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 1h58_1_A DATA FIRST_RESID 1 DATA SEQUENCE QLTPTFYDNS cPNVSNIVRD TIVNELRSDP RIAASILRLH FHDcFVNGcD DATA SEQUENCE ASILLDNTTS FRTEKDAFGN ANSARGFPVI DRMKAAVESA cPRTVSCADL DATA SEQUENCE LTIAAQQSVT LAGGPSWRVP LGRRDSLQAF LDLANANLPA PFFTLPQLKD DATA SEQUENCE SFRNVGLNRS SDLVALSGGH TFGKNQcRFI MDRLYNFSNT GLPDPTLNTT DATA SEQUENCE YLQTLRGLcP LNGNLSALVD FDLRTPTIFD NKYYVNLEEQ KGLIQSDQEL DATA SEQUENCE FSSPNATDTI PLVRSFANST QTFFNAFVEA MDRMGNITPL TGTQGQIRLN DATA SEQUENCE CRVVNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 L N 1.032 122.228 121.223 -0.044 0.000 2.417 2 L HA 0.657 5.633 4.340 1.059 0.000 0.268 2 L C 0.645 177.500 176.870 -0.024 0.000 1.158 2 L CA -0.025 54.769 54.840 -0.076 0.000 0.819 2 L CB 1.078 43.090 42.059 -0.078 0.000 1.112 2 L HN 0.654 nan 8.230 nan 0.000 0.458 3 T N 1.506 116.054 114.554 -0.011 0.000 2.933 3 T HA 0.392 5.377 4.350 1.059 0.000 0.305 3 T C -2.279 172.448 174.700 0.046 0.000 1.092 3 T CA -1.573 60.548 62.100 0.035 0.000 1.008 3 T CB 2.052 70.960 68.868 0.065 0.000 1.102 3 T HN 0.227 nan 8.240 nan 0.000 0.469 4 P HA 0.001 nan 4.420 nan 0.000 0.222 4 P C 1.170 178.505 177.300 0.059 0.000 1.147 4 P CA 0.997 64.125 63.100 0.047 0.000 0.790 4 P CB 0.028 31.755 31.700 0.045 0.000 0.780 5 T N -5.604 108.983 114.554 0.055 0.000 3.188 5 T HA 0.082 5.067 4.350 1.059 0.000 0.250 5 T C 1.341 176.052 174.700 0.018 0.000 1.077 5 T CA -0.350 61.773 62.100 0.038 0.000 0.967 5 T CB -1.289 67.588 68.868 0.014 0.000 1.006 5 T HN -0.117 nan 8.240 nan 0.000 0.552 6 F N 2.071 121.925 119.950 -0.161 0.000 2.147 6 F HA -0.131 5.032 4.527 1.060 0.000 0.301 6 F C 0.994 176.554 175.800 -0.399 0.000 1.084 6 F CA 1.291 59.089 58.000 -0.337 0.000 1.268 6 F CB -0.185 38.485 39.000 -0.549 0.000 1.009 6 F HN 0.278 nan 8.300 nan 0.000 0.486 7 Y N -0.788 119.548 120.300 0.061 0.000 2.555 7 Y HA 0.148 5.333 4.550 1.058 0.000 0.259 7 Y C 1.521 177.396 175.900 -0.042 0.000 1.179 7 Y CA -0.532 57.554 58.100 -0.023 0.000 1.230 7 Y CB -0.672 37.825 38.460 0.062 0.000 1.146 7 Y HN -0.051 nan 8.280 nan 0.000 0.526 8 D N 0.085 120.519 120.400 0.057 0.000 2.265 8 D HA -0.156 5.119 4.640 1.059 0.000 0.208 8 D C 1.157 177.461 176.300 0.006 0.000 0.977 8 D CA 1.329 55.347 54.000 0.031 0.000 0.871 8 D CB 0.024 40.829 40.800 0.008 0.000 0.925 8 D HN 0.536 nan 8.370 nan 0.000 0.485 9 N N -0.977 117.710 118.700 -0.021 0.000 2.508 9 N HA -0.051 5.324 4.740 1.059 0.000 0.186 9 N C 1.751 177.253 175.510 -0.012 0.000 1.034 9 N CA 0.578 53.611 53.050 -0.029 0.000 0.885 9 N CB 0.365 38.816 38.487 -0.061 0.000 1.135 9 N HN 0.004 nan 8.380 nan 0.000 0.435 10 S N -0.769 114.929 115.700 -0.004 0.000 2.414 10 S HA 0.021 5.127 4.470 1.059 0.000 0.227 10 S C 1.039 175.672 174.600 0.056 0.000 1.022 10 S CA 0.162 58.380 58.200 0.030 0.000 0.958 10 S CB 0.121 63.350 63.200 0.048 0.000 0.797 10 S HN 0.343 nan 8.310 nan 0.000 0.493 11 c N 2.823 121.474 118.600 0.085 0.000 3.253 11 c HA 0.441 5.646 4.570 1.059 0.000 0.230 11 c C -1.962 172.149 174.090 0.035 0.000 1.124 11 c CA -1.242 55.102 56.329 0.025 0.000 1.143 11 c CB 0.868 43.338 42.510 -0.066 0.000 1.794 11 c HN 0.353 nan 8.230 nan 0.000 0.617 12 P HA -0.094 nan 4.420 nan 0.000 0.221 12 P C 0.730 178.032 177.300 0.004 0.000 1.145 12 P CA 1.495 64.610 63.100 0.025 0.000 0.795 12 P CB 0.131 31.838 31.700 0.012 0.000 0.775 13 N N -0.500 118.192 118.700 -0.014 0.000 2.270 13 N HA -0.005 5.371 4.740 1.059 0.000 0.198 13 N C 1.620 177.102 175.510 -0.046 0.000 1.117 13 N CA -0.037 52.997 53.050 -0.027 0.000 0.845 13 N CB -0.042 38.429 38.487 -0.026 0.000 0.980 13 N HN 0.015 nan 8.380 nan 0.000 0.486 14 V N 1.596 121.473 119.914 -0.062 0.000 2.287 14 V HA -0.287 4.469 4.120 1.059 0.000 0.248 14 V C 2.426 178.468 176.094 -0.086 0.000 1.053 14 V CA 2.713 64.952 62.300 -0.102 0.000 1.027 14 V CB -0.619 31.092 31.823 -0.185 0.000 0.646 14 V HN 0.440 nan 8.190 nan 0.000 0.447 15 S N -0.437 115.222 115.700 -0.069 0.000 2.399 15 S HA -0.256 4.849 4.470 1.059 0.000 0.231 15 S C 1.712 176.269 174.600 -0.072 0.000 1.022 15 S CA 2.059 60.212 58.200 -0.080 0.000 0.983 15 S CB -1.146 62.007 63.200 -0.078 0.000 0.803 15 S HN 0.796 nan 8.310 nan 0.000 0.480 16 N N 1.337 120.003 118.700 -0.056 0.000 2.142 16 N HA 0.116 5.491 4.740 1.059 0.000 0.186 16 N C 1.731 177.213 175.510 -0.046 0.000 1.023 16 N CA 1.478 54.500 53.050 -0.047 0.000 0.852 16 N CB -0.335 38.131 38.487 -0.035 0.000 0.998 16 N HN 0.395 nan 8.380 nan 0.000 0.424 17 I N 0.393 120.933 120.570 -0.050 0.000 2.252 17 I HA -0.207 4.598 4.170 1.059 0.000 0.245 17 I C 1.974 178.060 176.117 -0.051 0.000 1.102 17 I CA 0.760 62.031 61.300 -0.048 0.000 1.385 17 I CB -0.197 37.772 38.000 -0.052 0.000 1.064 17 I HN 0.005 nan 8.210 nan 0.000 0.414 18 V N 0.948 120.823 119.914 -0.064 0.000 2.295 18 V HA -0.292 4.463 4.120 1.059 0.000 0.246 18 V C 2.659 178.717 176.094 -0.061 0.000 1.049 18 V CA 2.047 64.306 62.300 -0.068 0.000 1.024 18 V CB -0.768 31.002 31.823 -0.088 0.000 0.648 18 V HN 0.423 nan 8.190 nan 0.000 0.447 19 R N 0.089 120.551 120.500 -0.063 0.000 2.083 19 R HA -0.213 4.763 4.340 1.059 0.000 0.237 19 R C 2.056 178.333 176.300 -0.038 0.000 1.137 19 R CA 2.252 58.319 56.100 -0.055 0.000 0.951 19 R CB -0.438 29.828 30.300 -0.057 0.000 0.851 19 R HN 0.489 nan 8.270 nan 0.000 0.434 20 D N -0.409 119.970 120.400 -0.034 0.000 2.123 20 D HA -0.129 5.146 4.640 1.059 0.000 0.196 20 D C 1.771 178.058 176.300 -0.022 0.000 0.992 20 D CA 1.843 55.828 54.000 -0.025 0.000 0.833 20 D CB -0.421 40.365 40.800 -0.023 0.000 0.954 20 D HN 0.298 nan 8.370 nan 0.000 0.455 21 T N 0.814 115.352 114.554 -0.027 0.000 2.746 21 T HA -0.077 4.909 4.350 1.059 0.000 0.267 21 T C 2.199 176.887 174.700 -0.021 0.000 1.039 21 T CA 0.663 62.750 62.100 -0.023 0.000 1.142 21 T CB -0.158 68.694 68.868 -0.027 0.000 0.866 21 T HN 0.186 nan 8.240 nan 0.000 0.444 22 I N 0.749 121.304 120.570 -0.025 0.000 2.252 22 I HA -0.116 4.689 4.170 1.059 0.000 0.245 22 I C 2.465 178.576 176.117 -0.011 0.000 1.102 22 I CA 0.740 62.027 61.300 -0.021 0.000 1.385 22 I CB -0.514 37.471 38.000 -0.026 0.000 1.064 22 I HN 0.078 nan 8.210 nan 0.000 0.414 23 V N 1.489 121.396 119.914 -0.011 0.000 2.332 23 V HA -0.287 4.468 4.120 1.059 0.000 0.248 23 V C 2.224 178.318 176.094 -0.001 0.000 1.055 23 V CA 1.961 64.259 62.300 -0.004 0.000 1.038 23 V CB -0.848 30.971 31.823 -0.006 0.000 0.651 23 V HN 0.470 nan 8.190 nan 0.000 0.450 24 N N 0.039 118.736 118.700 -0.005 0.000 2.084 24 N HA -0.186 5.190 4.740 1.059 0.000 0.190 24 N C 1.959 177.468 175.510 -0.002 0.000 1.030 24 N CA 1.561 54.609 53.050 -0.003 0.000 0.849 24 N CB -0.301 38.183 38.487 -0.005 0.000 1.012 24 N HN 0.521 nan 8.380 nan 0.000 0.423 25 E N 1.325 121.522 120.200 -0.005 0.000 2.110 25 E HA -0.009 4.976 4.350 1.059 0.000 0.193 25 E C 2.033 178.632 176.600 -0.002 0.000 0.988 25 E CA 0.576 56.972 56.400 -0.005 0.000 0.804 25 E CB -0.358 29.335 29.700 -0.011 0.000 0.745 25 E HN 0.299 nan 8.360 nan 0.000 0.458 26 L N 0.036 121.260 121.223 0.001 0.000 2.191 26 L HA -0.141 4.834 4.340 1.059 0.000 0.212 26 L C 2.473 179.350 176.870 0.011 0.000 1.103 26 L CA 1.049 55.894 54.840 0.008 0.000 0.769 26 L CB -0.244 41.826 42.059 0.018 0.000 0.908 26 L HN 0.110 nan 8.230 nan 0.000 0.438 27 R N -0.594 119.912 120.500 0.009 0.000 2.115 27 R HA -0.107 4.869 4.340 1.059 0.000 0.230 27 R C 2.339 178.644 176.300 0.009 0.000 1.111 27 R CA 1.650 57.756 56.100 0.010 0.000 0.976 27 R CB -0.161 30.143 30.300 0.008 0.000 0.870 27 R HN 0.472 nan 8.270 nan 0.000 0.445 28 S N -1.023 114.680 115.700 0.006 0.000 2.506 28 S HA 0.011 5.116 4.470 1.059 0.000 0.219 28 S C 0.221 174.823 174.600 0.004 0.000 1.031 28 S CA -0.224 57.979 58.200 0.005 0.000 0.911 28 S CB 0.580 63.782 63.200 0.004 0.000 0.812 28 S HN 0.057 nan 8.310 nan 0.000 0.497 29 D N 2.061 122.463 120.400 0.002 0.000 2.363 29 D HA 0.357 5.632 4.640 1.059 0.000 0.258 29 D C -2.242 174.057 176.300 -0.003 0.000 1.259 29 D CA -2.089 51.910 54.000 -0.003 0.000 0.921 29 D CB 1.841 42.635 40.800 -0.010 0.000 1.201 29 D HN -0.019 nan 8.370 nan 0.000 0.524 30 P HA -0.096 nan 4.420 nan 0.000 0.231 30 P C 1.079 178.379 177.300 0.000 0.000 1.158 30 P CA 0.343 63.453 63.100 0.015 0.000 0.763 30 P CB 0.389 32.105 31.700 0.027 0.000 0.805 31 R N -0.519 119.966 120.500 -0.025 0.000 2.280 31 R HA 0.078 5.053 4.340 1.059 0.000 0.195 31 R C 2.054 178.289 176.300 -0.109 0.000 0.935 31 R CA -0.114 55.945 56.100 -0.069 0.000 1.033 31 R CB -0.487 29.783 30.300 -0.050 0.000 0.964 31 R HN -0.031 nan 8.270 nan 0.000 0.489 32 I N 1.380 121.908 120.570 -0.071 0.000 2.264 32 I HA -0.228 4.577 4.170 1.059 0.000 0.248 32 I C 1.987 178.050 176.117 -0.091 0.000 1.111 32 I CA 1.513 62.767 61.300 -0.078 0.000 1.382 32 I CB -0.254 37.717 38.000 -0.047 0.000 1.060 32 I HN 0.236 nan 8.210 nan 0.000 0.418 33 A N 0.313 123.092 122.820 -0.070 0.000 1.877 33 A HA -0.129 4.826 4.320 1.059 0.000 0.216 33 A C 2.523 180.017 177.584 -0.149 0.000 1.186 33 A CA 2.005 54.031 52.037 -0.018 0.000 0.620 33 A CB -1.358 17.722 19.000 0.134 0.000 0.822 33 A HN 0.520 nan 8.150 nan 0.000 0.443 34 A N -0.516 121.984 122.820 -0.534 0.000 1.877 34 A HA -0.083 4.873 4.320 1.059 0.000 0.216 34 A C 2.449 179.835 177.584 -0.330 0.000 1.186 34 A CA 2.144 53.635 52.037 -0.910 0.000 0.620 34 A CB -0.968 17.371 19.000 -1.101 0.000 0.822 34 A HN 0.471 nan 8.150 nan 0.000 0.443 35 S N -0.082 115.480 115.700 -0.229 0.000 2.370 35 S HA -0.136 4.969 4.470 1.059 0.000 0.226 35 S C 1.799 176.319 174.600 -0.133 0.000 1.033 35 S CA 1.561 59.666 58.200 -0.158 0.000 1.011 35 S CB -0.511 62.600 63.200 -0.149 0.000 0.852 35 S HN 0.540 nan 8.310 nan 0.000 0.457 36 I N 0.920 121.429 120.570 -0.102 0.000 2.252 36 I HA -0.160 4.645 4.170 1.059 0.000 0.245 36 I C 2.318 178.448 176.117 0.022 0.000 1.102 36 I CA 0.751 62.016 61.300 -0.059 0.000 1.385 36 I CB -0.322 37.651 38.000 -0.045 0.000 1.064 36 I HN 0.243 nan 8.210 nan 0.000 0.414 37 L N 1.121 122.387 121.223 0.072 0.000 2.046 37 L HA -0.210 4.766 4.340 1.059 0.000 0.208 37 L C 2.601 179.589 176.870 0.198 0.000 1.077 37 L CA 1.827 56.783 54.840 0.194 0.000 0.747 37 L CB -0.709 41.544 42.059 0.323 0.000 0.896 37 L HN 0.091 nan 8.230 nan 0.000 0.432 38 R N -0.819 119.735 120.500 0.091 