 -0.176 0.000 1.902 104 A HA -0.175 4.802 4.320 1.096 0.000 0.217 104 A C 2.559 180.060 177.584 -0.138 0.000 1.181 104 A CA 1.928 53.884 52.037 -0.134 0.000 0.623 104 A CB -0.781 18.165 19.000 -0.090 0.000 0.818 104 A HN 0.435 nan 8.150 nan 0.000 0.443 105 A N -1.017 121.696 122.820 -0.178 0.000 1.877 105 A HA -0.208 4.770 4.320 1.096 0.000 0.216 105 A C 2.230 179.738 177.584 -0.126 0.000 1.186 105 A CA 1.801 53.776 52.037 -0.105 0.000 0.620 105 A CB -0.542 18.375 19.000 -0.139 0.000 0.822 105 A HN 0.564 nan 8.150 nan 0.000 0.443 106 Q N -0.695 118.926 119.800 -0.298 0.000 2.050 106 Q HA -0.218 4.780 4.340 1.096 0.000 0.202 106 Q C 2.041 177.791 176.000 -0.416 0.000 0.980 106 Q CA 1.814 57.289 55.803 -0.547 0.000 0.840 106 Q CB -0.336 27.804 28.738 -0.997 0.000 0.898 106 Q HN 0.646 nan 8.270 nan 0.000 0.424 107 Q N 0.052 119.669 119.800 -0.305 0.000 2.124 107 Q HA -0.064 4.934 4.340 1.096 0.000 0.202 107 Q C 2.226 178.150 176.000 -0.127 0.000 0.977 107 Q CA 1.380 57.059 55.803 -0.206 0.000 0.850 107 Q CB -0.254 28.389 28.738 -0.159 0.000 0.901 107 Q HN 0.303 nan 8.270 nan 0.000 0.429 108 S N 0.344 115.992 115.700 -0.087 0.000 2.368 108 S HA -0.096 5.032 4.470 1.096 0.000 0.225 108 S C 2.188 176.804 174.600 0.025 0.000 1.030 108 S CA 1.097 59.299 58.200 0.003 0.000 0.999 108 S CB -0.200 63.028 63.200 0.046 0.000 0.844 108 S HN 0.144 nan 8.310 nan 0.000 0.459 109 V N 1.723 121.588 119.914 -0.081 0.000 2.343 109 V HA -0.184 4.594 4.120 1.096 0.000 0.247 109 V C 2.510 178.401 176.094 -0.338 0.000 1.051 109 V CA 2.125 64.210 62.300 -0.358 0.000 1.036 109 V CB -1.278 30.257 31.823 -0.479 0.000 0.654 109 V HN 0.517 nan 8.190 nan 0.000 0.451 110 T N 0.290 114.717 114.554 -0.211 0.000 2.777 110 T HA -0.102 4.906 4.350 1.096 0.000 0.266 110 T C 1.889 176.548 174.700 -0.068 0.000 1.040 110 T CA 1.359 63.374 62.100 -0.143 0.000 1.141 110 T CB -0.291 68.501 68.868 -0.126 0.000 0.868 110 T HN 0.287 nan 8.240 nan 0.000 0.444 111 L N 0.722 121.920 121.223 -0.042 0.000 2.191 111 L HA -0.029 4.969 4.340 1.096 0.000 0.212 111 L C 2.654 179.556 176.870 0.054 0.000 1.103 111 L CA 0.899 55.743 54.840 0.007 0.000 0.769 111 L CB -0.474 41.592 42.059 0.010 0.000 0.908 111 L HN 0.239 nan 8.230 nan 0.000 0.438 112 A N -0.760 122.109 122.820 0.083 0.000 2.238 112 A HA 0.328 5.306 4.320 1.096 0.000 0.208 112 A C 1.637 179.302 177.584 0.134 0.000 1.177 112 A CA 0.734 52.870 52.037 0.165 0.000 0.804 112 A CB -0.304 18.893 19.000 0.328 0.000 0.823 112 A HN 0.519 nan 8.150 nan 0.000 0.482 113 G N -2.249 106.599 108.800 0.079 0.000 2.179 113 G HA2 -0.019 4.599 3.960 1.096 0.000 0.220 113 G HA3 -0.019 4.599 3.960 1.096 0.000 0.220 113 G C 0.734 175.715 174.900 0.135 0.000 0.990 113 G CA 0.170 45.342 45.100 0.120 0.000 0.646 113 G HN 1.258 nan 8.290 nan 0.000 0.517 114 G N 0.243 108.994 108.800 -0.082 0.000 2.535 114 G HA2 0.703 5.320 3.960 1.096 0.000 0.282 114 G HA3 0.703 5.320 3.960 1.096 0.000 0.282 114 G C -1.641 172.937 174.900 -0.535 0.000 1.350 114 G CA -0.404 44.399 45.100 -0.495 0.000 1.039 114 G HN 0.286 nan 8.290 nan 0.000 0.509 115 P HA 0.182 nan 4.420 nan 0.000 0.272 115 P C -0.590 176.749 177.300 0.066 0.000 1.230 115 P CA -0.004 62.908 63.100 -0.312 0.000 0.788 115 P CB 1.439 32.886 31.700 -0.422 0.000 0.949 116 S N 1.653 117.451 115.700 0.163 0.000 2.478 116 S HA 0.741 5.868 4.470 1.096 0.000 0.312 116 S C -1.413 173.379 174.600 0.320 0.000 1.094 116 S CA -0.599 57.703 58.200 0.170 0.000 1.081 116 S CB 0.011 63.242 63.200 0.052 0.000 1.007 116 S HN 0.615 nan 8.310 nan 0.000 0.475 117 W N 3.522 124.772 121.300 -0.083 0.000 3.066 117 W HA 0.613 5.929 4.660 1.094 0.000 0.330 117 W C -1.746 174.742 176.519 -0.052 0.000 1.253 117 W CA -1.102 56.206 57.345 -0.061 0.000 1.187 117 W CB 0.613 30.032 29.460 -0.068 0.000 1.434 117 W HN 0.474 nan 8.180 nan 0.000 0.572 118 R N 2.697 123.184 120.500 -0.021 0.000 2.207 118 R HA 0.446 5.444 4.340 1.096 0.000 0.334 118 R C 0.101 176.349 176.300 -0.086 0.000 1.013 118 R CA -0.800 55.220 56.100 -0.133 0.000 0.858 118 R CB 1.401 31.691 30.300 -0.017 0.000 1.094 118 R HN 0.537 nan 8.270 nan 0.000 0.457 119 V N 1.454 121.217 119.914 -0.252 0.000 2.775 119 V HA 0.340 5.118 4.120 1.096 0.000 0.299 119 V C -2.240 173.860 176.094 0.009 0.000 1.062 119 V CA -2.236 60.024 62.300 -0.066 0.000 1.063 119 V CB 0.636 32.365 31.823 -0.155 0.000 0.994 119 V HN 0.539 nan 8.190 nan 0.000 0.483 120 P HA 0.420 nan 4.420 nan 0.000 0.268 120 P C -0.680 176.609 177.300 -0.019 0.000 1.205 120 P CA 0.151 63.264 63.100 0.023 0.000 0.771 120 P CB 0.518 32.236 31.700 0.029 0.000 0.858 121 L N 1.145 122.330 121.223 -0.065 0.000 2.303 121 L HA 0.766 5.764 4.340 1.096 0.000 0.256 121 L C 1.101 177.666 176.870 -0.510 0.000 1.034 121 L CA -0.549 54.190 54.840 -0.170 0.000 0.832 121 L CB 1.947 43.972 42.059 -0.056 0.000 1.403 121 L HN 0.622 nan 8.230 nan 0.000 0.419 122 G N 0.134 108.392 108.800 -0.903 0.000 2.273 122 G HA2 -0.132 4.486 3.960 1.096 0.000 0.162 122 G HA3 -0.132 4.486 3.960 1.096 0.000 0.162 122 G C 0.063 174.556 174.900 -0.678 0.000 1.006 122 G CA -0.678 43.504 45.100 -1.530 0.000 0.704 122 G HN 0.446 nan 8.290 nan 0.000 0.487 123 R N 0.307 120.597 120.500 -0.350 0.000 2.641 123 R HA 0.674 5.671 4.340 1.096 0.000 0.269 123 R C 0.547 176.791 176.300 -0.093 0.000 1.074 123 R CA 0.139 56.145 56.100 -0.156 0.000 1.133 123 R CB 0.589 30.854 30.300 -0.059 0.000 1.029 123 R HN 0.263 nan 8.270 nan 0.000 0.488 124 R N 0.293 120.767 120.500 -0.043 0.000 2.919 124 R HA 0.269 5.266 4.340 1.096 0.000 0.260 124 R C -0.998 175.316 176.300 0.023 0.000 1.067 124 R CA -0.997 55.105 56.100 0.004 0.000 1.003 124 R CB 1.315 31.620 30.300 0.008 0.000 1.192 124 R HN 0.517 nan 8.270 nan 0.000 0.488 125 D N 0.905 121.328 120.400 0.038 0.000 2.255 125 D HA 0.089 5.387 4.640 1.096 0.000 0.249 125 D C 0.073 176.396 176.300 0.039 0.000 1.078 125 D CA -0.038 53.987 54.000 0.042 0.000 0.896 125 D CB 1.512 42.339 40.800 0.046 0.000 1.194 125 D HN 0.485 nan 8.370 nan 0.000 0.429 126 S N 1.037 116.763 115.700 0.044 0.000 2.584 126 S HA 0.124 5.251 4.470 1.096 0.000 0.270 126 S C 0.984 175.581 174.600 -0.005 0.000 1.346 126 S CA -0.448 57.778 58.200 0.043 0.000 1.018 126 S CB 0.634 63.889 63.200 0.091 0.000 0.899 126 S HN 0.451 nan 8.310 nan 0.000 0.542 127 L N 0.956 122.162 121.223 -0.028 0.000 2.667 127 L HA 0.290 5.288 4.340 1.096 0.000 0.232 127 L C 0.730 177.499 176.870 -0.169 0.000 1.138 127 L CA -0.179 54.635 54.840 -0.043 0.000 0.921 127 L CB -0.706 41.351 42.059 -0.004 0.000 1.180 127 L HN 0.836 nan 8.230 nan 0.000 0.487 128 Q N -1.194 118.351 119.800 -0.425 0.000 2.687 128 Q HA 0.733 5.731 4.340 1.096 0.000 0.295 128 Q C -1.596 173.616 176.000 -1.312 0.000 0.920 128 Q CA -0.941 54.196 55.803 -1.110 0.000 0.766 128 Q CB 2.006 30.159 28.738 -0.976 0.000 1.467 128 Q HN -0.081 nan 8.270 nan 0.000 0.415 129 A N 0.589 122.344 122.820 -1.775 0.000 2.330 129 A HA 0.848 5.826 4.320 1.096 0.000 0.329 129 A C -1.376 175.563 177.584 -1.075 0.000 1.135 129 A CA -0.690 50.744 52.037 -1.005 0.000 0.817 129 A CB 0.704 19.420 19.000 -0.473 0.000 1.269 129 A HN 0.530 nan 8.150 nan 0.000 0.469 130 F N 1.971 121.819 119.950 -0.170 0.000 2.550 130 F HA 0.266 5.448 4.527 1.092 0.000 0.348 130 F C 0.820 176.587 175.800 -0.055 0.000 1.219 130 F CA -0.465 57.474 58.000 -0.102 0.000 1.203 130 F CB 1.128 40.073 39.000 -0.091 0.000 1.436 130 F HN 0.499 nan 8.300 nan 0.000 0.541 131 L N 1.077 122.339 121.223 0.064 0.000 2.017 131 L HA -0.130 4.868 4.340 1.096 0.000 0.208 131 L C 1.856 178.759 176.870 0.056 0.000 1.073 131 L CA 2.141 57.004 54.840 0.038 0.000 0.745 131 L CB -0.362 41.701 42.059 0.007 0.000 0.894 131 L HN 0.348 nan 8.230 nan 0.000 0.432 132 D N -0.579 119.868 120.400 0.079 0.000 2.117 132 D HA -0.193 5.105 4.640 1.096 0.000 0.197 132 D C 2.212 178.569 176.300 0.096 0.000 0.987 132 D CA 1.431 55.485 54.000 0.090 0.000 0.829 132 D CB -0.151 40.703 40.800 0.091 0.000 0.961 132 D HN 0.307 nan 8.370 nan 0.000 0.460 133 L N 0.913 122.199 121.223 0.106 0.000 2.093 133 L HA -0.053 4.945 4.340 1.096 0.000 0.208 133 L C 2.161 179.058 176.870 0.046 0.000 1.085 133 L CA 1.405 56.282 54.840 0.062 0.000 0.755 133 L CB -0.631 41.441 42.059 0.022 0.000 0.904 133 L HN -0.061 nan 8.230 nan 0.000 0.435 134 A N -0.624 122.228 122.820 0.053 0.000 1.898 134 A HA -0.195 4.782 4.320 1.096 0.000 0.216 134 A C 2.065 179.666 177.584 0.027 0.000 1.181 134 A CA 1.731 53.771 52.037 0.005 0.000 0.620 134 A CB -0.688 18.308 19.000 -0.007 0.000 0.819 134 A HN 0.557 nan 8.150 nan 0.000 0.442 135 N N 0.315 119.067 118.700 0.086 0.000 2.223 135 N HA -0.066 5.331 4.740 1.096 0.000 0.185 135 N C 1.734 177.364 175.510 0.201 0.000 1.016 135 N CA 1.446 54.618 53.050 0.202 0.000 0.863 135 N CB -0.401 38.255 38.487 0.282 0.000 0.983 135 N HN 0.499 nan 8.380 nan 0.000 0.429 136 A N 0.638 123.544 122.820 0.143 0.000 1.935 136 A HA 0.045 5.022 4.320 1.096 0.000 0.214 136 A C 1.909 179.577 177.584 0.141 0.000 1.178 136 A CA 0.892 53.013 52.037 0.140 0.000 0.640 136 A CB -0.102 18.959 19.000 0.100 0.000 0.825 136 A HN 0.161 nan 8.150 nan 0.000 0.447 137 N N -0.208 118.549 118.700 0.096 0.000 2.395 137 N HA 0.135 5.533 4.740 1.096 0.000 0.175 137 N C 0.208 175.807 175.510 0.148 0.000 1.029 137 N CA 0.229 53.346 53.050 0.110 0.000 0.897 137 N CB -0.245 38.266 38.487 0.041 0.000 0.991 137 N HN 0.383 nan 8.380 nan 0.000 0.441 138 L N 3.320 124.547 121.223 0.007 0.000 2.410 138 L HA 0.214 5.212 4.340 1.096 0.000 0.273 138 L C -1.829 174.971 176.870 -0.116 0.000 1.144 138 L CA -1.435 53.305 54.840 -0.166 0.000 0.863 138 L CB 0.334 42.136 42.059 -0.429 0.000 1.140 138 L HN -0.015 nan 8.230 nan 0.000 0.463 139 P HA 0.233 nan 4.420 nan 0.000 0.274 139 P C -1.031 175.783 177.300 -0.809 0.000 1.237 139 P CA -0.440 62.401 63.100 -0.431 0.000 0.793 139 P CB 1.358 33.059 31.700 0.001 0.000 0.977 140 A N 2.398 124.176 122.820 -1.737 0.000 2.356 140 A HA 0.583 5.561 4.320 1.096 0.000 0.323 140 A C -1.712 175.281 177.584 -0.985 0.000 1.119 140 A CA -1.720 49.531 52.037 -1.311 0.000 0.790 140 A CB 0.800 18.739 19.000 -1.768 0.000 1.273 140 A HN 0.352 nan 8.150 nan 0.000 0.452 141 P HA -0.130 nan 4.420 nan 0.000 0.221 141 P C 0.698 178.015 177.300 0.028 0.000 1.145 141 P CA 1.284 64.284 63.100 -0.167 0.000 0.795 141 P CB -0.150 31.513 31.700 -0.062 0.000 0.775 142 F N -3.618 116.436 119.950 0.173 0.000 2.732 142 F HA 0.374 4.998 4.527 0.161 0.000 0.303 142 F C 0.604 176.636 175.800 0.385 0.000 1.110 142 F CA -1.580 56.582 58.000 0.269 0.000 1.355 142 F CB -1.257 37.878 39.000 0.225 0.000 1.081 142 F HN -0.363 nan 8.300 nan 0.000 0.565 143 F N 2.654 122.607 119.950 0.005 0.000 2.506 143 F HA 0.264 5.456 4.527 1.109 0.000 0.351 143 F C 1.378 177.263 175.800 0.141 0.000 1.136 143 F CA -1.359 56.691 58.000 0.083 0.000 1.298 143 F CB 0.539 39.547 39.000 0.014 0.000 1.145 143 F HN 0.079 nan 8.300 nan 0.000 0.593 144 T N 0.818 115.525 114.554 0.254 0.000 2.788 144 T HA 0.247 5.255 4.350 1.096 0.000 0.280 144 T C 1.138 175.932 174.700 0.157 0.000 0.984 144 T CA -0.784 61.425 62.100 0.181 0.000 0.972 144 T CB 0.828 69.759 68.868 0.104 0.000 1.039 144 T HN 0.462 nan 8.240 nan 0.000 0.530 145 L N 1.385 122.680 121.223 0.120 0.000 2.046 145 L HA 0.159 5.156 4.340 1.096 0.000 0.208 145 L C -0.897 176.015 176.870 0.069 0.000 1.077 145 L CA 1.584 56.479 54.840 0.092 0.000 0.747 145 L CB -1.719 40.378 42.059 0.063 0.000 0.896 145 L HN 0.522 nan 8.230 nan 0.000 0.432 146 P HA -0.183 nan 4.420 nan 0.000 0.216 146 P C 1.478 178.791 177.300 0.022 0.000 1.150 146 P CA 1.501 64.618 63.100 0.028 0.000 0.837 146 P CB -0.022 31.686 31.700 0.012 0.000 0.786 147 Q N -1.021 118.774 119.800 -0.008 0.000 2.119 147 Q HA -0.073 4.925 4.340 1.096 0.000 0.201 147 Q C 2.156 178.223 176.000 0.112 0.000 0.972 147 Q CA 1.026 56.760 55.803 -0.116 0.000 0.847 147 Q CB -0.589 27.875 28.738 -0.456 0.000 0.903 147 Q HN 0.288 nan 8.270 nan 0.000 0.433 148 L N 0.606 121.977 121.223 0.247 0.000 2.017 148 L HA -0.213 4.785 4.340 1.096 0.000 0.208 148 L C 2.285 179.308 176.870 0.254 0.000 1.073 148 L CA 1.325 56.369 54.840 0.340 0.000 0.745 148 L CB -0.326 41.843 42.059 0.183 0.000 0.894 148 L HN 0.132 nan 8.230 nan 0.000 0.432 149 K N -0.188 120.289 120.400 0.127 0.000 2.057 149 K HA -0.182 4.795 4.320 1.096 0.000 0.207 149 K C 1.747 178.455 176.600 0.181 0.000 1.049 149 K CA 1.550 57.902 56.287 0.109 0.000 0.931 149 K CB -0.204 32.329 32.500 0.055 0.000 0.714 149 K HN 0.243 nan 8.250 nan 0.000 0.440 150 D N 0.395 120.882 120.400 0.145 0.000 2.104 150 D HA -0.150 5.148 4.640 1.096 0.000 0.194 150 D C 2.123 178.541 176.300 0.198 0.000 0.994 150 D CA 1.769 55.843 54.000 0.124 0.000 0.830 150 D CB -0.343 40.490 40.800 0.054 0.000 0.959 150 D HN 0.200 nan 8.370 nan 0.000 0.452 151 S N -0.120 115.773 115.700 0.323 0.000 2.368 151 S HA -0.172 4.955 4.470 1.096 0.000 0.225 151 S C 2.084 176.935 174.600 0.419 0.000 1.030 151 S CA 0.712 59.166 58.200 0.424 0.000 0.999 151 S CB -0.770 62.818 63.200 0.646 0.000 0.844 151 S HN 0.090 nan 8.310 nan 0.000 0.459 152 F N 2.337 122.442 119.950 0.259 0.000 2.146 152 F HA 0.200 5.379 4.527 1.086 0.000 0.298 152 F C 2.779 178.579 175.800 0.001 0.000 1.096 152 F CA 0.860 58.969 58.000 0.181 0.000 1.275 152 F CB -0.510 38.630 39.000 0.234 0.000 1.008 152 F HN 0.109 nan 8.300 nan 0.000 0.480 153 R N -0.172 120.459 120.500 0.217 0.000 2.096 153 R HA -0.202 4.795 4.340 1.096 0.000 0.235 153 R C 1.899 178.204 176.300 0.008 0.000 1.127 153 R CA 1.464 57.617 56.100 0.089 0.000 0.968 153 R CB -0.743 29.609 30.300 0.085 0.000 0.861 153 R HN 0.245 nan 8.270 nan 0.000 0.440 154 N N 0.714 119.421 118.700 0.012 0.000 2.205 154 N HA -0.140 5.258 4.740 1.096 0.000 0.186 154 N C 1.490 176.924 175.510 -0.127 0.000 1.015 154 N CA 1.510 54.539 53.050 -0.035 0.000 0.862 154 N CB 0.158 38.648 38.487 0.006 0.000 0.986 154 N HN 0.177 nan 8.380 nan 0.000 0.429 155 V N -4.685 115.079 119.914 -0.249 0.000 3.647 155 V HA 0.549 5.327 4.120 1.096 0.000 0.279 155 V C 1.251 177.170 176.094 -0.292 0.000 