0.000 2.115 38 R HA -0.113 4.862 4.340 1.059 0.000 0.230 38 R C 2.270 178.543 176.300 -0.045 0.000 1.111 38 R CA 1.419 57.547 56.100 0.047 0.000 0.976 38 R CB -0.250 30.003 30.300 -0.078 0.000 0.870 38 R HN 0.460 nan 8.270 nan 0.000 0.445 39 L N -0.623 120.578 121.223 -0.036 0.000 2.046 39 L HA -0.212 4.763 4.340 1.059 0.000 0.208 39 L C 2.535 179.470 176.870 0.108 0.000 1.077 39 L CA 1.625 56.452 54.840 -0.021 0.000 0.747 39 L CB -0.633 41.377 42.059 -0.083 0.000 0.896 39 L HN 0.345 nan 8.230 nan 0.000 0.432 40 H N -0.132 118.976 119.070 0.064 0.000 2.353 40 H HA -0.262 4.930 4.556 1.060 0.000 0.300 40 H C 1.935 177.373 175.328 0.184 0.000 1.090 40 H CA 1.883 57.996 56.048 0.109 0.000 1.327 40 H CB -0.252 29.573 29.762 0.105 0.000 1.383 40 H HN 0.278 nan 8.280 nan 0.000 0.508 41 F N 0.820 120.753 119.950 -0.029 0.000 2.069 41 F HA -0.206 4.951 4.527 1.050 0.000 0.298 41 F C 2.114 177.937 175.800 0.038 0.000 1.113 41 F CA 2.255 60.209 58.000 -0.077 0.000 1.214 41 F CB -1.159 37.789 39.000 -0.087 0.000 0.978 41 F HN 0.365 nan 8.300 nan 0.000 0.474 42 H N -1.407 117.358 119.070 -0.508 0.000 2.521 42 H HA -0.105 5.082 4.556 1.052 0.000 0.286 42 H C 1.537 176.752 175.328 -0.189 0.000 1.034 42 H CA 0.679 56.407 56.048 -0.534 0.000 1.278 42 H CB 0.019 29.556 29.762 -0.375 0.000 1.386 42 H HN 0.368 nan 8.280 nan 0.000 0.567 43 D N 0.223 120.641 120.400 0.030 0.000 2.120 43 D HA -0.100 5.176 4.640 1.059 0.000 0.202 43 D C 2.136 178.441 176.300 0.008 0.000 0.972 43 D CA 0.713 54.742 54.000 0.048 0.000 0.837 43 D CB -0.411 40.444 40.800 0.092 0.000 0.989 43 D HN 0.215 nan 8.370 nan 0.000 0.469 44 c N -0.105 118.477 118.600 -0.030 0.000 2.422 44 c HA -0.028 5.178 4.570 1.059 0.000 0.279 44 c C 2.271 176.373 174.090 0.021 0.000 1.305 44 c CA 0.093 56.407 56.329 -0.025 0.000 1.757 44 c CB -1.541 40.923 42.510 -0.076 0.000 1.962 44 c HN 0.267 nan 8.230 nan 0.000 0.499 45 F N 0.503 120.344 119.950 -0.182 0.000 2.802 45 F HA 0.148 5.313 4.527 1.063 0.000 0.300 45 F C 0.731 176.416 175.800 -0.191 0.000 1.168 45 F CA 0.666 58.546 58.000 -0.200 0.000 1.433 45 F CB 0.008 38.840 39.000 -0.281 0.000 1.115 45 F HN -0.047 nan 8.300 nan 0.000 0.582 46 V N 0.317 120.205 119.914 -0.044 0.000 2.385 46 V HA 0.225 4.981 4.120 1.059 0.000 0.277 46 V C 0.164 176.143 176.094 -0.191 0.000 1.012 46 V CA -1.004 61.235 62.300 -0.100 0.000 0.832 46 V CB 0.913 32.719 31.823 -0.029 0.000 1.028 46 V HN 0.286 nan 8.190 nan 0.000 0.436 47 N N 3.454 121.962 118.700 -0.319 0.000 2.741 47 N HA -0.152 5.223 4.740 1.059 0.000 0.251 47 N C 0.369 175.740 175.510 -0.231 0.000 1.112 47 N CA 1.953 54.749 53.050 -0.422 0.000 0.750 47 N CB -0.759 37.198 38.487 -0.882 0.000 1.119 47 N HN 1.833 nan 8.380 nan 0.000 0.561 48 G N -1.944 106.755 108.800 -0.168 0.000 2.756 48 G HA2 -0.233 4.363 3.960 1.059 0.000 0.678 48 G HA3 -0.233 4.363 3.960 1.059 0.000 0.678 48 G C 0.027 174.895 174.900 -0.054 0.000 1.349 48 G CA -0.407 44.626 45.100 -0.111 0.000 0.847 48 G HN 0.867 nan 8.290 nan 0.000 0.548 49 c N 1.362 119.945 118.600 -0.029 0.000 2.423 49 c HA 0.478 5.684 4.570 1.059 0.000 0.378 49 c C 0.922 175.036 174.090 0.041 0.000 1.068 49 c CA 0.156 56.498 56.329 0.021 0.000 1.371 49 c CB -1.280 41.269 42.510 0.065 0.000 1.856 49 c HN 0.788 nan 8.230 nan 0.000 0.523 50 D N 0.572 121.001 120.400 0.048 0.000 2.563 50 D HA 0.260 5.535 4.640 1.059 0.000 0.237 50 D C 1.089 177.434 176.300 0.076 0.000 1.282 50 D CA 0.246 54.279 54.000 0.056 0.000 0.816 50 D CB -0.232 40.601 40.800 0.056 0.000 1.066 50 D HN 0.592 nan 8.370 nan 0.000 0.501 51 A N 0.719 123.593 122.820 0.090 0.000 2.816 51 A HA -0.295 4.660 4.320 1.059 0.000 0.270 51 A C 1.893 179.532 177.584 0.091 0.000 1.413 51 A CA 1.456 53.552 52.037 0.098 0.000 0.866 51 A CB -2.592 16.458 19.000 0.084 0.000 1.032 51 A HN 0.780 nan 8.150 nan 0.000 0.642 52 S N -0.586 115.175 115.700 0.101 0.000 2.399 52 S HA -0.089 5.017 4.470 1.059 0.000 0.231 52 S C 1.729 176.371 174.600 0.070 0.000 1.022 52 S CA 1.241 59.493 58.200 0.088 0.000 0.983 52 S CB -0.517 62.823 63.200 0.232 0.000 0.803 52 S HN 1.269 nan 8.310 nan 0.000 0.480 53 I N 0.834 121.470 120.570 0.110 0.000 2.614 53 I HA -0.016 4.789 4.170 1.059 0.000 0.258 53 I C 1.679 177.873 176.117 0.127 0.000 1.189 53 I CA 0.982 62.360 61.300 0.130 0.000 1.462 53 I CB -0.058 38.055 38.000 0.188 0.000 1.092 53 I HN 0.317 nan 8.210 nan 0.000 0.442 54 L N 0.547 121.846 121.223 0.127 0.000 2.418 54 L HA 0.045 5.021 4.340 1.059 0.000 0.218 54 L C 0.790 177.654 176.870 -0.009 0.000 1.125 54 L CA 0.010 54.911 54.840 0.101 0.000 0.835 54 L CB -0.327 41.819 42.059 0.145 0.000 0.953 54 L HN 0.132 nan 8.230 nan 0.000 0.454 55 L N 0.568 121.796 121.223 0.009 0.000 2.416 55 L HA 0.072 5.048 4.340 1.059 0.000 0.272 55 L C 0.119 176.991 176.870 0.003 0.000 1.161 55 L CA -0.046 54.814 54.840 0.033 0.000 0.845 55 L CB 0.343 42.458 42.059 0.093 0.000 1.119 55 L HN 0.043 nan 8.230 nan 0.000 0.464 56 D N 1.415 121.810 120.400 -0.009 0.000 2.423 56 D HA 0.133 5.409 4.640 1.059 0.000 0.255 56 D C 0.109 176.389 176.300 -0.032 0.000 1.174 56 D CA -0.446 53.519 54.000 -0.058 0.000 1.008 56 D CB 0.605 41.355 40.800 -0.084 0.000 1.101 56 D HN 0.366 nan 8.370 nan 0.000 0.516 57 N N -0.047 118.605 118.700 -0.079 0.000 2.407 57 N HA 0.043 5.418 4.740 1.059 0.000 0.250 57 N C -0.154 175.206 175.510 -0.251 0.000 1.236 57 N CA 0.569 53.542 53.050 -0.129 0.000 0.879 57 N CB 0.445 38.869 38.487 -0.105 0.000 1.088 57 N HN 0.402 nan 8.380 nan 0.000 0.450 58 T N -3.008 111.287 114.554 -0.431 0.000 2.883 58 T HA 0.293 5.278 4.350 1.059 0.000 0.296 58 T C 1.161 175.634 174.700 -0.378 0.000 1.117 58 T CA -0.547 61.255 62.100 -0.496 0.000 1.006 58 T CB 0.967 69.308 68.868 -0.879 0.000 1.191 58 T HN 0.421 nan 8.240 nan 0.000 0.508 59 T N -1.164 113.227 114.554 -0.271 0.000 3.072 59 T HA -0.012 4.973 4.350 1.059 0.000 0.266 59 T C 1.838 176.440 174.700 -0.164 0.000 1.127 59 T CA 1.196 63.191 62.100 -0.176 0.000 1.107 59 T CB -0.633 68.163 68.868 -0.120 0.000 0.910 59 T HN 0.801 nan 8.240 nan 0.000 0.513 60 S N 0.621 116.176 115.700 -0.242 0.000 2.492 60 S HA 0.362 5.468 4.470 1.059 0.000 0.218 60 S C 0.211 174.795 174.600 -0.027 0.000 1.016 60 S CA -0.830 57.295 58.200 -0.125 0.000 0.916 60 S CB -0.449 62.704 63.200 -0.078 0.000 0.791 60 S HN 0.709 nan 8.310 nan 0.000 0.513 61 F N 0.084 119.989 119.950 -0.075 0.000 2.608 61 F HA 0.798 5.959 4.527 1.057 0.000 0.309 61 F C -0.732 175.013 175.800 -0.092 0.000 1.103 61 F CA -1.614 56.329 58.000 -0.094 0.000 0.954 61 F CB 0.853 39.766 39.000 -0.146 0.000 1.267 61 F HN -0.309 nan 8.300 nan 0.000 0.444 62 R N 1.170 121.787 120.500 0.194 0.000 2.531 62 R HA 0.368 5.343 4.340 1.059 0.000 0.273 62 R C 0.023 176.419 176.300 0.160 0.000 1.070 62 R CA -0.544 55.616 56.100 0.100 0.000 1.112 62 R CB 1.247 31.568 30.300 0.036 0.000 1.049 62 R HN 0.939 nan 8.270 nan 0.000 0.508 63 T N 0.087 114.685 114.554 0.074 0.000 2.913 63 T HA 0.054 5.039 4.350 1.059 0.000 0.297 63 T C 1.013 175.717 174.700 0.006 0.000 1.029 63 T CA -0.218 61.911 62.100 0.049 0.000 1.104 63 T CB 0.496 69.351 68.868 -0.021 0.000 0.964 63 T HN 0.483 nan 8.240 nan 0.000 0.532 64 E N 1.851 122.054 120.200 0.005 0.000 2.418 64 E HA -0.037 4.948 4.350 1.059 0.000 0.197 64 E C 1.823 178.427 176.600 0.008 0.000 1.026 64 E CA 0.552 56.959 56.400 0.012 0.000 0.862 64 E CB 0.159 29.885 29.700 0.042 0.000 0.799 64 E HN 0.633 nan 8.360 nan 0.000 0.518 65 K N 0.661 121.048 120.400 -0.021 0.000 2.360 65 K HA -0.101 4.855 4.320 1.059 0.000 0.201 65 K C 0.669 177.265 176.600 -0.007 0.000 1.046 65 K CA 0.733 57.011 56.287 -0.013 0.000 0.945 65 K CB 0.189 32.605 32.500 -0.140 0.000 0.750 65 K HN 0.048 nan 8.250 nan 0.000 0.464 66 D N 0.416 120.790 120.400 -0.044 0.000 2.368 66 D HA 0.095 5.370 4.640 1.059 0.000 0.218 66 D C 0.006 176.202 176.300 -0.172 0.000 1.112 66 D CA 0.080 54.029 54.000 -0.084 0.000 0.834 66 D CB 0.351 41.098 40.800 -0.089 0.000 0.953 66 D HN 0.121 nan 8.370 nan 0.000 0.505 67 A N -0.203 122.541 122.820 -0.125 0.000 2.366 67 A HA 0.227 5.182 4.320 1.059 0.000 0.249 67 A C 0.800 178.289 177.584 -0.158 0.000 1.084 67 A CA -0.333 51.594 52.037 -0.183 0.000 0.794 67 A CB 0.148 19.115 19.000 -0.054 0.000 1.034 67 A HN -0.014 nan 8.150 nan 0.000 0.491 68 F N 1.339 121.333 119.950 0.073 0.000 2.202 68 F HA -0.065 5.122 4.527 1.100 0.000 0.301 68 F C 2.409 178.268 175.800 0.098 0.000 1.082 68 F CA 1.956 60.019 58.000 0.104 0.000 1.313 68 F CB -0.569 38.504 39.000 0.121 0.000 1.024 68 F HN 0.622 nan 8.300 nan 0.000 0.495 69 G N -1.206 107.702 108.800 0.180 0.000 2.813 69 G HA2 -0.099 4.496 3.960 1.059 0.000 0.209 69 G HA3 -0.099 4.496 3.960 1.059 0.000 0.209 69 G C 1.438 176.456 174.900 0.197 0.000 1.150 69 G CA 0.382 45.541 45.100 0.099 0.000 0.785 69 G HN 0.248 nan 8.290 nan 0.000 0.535 70 N N 0.266 119.065 118.700 0.166 0.000 2.503 70 N HA 0.136 5.512 4.740 1.059 0.000 0.210 70 N C 1.157 176.775 175.510 0.181 0.000 1.077 70 N CA 0.257 53.433 53.050 0.209 0.000 0.855 70 N CB 0.190 38.792 38.487 0.193 0.000 1.323 70 N HN 0.175 nan 8.380 nan 0.000 0.452 71 A N 1.822 124.719 122.820 0.129 0.000 2.548 71 A HA 0.089 5.044 4.320 1.059 0.000 0.247 71 A C 0.788 178.462 177.584 0.150 0.000 1.067 71 A CA 0.236 52.339 52.037 0.110 0.000 0.757 71 A CB -0.493 18.540 19.000 0.054 0.000 0.996 71 A HN 0.476 nan 8.150 nan 0.000 0.504 72 N N 0.463 119.242 118.700 0.131 0.000 2.725 72 N HA -0.188 5.187 4.740 1.059 0.000 0.249 72 N C 0.372 175.976 175.510 0.156 0.000 1.103 72 N CA 1.728 54.852 53.050 0.125 0.000 0.707 72 N CB -1.062 37.488 38.487 0.104 0.000 1.043 72 N HN 0.764 nan 8.380 nan 0.000 0.553 73 S N -2.245 113.557 115.700 0.170 0.000 3.916 73 S HA 0.534 5.640 4.470 1.059 0.000 0.231 73 S C 0.060 174.729 174.600 0.115 0.000 1.161 73 S CA 0.465 58.769 58.200 0.173 0.000 0.938 73 S CB -0.400 62.940 63.200 0.233 0.000 1.170 73 S HN 0.671 nan 8.310 nan 0.000 0.508 74 A N 3.276 126.176 122.820 0.133 0.000 2.511 74 A HA 0.569 5.524 4.320 1.059 0.000 0.242 74 A C 0.322 177.914 177.584 0.012 0.000 1.069 74 A CA 0.095 52.170 52.037 0.063 0.000 0.763 74 A CB -0.169 18.959 19.000 0.214 0.000 1.001 74 A HN 0.725 nan 8.150 nan 0.000 0.498 75 R N 0.558 120.919 120.500 -0.232 0.000 2.766 75 R HA 0.715 5.690 4.340 1.059 