1.314 155 V CA 0.560 62.635 62.300 -0.375 0.000 1.125 155 V CB -0.090 31.259 31.823 -0.789 0.000 0.907 155 V HN 0.314 nan 8.190 nan 0.000 0.434 156 G N 0.605 109.293 108.800 -0.187 0.000 2.205 156 G HA2 -0.146 4.471 3.960 1.096 0.000 0.180 156 G HA3 -0.146 4.471 3.960 1.096 0.000 0.180 156 G C -0.154 174.706 174.900 -0.068 0.000 1.004 156 G CA -0.075 44.955 45.100 -0.117 0.000 0.670 156 G HN 0.473 nan 8.290 nan 0.000 0.496 157 L N 1.752 122.947 121.223 -0.048 0.000 2.314 157 L HA 0.408 5.405 4.340 1.096 0.000 0.275 157 L C 1.007 177.956 176.870 0.133 0.000 1.068 157 L CA -0.911 53.970 54.840 0.068 0.000 0.894 157 L CB 0.855 43.008 42.059 0.158 0.000 1.275 157 L HN -0.037 nan 8.230 nan 0.000 0.432 158 N N 1.677 120.426 118.700 0.081 0.000 2.354 158 N HA -0.001 5.397 4.740 1.096 0.000 0.179 158 N C 0.477 176.034 175.510 0.079 0.000 1.021 158 N CA 0.603 53.697 53.050 0.074 0.000 0.887 158 N CB 0.205 38.716 38.487 0.041 0.000 0.974 158 N HN 0.476 nan 8.380 nan 0.000 0.437 159 R N 0.346 120.898 120.500 0.086 0.000 2.438 159 R HA 0.230 5.228 4.340 1.096 0.000 0.287 159 R C 1.097 177.441 176.300 0.073 0.000 1.077 159 R CA -0.133 56.011 56.100 0.073 0.000 1.034 159 R CB 0.683 31.026 30.300 0.070 0.000 0.993 159 R HN -0.039 nan 8.270 nan 0.000 0.459 160 S N 0.855 116.581 115.700 0.042 0.000 2.419 160 S HA -0.168 4.960 4.470 1.096 0.000 0.233 160 S C 1.857 176.484 174.600 0.045 0.000 1.016 160 S CA 1.445 59.656 58.200 0.018 0.000 0.974 160 S CB -0.051 63.149 63.200 -0.001 0.000 0.786 160 S HN 0.701 nan 8.310 nan 0.000 0.492 161 S N 1.335 117.083 115.700 0.080 0.000 2.399 161 S HA -0.149 4.979 4.470 1.096 0.000 0.231 161 S C 1.470 176.190 174.600 0.200 0.000 1.022 161 S CA 1.185 59.481 58.200 0.160 0.000 0.983 161 S CB -0.417 62.881 63.200 0.163 0.000 0.803 161 S HN 0.421 nan 8.310 nan 0.000 0.480 162 D N 1.167 121.663 120.400 0.160 0.000 2.084 162 D HA -0.100 5.198 4.640 1.096 0.000 0.194 162 D C 1.942 178.378 176.300 0.226 0.000 0.990 162 D CA 1.141 55.269 54.000 0.213 0.000 0.826 162 D CB -0.600 40.368 40.800 0.281 0.000 0.971 162 D HN 0.383 nan 8.370 nan 0.000 0.453 163 L N 0.862 122.094 121.223 0.014 0.000 2.017 163 L HA -0.142 4.856 4.340 1.096 0.000 0.208 163 L C 2.278 179.095 176.870 -0.088 0.000 1.073 163 L CA 1.405 56.000 54.840 -0.409 0.000 0.745 163 L CB -0.519 41.193 42.059 -0.578 0.000 0.894 163 L HN -0.131 nan 8.230 nan 0.000 0.432 164 V N 0.074 120.044 119.914 0.095 0.000 2.358 164 V HA -0.229 4.549 4.120 1.096 0.000 0.246 164 V C 2.779 179.205 176.094 0.553 0.000 1.047 164 V CA 1.559 64.034 62.300 0.291 0.000 1.035 164 V CB -1.388 30.567 31.823 0.220 0.000 0.658 164 V HN 0.604 nan 8.190 nan 0.000 0.452 165 A N -0.189 122.978 122.820 0.578 0.000 1.873 165 A HA -0.096 4.881 4.320 1.096 0.000 0.215 165 A C 2.189 180.114 177.584 0.569 0.000 1.186 165 A CA 1.566 53.967 52.037 0.606 0.000 0.616 165 A CB -0.527 18.683 19.000 0.350 0.000 0.823 165 A HN 0.487 nan 8.150 nan 0.000 0.442 166 L N -0.252 121.168 121.223 0.328 0.000 2.201 166 L HA -0.113 4.885 4.340 1.096 0.000 0.212 166 L C 2.556 179.453 176.870 0.045 0.000 1.105 166 L CA 1.122 56.098 54.840 0.227 0.000 0.775 166 L CB -0.319 41.839 42.059 0.165 0.000 0.913 166 L HN 0.282 nan 8.230 nan 0.000 0.440 167 S N 0.162 115.833 115.700 -0.047 0.000 2.469 167 S HA -0.095 5.033 4.470 1.096 0.000 0.238 167 S C 1.953 176.070 174.600 -0.805 0.000 0.998 167 S CA 0.948 58.911 58.200 -0.395 0.000 0.957 167 S CB -0.341 62.771 63.200 -0.145 0.000 0.764 167 S HN 0.620 nan 8.310 nan 0.000 0.514 168 G N 1.070 109.632 108.800 -0.396 0.000 2.586 168 G HA2 0.000 4.618 3.960 1.096 0.000 0.215 168 G HA3 0.000 4.618 3.960 1.096 0.000 0.215 168 G C 1.242 175.769 174.900 -0.622 0.000 1.128 168 G CA 0.590 45.279 45.100 -0.685 0.000 0.774 168 G HN 0.551 nan 8.290 nan 0.000 0.543 169 G N -0.449 108.141 108.800 -0.350 0.000 2.498 169 G HA2 -0.125 4.493 3.960 1.096 0.000 0.219 169 G HA3 -0.125 4.493 3.960 1.096 0.000 0.219 169 G C 1.104 175.922 174.900 -0.136 0.000 1.119 169 G CA 0.270 45.319 45.100 -0.085 0.000 0.766 169 G HN 0.684 nan 8.290 nan 0.000 0.552 170 H N -0.561 118.134 119.070 -0.626 0.000 2.592 170 H HA 0.131 5.342 4.556 1.093 0.000 0.291 170 H C 2.038 177.199 175.328 -0.278 0.000 1.052 170 H CA 0.225 55.887 56.048 -0.643 0.000 1.175 170 H CB 0.492 29.752 29.762 -0.838 0.000 1.378 170 H HN 0.250 nan 8.280 nan 0.000 0.576 171 T N 0.674 115.066 114.554 -0.270 0.000 3.118 171 T HA -0.022 4.985 4.350 1.096 0.000 0.260 171 T C -0.100 174.636 174.700 0.059 0.000 1.139 171 T CA 0.212 62.182 62.100 -0.217 0.000 1.085 171 T CB -0.060 68.437 68.868 -0.619 0.000 0.934 171 T HN 0.337 nan 8.240 nan 0.000 0.518 172 F N -1.522 118.421 119.950 -0.012 0.000 2.789 172 F HA 0.720 5.904 4.527 1.095 0.000 0.319 172 F C 0.054 175.942 175.800 0.148 0.000 1.168 172 F CA -1.816 56.236 58.000 0.086 0.000 0.934 172 F CB 0.772 39.830 39.000 0.097 0.000 1.375 172 F HN 0.135 nan 8.300 nan 0.000 0.480 173 G N 1.336 110.217 108.800 0.135 0.000 2.712 173 G HA2 0.204 4.822 3.960 1.096 0.000 0.683 173 G HA3 0.204 4.822 3.960 1.096 0.000 0.683 173 G C -1.668 173.384 174.900 0.253 0.000 1.320 173 G CA -0.759 44.376 45.100 0.059 0.000 0.847 173 G HN 0.778 nan 8.290 nan 0.000 0.553 174 K N 0.015 120.531 120.400 0.194 0.000 2.281 174 K HA 0.700 5.678 4.320 1.096 0.000 0.242 174 K C -0.201 176.416 176.600 0.029 0.000 0.971 174 K CA -1.010 55.330 56.287 0.088 0.000 0.834 174 K CB 2.090 34.613 32.500 0.038 0.000 1.181 174 K HN 0.810 nan 8.250 nan 0.000 0.435 175 N N 0.532 119.107 118.700 -0.209 0.000 2.287 175 N HA 0.102 5.499 4.740 1.096 0.000 0.289 175 N C -1.398 174.076 175.510 -0.060 0.000 1.066 175 N CA -0.378 52.530 53.050 -0.236 0.000 0.841 175 N CB 1.469 39.442 38.487 -0.857 0.000 1.599 175 N HN 0.301 nan 8.380 nan 0.000 0.476 176 Q N 1.748 121.615 119.800 0.111 0.000 2.352 176 Q HA 0.176 5.173 4.340 1.096 0.000 0.260 176 Q C 0.664 176.619 176.000 -0.074 0.000 0.976 176 Q CA -0.477 55.318 55.803 -0.013 0.000 0.881 176 Q CB 0.991 29.662 28.738 -0.111 0.000 1.235 176 Q HN 0.747 nan 8.270 nan 0.000 0.419 177 c N 1.399 119.945 118.600 -0.091 0.000 2.403 177 c HA -0.191 5.037 4.570 1.096 0.000 0.277 177 c C 2.551 176.583 174.090 -0.096 0.000 1.248 177 c CA 0.821 57.107 56.329 -0.071 0.000 1.762 177 c CB -0.914 41.567 42.510 -0.047 0.000 2.014 177 c HN 0.939 nan 8.230 nan 0.000 0.486 178 R N 0.114 120.476 120.500 -0.228 0.000 2.140 178 R HA -0.207 4.791 4.340 1.096 0.000 0.250 178 R C 1.570 177.724 176.300 -0.243 0.000 1.150 178 R CA 2.029 57.936 56.100 -0.322 0.000 0.966 178 R CB -0.423 29.519 30.300 -0.596 0.000 0.869 178 R HN 0.505 nan 8.270 nan 0.000 0.445 179 F N 0.217 120.207 119.950 0.067 0.000 2.748 179 F HA 0.066 5.165 4.527 0.954 0.000 0.299 179 F C 1.757 177.613 175.800 0.095 0.000 1.154 179 F CA 0.369 58.430 58.000 0.101 0.000 1.446 179 F CB 0.064 39.113 39.000 0.082 0.000 1.112 179 F HN 0.147 nan 8.300 nan 0.000 0.584 180 I N -5.115 115.556 120.570 0.169 0.000 4.338 180 I HA 0.105 4.933 4.170 1.096 0.000 0.329 180 I C 1.587 177.749 176.117 0.075 0.000 1.378 180 I CA 0.026 61.390 61.300 0.106 0.000 1.170 180 I CB -0.073 37.929 38.000 0.002 0.000 1.206 180 I HN -0.197 nan 8.210 nan 0.000 0.432 181 M N 2.684 122.346 119.600 0.104 0.000 2.144 181 M HA -0.178 4.960 4.480 1.096 0.000 0.260 181 M C 1.975 178.387 176.300 0.187 0.000 1.067 181 M CA 2.091 57.488 55.300 0.162 0.000 1.095 181 M CB -1.151 31.541 32.600 0.154 0.000 1.365 181 M HN 0.580 nan 8.290 nan 0.000 0.406 182 D N 0.009 120.523 120.400 0.189 0.000 2.117 182 D HA -0.193 5.105 4.640 1.096 0.000 0.198 182 D C 1.916 178.388 176.300 0.287 0.000 0.982 182 D CA 1.244 55.385 54.000 0.235 0.000 0.828 182 D CB -0.716 40.226 40.800 0.237 0.000 0.967 182 D HN 0.378 nan 8.370 nan 0.000 0.464 183 R N 0.097 120.738 120.500 0.236 0.000 2.120 183 R HA 0.032 5.029 4.340 1.096 0.000 0.234 183 R C 2.637 178.859 176.300 -0.129 0.000 1.123 183 R CA 0.842 56.952 56.100 0.016 0.000 0.975 183 R CB -0.261 29.978 30.300 -0.102 0.000 0.866 183 R HN 0.311 nan 8.270 nan 0.000 0.446 184 L N -1.441 119.651 121.223 -0.220 0.000 2.209 184 L HA -0.048 4.950 4.340 1.096 0.000 0.207 184 L C 1.260 177.672 176.870 -0.764 0.000 1.094 184 L CA 1.115 55.605 54.840 -0.583 0.000 0.790 184 L CB -0.054 41.472 42.059 -0.887 0.000 0.932 184 L HN 0.170 nan 8.230 nan 0.000 0.447 185 Y N -2.397 117.927 120.300 0.041 0.000 2.494 185 Y HA 0.243 5.447 4.550 1.090 0.000 0.271 185 Y C 0.544 176.480 175.900 0.060 0.000 1.113 185 Y CA -0.757 57.366 58.100 0.038 0.000 1.240 185 Y CB 0.505 38.978 38.460 0.021 0.000 1.268 185 Y HN 0.042 nan 8.280 nan 0.000 0.510 186 N N 0.201 119.032 118.700 0.218 0.000 2.827 186 N HA 0.098 5.496 4.740 1.096 0.000 0.240 186 N C -2.026 173.597 175.510 0.187 0.000 1.352 186 N CA -0.300 52.852 53.050 0.169 0.000 0.760 186 N CB -0.044 38.518 38.487 0.125 0.000 1.426 186 N HN 0.004 nan 8.380 nan 0.000 0.561 187 F N 2.797 122.769 119.950 0.038 0.000 2.424 187 F HA 0.358 5.538 4.527 1.088 0.000 0.356 187 F C 0.878 176.699 175.800 0.036 0.000 1.110 187 F CA 0.089 58.111 58.000 0.038 0.000 1.161 187 F CB 0.663 39.682 39.000 0.031 0.000 1.115 187 F HN 0.501 nan 8.300 nan 0.000 0.507 188 S N 5.208 120.574 115.700 -0.558 0.000 3.614 188 S HA -0.290 4.838 4.470 1.096 0.000 0.360 188 S C 0.345 174.851 174.600 -0.157 0.000 1.023 188 S CA 0.832 58.785 58.200 -0.411 0.000 1.114 188 S CB -1.717 61.194 63.200 -0.482 0.000 0.907 188 S HN 0.911 nan 8.310 nan 0.000 0.470 189 N N -1.812 116.833 118.700 -0.091 0.000 2.693 189 N HA -0.239 5.159 4.740 1.096 0.000 0.249 189 N C 0.901 176.408 175.510 -0.005 0.000 1.119 189 N CA 1.595 54.624 53.050 -0.035 0.000 0.717 189 N CB -1.839 36.621 38.487 -0.046 0.000 1.071 189 N HN 0.998 nan 8.380 nan 0.000 0.555 190 T N -4.218 110.349 114.554 0.021 0.000 3.081 190 T HA 0.309 5.317 4.350 1.096 0.000 0.255 190 T C 1.513 176.247 174.700 0.056 0.000 1.113 190 T CA 1.124 63.252 62.100 0.046 0.000 1.082 190 T CB 0.402 69.322 68.868 0.085 0.000 0.939 190 T HN 0.633 nan 8.240 nan 0.000 0.506 191 G N 1.109 109.948 108.800 0.064 0.000 2.153 191 G HA2 -0.193 4.425 3.960 1.096 0.000 0.252 191 G HA3 -0.193 4.425 3.960 1.096 0.000 0.252 191 G C -0.153 174.797 174.900 0.084 0.000 0.994 191 G CA 0.531 45.671 45.100 0.068 0.000 0.698 191 G HN 0.657 nan 8.290 nan 0.000 0.521 192 L N 0.053 121.336 121.223 0.101 0.000 2.359 192 L HA 0.609 5.606 4.340 1.096 0.000 0.256 192 L C -2.095 174.839 176.870 0.107 0.000 1.026 192 L CA -2.674 52.221 54.840 0.091 0.000 0.828 192 L CB 2.585 44.688 42.059 0.074 0.000 1.406 192 L HN -0.128 nan 8.230 nan 0.000 0.413 193 P HA 0.002 nan 4.420 nan 0.000 0.274 193 P C -1.147 176.130 177.300 -0.039 0.000 1.246 193 P CA -0.258 62.831 63.100 -0.019 0.000 0.795 193 P CB 0.632 32.273 31.700 -0.098 0.000 1.006 194 D N 1.966 122.231 120.400 -0.224 0.000 2.412 194 D HA 0.001 5.298 4.640 1.096 0.000 0.257 194 D C -1.044 175.104 176.300 -0.252 0.000 1.217 194 D CA -1.843 51.839 54.000 -0.530 0.000 0.897 194 D CB 0.285 40.447 40.800 -1.063 0.000 1.132 194 D HN 0.192 nan 8.370 nan 0.000 0.493 195 P HA -0.126 nan 4.420 nan 0.000 0.225 195 P C 0.871 178.133 177.300 -0.063 0.000 1.148 195 P CA 0.951 64.014 63.100 -0.060 0.000 0.779 195 P CB -0.088 31.609 31.700 -0.006 0.000 0.780 196 T N -3.542 110.951 114.554 -0.103 0.000 3.129 196 T HA 0.147 5.155 4.350 1.096 0.000 0.251 196 T C 0.572 175.241 174.700 -0.051 0.000 1.117 196 T CA -0.359 61.709 62.100 -0.054 0.000 1.034 196 T CB -0.566 68.278 68.868 -0.039 0.000 0.968 196 T HN -0.089 nan 8.240 nan 0.000 0.526 197 L N 3.151 124.321 121.223 -0.088 0.000 2.264 197 L HA 0.431 5.429 4.340 1.096 0.000 0.289 197 L C -0.022 176.840 176.870 -0.013 0.000 1.044 197 L CA -0.981 53.828 54.840 -0.053 0.000 0.807 197 L CB 0.748 42.735 42.059 -0.119 0.000 1.192 197 L HN 0.164 nan 8.230 nan 0.000 0.425 198 N N 2.497 121.221 118.700 0.040 0.000 2.294 198 N HA -0.139 5.258 4.740 1.096 0.000 0.263 198 N C 0.920 176.454 175.510 0.041 0.000 1.281 198 N CA 0.956 54.031 53.050 0.042 0.000 0.846 198 N CB 1.039 39.558 38.487 0.053 0.000 1.061 198 N HN 0.885 nan 8.380 nan 0.000 0.478 199 T N 0.600 115.163 114.554 0.014 0.000 2.881 199 T HA -0.113 4.894 4.350 1.096 0.000 0.270 199 T C 1.665 176.375 174.700 0.016 0.000 1.068 199 T CA 1.609 63.711 62.100 0.002 0.000 1.131 199 T CB -0.279 68.587 68.868 -0.003 0.000 0.871 199 T HN 0.510 nan 8.240 nan 0.000 0.479 200 T N 0.613 115.190 114.554 0.038 0.000 2.812 200 T HA 0.013 5.020 4.350 1.096 0.000 0.264 200 T C 1.454 176.216 174.700 0.103 0.000 1.042 200 T CA 0.920 63.049 62.100 0.049 0.000 1.140 200 T CB -0.511 68.378 68.868 0.035 0.000 0.870 200 T HN 0.425 nan 8.240 nan 0.000 0.445 201 Y N 1.909 122.181 120.300 -0.048 0.000 2.293 201 Y HA 0.030 5.238 4.550 1.097 0.000 0.291 201 Y C 2.042 177.905 175.900 -0.063 0.000 1.137 201 Y CA 0.032 58.100 58.100 -0.053 0.000 1.202 201 Y CB -0.753 37.671 38.460 -0.061 0.000 0.990 201 Y HN 0.109 nan 8.280 nan 0.000 0.537 202 L N 0.463 121.662 121.223 -0.040 0.000 2.042 202 L HA -0.253 4.745 4.340 1.096 0.000 0.210 202 L C 2.139 178.922 176.870 -0.145 0.000 1.076 202 L CA 1.991 56.736 54.840 -0.158 0.000 0.749 202 L CB -0.858 41.133 42.059 -0.112 0.000 0.893 202 L HN 0.169 nan 8.230 nan 0.000 0.432 203 Q N -0.739 119.023 119.800 -0.063 0.000 2.084 203 Q HA -0.155 4.842 4.340 1.096 0.000 0.202 203 Q C 2.203 178.179 176.000 -0.040 0.000 0.978 203 Q CA 2.183 57.963 55.803 -0.038 0.000 0.844 203 Q CB -0.927 27.809 28.738 -0.004 0.000 0.898 203 Q HN 0.571 nan 8.270 nan 0.000 0.426 204 T N 2.096 116.633 114.554 -0.027 0.000 2.708 204 T HA -0.080 4.927 4.350 1.096 0.000 0.266 204 T C 2.097 176.741 174.700 -0.092 0.000 1.037 204 T CA 0.922 63.013 62.100 -0.015 0.000 1.146 204 T CB -0.261 68.657 68.868 0.083 0.000 0.865 204 T HN 0.162 nan 8.240 nan 0.000 0.435 205 L N 0.262 121.346 121.223 -0.231 0.000 2.083 205 L HA -0.051 4.946 4.340 1.096 0.000 0.209 205 L C 2.855 179.634 176.870 -0.151 0.000 1.083 205 L CA 1.269 55.947 54.840 -0.270 0.000 0.752 205 L CB -0.467 41.316 42.059 -0.459 0.000 0.899 205 L