0.000 0.270 75 R C 0.391 176.416 176.300 -0.458 0.000 1.035 75 R CA -0.401 55.546 56.100 -0.254 0.000 0.911 75 R CB 0.592 30.846 30.300 -0.076 0.000 1.243 75 R HN 2.007 nan 8.270 nan 0.000 0.460 76 G N -0.223 108.399 108.800 -0.297 0.000 2.176 76 G HA2 -0.254 4.341 3.960 1.059 0.000 0.232 76 G HA3 -0.254 4.341 3.960 1.059 0.000 0.232 76 G C 0.187 174.961 174.900 -0.210 0.000 0.986 76 G CA 0.208 45.166 45.100 -0.237 0.000 0.643 76 G HN 0.446 nan 8.290 nan 0.000 0.522 77 F N 1.407 121.364 119.950 0.013 0.000 2.120 77 F HA 0.038 5.196 4.527 1.053 0.000 0.300 77 F C 0.638 176.444 175.800 0.009 0.000 1.095 77 F CA 2.008 60.017 58.000 0.014 0.000 1.249 77 F CB -1.504 37.507 39.000 0.018 0.000 0.995 77 F HN 0.248 nan 8.300 nan 0.000 0.480 78 P HA -0.098 nan 4.420 nan 0.000 0.220 78 P C 1.859 179.191 177.300 0.054 0.000 1.148 78 P CA 1.113 64.271 63.100 0.096 0.000 0.803 78 P CB 0.021 31.765 31.700 0.074 0.000 0.782 79 V N -0.307 119.624 119.914 0.029 0.000 2.453 79 V HA -0.177 4.578 4.120 1.059 0.000 0.247 79 V C 2.238 178.336 176.094 0.007 0.000 1.048 79 V CA 1.360 63.662 62.300 0.004 0.000 1.049 79 V CB -0.972 30.838 31.823 -0.021 0.000 0.672 79 V HN 0.052 nan 8.190 nan 0.000 0.457 80 I N 0.221 120.804 120.570 0.021 0.000 2.315 80 I HA -0.158 4.647 4.170 1.059 0.000 0.248 80 I C 2.273 178.414 176.117 0.039 0.000 1.117 80 I CA 1.428 62.746 61.300 0.030 0.000 1.404 80 I CB -1.229 36.810 38.000 0.065 0.000 1.071 80 I HN 0.338 nan 8.210 nan 0.000 0.419 81 D N 0.544 120.978 120.400 0.057 0.000 2.117 81 D HA -0.200 5.075 4.640 1.059 0.000 0.197 81 D C 2.271 178.585 176.300 0.022 0.000 0.987 81 D CA 1.012 55.039 54.000 0.044 0.000 0.829 81 D CB -0.192 40.639 40.800 0.051 0.000 0.961 81 D HN 0.290 nan 8.370 nan 0.000 0.460 82 R N 0.597 121.108 120.500 0.018 0.000 2.073 82 R HA -0.129 4.847 4.340 1.059 0.000 0.234 82 R C 2.562 178.859 176.300 -0.005 0.000 1.134 82 R CA 1.631 57.734 56.100 0.006 0.000 0.952 82 R CB -0.162 30.140 30.300 0.004 0.000 0.850 82 R HN 0.243 nan 8.270 nan 0.000 0.433 83 M N -0.361 119.233 119.600 -0.009 0.000 2.229 83 M HA -0.026 5.089 4.480 1.059 0.000 0.264 83 M C 2.015 178.300 176.300 -0.026 0.000 1.063 83 M CA 1.673 56.959 55.300 -0.022 0.000 1.114 83 M CB -0.273 32.308 32.600 -0.031 0.000 1.387 83 M HN -0.147 nan 8.290 nan 0.000 0.420 84 K N 1.600 121.992 120.400 -0.014 0.000 2.057 84 K HA 0.014 4.969 4.320 1.059 0.000 0.207 84 K C 2.048 178.638 176.600 -0.016 0.000 1.049 84 K CA 2.082 58.360 56.287 -0.016 0.000 0.931 84 K CB -0.742 31.759 32.500 0.003 0.000 0.714 84 K HN 0.427 nan 8.250 nan 0.000 0.440 85 A N 0.537 123.352 122.820 -0.008 0.000 1.902 85 A HA -0.042 4.914 4.320 1.059 0.000 0.217 85 A C 2.389 179.964 177.584 -0.015 0.000 1.181 85 A CA 2.072 54.104 52.037 -0.008 0.000 0.623 85 A CB -1.080 17.918 19.000 -0.002 0.000 0.818 85 A HN 0.455 nan 8.150 nan 0.000 0.443 86 A N -0.652 122.157 122.820 -0.019 0.000 1.898 86 A HA 0.017 4.972 4.320 1.059 0.000 0.216 86 A C 2.216 179.781 177.584 -0.032 0.000 1.181 86 A CA 1.744 53.767 52.037 -0.023 0.000 0.620 86 A CB -0.890 18.095 19.000 -0.025 0.000 0.819 86 A HN 0.389 nan 8.150 nan 0.000 0.442 87 V N 0.238 120.126 119.914 -0.043 0.000 2.427 87 V HA -0.183 4.572 4.120 1.059 0.000 0.248 87 V C 2.520 178.584 176.094 -0.051 0.000 1.051 87 V CA 1.980 64.243 62.300 -0.061 0.000 1.048 87 V CB -0.673 31.096 31.823 -0.089 0.000 0.666 87 V HN 0.490 nan 8.190 nan 0.000 0.456 88 E N -0.137 120.042 120.200 -0.036 0.000 2.153 88 E HA -0.176 4.809 4.350 1.059 0.000 0.194 88 E C 2.491 179.079 176.600 -0.019 0.000 0.988 88 E CA 1.516 57.901 56.400 -0.024 0.000 0.811 88 E CB -0.365 29.328 29.700 -0.013 0.000 0.746 88 E HN 0.544 nan 8.360 nan 0.000 0.466 89 S N 0.017 115.706 115.700 -0.019 0.000 2.383 89 S HA -0.062 5.043 4.470 1.059 0.000 0.227 89 S C 1.961 176.551 174.600 -0.018 0.000 1.026 89 S CA 1.135 59.326 58.200 -0.015 0.000 0.981 89 S CB 0.049 63.241 63.200 -0.014 0.000 0.818 89 S HN 0.299 nan 8.310 nan 0.000 0.472 90 A N 0.243 123.049 122.820 -0.024 0.000 1.898 90 A HA 0.102 5.057 4.320 1.059 0.000 0.214 90 A C 1.417 178.986 177.584 -0.025 0.000 1.183 90 A CA 1.013 53.035 52.037 -0.026 0.000 0.622 90 A CB -0.625 18.355 19.000 -0.034 0.000 0.824 90 A HN 1.014 nan 8.150 nan 0.000 0.444 91 c N -2.991 115.591 118.600 -0.031 0.000 3.287 91 c HA 0.594 5.799 4.570 1.059 0.000 0.260 91 c C -3.219 170.860 174.090 -0.018 0.000 1.133 91 c CA -2.860 53.455 56.329 -0.024 0.000 1.402 91 c CB -0.029 42.461 42.510 -0.034 0.000 1.832 91 c HN 0.160 nan 8.230 nan 0.000 0.509 92 P HA 0.096 nan 4.420 nan 0.000 0.263 92 P C 0.391 177.698 177.300 0.011 0.000 1.175 92 P CA 1.009 64.109 63.100 -0.001 0.000 0.761 92 P CB 0.263 31.964 31.700 0.002 0.000 0.794 93 R N 0.528 121.037 120.500 0.015 0.000 3.405 93 R HA -0.190 4.785 4.340 1.059 0.000 0.258 93 R C 0.431 176.764 176.300 0.055 0.000 1.030 93 R CA 0.972 57.091 56.100 0.032 0.000 0.691 93 R CB -2.688 27.631 30.300 0.032 0.000 1.093 93 R HN 0.532 nan 8.270 nan 0.000 0.448 94 T N -1.521 113.064 114.554 0.051 0.000 3.138 94 T HA 0.130 5.116 4.350 1.059 0.000 0.245 94 T C 0.685 175.485 174.700 0.166 0.000 0.982 94 T CA 0.404 62.568 62.100 0.108 0.000 1.134 94 T CB 0.630 69.538 68.868 0.068 0.000 1.032 94 T HN 0.045 nan 8.240 nan 0.000 0.442 95 V N 4.247 124.138 119.914 -0.038 0.000 2.406 95 V HA 0.447 5.202 4.120 1.059 0.000 0.272 95 V C 0.475 176.574 176.094 0.009 0.000 1.043 95 V CA -1.080 61.121 62.300 -0.165 0.000 0.915 95 V CB 0.974 32.519 31.823 -0.463 0.000 0.988 95 V HN 0.574 nan 8.190 nan 0.000 0.466 96 S N 3.333 119.109 115.700 0.126 0.000 2.593 96 S HA 0.063 5.169 4.470 1.059 0.000 0.269 96 S C 1.186 175.815 174.600 0.049 0.000 1.334 96 S CA -0.441 57.814 58.200 0.092 0.000 1.015 96 S CB 0.864 64.128 63.200 0.106 0.000 0.912 96 S HN 0.728 nan 8.310 nan 0.000 0.541 97 C N 1.406 120.734 119.300 0.047 0.000 2.435 97 C HA 0.069 5.165 4.460 1.059 0.000 0.279 97 C C 3.102 178.126 174.990 0.056 0.000 1.321 97 C CA 0.781 59.826 59.018 0.044 0.000 1.752 97 C CB -2.087 25.686 27.740 0.055 0.000 1.959 97 C HN 1.008 nan 8.230 nan 0.000 0.500 98 A N 0.917 123.776 122.820 0.065 0.000 1.877 98 A HA -0.211 4.744 4.320 1.059 0.000 0.216 98 A C 1.820 179.447 177.584 0.072 0.000 1.186 98 A CA 2.208 54.291 52.037 0.078 0.000 0.620 98 A CB -0.574 18.464 19.000 0.063 0.000 0.822 98 A HN 0.499 nan 8.150 nan 0.000 0.443 99 D N -0.653 119.785 120.400 0.063 0.000 2.117 99 D HA -0.090 5.185 4.640 1.059 0.000 0.198 99 D C 1.865 178.172 176.300 0.011 0.000 0.982 99 D CA 1.049 55.089 54.000 0.067 0.000 0.828 99 D CB -0.388 40.529 40.800 0.195 0.000 0.967 99 D HN 0.303 nan 8.370 nan 0.000 0.464 100 L N 0.540 121.759 121.223 -0.007 0.000 2.012 100 L HA -0.154 4.821 4.340 1.059 0.000 0.210 100 L C 2.071 178.909 176.870 -0.054 0.000 1.073 100 L CA 1.347 56.158 54.840 -0.048 0.000 0.748 100 L CB -0.547 41.489 42.059 -0.039 0.000 0.891 100 L HN 0.036 nan 8.230 nan 0.000 0.431 101 L N -1.302 119.910 121.223 -0.017 0.000 2.141 101 L HA -0.129 4.847 4.340 1.059 0.000 0.209 101 L C 2.260 179.033 176.870 -0.162 0.000 1.094 101 L CA 2.180 57.009 54.840 -0.018 0.000 0.763 101 L CB -0.934 41.178 42.059 0.090 0.000 0.908 101 L HN 0.325 nan 8.230 nan 0.000 0.437 102 T N -0.248 114.175 114.554 -0.219 0.000 2.737 102 T HA -0.106 4.880 4.350 1.059 0.000 0.265 102 T C 1.975 176.439 174.700 -0.394 0.000 1.038 102 T CA 1.900 63.680 62.100 -0.533 0.000 1.144 102 T CB -0.248 68.489 68.868 -0.218 0.000 0.866 102 T HN 0.302 nan 8.240 nan 0.000 0.434 103 I N 1.463 121.892 120.570 -0.235 0.000 2.226 103 I HA -0.163 4.642 4.170 1.059 0.000 0.245 103 I C 2.947 178.927 176.117 -0.227 0.000 1.100 103 I CA 1.030 62.192 61.300 -0.229 0.000 1.374 103 I CB -0.511 37.400 38.000 -0.150 0.000 1.057 103 I HN 0.189 nan 8.210 nan 0.000 0.413 104 A N 0.873 123.588 122.820 -0.175 0.000 1.908 104 A HA -0.183 4.772 4.320 1.059 0.000 0.218 104 A C 2.554 180.057 177.584 -0.134 0.000 1.181 104 A CA 1.948 53.906 52.037 -0.132 0.000 0.627 104 A CB -0.779 18.168 19.000 -0.088 0.000 0.818 104 A HN 0.440 nan 8.150 nan 0.000 0.445 105 A N -1.033 121.682 122.820 -0.176 0.000 1.873 105 A HA -0.205 4.750 4.320 1.059 0.000 0.215 105 A C 2.229 179.739 177.584 -0.123 0.000 1.186 105 A CA 1.791 53.766 52.037 -0.103 0.000 0.616 105 A CB -0.549 18.364 19.000 -0.144 0.000 0.823 105 A HN 0.561 nan 8.150 nan 0.000 0.442 106 Q N -0.672 118.950 119.800 -0.297 0.000 2.050 106 Q HA -0.221 4.754 4.340 1.059 0.000 0.202 106 Q C 2.039 177.795 176.000 -0.407 0.000 0.980 106 Q CA 1.841 57.315 55.803 -0.548 0.000 0.840 106 Q CB -0.336 27.792 28.738 -1.017 0.000 0.898 106 Q HN 0.650 nan 8.270 nan 0.000 0.424 107 Q N 0.004 119.624 119.800 -0.300 0.000 2.170 107 Q HA -0.061 4.915 4.340 1.059 0.000 0.203 107 Q C 2.215 178.143 176.000 -0.120 0.000 0.976 107 Q CA 1.342 57.025 55.803 -0.200 0.000 0.858 107 Q CB -0.208 28.437 28.738 -0.156 0.000 0.907 107 Q HN 0.303 nan 8.270 nan 0.000 0.433 108 S N 0.324 115.977 115.700 -0.079 0.000 2.368 108 S HA -0.090 5.015 4.470 1.059 0.000 0.225 108 S C 2.188 176.807 174.600 0.031 0.000 1.030 108 S CA 1.048 59.255 58.200 0.012 0.000 0.999 108 S CB -0.172 63.063 63.200 0.058 0.000 0.844 108 S HN 0.141 nan 8.310 nan 0.000 0.459 109 V N 1.750 121.621 119.914 -0.072 0.000 2.343 109 V HA -0.181 4.575 4.120 1.059 0.000 0.247 109 V C 2.508 178.400 176.094 -0.338 0.000 1.051 109 V CA 2.107 64.199 62.300 -0.346 0.000 1.036 109 V CB -1.284 30.266 31.823 -0.454 0.000 0.654 109 V HN 0.513 nan 8.190 nan 0.000 0.451 110 T N 0.334 114.765 114.554 -0.205 0.000 2.708 110 T HA -0.109 4.876 4.350 1.059 0.000 0.266 110 T C 1.889 176.546 174.700 -0.072 0.000 1.037 110 T CA 1.399 63.414 62.100 -0.141 0.000 1.146 110 T CB -0.302 68.493 68.868 -0.120 0.000 0.865 110 T HN 0.289 nan 8.240 nan 0.000 0.435 111 L N 0.730 121.926 121.223 -0.044 0.000 2.191 111 L HA -0.029 4.946 4.340 1.059 0.000 0.212 111 L C 2.670 179.568 176.870 0.046 0.000 1.103 111 L CA 0.878 55.721 54.840 0.004 0.000 0.769 111 L CB -0.478 41.587 42.059 0.010 0.000 0.908 111 L HN 0.239 nan 8.230 nan 0.000 0.438 112 A N -0.741 122.119 122.820 0.065 0.000 2.238 112 A HA 0.315 5.270 4.320 1.059 0.000 0.208 112 A C 1.660 179.307 177.584 0.106 0.000 1.177 112 A CA 0.758 52.877 52.037 0.137 0.000 0.804 112 A CB -0.306 18.847 