HN 0.153 nan 8.230 nan 0.000 0.433 206 R N -0.168 120.254 120.500 -0.130 0.000 2.148 206 R HA -0.092 4.906 4.340 1.096 0.000 0.227 206 R C 2.326 178.659 176.300 0.054 0.000 1.103 206 R CA 1.097 57.187 56.100 -0.017 0.000 0.983 206 R CB -0.478 29.814 30.300 -0.013 0.000 0.874 206 R HN 0.421 nan 8.270 nan 0.000 0.451 207 G N 0.454 109.258 108.800 0.007 0.000 2.421 207 G HA2 -0.156 4.462 3.960 1.096 0.000 0.217 207 G HA3 -0.156 4.462 3.960 1.096 0.000 0.217 207 G C 1.348 176.253 174.900 0.009 0.000 1.143 207 G CA 0.197 45.307 45.100 0.016 0.000 0.784 207 G HN 0.135 nan 8.290 nan 0.000 0.541 208 L N -0.351 120.866 121.223 -0.010 0.000 2.270 208 L HA 0.162 5.159 4.340 1.096 0.000 0.210 208 L C 0.531 177.398 176.870 -0.005 0.000 1.104 208 L CA 0.174 55.006 54.840 -0.014 0.000 0.804 208 L CB 0.246 42.284 42.059 -0.036 0.000 0.937 208 L HN 0.121 nan 8.230 nan 0.000 0.450 209 c N 1.006 119.615 118.600 0.014 0.000 3.335 209 c HA 0.341 5.569 4.570 1.096 0.000 0.217 209 c C -2.082 172.096 174.090 0.147 0.000 1.330 209 c CA -1.570 54.789 56.329 0.050 0.000 1.470 209 c CB -0.256 42.273 42.510 0.033 0.000 1.806 209 c HN 0.107 nan 8.230 nan 0.000 0.468 210 P HA 0.092 nan 4.420 nan 0.000 0.272 210 P C -0.125 177.129 177.300 -0.078 0.000 1.230 210 P CA 0.127 63.266 63.100 0.065 0.000 0.788 210 P CB 1.086 32.791 31.700 0.007 0.000 0.949 211 L N 2.580 123.575 121.223 -0.380 0.000 2.525 211 L HA -0.057 4.941 4.340 1.096 0.000 0.278 211 L C 1.221 177.954 176.870 -0.227 0.000 1.218 211 L CA 0.766 55.296 54.840 -0.516 0.000 0.878 211 L CB -0.851 40.779 42.059 -0.716 0.000 1.127 211 L HN 0.631 nan 8.230 nan 0.000 0.492 212 N N 0.669 119.273 118.700 -0.161 0.000 2.753 212 N HA -0.174 5.224 4.740 1.096 0.000 0.251 212 N C 0.402 175.871 175.510 -0.068 0.000 1.097 212 N CA 0.286 53.278 53.050 -0.097 0.000 0.786 212 N CB -0.824 37.606 38.487 -0.094 0.000 1.137 212 N HN 0.828 nan 8.380 nan 0.000 0.566 213 G N 0.535 109.298 108.800 -0.061 0.000 2.510 213 G HA2 0.199 4.816 3.960 1.096 0.000 0.280 213 G HA3 0.199 4.816 3.960 1.096 0.000 0.280 213 G C -0.196 174.685 174.900 -0.031 0.000 1.386 213 G CA -0.428 44.649 45.100 -0.038 0.000 1.047 213 G HN 0.304 nan 8.290 nan 0.000 0.527 214 N N 0.085 118.770 118.700 -0.025 0.000 2.406 214 N HA 0.051 5.448 4.740 1.096 0.000 0.265 214 N C 1.416 176.905 175.510 -0.036 0.000 1.203 214 N CA -0.435 52.599 53.050 -0.027 0.000 0.945 214 N CB 0.211 38.686 38.487 -0.021 0.000 1.165 214 N HN 0.327 nan 8.380 nan 0.000 0.485 215 L N 2.300 123.494 121.223 -0.047 0.000 2.362 215 L HA -0.081 4.917 4.340 1.096 0.000 0.219 215 L C 1.745 178.556 176.870 -0.098 0.000 1.134 215 L CA 0.624 55.419 54.840 -0.075 0.000 0.807 215 L CB -0.100 41.906 42.059 -0.088 0.000 0.927 215 L HN 0.536 nan 8.230 nan 0.000 0.447 216 S N -0.184 115.476 115.700 -0.066 0.000 2.593 216 S HA 0.227 5.355 4.470 1.096 0.000 0.217 216 S C 1.053 175.632 174.600 -0.036 0.000 0.966 216 S CA -0.063 58.104 58.200 -0.055 0.000 0.914 216 S CB -0.045 63.138 63.200 -0.028 0.000 0.776 216 S HN 0.359 nan 8.310 nan 0.000 0.523 217 A N 1.729 124.528 122.820 -0.036 0.000 2.531 217 A HA 0.395 5.373 4.320 1.096 0.000 0.236 217 A C 0.008 177.574 177.584 -0.030 0.000 1.062 217 A CA 0.104 52.126 52.037 -0.026 0.000 0.760 217 A CB -0.030 18.956 19.000 -0.023 0.000 0.995 217 A HN 0.466 nan 8.150 nan 0.000 0.501 218 L N 2.549 123.760 121.223 -0.020 0.000 2.307 218 L HA 0.629 5.626 4.340 1.096 0.000 0.282 218 L C -0.027 176.821 176.870 -0.036 0.000 1.051 218 L CA -0.616 54.209 54.840 -0.024 0.000 0.804 218 L CB 1.388 43.444 42.059 -0.006 0.000 1.197 218 L HN 0.518 nan 8.230 nan 0.000 0.431 219 V N 1.955 121.827 119.914 -0.070 0.000 2.823 219 V HA 0.397 5.174 4.120 1.096 0.000 0.312 219 V C -0.815 175.223 176.094 -0.093 0.000 1.072 219 V CA -0.687 61.568 62.300 -0.075 0.000 0.937 219 V CB 2.499 34.257 31.823 -0.109 0.000 1.013 219 V HN 0.668 nan 8.190 nan 0.000 0.430 220 D N 3.990 124.378 120.400 -0.020 0.000 2.389 220 D HA 0.130 5.428 4.640 1.096 0.000 0.247 220 D C 0.516 176.843 176.300 0.044 0.000 1.128 220 D CA 0.315 54.339 54.000 0.040 0.000 0.884 220 D CB 1.305 42.158 40.800 0.089 0.000 1.194 220 D HN 0.527 nan 8.370 nan 0.000 0.441 221 F N 0.551 120.545 119.950 0.073 0.000 2.186 221 F HA -0.141 5.036 4.527 1.082 0.000 0.299 221 F C 1.363 177.238 175.800 0.124 0.000 1.090 221 F CA 0.933 58.982 58.000 0.082 0.000 1.307 221 F CB 0.226 39.263 39.000 0.061 0.000 1.019 221 F HN 0.201 nan 8.300 nan 0.000 0.489 222 D N 0.173 120.755 120.400 0.302 0.000 2.441 222 D HA 0.141 5.438 4.640 1.096 0.000 0.231 222 D C 0.966 177.323 176.300 0.095 0.000 1.073 222 D CA -0.236 53.868 54.000 0.173 0.000 0.850 222 D CB 0.834 41.722 40.800 0.148 0.000 1.062 222 D HN 0.240 nan 8.370 nan 0.000 0.524 223 L N 1.975 123.216 121.223 0.031 0.000 2.362 223 L HA 0.107 5.105 4.340 1.096 0.000 0.219 223 L C 1.721 178.573 176.870 -0.030 0.000 1.134 223 L CA 0.434 55.271 54.840 -0.004 0.000 0.807 223 L CB 0.072 42.060 42.059 -0.118 0.000 0.927 223 L HN 0.135 nan 8.230 nan 0.000 0.447 224 R N 0.893 121.366 120.500 -0.045 0.000 2.052 224 R HA 0.047 5.044 4.340 1.096 0.000 0.224 224 R C 0.486 176.784 176.300 -0.002 0.000 1.149 224 R CA 1.540 57.615 56.100 -0.040 0.000 0.962 224 R CB -0.178 30.084 30.300 -0.064 0.000 0.856 224 R HN 0.544 nan 8.270 nan 0.000 0.433 225 T N -1.767 112.798 114.554 0.017 0.000 3.226 225 T HA 0.309 5.317 4.350 1.096 0.000 0.378 225 T C -2.485 172.266 174.700 0.086 0.000 1.380 225 T CA -1.870 60.256 62.100 0.044 0.000 1.396 225 T CB 1.647 70.536 68.868 0.036 0.000 1.044 225 T HN -0.159 nan 8.240 nan 0.000 0.586 226 P HA -0.154 nan 4.420 nan 0.000 0.217 226 P C 1.455 178.875 177.300 0.200 0.000 1.148 226 P CA 1.551 64.736 63.100 0.141 0.000 0.834 226 P CB 0.070 31.833 31.700 0.104 0.000 0.783 227 T N -6.041 108.627 114.554 0.190 0.000 3.043 227 T HA 0.299 5.307 4.350 1.096 0.000 0.272 227 T C 0.414 175.296 174.700 0.304 0.000 0.990 227 T CA -0.228 62.026 62.100 0.258 0.000 0.897 227 T CB -0.388 68.580 68.868 0.166 0.000 1.111 227 T HN -0.092 nan 8.240 nan 0.000 0.529 228 I N 1.849 122.541 120.570 0.204 0.000 2.359 228 I HA 0.429 5.257 4.170 1.096 0.000 0.294 228 I C -0.701 175.446 176.117 0.050 0.000 0.987 228 I CA -1.288 60.102 61.300 0.150 0.000 1.225 228 I CB 1.452 39.516 38.000 0.105 0.000 1.366 228 I HN 0.110 nan 8.210 nan 0.000 0.466 229 F N 7.606 127.469 119.950 -0.144 0.000 2.439 229 F HA 0.209 5.392 4.527 1.094 0.000 0.356 229 F C -0.078 175.726 175.800 0.006 0.000 1.161 229 F CA -0.072 57.722 58.000 -0.343 0.000 1.151 229 F CB -0.196 38.465 39.000 -0.565 0.000 1.222 229 F HN 0.559 nan 8.300 nan 0.000 0.558 230 D N 2.502 122.810 120.400 -0.155 0.000 2.752 230 D HA 0.139 5.437 4.640 1.096 0.000 0.313 230 D C -0.211 176.120 176.300 0.052 0.000 1.225 230 D CA -0.749 53.340 54.000 0.148 0.000 0.976 230 D CB 0.154 41.005 40.800 0.085 0.000 1.443 230 D HN 0.241 nan 8.370 nan 0.000 0.515 231 N N -0.352 118.397 118.700 0.082 0.000 2.370 231 N HA -0.055 5.343 4.740 1.096 0.000 0.198 231 N C 0.508 175.993 175.510 -0.041 0.000 1.156 231 N CA -0.084 52.944 53.050 -0.036 0.000 0.839 231 N CB 0.045 38.555 38.487 0.039 0.000 0.989 231 N HN 0.186 nan 8.380 nan 0.000 0.468 232 K N 0.500 120.857 120.400 -0.071 0.000 2.211 232 K HA -0.173 4.804 4.320 1.096 0.000 0.204 232 K C 1.371 177.892 176.600 -0.131 0.000 1.047 232 K CA 0.631 56.868 56.287 -0.082 0.000 0.935 232 K CB -0.781 31.680 32.500 -0.065 0.000 0.728 232 K HN 0.414 nan 8.250 nan 0.000 0.452 233 Y N 0.790 120.883 120.300 -0.344 0.000 2.151 233 Y HA -0.326 4.879 4.550 1.091 0.000 0.284 233 Y C 1.794 177.385 175.900 -0.514 0.000 1.166 233 Y CA 1.697 59.518 58.100 -0.466 0.000 1.163 233 Y CB -0.420 37.617 38.460 -0.705 0.000 0.974 233 Y HN 0.022 nan 8.280 nan 0.000 0.511 234 Y N -1.346 118.803 120.300 -0.252 0.000 2.337 234 Y HA -0.111 5.098 4.550 1.098 0.000 0.293 234 Y C 2.484 178.184 175.900 -0.335 0.000 1.123 234 Y CA 1.177 59.090 58.100 -0.311 0.000 1.201 234 Y CB -0.747 37.622 38.460 -0.152 0.000 1.011 234 Y HN -0.024 nan 8.280 nan 0.000 0.545 235 V N 0.501 120.330 119.914 -0.142 0.000 2.427 235 V HA -0.278 4.500 4.120 1.096 0.000 0.248 235 V C 1.838 177.771 176.094 -0.268 0.000 1.051 235 V CA 1.824 64.017 62.300 -0.179 0.000 1.048 235 V CB -0.530 31.215 31.823 -0.129 0.000 0.666 235 V HN 0.466 nan 8.190 nan 0.000 0.456 236 N N 0.577 119.093 118.700 -0.306 0.000 2.084 236 N HA -0.114 5.283 4.740 1.096 0.000 0.190 236 N C 1.831 177.112 175.510 -0.382 0.000 1.030 236 N CA 1.394 54.243 53.050 -0.336 0.000 0.849 236 N CB -0.517 37.768 38.487 -0.335 0.000 1.012 236 N HN 0.387 nan 8.380 nan 0.000 0.423 237 L N 1.353 122.286 121.223 -0.483 0.000 2.042 237 L HA -0.150 4.847 4.340 1.096 0.000 0.210 237 L C 2.005 178.442 176.870 -0.722 0.000 1.076 237 L CA 1.287 55.834 54.840 -0.489 0.000 0.749 237 L CB -0.547 41.230 42.059 -0.469 0.000 0.893 237 L HN 0.224 nan 8.230 nan 0.000 0.432 238 E N 0.218 119.905 120.200 -0.855 0.000 2.265 238 E HA -0.196 4.811 4.350 1.096 0.000 0.196 238 E C 1.212 177.496 176.600 -0.527 0.000 0.996 238 E CA 0.921 56.671 56.400 -1.084 0.000 0.832 238 E CB 0.010 29.345 29.700 -0.608 0.000 0.756 238 E HN 0.598 nan 8.360 nan 0.000 0.491 239 E N 0.339 120.329 120.200 -0.350 0.000 2.465 239 E HA 0.016 5.024 4.350 1.096 0.000 0.195 239 E C -0.351 176.167 176.600 -0.137 0.000 1.028 239 E CA -0.105 56.178 56.400 -0.195 0.000 0.899 239 E CB 0.589 30.178 29.700 -0.186 0.000 1.032 239 E HN 0.064 nan 8.360 nan 0.000 0.468 240 Q N -0.141 119.576 119.800 -0.138 0.000 2.494 240 Q HA -0.212 4.786 4.340 1.096 0.000 0.272 240 Q C 0.013 175.993 176.000 -0.032 0.000 1.145 240 Q CA 0.932 56.709 55.803 -0.043 0.000 0.943 240 Q CB -2.072 26.672 28.738 0.009 0.000 1.338 240 Q HN 0.370 nan 8.270 nan 0.000 0.492 241 K N -0.151 120.181 120.400 -0.114 0.000 2.514 241 K HA 0.265 5.243 4.320 1.096 0.000 0.207 241 K C 0.862 177.447 176.600 -0.026 0.000 1.035 241 K CA 0.374 56.597 56.287 -0.106 0.000 1.113 241 K CB 0.881 33.119 32.500 -0.437 0.000 0.846 241 K HN 0.261 nan 8.250 nan 0.000 0.491 242 G N 1.051 109.828 108.800 -0.038 0.000 2.398 242 G HA2 0.044 4.661 3.960 1.096 0.000 0.246 242 G HA3 0.044 4.661 3.960 1.096 0.000 0.246 242 G C 0.708 175.694 174.900 0.142 0.000 1.289 242 G CA -0.424 44.664 45.100 -0.020 0.000 0.869 242 G HN 0.129 nan 8.290 nan 0.000 0.543 243 L N 3.145 124.492 121.223 0.206 0.000 2.023 243 L HA 0.220 5.218 4.340 1.096 0.000 0.205 243 L C 1.553 178.471 176.870 0.079 0.000 1.073 243 L CA 1.272 56.198 54.840 0.144 0.000 0.745 243 L CB -0.449 41.651 42.059 0.067 0.000 0.900 243 L HN 0.654 nan 8.230 nan 0.000 0.435 244 I N -3.340 117.330 120.570 0.167 0.000 2.793 244 I HA 0.219 5.047 4.170 1.096 0.000 0.313 244 I C 1.279 177.499 176.117 0.171 0.000 0.998 244 I CA -0.589 60.809 61.300 0.165 0.000 1.140 244 I CB 0.967 39.097 38.000 0.216 0.000 1.327 244 I HN 0.286 nan 8.210 nan 0.000 0.491 245 Q N 2.351 122.261 119.800 0.183 0.000 2.077 245 Q HA -0.228 4.770 4.340 1.096 0.000 0.206 245 Q C 1.973 178.094 176.000 0.202 0.000 0.989 245 Q CA 3.279 59.201 55.803 0.198 0.000 0.853 245 Q CB -0.089 28.852 28.738 0.338 0.000 0.907 245 Q HN 0.958 nan 8.270 nan 0.000 0.418 246 S N 0.033 115.860 115.700 0.212 0.000 2.442 246 S HA -0.165 4.962 4.470 1.096 0.000 0.236 246 S C 1.216 175.940 174.600 0.205 0.000 1.007 246 S CA 1.253 59.573 58.200 0.199 0.000 0.965 246 S CB -0.203 63.099 63.200 0.169 0.000 0.773 246 S HN 0.409 nan 8.310 nan 0.000 0.504 247 D N 1.420 121.966 120.400 0.243 0.000 2.106 247 D HA -0.036 5.261 4.640 1.096 0.000 0.203 247 D C 2.146 178.522 176.300 0.127 0.000 0.977 247 D CA 1.224 55.377 54.000 0.255 0.000 0.844 247 D CB -0.614 40.367 40.800 0.303 0.000 1.002 247 D HN 0.353 nan 8.370 nan 0.000 0.461 248 Q N 0.918 120.779 119.800 0.101 0.000 2.226 248 Q HA -0.126 4.871 4.340 1.096 0.000 0.204 248 Q C 1.701 177.773 176.000 0.121 0.000 0.975 248 Q CA 1.086 56.937 55.803 0.080 0.000 0.866 248 Q CB -0.093 28.676 28.738 0.052 0.000 0.915 248 Q HN 0.203 nan 8.270 nan 0.000 0.440 249 E N -0.132 120.143 120.200 0.126 0.000 2.209 249 E HA -0.164 4.844 4.350 1.096 0.000 0.196 249 E C 1.859 178.524 176.600 0.107 0.000 0.993 249 E CA 0.853 57.325 56.400 0.120 0.000 0.819 249 E CB -0.152 29.631 29.700 0.139 0.000 0.745 249 E HN 0.460 nan 8.360 nan 0.000 0.477 250 L N -0.694 120.605 121.223 0.128 0.000 2.191 250 L HA -0.139 4.858 4.340 1.096 0.000 0.212 250 L C 2.205 179.171 176.870 0.160 0.000 1.103 250 L CA 0.933 55.849 54.840 0.128 0.000 0.769 250 L CB -0.246 41.911 42.059 0.164 0.000 0.908 250 L HN 0.062 nan 8.230 nan 0.000 0.438 251 F N -1.207 118.742 119.950 -0.001 0.000 2.653 251 F HA 0.089 5.272 4.527 1.093 0.000 0.288 251 F C 2.132 177.923 175.800 -0.015 0.000 1.121 251 F CA 0.390 58.379 58.000 -0.019 0.000 1.384 251 F CB 0.407 39.384 39.000 -0.038 0.000 1.115 251 F HN -0.181 nan 8.300 nan 0.000 0.599 252 S N -1.024 114.702 115.700 0.045 0.000 2.512 252 S HA 0.109 5.236 4.470 1.096 0.000 0.216 252 S C 0.704 175.288 174.600 -0.027 0.000 1.006 252 S CA 0.065 58.246 58.200 -0.031 0.000 0.915 252 S CB -0.064 63.175 63.200 0.065 0.000 0.824 252 S HN 0.215 nan 8.310 nan 0.000 0.497 253 S N 2.515 118.216 115.700 0.002 0.000 2.568 253 S HA 0.148 5.276 4.470 1.096 0.000 0.282 253 S C -1.890 172.701 174.600 -0.015 0.000 1.338 253 S CA -1.104 57.106 58.200 0.018 0.000 1.045 253 S CB 0.714 63.938 63.200 0.041 0.000 0.873 253 S HN -0.016 nan 8.310 nan 0.000 0.516 254 P HA -0.019 nan 4.420 nan 0.000 0.225 254 P C 0.704 177.993 177.300 -0.018 0.000 1.148 254 P CA 0.768 63.860 63.100 -0.013 0.000 0.779 254 P CB -0.004 31.698 31.700 0.003 0.000 0.780 255 N N -0.544 118.151 118.700 -0.007 0.000 2.268 255 N HA 0.085 5.483 4.740 1.096 0.000 0.204 255 N C 0.701 176.200 175.510 -0.018 0.000 1.124 255 N CA -0.064 52.981 53.050 -0.008 0.000 0.838 255 N CB 0.145 38.636 38.487 0.007 0.000 0.994 255 N HN -0.065 nan 8.380 nan 0.000 0.489 256 A N -0.155 122.644 122.820 -0.035 0.000 2.327 256 A HA 0.112 5.089 4.320 1.096 0.000 0.228 256 A C 1.657 179.198 177.584 -0.072 0.000 1.275 256 A