19.000 0.254 0.000 0.823 112 A HN 0.518 nan 8.150 nan 0.000 0.482 113 G N -2.279 106.556 108.800 0.058 0.000 2.179 113 G HA2 -0.014 4.582 3.960 1.059 0.000 0.220 113 G HA3 -0.014 4.582 3.960 1.059 0.000 0.220 113 G C 0.730 175.694 174.900 0.107 0.000 0.990 113 G CA 0.171 45.331 45.100 0.101 0.000 0.646 113 G HN 1.256 nan 8.290 nan 0.000 0.517 114 G N 0.235 108.967 108.800 -0.113 0.000 2.535 114 G HA2 0.701 5.296 3.960 1.059 0.000 0.282 114 G HA3 0.701 5.296 3.960 1.059 0.000 0.282 114 G C -1.631 172.944 174.900 -0.541 0.000 1.350 114 G CA -0.403 44.381 45.100 -0.526 0.000 1.039 114 G HN 0.287 nan 8.290 nan 0.000 0.509 115 P HA 0.186 nan 4.420 nan 0.000 0.272 115 P C -0.586 176.750 177.300 0.060 0.000 1.230 115 P CA -0.019 62.891 63.100 -0.317 0.000 0.788 115 P CB 1.456 32.897 31.700 -0.432 0.000 0.949 116 S N 1.639 117.436 115.700 0.162 0.000 2.473 116 S HA 0.747 5.853 4.470 1.059 0.000 0.307 116 S C -1.404 173.397 174.600 0.335 0.000 1.094 116 S CA -0.596 57.715 58.200 0.185 0.000 1.070 116 S CB 0.037 63.272 63.200 0.058 0.000 1.019 116 S HN 0.623 nan 8.310 nan 0.000 0.480 117 W N 3.459 124.709 121.300 -0.082 0.000 3.066 117 W HA 0.611 5.905 4.660 1.057 0.000 0.330 117 W C -1.768 174.721 176.519 -0.051 0.000 1.253 117 W CA -1.103 56.206 57.345 -0.060 0.000 1.187 117 W CB 0.618 30.038 29.460 -0.067 0.000 1.434 117 W HN 0.479 nan 8.180 nan 0.000 0.572 118 R N 2.703 123.191 120.500 -0.019 0.000 2.207 118 R HA 0.444 5.419 4.340 1.059 0.000 0.334 118 R C 0.099 176.346 176.300 -0.089 0.000 1.013 118 R CA -0.798 55.222 56.100 -0.133 0.000 0.858 118 R CB 1.411 31.702 30.300 -0.016 0.000 1.094 118 R HN 0.533 nan 8.270 nan 0.000 0.457 119 V N 1.517 121.278 119.914 -0.256 0.000 2.775 119 V HA 0.330 5.085 4.120 1.059 0.000 0.299 119 V C -2.235 173.864 176.094 0.007 0.000 1.062 119 V CA -2.166 60.088 62.300 -0.076 0.000 1.063 119 V CB 0.589 32.312 31.823 -0.167 0.000 0.994 119 V HN 0.538 nan 8.190 nan 0.000 0.483 120 P HA 0.437 nan 4.420 nan 0.000 0.268 120 P C -0.674 176.617 177.300 -0.015 0.000 1.205 120 P CA 0.117 63.231 63.100 0.025 0.000 0.771 120 P CB 0.546 32.264 31.700 0.031 0.000 0.858 121 L N 1.059 122.248 121.223 -0.058 0.000 2.303 121 L HA 0.766 5.742 4.340 1.059 0.000 0.256 121 L C 1.061 177.632 176.870 -0.499 0.000 1.034 121 L CA -0.583 54.164 54.840 -0.155 0.000 0.832 121 L CB 1.917 43.962 42.059 -0.023 0.000 1.403 121 L HN 0.620 nan 8.230 nan 0.000 0.419 122 G N 0.200 108.472 108.800 -0.880 0.000 2.198 122 G HA2 -0.135 4.461 3.960 1.059 0.000 0.156 122 G HA3 -0.135 4.461 3.960 1.059 0.000 0.156 122 G C 0.020 174.522 174.900 -0.663 0.000 1.012 122 G CA -0.670 43.514 45.100 -1.526 0.000 0.692 122 G HN 0.448 nan 8.290 nan 0.000 0.492 123 R N 0.181 120.478 120.500 -0.339 0.000 2.641 123 R HA 0.707 5.682 4.340 1.059 0.000 0.269 123 R C 0.562 176.810 176.300 -0.088 0.000 1.074 123 R CA 0.043 56.053 56.100 -0.150 0.000 1.133 123 R CB 0.660 30.926 30.300 -0.056 0.000 1.029 123 R HN 0.264 nan 8.270 nan 0.000 0.488 124 R N 0.263 120.739 120.500 -0.039 0.000 2.919 124 R HA 0.270 5.245 4.340 1.059 0.000 0.260 124 R C -1.009 175.306 176.300 0.025 0.000 1.067 124 R CA -0.995 55.109 56.100 0.007 0.000 1.003 124 R CB 1.306 31.612 30.300 0.010 0.000 1.192 124 R HN 0.516 nan 8.270 nan 0.000 0.488 125 D N 0.910 121.334 120.400 0.039 0.000 2.255 125 D HA 0.088 5.363 4.640 1.059 0.000 0.249 125 D C 0.074 176.398 176.300 0.040 0.000 1.078 125 D CA -0.035 53.992 54.000 0.044 0.000 0.896 125 D CB 1.501 42.330 40.800 0.047 0.000 1.194 125 D HN 0.484 nan 8.370 nan 0.000 0.429 126 S N 1.052 116.779 115.700 0.046 0.000 2.584 126 S HA 0.137 5.242 4.470 1.059 0.000 0.270 126 S C 0.986 175.584 174.600 -0.003 0.000 1.346 126 S CA -0.472 57.755 58.200 0.045 0.000 1.018 126 S CB 0.646 63.904 63.200 0.097 0.000 0.899 126 S HN 0.449 nan 8.310 nan 0.000 0.542 127 L N 0.911 122.118 121.223 -0.027 0.000 2.667 127 L HA 0.291 5.266 4.340 1.059 0.000 0.232 127 L C 0.742 177.510 176.870 -0.170 0.000 1.138 127 L CA -0.182 54.632 54.840 -0.044 0.000 0.921 127 L CB -0.713 41.342 42.059 -0.006 0.000 1.180 127 L HN 0.832 nan 8.230 nan 0.000 0.487 128 Q N -1.125 118.422 119.800 -0.421 0.000 2.687 128 Q HA 0.739 5.714 4.340 1.059 0.000 0.295 128 Q C -1.606 173.605 176.000 -1.315 0.000 0.920 128 Q CA -0.937 54.205 55.803 -1.101 0.000 0.766 128 Q CB 2.049 30.197 28.738 -0.984 0.000 1.467 128 Q HN -0.080 nan 8.270 nan 0.000 0.415 129 A N 0.634 122.395 122.820 -1.765 0.000 2.330 129 A HA 0.848 5.804 4.320 1.059 0.000 0.329 129 A C -1.379 175.541 177.584 -1.106 0.000 1.135 129 A CA -0.697 50.730 52.037 -1.016 0.000 0.817 129 A CB 0.714 19.447 19.000 -0.445 0.000 1.269 129 A HN 0.531 nan 8.150 nan 0.000 0.469 130 F N 1.975 121.827 119.950 -0.164 0.000 2.564 130 F HA 0.274 5.434 4.527 1.055 0.000 0.361 130 F C 0.801 176.572 175.800 -0.048 0.000 1.161 130 F CA -0.493 57.448 58.000 -0.097 0.000 1.198 130 F CB 1.075 40.022 39.000 -0.088 0.000 1.424 130 F HN 0.494 nan 8.300 nan 0.000 0.517 131 L N 1.109 122.374 121.223 0.072 0.000 2.017 131 L HA -0.130 4.845 4.340 1.059 0.000 0.208 131 L C 1.859 178.770 176.870 0.068 0.000 1.073 131 L CA 2.142 57.011 54.840 0.049 0.000 0.745 131 L CB -0.365 41.705 42.059 0.018 0.000 0.894 131 L HN 0.357 nan 8.230 nan 0.000 0.432 132 D N -0.549 119.903 120.400 0.087 0.000 2.123 132 D HA -0.200 5.076 4.640 1.059 0.000 0.196 132 D C 2.218 178.579 176.300 0.102 0.000 0.992 132 D CA 1.476 55.535 54.000 0.097 0.000 0.833 132 D CB -0.176 40.680 40.800 0.094 0.000 0.954 132 D HN 0.308 nan 8.370 nan 0.000 0.455 133 L N 0.947 122.236 121.223 0.110 0.000 2.083 133 L HA -0.068 4.907 4.340 1.059 0.000 0.209 133 L C 2.175 179.075 176.870 0.051 0.000 1.083 133 L CA 1.465 56.344 54.840 0.065 0.000 0.752 133 L CB -0.664 41.410 42.059 0.025 0.000 0.899 133 L HN -0.056 nan 8.230 nan 0.000 0.433 134 A N -0.655 122.201 122.820 0.060 0.000 1.902 134 A HA -0.200 4.756 4.320 1.059 0.000 0.217 134 A C 2.074 179.680 177.584 0.038 0.000 1.181 134 A CA 1.752 53.797 52.037 0.013 0.000 0.623 134 A CB -0.691 18.311 19.000 0.003 0.000 0.818 134 A HN 0.558 nan 8.150 nan 0.000 0.443 135 N N 0.289 119.049 118.700 0.101 0.000 2.244 135 N HA -0.061 5.314 4.740 1.059 0.000 0.183 135 N C 1.742 177.371 175.510 0.199 0.000 1.016 135 N CA 1.435 54.615 53.050 0.217 0.000 0.866 135 N CB -0.407 38.265 38.487 0.308 0.000 0.980 135 N HN 0.493 nan 8.380 nan 0.000 0.430 136 A N 0.606 123.512 122.820 0.142 0.000 1.935 136 A HA 0.036 4.992 4.320 1.059 0.000 0.214 136 A C 1.901 179.566 177.584 0.135 0.000 1.178 136 A CA 0.939 53.057 52.037 0.134 0.000 0.640 136 A CB -0.100 18.958 19.000 0.096 0.000 0.825 136 A HN 0.168 nan 8.150 nan 0.000 0.447 137 N N -0.278 118.479 118.700 0.095 0.000 2.395 137 N HA 0.145 5.520 4.740 1.059 0.000 0.175 137 N C 0.218 175.815 175.510 0.145 0.000 1.029 137 N CA 0.204 53.320 53.050 0.110 0.000 0.897 137 N CB -0.242 38.272 38.487 0.045 0.000 0.991 137 N HN 0.380 nan 8.380 nan 0.000 0.441 138 L N 3.296 124.521 121.223 0.003 0.000 2.410 138 L HA 0.208 5.183 4.340 1.059 0.000 0.273 138 L C -1.829 174.970 176.870 -0.118 0.000 1.144 138 L CA -1.415 53.321 54.840 -0.174 0.000 0.863 138 L CB 0.312 42.110 42.059 -0.435 0.000 1.140 138 L HN -0.007 nan 8.230 nan 0.000 0.463 139 P HA 0.243 nan 4.420 nan 0.000 0.274 139 P C -1.062 175.761 177.300 -0.795 0.000 1.237 139 P CA -0.443 62.413 63.100 -0.406 0.000 0.793 139 P CB 1.396 33.104 31.700 0.014 0.000 0.977 140 A N 2.541 124.336 122.820 -1.710 0.000 2.356 140 A HA 0.587 5.542 4.320 1.059 0.000 0.323 140 A C -1.730 175.247 177.584 -1.010 0.000 1.119 140 A CA -1.706 49.529 52.037 -1.337 0.000 0.790 140 A CB 0.825 18.725 19.000 -1.833 0.000 1.273 140 A HN 0.354 nan 8.150 nan 0.000 0.452 141 P HA -0.120 nan 4.420 nan 0.000 0.225 141 P C 0.665 177.968 177.300 0.004 0.000 1.148 141 P CA 1.242 64.225 63.100 -0.194 0.000 0.779 141 P CB -0.142 31.501 31.700 -0.096 0.000 0.780 142 F N -3.628 116.407 119.950 0.142 0.000 2.732 142 F HA 0.383 4.990 4.527 0.134 0.000 0.303 142 F C 0.592 176.613 175.800 0.368 0.000 1.110 142 F CA -1.666 56.483 58.000 0.247 0.000 1.355 142 F CB -1.236 37.888 39.000 0.208 0.000 1.081 142 F HN -0.365 nan 8.300 nan 0.000 0.565 143 F N 2.638 122.596 119.950 0.013 0.000 2.506 143 F HA 0.271 5.445 4.527 1.079 0.000 0.351 143 F C 1.387 177.272 175.800 0.142 0.000 1.136 143 F CA -1.356 56.698 58.000 0.090 0.000 1.298 143 F CB 0.565 39.574 39.000 0.016 0.000 1.145 143 F HN 0.083 nan 8.300 nan 0.000 0.593 144 T N 0.718 115.427 114.554 0.259 0.000 2.788 144 T HA 0.246 5.232 4.350 1.059 0.000 0.280 144 T C 1.128 175.922 174.700 0.157 0.000 0.984 144 T CA -0.774 61.435 62.100 0.181 0.000 0.972 144 T CB 0.816 69.746 68.868 0.103 0.000 1.039 144 T HN 0.453 nan 8.240 nan 0.000 0.530 145 L N 1.335 122.629 121.223 0.120 0.000 2.046 145 L HA 0.168 5.143 4.340 1.059 0.000 0.208 145 L C -0.901 176.010 176.870 0.069 0.000 1.077 145 L CA 1.523 56.419 54.840 0.092 0.000 0.747 145 L CB -1.691 40.406 42.059 0.064 0.000 0.896 145 L HN 0.524 nan 8.230 nan 0.000 0.432 146 P HA -0.175 nan 4.420 nan 0.000 0.217 146 P C 1.465 178.777 177.300 0.019 0.000 1.150 146 P CA 1.445 64.561 63.100 0.027 0.000 0.832 146 P CB -0.006 31.701 31.700 0.011 0.000 0.787 147 Q N -1.015 118.779 119.800 -0.010 0.000 2.123 147 Q HA -0.064 4.912 4.340 1.059 0.000 0.199 147 Q C 2.135 178.196 176.000 0.102 0.000 0.966 147 Q CA 1.006 56.736 55.803 -0.122 0.000 0.845 147 Q CB -0.568 27.891 28.738 -0.464 0.000 0.907 147 Q HN 0.286 nan 8.270 nan 0.000 0.439 148 L N 0.564 121.931 121.223 0.240 0.000 2.017 148 L HA -0.210 4.765 4.340 1.059 0.000 0.208 148 L C 2.278 179.303 176.870 0.258 0.000 1.073 148 L CA 1.314 56.357 54.840 0.339 0.000 0.745 148 L CB -0.320 41.852 42.059 0.189 0.000 0.894 148 L HN 0.127 nan 8.230 nan 0.000 0.432 149 K N -0.168 120.309 120.400 0.128 0.000 2.057 149 K HA -0.184 4.772 4.320 1.059 0.000 0.207 149 K C 1.751 178.459 176.600 0.179 0.000 1.049 149 K CA 1.572 57.924 56.287 0.108 0.000 0.931 149 K CB -0.192 32.340 32.500 0.053 0.000 0.714 149 K HN 0.229 nan 8.250 nan 0.000 0.440 150 D N 0.316 120.801 120.400 0.142 0.000 2.123 150 D HA -0.149 5.126 4.640 1.059 0.000 0.196 150 D C 2.108 178.524 176.300 0.193 0.000 0.992 150 D CA 1.723 55.795 54.000 0.120 0.000 0.833 150 D CB -0.314 40.515 40.800 0.048 0.000 0.954 150 D HN 0.200 nan 8.370 nan 0.000 0.455 151 S N -0.172 115.718 115.700 0.316 0.000 2.368 151 S HA -0.171 4.934 4.470 1.059 0.000 0.225 151 S C 2.074 176.925 174.600 0.417 0.000 1.030 151 S CA 0.705 59.157 58.200 0.420 0.000 0.999 151 S CB -0.777 62.805 63.200 0.636 0.000 0.844 151 S HN 0.095 nan 8.310 nan 0.000 0.459 152 F N 2.314 122.416 119.950 0.253 0.000 2.146 152 F HA 0.205 5.362 4.527 1.049 0.000 0.298 152 F C 2.773 178.575 175.800 0.002 0.000 1.096 152 F CA 0.840 58.945 58.000 0.175 0.000 1.275 152 F CB -0.499 38.634 39.000 0.222 0.000 1.008 152 F HN 0.110 nan 8.300 nan 0.000 0.480 153 R N -0.185 120.445 120.500 0.216 0.000 2.096 153 R HA -0.194 4.782 4.340 1.059 0.000 0.235 153 R C 1.903 178.209 176.300 0.009 0.000 1.127 153 R CA 1.422 57.576 56.100 0.089 0.000 0.968 153 R CB -0.704 29.646 30.300 0.084 0.000 0.861 153 R HN 0.232 nan 8.270 nan 0.000 0.440 154 N N 0.699 119.407 118.700 0.012 0.000 2.205 154 N HA -0.138 5.237 4.740 1.059 0.000 0.186 154 N C 1.478 176.914 175.510 -0.123 0.000 1.015 154 N CA 1.501 54.531 53.050 -0.034 0.000 0.862 154 N CB 0.162 38.652 38.487 0.006 0.000 0.986 154 N HN 0.177 nan 8.380 nan 0.000 0.429 155 V N -4.611 115.157 119.914 -0.242 0.000 3.647 155 V HA 0.546 5.301 4.120 1.059 0.000 0.279 155 V C 1.211 177.129 176.094 -0.293 0.000 1.314 155 V CA 0.536 62.613 62.300 -0.371 0.000 1.125 155 V CB -0.111 31.239 31.823 -0.787 0.000 0.907 155 V HN 0.308 nan 8.190 nan 0.000 0.434 156 G N 0.634 109.322 108.800 -0.186 0.000 2.192 156 G HA2 -0.149 4.447 3.960 1.059 0.000 0.193 156 G HA3 -0.149 4.447 3.960 1.059 0.000 0.193 156 G C -0.167 174.691 174.900 -0.070 0.000 0.999 156 G CA -0.047 44.982 45.100 -0.118 0.000 0.659 156 G HN 0.484 nan 8.290 nan 0.000 0.503 157 L N 1.590 122.785 121.223 -0.046 0.000 2.321 157 L HA 0.403 5.378 4.340 1.059 0.000 0.272 157 L C 1.014 177.967 176.870 0.137 0.000 1.050 157 L CA -0.910 53.974 54.840 0.073 0.000 0.893 157 L CB 0.842 43.001 42.059 0.168 0.000 1.272 157 L HN -0.040 nan 8.230 nan 0.000 0.435 158 N N 1.539 120.288 118.700 0.082 0.000 2.354 158 N HA -0.003 5.372 4.740 1.059 0.000 0.179 158 N C 0.495 176.052 175.510 0.078 0.000 1.021 158 N CA 0.636 53.731 53.050 0.074 0.000 0.887 158 N CB 0.202 38.714 38.487 0.041 0.000 0.974 158 N HN 0.466 nan 8.380 nan 0.000 0.437 159 R N 0.308 120.859 120.500 0.085 0.000 2.438 159 R HA 0.234 5.209 4.340 1.059 0.000 0.287 159 R C 1.138 177.480 176.300 0.070 0.000 1.077 159 R CA -0.147 55.996 56.100 0.071 0.000 1.034 159 R CB 0.695 31.037 30.300 0.069 0.000 0.993 159 R HN -0.029 nan 8.270 nan 0.000 0.459 160 S N 0.872 116.597 115.700 0.041 0.000 2.399 160 S HA -0.182 4.923 4.470 1.059 0.000 0.231 160 S C 1.871 176.500 174.600 0.049 0.000 1.022 160 S CA 1.530 59.741 58.200 0.019 0.000 0.983 160 S CB -0.081 63.120 63.200 0.002 0.000 0.803 160 S HN 0.705 nan 8.310 nan 0.000 0.480 161 S N 1.314 117.065 115.700 0.084 0.000 2.399 161 S HA -0.160 4.946 4.470 1.059 0.000 0.231 161 S C 1.475 176.194 174.600 0.199 0.000 1.022 161 S CA 1.244 59.543 58.200 0.165 0.000 0.983 161 S CB -0.460 62.840 63.200 0.166 0.000 0.803 161 S HN 0.421 nan 8.310 nan 0.000 0.480 162 D N 1.125 121.618 120.400 0.156 0.000 2.084 162 D HA -0.101 5.175 4.640 1.059 0.000 0.194 162 D C 1.940 178.367 176.300 0.213 0.000 0.990 162 D CA 1.138 55.262 54.000 0.207 0.000 0.826 162 D CB -0.606 40.358 40.800 0.272 0.000 0.971 162 D HN 0.384 nan 8.370 nan 0.000 0.453 163 L N 0.858 122.079 121.223 -0.003 0.000 2.017 163 L HA -0.139 4.837 4.340 1.059 0.000 0.208 163 L C 2.267 179.085 176.870 -0.086 0.000 1.073 163 L CA 1.393 55.983 54.840 -0.418 0.000 0.745 163 L CB -0.501 41.205 42.059 -0.589 0.000 0.894 163 L HN -0.132 nan 8.230 nan 0.000 0.432 164 V N 0.038 120.012 119.914 0.101 0.000 2.358 164 V HA -0.217 4.538 4.120 1.059 0.000 0.246 164 V C 2.773 179.198 176.094 0.552 0.000 1.047 164 V CA 1.538 64.019 62.300 0.302 0.000 1.035 164 V CB -1.377 30.598 31.823 0.252 0.000 0.658 164 V HN 0.597 nan 8.190 nan 0.000 0.452 165 A N -0.184 122.973 122.820 0.562 0.000 1.873 165 A HA -0.092 4.863 4.320 1.059 0.000 0.215 165 A C 2.190 180.109 177.584 0.558 0.000 1.186 165 A CA 1.551 53.929 52.037 0.569 0.000 0.616 165 A CB -0.529 18.665 19.000 0.323 0.000 0.823 165 A HN 0.483 nan 8.150 nan 0.000 0.442 166 L N -0.234 121.187 121.223 0.329 0.000 2.201 166 L HA -0.115 4.861 4.340 1.059 0.000 0.212 166 L C 2.556 179.458 176.870 0.055 0.000 1.105 166 L CA 1.135 56.118 54.840 0.238 0.000 0.775 166 L CB -0.314 41.851 42.059 0.176 0.000 0.913 166 L HN 0.285 nan 8.230 nan 0.000 0.440 167 S N 0.139 115.815 115.700 -0.040 0.000 2.469 167 S HA -0.092 5.013 4.470 1.059 0.000 0.238 167 S C 1.961 176.095 174.600 -0.777 0.000 0.998 167 S CA 0.934 58.906 58.200 -0.381 0.000 0.957 167 S CB -0.336 62.781 63.200 -0.140 0.000 0.764 167 S HN 0.619 nan 8.310 nan 0.000 0.514 168 G N 1.135 109.702 108.800 -0.390 0.000 2.586 168 G HA2 -0.016 4.579 3.960 1.059 0.000 0.215 168 G HA3 -0.016 4.579 3.960 1.059 0.000 0.215 168 G C 1.262 175.787 174.900 -0.624 0.000 1.128 168 G CA 0.611 45.301 45.100 -0.683 0.000 0.774 168 G HN 0.553 nan 8.290 nan 0.000 0.543 169 G N -0.420 108.180 108.800 -0.334 0.000 2.498 169 G HA2 -0.140 4.456 3.960 1.059 0.000 0.219 169 G HA3 -0.140 4.456 3.960 1.059 0.000 0.219 169 G C 1.105 175.932 174.900 -0.120 0.000 1.119 169 G CA 0.305 45.367 45.100 -0.065 0.000 0.766 169 G HN 0.685 nan 8.290 nan 0.000 0.552 170 H N -0.515 118.177 119.070 -0.630 0.000 2.592 170 H HA 0.134 5.323 4.556 1.055 0.000 0.291 170 H C 2.001 177.157 175.328 -0.287 0.000 1.052 170 H CA 0.223 55.883 56.048 -0.645 0.000 1.175 170 H CB 0.472 29.726 29.762 -0.846 0.000 1.378 170 H HN 0.252 nan 8.280 nan 0.000 0.576 171 T N 0.628 115.030 114.554 -0.252 0.000 3.113 171 T HA -0.013 4.972 4.350 1.059 0.000 0.256 171 T C -0.138 174.608 174.700 0.076 0.000 1.131 171 T CA 0.141 62.118 62.100 -0.205 0.000 1.074 171 T CB -0.054 68.449 68.868 -0.609 0.000 0.944 171 T HN 0.335 nan 8.240 nan 0.000 0.516 172 F N -1.534 118.402 119.950 -0.023 0.000 2.789 172 F HA 0.726 5.888 4.527 1.058 0.000 0.319 172 F C 0.019 175.903 175.800 0.141 0.000 1.168 172 F CA -1.803 56.244 58.000 0.079 0.000 0.934 172 F CB 0.791 39.847 39.000 0.093 0.000 1.375 172 F HN 0.137 nan 8.300 nan 0.000 0.480 173 G N 1.338 110.202 108.800 0.107 0.000 2.661 173 G HA2 0.223 4.819 3.960 1.059 0.000 0.685 173 G HA3 0.223 4.819 3.960 1.059 0.000 0.685 173 G C -1.715 173.325 174.900 0.233 0.000 1.298 173 G CA -0.783 44.339 45.100 0.037 0.000 0.855 173 G HN 0.781 nan 8.290 nan 0.000 0.560 174 K N 0.000 120.509 120.400 0.181 0.000 2.281 174 K HA 0.714 5.669 4.320 1.059 0.000 0.242 174 K C -0.228 176.384 176.600 0.021 0.000 0.971 174 K CA -1.013 55.319 56.287 0.076 0.000 0.834 174 K CB 2.136 34.653 32.500 0.029 0.000 1.181 174 K HN 0.804 nan 8.250 nan 0.000 0.435 175 N N 0.443 119.017 118.700 -0.209 0.000 2.264 175 N HA 0.109 5.485 4.740 1.059 0.000 0.288 175 N C -1.443 174.022 175.510 -0.075 0.000 1.094 175 N CA -0.386 52.529 53.050 -0.226 0.000 0.817 175 N CB 1.555 39.557 38.487 -0.807 0.000 1.604 175 N HN 0.309 nan 8.380 nan 0.000 0.473 176 Q N 1.540 121.380 119.800 0.068 0.000 2.340 176 Q HA 0.208 5.183 4.340 1.059 0.000 0.249 176 Q C 0.618 176.557 176.000 -0.102 0.000 0.957 176 Q CA -0.533 55.236 55.803 -0.056 0.000 0.882 176 Q CB 1.059 29.694 28.738 -0.172 0.000 1.235 176 Q HN 0.747 nan 8.270 nan 0.000 0.439 177 c N 1.341 119.878 118.600 -0.105 0.000 2.403 177 c HA -0.176 5.029 4.570 1.059 0.000 0.279 177 c C 2.552 176.587 174.090 -0.093 0.000 1.269 177 c CA 0.768 57.051 56.329 -0.076 0.000 1.774 177 c CB -0.898 41.582 42.510 -0.051 0.000 1.993 177 c HN 0.929 nan 8.230 nan 0.000 0.496 178 R N 0.181 120.548 120.500 -0.222 0.000 2.119 178 R HA -0.200 4.776 4.340 1.059 0.000 0.246 178 R C 1.561 177.745 176.300 -0.195 0.000 1.146 178 R CA 1.999 57.922 56.100 -0.295 0.000 0.962 178 R CB -0.432 29.528 30.300 -0.567 0.000 0.863 178 R HN 0.491 nan 8.270 nan 0.000 0.442 179 F N 0.306 120.296 119.950 0.067 0.000 2.802 179 F HA 0.060 5.152 4.527 0.941 0.000 0.300 179 F C 1.762 177.619 175.800 0.095 0.000 1.168 179 F CA 0.357 58.417 58.000 0.100 0.000 1.433 179 F CB 0.033 39.081 39.000 0.080 0.000 1.115 179 F HN 0.158 nan 8.300 nan 0.000 0.582 180 I N -5.267 115.410 120.570 0.178 0.000 4.338 180 I HA 0.097 4.902 4.170 1.059 0.000 0.329 180 I C 1.609 177.780 176.117 0.089 0.000 1.378 180 I CA 0.028 61.397 61.300 0.115 0.000 1.170 180 I CB -0.075 37.931 38.000 0.011 0.000 1.206 180 I HN -0.206 nan 8.210 nan 0.000 0.432 181 M N 2.733 122.404 119.600 0.117 0.000 2.144 181 M HA -0.187 4.929 4.480 1.059 0.000 0.260 181 M C 1.983 178.404 176.300 0.202 0.000 1.067 181 M CA 2.157 57.563 55.300 0.176 0.000 1.095 181 M CB -1.174 31.522 32.600 0.160 0.000 1.365 181 M HN 0.584 nan 8.290 nan 0.000 0.406 182 D N 0.026 120.547 120.400 0.202 0.000 2.117 182 D HA -0.197 5.079 4.640 1.059 0.000 0.197 182 D C 1.902 178.380 176.300 0.298 0.000 0.987 182 D CA 1.268 55.416 54.000 0.247 0.000 0.829 182 D CB -0.709 40.240 40.800 0.250 0.000 0.961 182 D HN 0.390 nan 8.370 nan 0.000 0.460 183 R N 0.085 120.724 120.500 0.233 0.000 2.120 183 R HA 0.046 5.021 4.340 1.059 0.000 0.234 183 R C 2.631 178.852 176.300 -0.131 0.000 1.123 183 R CA 0.810 56.914 56.100 0.007 0.000 0.975 183 R CB -0.245 29.989 30.300 -0.109 0.000 0.866 183 R HN 0.310 nan 8.270 nan 0.000 0.446 184 L N -1.431 119.665 121.223 -0.212 0.000 2.209 184 L HA -0.041 4.935 4.340 1.059 0.000 0.207 184 L C 1.241 177.657 176.870 -0.757 0.000 1.094 184 L CA 1.133 55.627 54.840 -0.576 0.000 0.790 184 L CB -0.054 41.480 42.059 -0.874 0.000 0.932 184 L HN 0.170 nan 8.230 nan 0.000 0.447 185 Y N -2.418 117.906 120.300 0.041 0.000 2.494 185 Y HA 0.246 5.428 4.550 1.053 0.000 0.271 185 Y C 0.515 176.452 175.900 0.061 0.000 1.113 185 Y CA -0.736 57.388 58.100 0.039 0.000 1.240 185 Y CB 0.521 38.994 38.460 0.022 0.000 1.268 185 Y HN 0.045 nan 8.280 nan 0.000 0.510 186 N N 0.226 119.059 118.700 0.222 0.000 2.839 186 N HA 0.098 5.474 4.740 1.059 0.000 0.230 186 N C -2.023 173.603 175.510 0.193 0.000 1.388 186 N CA -0.294 52.860 53.050 0.173 0.000 0.747 186 N CB -0.067 38.497 38.487 0.128 0.000 1.411 186 N HN 0.008 nan 8.380 nan 0.000 0.556 187 F N 2.629 122.603 119.950 0.040 0.000 2.420 187 F HA 