CA 0.060 52.067 52.037 -0.050 0.000 0.875 256 A CB -0.376 18.583 19.000 -0.068 0.000 0.925 256 A HN 0.199 nan 8.150 nan 0.000 0.493 257 T N 1.347 115.864 114.554 -0.062 0.000 2.759 257 T HA -0.169 4.838 4.350 1.096 0.000 0.269 257 T C 1.666 176.331 174.700 -0.059 0.000 1.042 257 T CA 1.868 63.929 62.100 -0.065 0.000 1.140 257 T CB -0.264 68.575 68.868 -0.049 0.000 0.864 257 T HN 0.878 nan 8.240 nan 0.000 0.455 258 D N 0.894 121.266 120.400 -0.046 0.000 2.271 258 D HA -0.050 5.248 4.640 1.096 0.000 0.206 258 D C 2.069 178.337 176.300 -0.053 0.000 0.967 258 D CA 1.322 55.296 54.000 -0.043 0.000 0.867 258 D CB -0.797 39.986 40.800 -0.028 0.000 0.960 258 D HN 0.533 nan 8.370 nan 0.000 0.509 259 T N -1.301 113.225 114.554 -0.047 0.000 3.035 259 T HA 0.152 5.160 4.350 1.096 0.000 0.259 259 T C 2.340 177.015 174.700 -0.042 0.000 1.078 259 T CA -0.024 62.051 62.100 -0.042 0.000 1.132 259 T CB -0.473 68.393 68.868 -0.005 0.000 0.900 259 T HN 0.081 nan 8.240 nan 0.000 0.480 260 I N 2.683 123.222 120.570 -0.052 0.000 2.163 260 I HA -0.088 4.740 4.170 1.096 0.000 0.243 260 I C -0.234 175.869 176.117 -0.024 0.000 1.085 260 I CA 1.366 62.645 61.300 -0.035 0.000 1.347 260 I CB -1.037 36.854 38.000 -0.181 0.000 1.044 260 I HN 0.237 nan 8.210 nan 0.000 0.408 261 P HA -0.156 nan 4.420 nan 0.000 0.218 261 P C 1.914 179.095 177.300 -0.198 0.000 1.149 261 P CA 1.560 64.601 63.100 -0.098 0.000 0.817 261 P CB -0.001 31.646 31.700 -0.088 0.000 0.785 262 L N -0.875 120.178 121.223 -0.283 0.000 2.072 262 L HA -0.098 4.899 4.340 1.096 0.000 0.205 262 L C 2.787 179.165 176.870 -0.820 0.000 1.079 262 L CA 1.048 55.505 54.840 -0.639 0.000 0.752 262 L CB -1.074 40.658 42.059 -0.545 0.000 0.906 262 L HN -0.185 nan 8.230 nan 0.000 0.436 263 V N 0.021 119.733 119.914 -0.336 0.000 2.287 263 V HA -0.309 4.469 4.120 1.096 0.000 0.248 263 V C 2.643 178.655 176.094 -0.137 0.000 1.053 263 V CA 1.851 64.079 62.300 -0.118 0.000 1.027 263 V CB -0.615 31.319 31.823 0.185 0.000 0.646 263 V HN 0.408 nan 8.190 nan 0.000 0.447 264 R N 0.684 121.142 120.500 -0.070 0.000 2.081 264 R HA -0.152 4.846 4.340 1.096 0.000 0.235 264 R C 2.633 178.880 176.300 -0.088 0.000 1.131 264 R CA 1.763 57.839 56.100 -0.040 0.000 0.960 264 R CB -0.615 29.695 30.300 0.017 0.000 0.856 264 R HN 0.709 nan 8.270 nan 0.000 0.436 265 S N 0.398 115.998 115.700 -0.167 0.000 2.382 265 S HA -0.112 5.015 4.470 1.096 0.000 0.228 265 S C 1.762 176.394 174.600 0.053 0.000 1.027 265 S CA 0.959 59.103 58.200 -0.094 0.000 0.991 265 S CB -0.331 62.782 63.200 -0.145 0.000 0.823 265 S HN 0.141 nan 8.310 nan 0.000 0.469 266 F N 2.286 122.090 119.950 -0.244 0.000 2.367 266 F HA 0.430 5.614 4.527 1.094 0.000 0.298 266 F C 2.763 178.389 175.800 -0.290 0.000 1.094 266 F CA -0.457 57.311 58.000 -0.387 0.000 1.409 266 F CB -1.378 36.970 39.000 -1.087 0.000 1.064 266 F HN 0.364 nan 8.300 nan 0.000 0.528 267 A N 0.157 122.967 122.820 -0.018 0.000 1.970 267 A HA -0.096 4.882 4.320 1.096 0.000 0.216 267 A C 1.996 179.576 177.584 -0.007 0.000 1.170 267 A CA 1.233 53.279 52.037 0.014 0.000 0.645 267 A CB -0.524 18.469 19.000 -0.012 0.000 0.816 267 A HN 0.251 nan 8.150 nan 0.000 0.447 268 N N -0.391 118.306 118.700 -0.005 0.000 2.416 268 N HA 0.014 5.412 4.740 1.096 0.000 0.177 268 N C 0.150 175.658 175.510 -0.004 0.000 1.036 268 N CA 0.983 54.028 53.050 -0.008 0.000 0.901 268 N CB 0.165 38.648 38.487 -0.008 0.000 0.976 268 N HN 0.317 nan 8.380 nan 0.000 0.444 269 S N -0.928 114.781 115.700 0.015 0.000 2.736 269 S HA 0.286 5.414 4.470 1.096 0.000 0.285 269 S C 0.685 175.271 174.600 -0.022 0.000 1.163 269 S CA -0.575 57.623 58.200 -0.004 0.000 1.025 269 S CB 0.959 64.168 63.200 0.014 0.000 1.030 269 S HN 0.008 nan 8.310 nan 0.000 0.486 270 T N 3.815 118.300 114.554 -0.116 0.000 2.746 270 T HA -0.156 4.852 4.350 1.096 0.000 0.267 270 T C 1.795 176.282 174.700 -0.356 0.000 1.039 270 T CA 1.814 63.738 62.100 -0.294 0.000 1.142 270 T CB -0.285 68.309 68.868 -0.456 0.000 0.866 270 T HN 0.765 nan 8.240 nan 0.000 0.444 271 Q N 0.249 119.926 119.800 -0.206 0.000 2.096 271 Q HA -0.154 4.843 4.340 1.096 0.000 0.204 271 Q C 2.256 178.236 176.000 -0.034 0.000 0.982 271 Q CA 1.729 57.468 55.803 -0.106 0.000 0.850 271 Q CB -0.240 28.468 28.738 -0.051 0.000 0.901 271 Q HN 0.449 nan 8.270 nan 0.000 0.422 272 T N 0.842 115.399 114.554 0.006 0.000 2.708 272 T HA -0.158 4.849 4.350 1.096 0.000 0.266 272 T C 1.288 175.978 174.700 -0.015 0.000 1.037 272 T CA 1.329 63.470 62.100 0.070 0.000 1.146 272 T CB -0.457 68.516 68.868 0.174 0.000 0.865 272 T HN 0.365 nan 8.240 nan 0.000 0.435 273 F N 1.730 121.528 119.950 -0.255 0.000 2.075 273 F HA -0.021 5.163 4.527 1.095 0.000 0.297 273 F C 1.778 177.488 175.800 -0.150 0.000 1.113 273 F CA 0.718 58.371 58.000 -0.579 0.000 1.218 273 F CB -0.844 37.952 39.000 -0.339 0.000 0.984 273 F HN 0.051 nan 8.300 nan 0.000 0.472 274 F N 1.415 121.047 119.950 -0.530 0.000 2.126 274 F HA -0.231 4.953 4.527 1.095 0.000 0.299 274 F C 2.396 177.964 175.800 -0.385 0.000 1.096 274 F CA 1.429 59.115 58.000 -0.524 0.000 1.255 274 F CB -1.671 37.175 39.000 -0.256 0.000 0.997 274 F HN 0.085 nan 8.300 nan 0.000 0.479 275 N N 0.223 118.881 118.700 -0.071 0.000 2.120 275 N HA -0.132 5.266 4.740 1.096 0.000 0.188 275 N C 2.056 177.462 175.510 -0.173 0.000 1.024 275 N CA 1.517 54.498 53.050 -0.114 0.000 0.852 275 N CB -0.750 37.707 38.487 -0.049 0.000 1.003 275 N HN 0.239 nan 8.380 nan 0.000 0.424 276 A N 0.155 122.865 122.820 -0.183 0.000 1.930 276 A HA -0.085 4.893 4.320 1.096 0.000 0.217 276 A C 2.092 179.566 177.584 -0.184 0.000 1.175 276 A CA 0.748 52.695 52.037 -0.150 0.000 0.627 276 A CB -0.806 18.080 19.000 -0.190 0.000 0.815 276 A HN 0.273 nan 8.150 nan 0.000 0.443 277 F N 0.562 120.241 119.950 -0.452 0.000 2.113 277 F HA -0.123 5.059 4.527 1.093 0.000 0.297 277 F C 2.247 177.752 175.800 -0.491 0.000 1.103 277 F CA 1.827 59.571 58.000 -0.427 0.000 1.248 277 F CB -0.245 38.361 39.000 -0.658 0.000 0.999 277 F HN 0.027 nan 8.300 nan 0.000 0.475 278 V N 0.339 119.865 119.914 -0.646 0.000 2.343 278 V HA -0.304 4.474 4.120 1.096 0.000 0.247 278 V C 2.370 178.067 176.094 -0.662 0.000 1.051 278 V CA 2.245 63.908 62.300 -1.063 0.000 1.036 278 V CB -0.732 30.431 31.823 -1.100 0.000 0.654 278 V HN 0.414 nan 8.190 nan 0.000 0.451 279 E N 0.227 120.188 120.200 -0.399 0.000 2.051 279 E HA -0.231 4.776 4.350 1.096 0.000 0.192 279 E C 2.217 178.704 176.600 -0.189 0.000 0.991 279 E CA 1.476 57.740 56.400 -0.228 0.000 0.799 279 E CB -0.246 29.377 29.700 -0.129 0.000 0.748 279 E HN 0.566 nan 8.360 nan 0.000 0.449 280 A N 0.686 123.380 122.820 -0.210 0.000 1.930 280 A HA -0.137 4.841 4.320 1.096 0.000 0.217 280 A C 2.168 179.636 177.584 -0.192 0.000 1.175 280 A CA 1.220 53.174 52.037 -0.139 0.000 0.627 280 A CB -0.335 18.617 19.000 -0.080 0.000 0.815 280 A HN 0.274 nan 8.150 nan 0.000 0.443 281 M N 0.024 119.386 119.600 -0.397 0.000 2.117 281 M HA -0.134 5.003 4.480 1.096 0.000 0.262 281 M C 1.286 177.568 176.300 -0.030 0.000 1.065 281 M CA 1.501 