0.370 5.527 4.527 1.051 0.000 0.352 187 F C 0.949 176.771 175.800 0.036 0.000 1.108 187 F CA 0.093 58.117 58.000 0.039 0.000 1.162 187 F CB 0.784 39.803 39.000 0.032 0.000 1.118 187 F HN 0.492 nan 8.300 nan 0.000 0.510 188 S N 5.042 120.413 115.700 -0.549 0.000 3.614 188 S HA -0.290 4.815 4.470 1.059 0.000 0.360 188 S C 0.178 174.691 174.600 -0.145 0.000 1.023 188 S CA 0.862 58.827 58.200 -0.391 0.000 1.114 188 S CB -1.742 61.205 63.200 -0.422 0.000 0.907 188 S HN 0.890 nan 8.310 nan 0.000 0.470 189 N N -1.641 117.008 118.700 -0.086 0.000 2.735 189 N HA -0.205 5.171 4.740 1.059 0.000 0.248 189 N C 0.765 176.275 175.510 0.000 0.000 1.083 189 N CA 1.495 54.526 53.050 -0.032 0.000 0.703 189 N CB -1.774 36.687 38.487 -0.044 0.000 1.005 189 N HN 0.978 nan 8.380 nan 0.000 0.550 190 T N -4.988 109.584 114.554 0.030 0.000 2.990 190 T HA 0.371 5.356 4.350 1.059 0.000 0.250 190 T C 1.468 176.204 174.700 0.060 0.000 1.041 190 T CA 1.095 63.226 62.100 0.050 0.000 1.010 190 T CB 0.753 69.670 68.868 0.082 0.000 1.003 190 T HN 0.627 nan 8.240 nan 0.000 0.499 191 G N 1.372 110.215 108.800 0.071 0.000 2.168 191 G HA2 -0.208 4.388 3.960 1.059 0.000 0.263 191 G HA3 -0.208 4.388 3.960 1.059 0.000 0.263 191 G C -0.106 174.849 174.900 0.092 0.000 0.977 191 G CA 0.559 45.705 45.100 0.076 0.000 0.659 191 G HN 0.643 nan 8.290 nan 0.000 0.533 192 L N 0.981 122.264 121.223 0.101 0.000 2.323 192 L HA 0.595 5.570 4.340 1.059 0.000 0.265 192 L C -1.859 175.073 176.870 0.102 0.000 1.012 192 L CA -2.655 52.238 54.840 0.089 0.000 0.820 192 L CB 2.292 44.395 42.059 0.073 0.000 1.334 192 L HN -0.120 nan 8.230 nan 0.000 0.427 193 P HA -0.003 nan 4.420 nan 0.000 0.274 193 P C -1.111 176.161 177.300 -0.048 0.000 1.246 193 P CA -0.336 62.748 63.100 -0.027 0.000 0.795 193 P CB 0.652 32.288 31.700 -0.107 0.000 1.006 194 D N 1.830 122.087 120.400 -0.238 0.000 2.412 194 D HA 0.006 5.281 4.640 1.059 0.000 0.257 194 D C -1.053 175.095 176.300 -0.253 0.000 1.217 194 D CA -1.874 51.804 54.000 -0.537 0.000 0.897 194 D CB 0.282 40.454 40.800 -1.046 0.000 1.132 194 D HN 0.189 nan 8.370 nan 0.000 0.493 195 P HA -0.123 nan 4.420 nan 0.000 0.225 195 P C 0.832 178.094 177.300 -0.062 0.000 1.148 195 P CA 0.941 64.005 63.100 -0.060 0.000 0.779 195 P CB -0.084 31.613 31.700 -0.006 0.000 0.780 196 T N -3.586 110.908 114.554 -0.100 0.000 3.169 196 T HA 0.178 5.164 4.350 1.059 0.000 0.250 196 T C 0.515 175.185 174.700 -0.049 0.000 1.111 196 T CA -0.396 61.674 62.100 -0.051 0.000 1.010 196 T CB -0.545 68.303 68.868 -0.034 0.000 0.984 196 T HN -0.095 nan 8.240 nan 0.000 0.537 197 L N 3.158 124.330 121.223 -0.084 0.000 2.272 197 L HA 0.434 5.409 4.340 1.059 0.000 0.289 197 L C -0.021 176.841 176.870 -0.013 0.000 1.032 197 L CA -0.956 53.853 54.840 -0.051 0.000 0.810 197 L CB 0.876 42.864 42.059 -0.118 0.000 1.205 197 L HN 0.181 nan 8.230 nan 0.000 0.422 198 N N 2.472 121.196 118.700 0.040 0.000 2.359 198 N HA -0.130 5.245 4.740 1.059 0.000 0.261 198 N C 0.949 176.484 175.510 0.040 0.000 1.267 198 N CA 0.928 54.003 53.050 0.041 0.000 0.864 198 N CB 1.081 39.598 38.487 0.051 0.000 1.063 198 N HN 0.889 nan 8.380 nan 0.000 0.474 199 T N 0.758 115.320 114.554 0.013 0.000 2.833 199 T HA -0.133 4.852 4.350 1.059 0.000 0.269 199 T C 1.666 176.375 174.700 0.015 0.000 1.054 199 T CA 1.736 63.836 62.100 0.001 0.000 1.135 199 T CB -0.361 68.505 68.868 -0.004 0.000 0.869 199 T HN 0.524 nan 8.240 nan 0.000 0.466 200 T N 0.573 115.149 114.554 0.037 0.000 2.812 200 T HA 0.001 4.987 4.350 1.059 0.000 0.264 200 T C 1.464 176.225 174.700 0.101 0.000 1.042 200 T CA 1.029 63.158 62.100 0.048 0.000 1.140 200 T CB -0.526 68.364 68.868 0.036 0.000 0.870 200 T HN 0.448 nan 8.240 nan 0.000 0.445 201 Y N 1.862 122.133 120.300 -0.048 0.000 2.293 201 Y HA 0.043 5.229 4.550 1.060 0.000 0.291 201 Y C 2.028 177.890 175.900 -0.063 0.000 1.137 201 Y CA -0.003 58.065 58.100 -0.053 0.000 1.202 201 Y CB -0.725 37.699 38.460 -0.060 0.000 0.990 201 Y HN 0.109 nan 8.280 nan 0.000 0.537 202 L N 0.557 121.751 121.223 -0.048 0.000 2.042 202 L HA -0.257 4.718 4.340 1.059 0.000 0.210 202 L C 2.112 178.889 176.870 -0.155 0.000 1.076 202 L CA 2.003 56.744 54.840 -0.165 0.000 0.749 202 L CB -0.872 41.117 42.059 -0.117 0.000 0.893 202 L HN 0.193 nan 8.230 nan 0.000 0.432 203 Q N -0.832 118.925 119.800 -0.072 0.000 2.084 203 Q HA -0.156 4.820 4.340 1.059 0.000 0.202 203 Q C 2.187 178.158 176.000 -0.047 0.000 0.978 203 Q CA 2.182 57.958 55.803 -0.045 0.000 0.844 203 Q CB -1.207 27.526 28.738 -0.009 0.000 0.898 203 Q HN 0.549 nan 8.270 nan 0.000 0.426 204 T N 2.244 116.775 114.554 -0.038 0.000 2.708 204 T HA -0.060 4.925 4.350 1.059 0.000 0.266 204 T C 2.115 176.753 174.700 -0.103 0.000 1.037 204 T CA 0.904 62.989 62.100 -0.025 0.000 1.146 204 T CB -0.254 68.659 68.868 0.076 0.000 0.865 204 T HN 0.149 nan 8.240 nan 0.000 0.435 205 L N 0.280 121.355 121.223 -0.247 0.000 2.083 205 L HA -0.052 4.923 4.340 1.059 0.000 0.209 205 L C 2.863 179.642 176.870 -0.153 0.000 1.083 205 L CA 1.284 55.958 54.840 -0.277 0.000 0.752 205 L CB -0.460 41.323 42.059 -0.461 0.000 0.899 205 L HN 0.154 nan 8.230 nan 0.000 0.433 206 R N -0.182 120.237 120.500 -0.134 0.000 2.120 206 R HA -0.098 4.878 4.340 1.059 0.000 0.234 206 R C 2.318 178.647 176.300 0.048 0.000 1.123 206 R CA 1.113 57.200 56.100 -0.021 0.000 0.975 206 R CB -0.502 29.785 30.300 -0.023 0.000 0.866 206 R HN 0.423 nan 8.270 nan 0.000 0.446 207 G N 0.459 109.260 108.800 0.002 0.000 2.421 207 G HA2 -0.158 4.437 3.960 1.059 0.000 0.217 207 G HA3 -0.158 4.437 3.960 1.059 0.000 0.217 207 G C 1.349 176.253 174.900 0.006 0.000 1.143 207 G CA 0.217 45.324 45.100 0.012 0.000 0.784 207 G HN 0.137 nan 8.290 nan 0.000 0.541 208 L N -0.369 120.846 121.223 -0.012 0.000 2.209 208 L HA 0.167 5.142 4.340 1.059 0.000 0.207 208 L C 0.527 177.393 176.870 -0.007 0.000 1.094 208 L CA 0.180 55.010 54.840 -0.016 0.000 0.790 208 L CB 0.265 42.301 42.059 -0.038 0.000 0.932 208 L HN 0.110 nan 8.230 nan 0.000 0.447 209 c N 1.169 119.776 118.600 0.011 0.000 3.169 209 c HA 0.355 5.560 4.570 1.059 0.000 0.232 209 c C -2.070 172.104 174.090 0.140 0.000 1.316 209 c CA -1.590 54.767 56.329 0.047 0.000 1.545 209 c CB -0.249 42.281 42.510 0.033 0.000 1.785 209 c HN 0.109 nan 8.230 nan 0.000 0.454 210 P HA 0.129 nan 4.420 nan 0.000 0.272 210 P C -0.201 177.046 177.300 -0.088 0.000 1.230 210 P CA 0.028 63.162 63.100 0.057 0.000 0.788 210 P CB 1.086 32.789 31.700 0.005 0.000 0.949 211 L N 2.719 123.720 121.223 -0.369 0.000 2.490 211 L HA -0.038 4.937 4.340 1.059 0.000 0.274 211 L C 1.076 177.810 176.870 -0.227 0.000 1.201 211 L CA 0.551 55.086 54.840 -0.508 0.000 0.869 211 L CB -0.595 41.058 42.059 -0.677 0.000 1.123 211 L HN 0.551 nan 8.230 nan 0.000 0.484 212 N N 1.285 119.886 118.700 -0.166 0.000 2.741 212 N HA -0.150 5.225 4.740 1.059 0.000 0.251 212 N C 0.157 175.625 175.510 -0.071 0.000 1.112 212 N CA 0.925 53.915 53.050 -0.099 0.000 0.750 212 N CB -1.324 37.107 38.487 -0.093 0.000 1.119 212 N HN 0.861 nan 8.380 nan 0.000 0.561 213 G N 0.196 108.957 108.800 -0.064 0.000 2.531 213 G HA2 0.260 4.856 3.960 1.059 0.000 0.281 213 G HA3 0.260 4.856 3.960 1.059 0.000 0.281 213 G C 0.034 174.913 174.900 -0.035 0.000 1.382 213 G CA -0.478 44.597 45.100 -0.041 0.000 1.045 213 G HN 0.327 nan 8.290 nan 0.000 0.533 214 N N 0.151 118.834 118.700 -0.028 0.000 2.406 214 N HA 0.044 5.419 4.740 1.059 0.000 0.265 214 N C 1.387 176.874 175.510 -0.040 0.000 1.203 214 N CA -0.420 52.611 53.050 -0.030 0.000 0.945 214 N CB 0.216 38.688 38.487 -0.024 0.000 1.165 214 N HN 0.318 nan 8.380 nan 0.000 0.485 215 L N 2.290 123.482 121.223 -0.051 0.000 2.362 215 L HA -0.078 4.898 4.340 1.059 0.000 0.219 215 L C 1.742 178.549 176.870 -0.104 0.000 1.134 215 L CA 0.618 55.411 54.840 -0.078 0.000 0.807 215 L CB -0.088 41.919 42.059 -0.087 0.000 0.927 215 L HN 0.537 nan 8.230 nan 0.000 0.447 216 S N -0.195 115.461 115.700 -0.074 0.000 2.593 216 S HA 0.222 5.328 4.470 1.059 0.000 0.217 216 S C 1.048 175.619 174.600 -0.048 0.000 0.966 216 S CA -0.072 58.088 58.200 -0.066 0.000 0.914 216 S CB -0.032 63.145 63.200 -0.038 0.000 0.776 216 S HN 0.358 nan 8.310 nan 0.000 0.523 217 A N 1.677 124.470 122.820 -0.045 0.000 2.531 217 A HA 0.402 5.358 4.320 1.059 0.000 0.236 217 A C 0.002 177.562 177.584 -0.040 0.000 1.062 217 A CA 0.091 52.108 52.037 -0.034 0.000 0.760 217 A CB -0.020 18.963 19.000 -0.029 0.000 0.995 217 A HN 0.463 nan 8.150 nan 0.000 0.501 218 L N 2.517 123.723 121.223 -0.029 0.000 2.325 218 L HA 0.581 5.556 4.340 1.059 0.000 0.279 218 L C -0.438 176.406 176.870 -0.044 0.000 1.054 218 L CA -0.687 54.132 54.840 -0.034 0.000 0.804 218 L CB 1.482 43.532 42.059 -0.015 0.000 1.200 218 L HN 0.428 nan 8.230 nan 0.000 0.436 219 V N 0.928 120.796 119.914 -0.077 0.000 2.823 219 V HA 0.293 5.049 4.120 1.059 0.000 0.312 219 V C -0.634 175.399 176.094 -0.102 0.000 1.072 219 V CA -0.957 61.294 62.300 -0.081 0.000 0.937 219 V CB 2.400 34.157 31.823 -0.111 0.000 1.013 219 V HN 0.626 nan 8.190 nan 0.000 0.430 220 D N 2.088 122.472 120.400 -0.027 0.000 2.390 220 D HA 0.158 5.434 4.640 1.059 0.000 0.249 220 D C 0.595 176.915 176.300 0.033 0.000 1.144 220 D CA 0.123 54.141 54.000 0.031 0.000 0.880 220 D CB 1.232 42.082 40.800 0.083 0.000 1.182 220 D HN 0.402 nan 8.370 nan 0.000 0.451 221 F N 0.588 120.574 119.950 0.061 0.000 2.171 221 F HA -0.152 5.003 4.527 1.045 0.000 0.300 221 F C 1.377 177.247 175.800 0.117 0.000 1.090 221 F CA 0.973 59.014 58.000 0.068 0.000 1.293 221 F CB 0.199 39.221 39.000 0.036 0.000 1.013 221 F HN 0.206 nan 8.300 nan 0.000 0.486 222 D N 0.138 120.714 120.400 0.292 0.000 2.441 222 D HA 0.143 5.418 4.640 1.059 0.000 0.231 222 D C 0.939 177.293 176.300 0.091 0.000 1.073 222 D CA -0.246 53.855 54.000 0.169 0.000 0.850 222 D CB 0.857 41.745 40.800 0.146 0.000 1.062 222 D HN 0.235 nan 8.370 nan 0.000 0.524 223 L N 1.955 123.194 121.223 0.026 0.000 2.376 223 L HA 0.131 5.106 4.340 1.059 0.000 0.219 223 L C 1.707 178.559 176.870 -0.030 0.000 1.133 223 L CA 0.370 55.206 54.840 -0.006 0.000 0.816 223 L CB 0.086 42.072 42.059 -0.122 0.000 0.933 223 L HN 0.140 nan 8.230 nan 0.000 0.449 224 R N 0.942 121.416 120.500 -0.043 0.000 2.048 224 R HA 0.052 5.027 4.340 1.059 0.000 0.224 224 R C 0.442 176.742 176.300 -0.000 0.000 