56.633 55.300 -0.279 0.000 1.114 281 M CB -1.284 31.063 32.600 -0.422 0.000 1.361 281 M HN 0.336 nan 8.290 nan 0.000 0.408 282 D N -0.494 119.875 120.400 -0.051 0.000 2.178 282 D HA -0.079 5.219 4.640 1.096 0.000 0.202 282 D C 2.167 178.480 176.300 0.022 0.000 0.974 282 D CA 0.872 54.901 54.000 0.048 0.000 0.841 282 D CB -0.161 40.658 40.800 0.033 0.000 0.953 282 D HN 0.328 nan 8.370 nan 0.000 0.478 283 R N -0.046 120.445 120.500 -0.015 0.000 2.075 283 R HA 0.015 5.013 4.340 1.096 0.000 0.232 283 R C 2.334 178.634 176.300 -0.001 0.000 1.126 283 R CA 0.821 56.917 56.100 -0.007 0.000 0.963 283 R CB -0.228 30.069 30.300 -0.005 0.000 0.858 283 R HN 0.181 nan 8.270 nan 0.000 0.435 284 M N -0.082 119.525 119.600 0.011 0.000 2.159 284 M HA -0.059 5.079 4.480 1.096 0.000 0.263 284 M C 1.805 178.113 176.300 0.013 0.000 1.063 284 M CA 2.023 57.334 55.300 0.017 0.000 1.110 284 M CB -0.117 32.523 32.600 0.067 0.000 1.374 284 M HN 0.238 nan 8.290 nan 0.000 0.411 285 G N -0.090 108.755 108.800 0.076 0.000 2.679 285 G HA2 -0.199 4.419 3.960 1.096 0.000 0.212 285 G HA3 -0.199 4.419 3.960 1.096 0.000 0.212 285 G C 1.048 175.983 174.900 0.058 0.000 1.137 285 G CA 0.597 45.775 45.100 0.130 0.000 0.787 285 G HN 0.682 nan 8.290 nan 0.000 0.534 286 N N -0.160 118.551 118.700 0.018 0.000 2.235 286 N HA 0.171 5.569 4.740 1.096 0.000 0.209 286 N C 0.026 175.515 175.510 -0.036 0.000 1.122 286 N CA -0.374 52.671 53.050 -0.008 0.000 0.845 286 N CB 0.104 38.586 38.487 -0.008 0.000 1.004 286 N HN 0.142 nan 8.380 nan 0.000 0.499 287 I N 2.276 122.814 120.570 -0.052 0.000 2.505 287 I HA -0.065 4.762 4.170 1.096 0.000 0.287 287 I C 0.609 176.674 176.117 -0.087 0.000 1.104 287 I CA -0.003 61.242 61.300 -0.092 0.000 1.387 287 I CB 0.596 38.510 38.000 -0.143 0.000 1.404 287 I HN 0.230 nan 8.210 nan 0.000 0.528 288 T N 4.558 119.060 114.554 -0.088 0.000 3.213 288 T HA -0.125 4.883 4.350 1.096 0.000 0.427 288 T C -1.990 172.668 174.700 -0.070 0.000 0.772 288 T CA -0.695 61.355 62.100 -0.084 0.000 2.150 288 T CB -1.819 66.983 68.868 -0.110 0.000 1.655 288 T HN 0.469 nan 8.240 nan 0.000 0.584 289 P HA 0.498 nan 4.420 nan 0.000 0.277 289 P C 0.249 177.522 177.300 -0.044 0.000 1.240 289 P CA -0.912 62.160 63.100 -0.046 0.000 0.798 289 P CB 1.015 32.685 31.700 -0.050 0.000 0.979 290 L N 2.100 123.302 121.223 -0.035 0.000 2.292 290 L HA 0.445 5.442 4.340 1.096 0.000 0.284 290 L C 1.178 178.023 176.870 -0.042 0.000 1.065 290 L CA 0.000 54.825 54.840 -0.026 0.000 0.806 290 L CB 1.221 43.277 42.059 -0.006 0.000 1.175 290 L HN 0.568 nan 8.230 nan 0.000 0.431 291 T N -1.069 113.462 114.554 -0.038 0.000 2.804 291 T HA 0.766 5.773 4.350 1.096 0.000 0.290 291 T C 0.477 175.169 174.700 -0.014 0.000 1.099 291 T CA -0.055 62.013 62.100 -0.053 0.000 1.011 291 T CB 1.788 70.617 68.868 -0.066 0.000 1.291 291 T HN 0.866 nan 8.240 nan 0.000 0.523 292 G N 1.299 110.102 108.800 0.004 0.000 2.620 292 G HA2 -0.353 4.264 3.960 1.096 0.000 0.315 292 G HA3 -0.353 4.264 3.960 1.096 0.000 0.315 292 G C 0.982 175.911 174.900 0.048 0.000 1.179 292 G CA 1.882 47.006 45.100 0.041 0.000 0.971 292 G HN 2.085 nan 8.290 nan 0.000 0.544 293 T N -0.846 113.729 114.554 0.035 0.000 3.054 293 T HA 0.470 5.477 4.350 1.096 0.000 0.255 293 T C 0.823 175.541 174.700 0.028 0.000 1.035 293 T CA 0.982 63.103 62.100 0.036 0.000 0.941 293 T CB 0.275 69.162 68.868 0.031 0.000 1.026 293 T HN 0.745 nan 8.240 nan 0.000 0.533 294 Q N 1.540 121.352 119.800 0.021 0.000 2.332 294 Q HA 0.496 5.493 4.340 1.096 0.000 0.263 294 Q C 1.114 177.127 176.000 0.021 0.000 0.979 294 Q CA 0.355 56.168 55.803 0.017 0.000 0.885 294 Q CB 0.697 29.440 28.738 0.007 0.000 1.218 294 Q HN 0.580 nan 8.270 nan 0.000 0.405 295 G N 1.798 110.613 108.800 0.025 0.000 2.645 295 G HA2 -0.286 4.332 3.960 1.096 0.000 0.246 295 G HA3 -0.286 4.332 3.960 1.096 0.000 0.246 295 G C -0.704 174.217 174.900 0.034 0.000 1.322 295 G CA -0.210 44.907 45.100 0.029 0.000 0.898 295 G HN 0.641 nan 8.290 nan 0.000 0.573 296 Q N -1.470 118.353 119.800 0.038 0.000 2.683 296 Q HA 0.718 5.716 4.340 1.096 0.000 0.302 296 Q C -0.673 175.360 176.000 0.055 0.000 1.042 296 Q CA -1.159 54.671 55.803 0.045 0.000 0.773 296 Q CB 1.852 30.614 28.738 0.041 0.000 1.508 296 Q HN 0.441 nan 8.270 nan 0.000 0.459 297 I N 1.947 122.554 120.570 0.062 0.000 2.361 297 I HA 0.272 5.100 4.170 1.096 0.000 0.282 297 I C -0.090 176.058 176.117 0.052 0.000 1.075 297 I CA -0.272 61.071 61.300 0.072 0.000 1.205 297 I CB 0.440 38.494 38.000 0.090 0.000 1.406 297 I HN 0.532 nan 8.210 nan 0.000 0.481 298 R N 3.674 124.202 120.500 0.047 0.000 2.522 298 R HA 0.073 5.070 4.340 1.096 0.000 0.284 298 R C 0.556 176.875 176.300 0.032 0.000 1.032 298 R CA -0.207 55.916 56.100 0.039 0.000 1.049 298 R CB 0.851 31.176 30.300 0.041 0.000 0.956 298 R HN 0.396 nan 8.270 nan 0.000 0.422 299 L N 2.710 123.949 121.223 0.027 0.000 2.162 299 L HA 0.050 5.048 4.340 1.096 0.000 0.205 299 L C 0.769 177.650 176.870 0.018 0.000 1.086 299 L CA 1.235 56.087 54.840 0.020 0.000 0.778 299 L CB -0.440 41.629 42.059 0.017 0.000 0.928 299 L HN 0.562 nan 8.230 nan 0.000 0.446 300 N N -1.234 117.479 118.700 0.021 0.000 2.479 300 N HA 0.086 5.484 4.740 1.096 0.000 0.261 300 N C 0.575 176.103 175.510 0.030 0.000 0.979 300 N CA -0.318 52.745 53.050 0.022 0.000 0.930 300 N CB 1.319 39.815 38.487 0.016 0.000 1.172 300 N HN 0.012 nan 8.380 nan 0.000 0.499 301 c N 2.546 121.168 118.600 0.037 0.000 2.409 301 c HA -0.004 5.224 4.570 1.096 0.000 0.288 301 c C 2.105 176.223 174.090 0.047 0.000 1.395 301 c CA 0.467 56.826 56.329 0.049 0.000 1.792 301 c CB -0.917 41.632 42.510 0.065 0.000 1.847 301 c HN 0.693 nan 8.230 nan 0.000 0.534 302 R N 0.312 120.832 120.500 0.033 0.000 2.240 302 R HA 0.110 5.107 4.340 1.096 0.000 0.203 302 R C 0.496 176.812 176.300 0.026 0.000 1.011 302 R CA 0.623 56.732 56.100 0.015 0.000 1.007 302 R CB 0.085 30.381 30.300 -0.005 0.000 0.911 302 R HN 0.559 nan 8.270 nan 0.000 0.468 303 V N -3.197 116.737 119.914 0.033 0.000 3.007 303 V HA 0.467 5.245 4.120 1.096 0.000 0.311 303 V C -0.026 176.099 176.094 0.053 0.000 1.120 303 V CA -1.283 61.042 62.300 0.043 0.000 0.980 303 V CB 2.176 34.008 31.823 0.014 0.000 1.033 303 V HN -0.298 nan 8.190 nan 0.000 0.429 304 V N 3.168 123.127 119.914 0.075 0.000 2.686 304 V HA 0.254 5.031 4.120 1.096 0.000 0.295 304 V C 0.627 176.747 176.094 0.043 0.000 1.055 304 V CA -0.322 62.018 62.300 0.066 0.000 1.050 304 V CB 0.660 32.538 31.823 0.093 0.000 0.984 304 V HN 0.998 nan 8.190 nan 0.000 0.482 305 N N 2.501 121.222 118.700 0.036 0.000 2.441 305 N HA 0.200 5.598 4.740 1.096 0.000 0.251 305 N C 0.093 175.618 175.510 0.024 0.000 1.242 305 N CA 0.069 53.135 53.050 0.027 0.000 0.898 305 N CB 0.874 39.377 38.487 0.027 0.000 1.100 305 N HN 0.935 nan 8.380 nan 0.000 0.443 306 S N 0.000 115.710 115.700 0.017 0.000 2.498 306 S HA 0.000 5.128 4.470 1.096 0.000 0.327 306 S CA 0.000 58.208 58.200 0.013 0.000 1.107 306 S CB 0.000 63.204 63.200 0.006 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517