1.163 224 R CA 1.539 57.617 56.100 -0.038 0.000 0.956 224 R CB -0.166 30.098 30.300 -0.060 0.000 0.849 224 R HN 0.537 nan 8.270 nan 0.000 0.435 225 T N -1.721 112.844 114.554 0.019 0.000 3.226 225 T HA 0.307 5.292 4.350 1.059 0.000 0.378 225 T C -2.490 172.260 174.700 0.084 0.000 1.380 225 T CA -1.849 60.278 62.100 0.045 0.000 1.396 225 T CB 1.677 70.567 68.868 0.037 0.000 1.044 225 T HN -0.153 nan 8.240 nan 0.000 0.586 226 P HA -0.146 nan 4.420 nan 0.000 0.217 226 P C 1.452 178.871 177.300 0.197 0.000 1.148 226 P CA 1.500 64.683 63.100 0.139 0.000 0.834 226 P CB 0.074 31.836 31.700 0.102 0.000 0.783 227 T N -6.028 108.638 114.554 0.187 0.000 3.043 227 T HA 0.298 5.283 4.350 1.059 0.000 0.272 227 T C 0.398 175.273 174.700 0.292 0.000 0.990 227 T CA -0.230 62.025 62.100 0.257 0.000 0.897 227 T CB -0.395 68.575 68.868 0.169 0.000 1.111 227 T HN -0.094 nan 8.240 nan 0.000 0.529 228 I N 1.851 122.536 120.570 0.192 0.000 2.359 228 I HA 0.434 5.239 4.170 1.059 0.000 0.294 228 I C -0.727 175.409 176.117 0.032 0.000 0.987 228 I CA -1.286 60.095 61.300 0.134 0.000 1.225 228 I CB 1.461 39.520 38.000 0.099 0.000 1.366 228 I HN 0.106 nan 8.210 nan 0.000 0.466 229 F N 7.593 127.438 119.950 -0.175 0.000 2.439 229 F HA 0.213 5.375 4.527 1.057 0.000 0.356 229 F C -0.077 175.718 175.800 -0.008 0.000 1.161 229 F CA -0.088 57.695 58.000 -0.362 0.000 1.151 229 F CB -0.190 38.446 39.000 -0.607 0.000 1.222 229 F HN 0.557 nan 8.300 nan 0.000 0.558 230 D N 2.470 122.800 120.400 -0.116 0.000 2.752 230 D HA 0.144 5.419 4.640 1.059 0.000 0.313 230 D C -0.213 176.144 176.300 0.095 0.000 1.225 230 D CA -0.752 53.360 54.000 0.187 0.000 0.976 230 D CB 0.160 41.023 40.800 0.105 0.000 1.443 230 D HN 0.239 nan 8.370 nan 0.000 0.515 231 N N -0.345 118.428 118.700 0.123 0.000 2.370 231 N HA -0.054 5.321 4.740 1.059 0.000 0.198 231 N C 0.487 175.986 175.510 -0.018 0.000 1.156 231 N CA -0.098 52.953 53.050 0.002 0.000 0.839 231 N CB 0.045 38.576 38.487 0.074 0.000 0.989 231 N HN 0.191 nan 8.380 nan 0.000 0.468 232 K N 0.438 120.806 120.400 -0.053 0.000 2.209 232 K HA -0.172 4.784 4.320 1.059 0.000 0.204 232 K C 1.349 177.879 176.600 -0.116 0.000 1.048 232 K CA 0.604 56.850 56.287 -0.069 0.000 0.940 232 K CB -0.755 31.711 32.500 -0.056 0.000 0.729 232 K HN 0.412 nan 8.250 nan 0.000 0.451 233 Y N 0.817 120.917 120.300 -0.333 0.000 2.151 233 Y HA -0.322 4.860 4.550 1.054 0.000 0.284 233 Y C 1.787 177.391 175.900 -0.493 0.000 1.166 233 Y CA 1.670 59.498 58.100 -0.454 0.000 1.163 233 Y CB -0.407 37.636 38.460 -0.695 0.000 0.974 233 Y HN 0.016 nan 8.280 nan 0.000 0.511 234 Y N -1.323 118.830 120.300 -0.245 0.000 2.314 234 Y HA -0.116 5.070 4.550 1.061 0.000 0.293 234 Y C 2.496 178.196 175.900 -0.334 0.000 1.129 234 Y CA 1.210 59.125 58.100 -0.309 0.000 1.201 234 Y CB -0.782 37.588 38.460 -0.151 0.000 0.999 234 Y HN -0.030 nan 8.280 nan 0.000 0.541 235 V N 0.538 120.371 119.914 -0.134 0.000 2.407 235 V HA -0.284 4.471 4.120 1.059 0.000 0.248 235 V C 1.844 177.780 176.094 -0.264 0.000 1.055 235 V CA 1.845 64.040 62.300 -0.175 0.000 1.049 235 V CB -0.549 31.200 31.823 -0.124 0.000 0.662 235 V HN 0.467 nan 8.190 nan 0.000 0.455 236 N N 0.587 119.108 118.700 -0.299 0.000 2.084 236 N HA -0.119 5.256 4.740 1.059 0.000 0.190 236 N C 1.837 177.123 175.510 -0.374 0.000 1.030 236 N CA 1.414 54.267 53.050 -0.329 0.000 0.849 236 N CB -0.541 37.748 38.487 -0.329 0.000 1.012 236 N HN 0.385 nan 8.380 nan 0.000 0.423 237 L N 1.380 122.319 121.223 -0.474 0.000 2.042 237 L HA -0.162 4.813 4.340 1.059 0.000 0.210 237 L C 2.005 178.453 176.870 -0.704 0.000 1.076 237 L CA 1.333 55.885 54.840 -0.481 0.000 0.749 237 L CB -0.568 41.210 42.059 -0.468 0.000 0.893 237 L HN 0.235 nan 8.230 nan 0.000 0.432 238 E N 0.174 119.863 120.200 -0.851 0.000 2.265 238 E HA -0.197 4.788 4.350 1.059 0.000 0.196 238 E C 1.216 177.509 176.600 -0.511 0.000 0.996 238 E CA 0.909 56.661 56.400 -1.081 0.000 0.832 238 E CB -0.003 29.325 29.700 -0.620 0.000 0.756 238 E HN 0.602 nan 8.360 nan 0.000 0.491 239 E N 0.357 120.352 120.200 -0.342 0.000 2.465 239 E HA 0.017 5.002 4.350 1.059 0.000 0.195 239 E C -0.335 176.186 176.600 -0.131 0.000 1.028 239 E CA -0.109 56.177 56.400 -0.189 0.000 0.899 239 E CB 0.577 30.168 29.700 -0.182 0.000 1.032 239 E HN 0.065 nan 8.360 nan 0.000 0.468 240 Q N -0.122 119.601 119.800 -0.130 0.000 2.494 240 Q HA -0.212 4.763 4.340 1.059 0.000 0.272 240 Q C -0.028 175.955 176.000 -0.029 0.000 1.145 240 Q CA 0.950 56.731 55.803 -0.037 0.000 0.943 240 Q CB -2.065 26.681 28.738 0.014 0.000 1.338 240 Q HN 0.371 nan 8.270 nan 0.000 0.492 241 K N -0.144 120.190 120.400 -0.109 0.000 2.593 241 K HA 0.279 5.234 4.320 1.059 0.000 0.208 241 K C 0.856 177.438 176.600 -0.030 0.000 1.051 241 K CA 0.360 56.585 56.287 -0.104 0.000 1.111 241 K CB 0.898 33.140 32.500 -0.429 0.000 0.849 241 K HN 0.261 nan 8.250 nan 0.000 0.479 242 G N 0.944 109.725 108.800 -0.031 0.000 2.441 242 G HA2 0.059 4.655 3.960 1.059 0.000 0.243 242 G HA3 0.059 4.655 3.960 1.059 0.000 0.243 242 G C 0.679 175.667 174.900 0.147 0.000 1.281 242 G CA -0.449 44.644 45.100 -0.011 0.000 0.854 242 G HN 0.128 nan 8.290 nan 0.000 0.560 243 L N 2.876 124.223 121.223 0.205 0.000 2.007 243 L HA 0.246 5.221 4.340 1.059 0.000 0.205 243 L C 1.557 178.477 176.870 0.084 0.000 1.073 243 L CA 1.220 56.145 54.840 0.142 0.000 0.744 243 L CB -0.472 41.620 42.059 0.056 0.000 0.898 243 L HN 0.650 nan 8.230 nan 0.000 0.435 244 I N -3.242 117.429 120.570 0.168 0.000 2.783 244 I HA 0.212 5.017 4.170 1.059 0.000 0.312 244 I C 1.284 177.504 176.117 0.173 0.000 0.988 244 I CA -0.573 60.826 61.300 0.166 0.000 1.182 244 I CB 0.912 39.041 38.000 0.215 0.000 1.368 244 I HN 0.299 nan 8.210 nan 0.000 0.511 245 Q N 2.232 122.142 119.800 0.183 0.000 2.077 245 Q HA -0.224 4.752 4.340 1.059 0.000 0.206 245 Q C 1.978 178.099 176.000 0.201 0.000 0.989 245 Q CA 3.209 59.131 55.803 0.199 0.000 0.853 245 Q CB -0.064 28.874 28.738 0.334 0.000 0.907 245 Q HN 0.957 nan 8.270 nan 0.000 0.418 246 S N 0.016 115.842 115.700 0.210 0.000 2.442 246 S HA -0.155 4.950 4.470 1.059 0.000 0.236 246 S C 1.198 175.921 174.600 0.205 0.000 1.007 246 S CA 1.221 59.539 58.200 0.198 0.000 0.965 246 S CB -0.162 63.139 63.200 0.169 0.000 0.773 246 S HN 0.402 nan 8.310 nan 0.000 0.504 247 D N 1.412 121.958 120.400 0.244 0.000 2.106 247 D HA -0.030 5.245 4.640 1.059 0.000 0.203 247 D C 2.143 178.521 176.300 0.130 0.000 0.977 247 D CA 1.184 55.337 54.000 0.256 0.000 0.844 247 D CB -0.593 40.392 40.800 0.308 0.000 1.002 247 D HN 0.347 nan 8.370 nan 0.000 0.461 248 Q N 1.163 121.026 119.800 0.104 0.000 2.226 248 Q HA -0.119 4.856 4.340 1.059 0.000 0.204 248 Q C 1.610 177.683 176.000 0.122 0.000 0.975 248 Q CA 1.223 57.075 55.803 0.083 0.000 0.866 248 Q CB -0.128 28.643 28.738 0.056 0.000 0.915 248 Q HN 0.346 nan 8.270 nan 0.000 0.440 249 E N -0.473 119.802 120.200 0.126 0.000 2.265 249 E HA -0.144 4.842 4.350 1.059 0.000 0.196 249 E C 1.722 178.387 176.600 0.107 0.000 0.996 249 E CA 0.767 57.238 56.400 0.118 0.000 0.832 249 E CB -0.121 29.660 29.700 0.134 0.000 0.756 249 E HN 0.397 nan 8.360 nan 0.000 0.491 250 L N -0.390 120.911 121.223 0.129 0.000 2.191 250 L HA -0.149 4.826 4.340 1.059 0.000 0.212 250 L C 2.091 179.057 176.870 0.160 0.000 1.103 250 L CA 0.887 55.804 54.840 0.129 0.000 0.769 250 L CB -0.172 41.986 42.059 0.165 0.000 0.908 250 L HN 0.150 nan 8.230 nan 0.000 0.438 251 F N -1.225 118.725 119.950 0.001 0.000 2.653 251 F HA 0.088 5.248 4.527 1.056 0.000 0.288 251 F C 2.142 177.934 175.800 -0.014 0.000 1.121 251 F CA 0.410 58.400 58.000 -0.017 0.000 1.384 251 F CB 0.398 39.376 39.000 -0.036 0.000 1.115 251 F HN -0.178 nan 8.300 nan 0.000 0.599 252 S N -1.055 114.667 115.700 0.038 0.000 2.512 252 S HA 0.107 5.212 4.470 1.059 0.000 0.216 252 S C 0.715 175.297 174.600 -0.030 0.000 1.006 252 S CA 0.069 58.247 58.200 -0.036 0.000 0.915 252 S CB -0.068 63.169 63.200 0.062 0.000 0.824 252 S HN 0.214 nan 8.310 nan 0.000 0.497 253 S N 2.526 118.226 115.700 0.001 0.000 2.568 253 S HA 0.142 5.248 4.470 1.059 0.000 0.282 253 S C -1.892 172.698 174.600 -0.016 0.000 1.338 253 S CA -1.080 57.130 58.200 0.017 0.000 1.045 253 S CB 0.696 63.920 63.200 0.040 0.000 0.873 253 S HN -0.007 nan 8.310 nan 0.000 0.516 254 P HA -0.007 nan 4.420 nan 0.000 0.225 254 P C 0.681 177.970 177.300 -0.018 0.000 1.148 254 P CA 0.731 63.823 63.100 -0.014 0.000 0.779 254 P CB -0.007 31.694 31.700 0.002 0.000 0.780 255 N N -0.501 118.195 118.700 -0.007 0.000 2.268 255 N HA 0.089 5.464 4.740 1.059 0.000 0.204 255 N C 0.704 176.204 175.510 -0.017 0.000 1.124 255 N CA -0.062 52.983 53.050 -0.007 0.000 0.838 255 N CB 0.159 38.651 38.487 0.008 0.000 0.994 255 N HN -0.065 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 0.116 5.071 4.320 1.059 0.000 0.228 256 A C 1.647 179.189 177.584 -0.069 0.000 1.275 256 A CA 0.054 52.063 52.037 -0.047 0.000 0.875 256 A CB -0.370 18.592 19.000 -0.063 0.000 0.925 256 A HN 0.195 nan 8.150 nan 0.000 0.493 257 T N 1.336 115.853 114.554 -0.061 0.000 2.759 257 T HA -0.166 4.819 4.350 1.059 0.000 0.269 257 T C 1.670 176.335 174.700 -0.057 0.000 1.042 257 T CA 1.845 63.906 62.100 -0.064 0.000 1.140 257 T CB -0.259 68.580 68.868 -0.048 0.000 0.864 257 T HN 0.876 nan 8.240 nan 0.000 0.455 258 D N 0.874 121.247 120.400 -0.044 0.000 2.271 258 D HA -0.051 5.224 4.640 1.059 0.000 0.206 258 D C 2.065 178.336 176.300 -0.049 0.000 0.967 258 D CA 1.323 55.298 54.000 -0.041 0.000 0.867 258 D CB -0.742 40.042 40.800 -0.026 0.000 0.960 258 D HN 0.533 nan 8.370 nan 0.000 0.509 259 T N -1.241 113.288 114.554 -0.042 0.000 3.035 259 T HA 0.146 5.131 4.350 1.059 0.000 0.259 259 T C 2.357 177.037 174.700 -0.033 0.000 1.078 259 T CA -0.028 62.052 62.100 -0.033 0.000 1.132 259 T CB -0.473 68.397 68.868 0.002 0.000 0.900 259 T HN 0.074 nan 8.240 nan 0.000 0.480 260 I N 2.714 123.256 120.570 -0.047 0.000 2.163 260 I HA -0.092 4.713 4.170 1.059 0.000 0.243 260 I C -0.217 175.888 176.117 -0.020 0.000 1.085 260 I CA 1.411 62.692 61.300 -0.032 0.000 1.347 260 I CB -1.045 36.850 38.000 -0.175 0.000 1.044 260 I HN 0.242 nan 8.210 nan 0.000 0.408 261 P HA -0.159 nan 4.420 nan 0.000 0.218 261 P C 1.923 179.103 177.300 -0.200 0.000 1.149 261 P CA 1.571 64.612 63.100 -0.098 0.000 0.817 261 P CB -0.008 31.639 31.700 -0.089 0.000 0.785 262 L N -0.837 120.219 121.223 -0.278 0.000 2.072 262 L HA -0.101 4.874 4.340 1.059 0.000 0.205 262 L C 2.786 179.181 176.870 -0.793 0.000 1.079 262 L CA 1.065 55.530 54.840 -0.624 0.000 0.752 262 L CB -1.066 40.687 42.059 -0.510 0.000 0.906 262 L HN -0.181 nan 8.230 nan 0.000 0.436 263 V N -0.003 119.721 119.914 -0.316 0.000 2.287 263 V HA -0.311 4.444 4.120 1.059 0.000 0.248 263 V C 2.648 178.654 176.094 -0.148 0.000 1.053 263 V CA 1.837 64.071 62.300 -0.111 0.000 1.027 263 V CB -0.631 31.306 31.823 0.189 0.000 0.646 263 V HN 0.414 nan 8.190 nan 0.000 0.447 264 R N 0.618 121.069 120.500 -0.083 0.000 2.081 264 R HA -0.148 4.827 4.340 1.059 0.000 0.235 264 R C 2.644 178.880 176.300 -0.107 0.000 1.131 264 R CA 1.763 57.830 56.100 -0.055 0.000 0.960 264 R CB -0.617 29.686 30.300 0.006 0.000 0.856 264 R HN 0.715 nan 8.270 nan 0.000 0.436 265 S N 0.467 116.052 115.700 -0.193 0.000 2.382 265 S HA -0.120 4.985 4.470 1.059 0.000 0.228 265 S C 1.777 176.386 174.600 0.015 0.000 1.027 265 S CA 1.011 59.134 58.200 -0.128 0.000 0.991 265 S CB -0.360 62.723 63.200 -0.194 0.000 0.823 265 S HN 0.141 nan 8.310 nan 0.000 0.469 266 F N 2.300 122.097 119.950 -0.256 0.000 2.367 266 F HA 0.431 5.592 4.527 1.057 0.000 0.298 266 F C 2.769 178.385 175.800 -0.306 0.000 1.094 266 F CA -0.466 57.292 58.000 -0.403 0.000 1.409 266 F CB -1.377 36.952 39.000 -1.118 0.000 1.064 266 F HN 0.359 nan 8.300 nan 0.000 0.528 267 A N 0.172 122.969 122.820 -0.038 0.000 1.970 267 A HA -0.101 4.854 4.320 1.059 0.000 0.216 267 A C 2.033 179.611 177.584 -0.009 0.000 1.170 267 A CA 1.280 53.322 52.037 0.008 0.000 0.645 267 A CB -0.531 18.459 19.000 -0.016 0.000 0.816 267 A HN 0.254 nan 8.150 nan 0.000 0.447 268 N N -0.369 118.325 118.700 -0.010 0.000 2.354 268 N HA 0.006 5.381 4.740 1.059 0.000 0.179 268 N C 0.247 175.754 175.510 -0.004 0.000 1.021 268 N CA 1.034 54.078 53.050 -0.010 0.000 0.887 268 N CB 0.077 38.557 38.487 -0.012 0.000 0.974 268 N HN 0.323 nan 8.380 nan 0.000 0.437 269 S N -0.904 114.806 115.700 0.017 0.000 2.677 269 S HA 0.305 5.411 4.470 1.059 0.000 0.283 269 S C 0.693 175.286 174.600 -0.013 0.000 1.159 269 S CA -0.585 57.615 58.200 0.001 0.000 1.001 269 S CB 1.061 64.271 63.200 0.017 0.000 1.032 269 S HN 0.018 nan 8.310 nan 0.000 0.487 270 T N 3.830 118.319 114.554 -0.110 0.000 2.746 270 T HA -0.147 4.838 4.350 1.059 0.000 0.267 270 T C 1.796 176.281 174.700 -0.359 0.000 1.039 270 T CA 1.751 63.676 62.100 -0.292 0.000 1.142 270 T CB -0.284 68.306 68.868 -0.463 0.000 0.866 270 T HN 0.767 nan 8.240 nan 0.000 0.444 271 Q N 0.271 119.945 119.800 -0.209 0.000 2.084 271 Q HA -0.152 4.823 4.340 1.059 0.000 0.202 271 Q C 2.245 178.229 176.000 -0.027 0.000 0.978 271 Q CA 1.709 57.447 55.803 -0.108 0.000 0.844 271 Q CB -0.237 28.470 28.738 -0.052 0.000 0.898 271 Q HN 0.439 nan 8.270 nan 0.000 0.426 272 T N 0.814 115.379 114.554 0.018 0.000 2.746 272 T HA -0.156 4.830 4.350 1.059 0.000 0.267 272 T C 1.274 175.997 174.700 0.038 0.000 1.039 272 T CA 1.322 63.477 62.100 0.091 0.000 1.142 272 T CB -0.434 68.543 68.868 0.182 0.000 0.866 272 T HN 0.368 nan 8.240 nan 0.000 0.444 273 F N 1.690 121.525 119.950 -0.192 0.000 2.084 273 F HA 0.004 5.166 4.527 1.058 0.000 0.296 273 F C 1.762 177.494 175.800 -0.113 0.000 1.111 273 F CA 0.658 58.357 58.000 -0.502 0.000 1.224 273 F CB -0.836 37.988 39.000 -0.292 0.000 0.991 273 F HN 0.049 nan 8.300 nan 0.000 0.471 274 F N 1.453 121.085 119.950 -0.531 0.000 2.126 274 F HA -0.233 4.929 4.527 1.058 0.000 0.299 274 F C 2.391 177.959 175.800 -0.387 0.000 1.096 274 F CA 1.432 59.111 58.000 -0.534 0.000 1.255 274 F CB -1.688 37.154 39.000 -0.265 0.000 0.997 274 F HN 0.083 nan 8.300 nan 0.000 0.479 275 N N 0.224 118.885 118.700 -0.065 0.000 2.120 275 N HA -0.135 5.241 4.740 1.059 0.000 0.188 275 N C 2.051 177.463 175.510 -0.164 0.000 1.024 275 N CA 1.529 54.514 53.050 -0.108 0.000 0.852 275 N CB -0.754 37.708 38.487 -0.041 0.000 1.003 275 N HN 0.241 nan 8.380 nan 0.000 0.424 276 A N 0.113 122.832 122.820 -0.170 0.000 1.930 276 A HA -0.081 4.874 4.320 1.059 0.000 0.217 276 A C 2.089 179.567 177.584 -0.177 0.000 1.175 276 A CA 0.734 52.687 52.037 -0.141 0.000 0.627 276 A CB -0.804 18.088 19.000 -0.180 0.000 0.815 276 A HN 0.271 nan 8.150 nan 0.000 0.443 277 F N 0.578 120.265 119.950 -0.438 0.000 2.146 277 F HA -0.124 5.037 4.527 1.056 0.000 0.298 277 F C 2.240 177.752 175.800 -0.481 0.000 1.096 277 F CA 1.796 59.549 58.000 -0.413 0.000 1.275 277 F CB -0.226 38.393 39.000 -0.636 0.000 1.008 277 F HN 0.028 nan 8.300 nan 0.000 0.480 278 V N 0.246 119.775 119.914 -0.641 0.000 2.343 278 V HA -0.296 4.460 4.120 1.059 0.000 0.247 278 V C 2.372 178.080 176.094 -0.643 0.000 1.051 278 V CA 2.238 63.913 62.300 -1.041 0.000 1.036 278 V CB -0.713 30.471 31.823 -1.065 0.000 0.654 278 V HN 0.395 nan 8.190 nan 0.000 0.451 279 E N 0.167 120.135 120.200 -0.387 0.000 2.051 279 E HA -0.225 4.761 4.350 1.059 0.000 0.192 279 E C 2.244 178.736 176.600 -0.180 0.000 0.991 279 E CA 1.416 57.685 56.400 -0.219 0.000 0.799 279 E CB -0.227 29.399 29.700 -0.123 0.000 0.748 279 E HN 0.566 nan 8.360 nan 0.000 0.449 280 A N 0.718 123.417 122.820 -0.202 0.000 1.930 280 A HA -0.147 4.808 4.320 1.059 0.000 0.217 280 A C 2.155 179.627 177.584 -0.186 0.000 1.175 280 A CA 1.216 53.173 52.037 -0.134 0.000 0.627 280 A CB -0.332 18.620 19.000 -0.079 0.000 0.815 280 A HN 0.264 nan 8.150 nan 0.000 0.443 281 M N -0.027 119.342 119.600 -0.384 0.000 2.117 281 M HA -0.131 4.984 4.480 1.059 0.000 0.262 281 M C 1.312 177.599 176.300 -0.021 0.000 1.065 281 M CA 1.491 56.633 55.300 -0.264 0.000 1.114 281 M CB -1.303 31.058 32.600 -0.397 0.000 1.361 281 M HN 0.332 nan 8.290 nan 0.000 0.408 282 D N -0.427 119.948 120.400 -0.040 0.000 2.178 282 D HA -0.083 5.193 4.640 1.059 0.000 0.202 282 D C 2.172 178.487 176.300 0.027 0.000 0.974 282 D CA 0.910 54.944 54.000 0.055 0.000 0.841 282 D CB -0.161 40.663 40.800 0.040 0.000 0.953 282 D HN 0.321 nan 8.370 nan 0.000 0.478 283 R N -0.095 120.399 120.500 -0.011 0.000 2.075 283 R HA 0.017 4.992 4.340 1.059 0.000 0.232 283 R C 2.329 178.630 176.300 0.001 0.000 1.126 283 R CA 0.805 56.903 56.100 -0.004 0.000 0.963 283 R CB -0.223 30.075 30.300 -0.003 0.000 0.858 283 R HN 0.184 nan 8.270 nan 0.000 0.435 284 M N -0.112 119.495 119.600 0.012 0.000 2.159 284 M HA -0.061 5.055 4.480 1.059 0.000 0.263 284 M C 1.786 178.094 176.300 0.014 0.000 1.063 284 M CA 2.005 57.315 55.300 0.017 0.000 1.110 284 M CB -0.104 32.535 32.600 0.065 0.000 1.374 284 M HN 0.242 nan 8.290 nan 0.000 0.411 285 G N -0.093 108.753 108.800 0.077 0.000 2.679 285 G HA2 -0.181 4.415 3.960 1.059 0.000 0.212 285 G HA3 -0.181 4.415 3.960 1.059 0.000 0.212 285 G C 1.072 176.007 174.900 0.058 0.000 1.137 285 G CA 0.452 45.629 45.100 0.128 0.000 0.787 285 G HN 0.636 nan 8.290 nan 0.000 0.534 286 N N -0.000 118.711 118.700 0.018 0.000 2.230 286 N HA 0.151 5.526 4.740 1.059 0.000 0.202 286 N C 0.035 175.525 175.510 -0.034 0.000 1.119 286 N CA -0.329 52.717 53.050 -0.007 0.000 0.851 286 N CB 0.178 38.661 38.487 -0.006 0.000 0.990 286 N HN 0.160 nan 8.380 nan 0.000 0.497 287 I N 2.288 122.827 120.570 -0.051 0.000 2.517 287 I HA -0.073 4.732 4.170 1.059 0.000 0.285 287 I C 0.642 176.708 176.117 -0.085 0.000 1.106 287 I CA 0.059 61.306 61.300 -0.089 0.000 1.402 287 I CB 0.609 38.525 38.000 -0.140 0.000 1.399 287 I HN 0.206 nan 8.210 nan 0.000 0.535 288 T N 4.531 119.034 114.554 -0.086 0.000 3.213 288 T HA -0.127 4.859 4.350 1.059 0.000 0.427 288 T C -1.967 172.692 174.700 -0.068 0.000 0.772 288 T CA -0.703 61.349 62.100 -0.082 0.000 2.150 288 T CB -1.840 66.963 68.868 -0.108 0.000 1.655 288 T HN 0.470 nan 8.240 nan 0.000 0.584 289 P HA 0.495 nan 4.420 nan 0.000 0.277 289 P C 0.212 177.486 177.300 -0.042 0.000 1.240 289 P CA -0.912 62.161 63.100 -0.045 0.000 0.798 289 P CB 1.016 32.687 31.700 -0.048 0.000 0.979 290 L N 2.211 123.414 121.223 -0.033 0.000 2.292 290 L HA 0.425 5.400 4.340 1.059 0.000 0.284 290 L C 1.212 178.058 176.870 -0.040 0.000 1.065 290 L CA -0.030 54.796 54.840 -0.024 0.000 0.806 290 L CB 1.170 43.227 42.059 -0.005 0.000 1.175 290 L HN 0.561 nan 8.230 nan 0.000 0.431 291 T N -1.003 113.529 114.554 -0.037 0.000 2.804 291 T HA 0.778 5.763 4.350 1.059 0.000 0.290 291 T C 0.547 175.239 174.700 -0.014 0.000 1.099 291 T CA -0.043 62.026 62.100 -0.051 0.000 1.011 291 T CB 1.798 70.628 68.868 -0.064 0.000 1.291 291 T HN 0.844 nan 8.240 nan 0.000 0.523 292 G N 1.259 110.062 108.800 0.005 0.000 2.620 292 G HA2 -0.355 4.240 3.960 1.059 0.000 0.315 292 G HA3 -0.355 4.240 3.960 1.059 0.000 0.315 292 G C 0.972 175.900 174.900 0.046 0.000 1.179 292 G CA 1.937 47.060 45.100 0.038 0.000 0.971 292 G HN 2.074 nan 8.290 nan 0.000 0.544 293 T N -0.921 113.653 114.554 0.033 0.000 3.054 293 T HA 0.476 5.462 4.350 1.059 0.000 0.255 293 T C 0.791 175.508 174.700 0.028 0.000 1.035 293 T CA 0.958 63.079 62.100 0.035 0.000 0.941 293 T CB 0.283 69.169 68.868 0.030 0.000 1.026 293 T HN 0.747 nan 8.240 nan 0.000 0.533 294 Q N 1.554 121.366 119.800 0.020 0.000 2.332 294 Q HA 0.501 5.477 4.340 1.059 0.000 0.263 294 Q C 1.089 177.101 176.000 0.021 0.000 0.979 294 Q CA 0.318 56.131 55.803 0.017 0.000 0.885 294 Q CB 0.729 29.472 28.738 0.007 0.000 1.218 294 Q HN 0.582 nan 8.270 nan 0.000 0.405 295 G N 1.785 110.600 108.800 0.024 0.000 2.645 295 G HA2 -0.282 4.313 3.960 1.059 0.000 0.246 295 G HA3 -0.282 4.313 3.960 1.059 0.000 0.246 295 G C -0.694 174.227 174.900 0.034 0.000 1.322 295 G CA -0.052 45.065 45.100 0.029 0.000 0.898 295 G HN 0.678 nan 8.290 nan 0.000 0.573 296 Q N -1.695 118.128 119.800 0.038 0.000 2.882 296 Q HA 0.755 5.731 4.340 1.059 0.000 0.315 296 Q C -0.520 175.513 176.000 0.055 0.000 1.004 296 Q CA -1.116 54.714 55.803 0.045 0.000 0.777 296 Q CB 1.897 30.659 28.738 0.040 0.000 1.506 296 Q HN 0.574 nan 8.270 nan 0.000 0.489 297 I N 1.616 122.222 120.570 0.061 0.000 2.361 297 I HA 0.290 5.095 4.170 1.059 0.000 0.282 297 I C -0.157 175.991 176.117 0.053 0.000 1.075 297 I CA -0.446 60.897 61.300 0.071 0.000 1.205 297 I CB 0.605 38.659 38.000 0.090 0.000 1.406 297 I HN 0.404 nan 8.210 nan 0.000 0.481 298 R N 3.558 124.086 120.500 0.048 0.000 2.538 298 R HA 0.021 4.997 4.340 1.059 0.000 0.282 298 R C 0.578 176.898 176.300 0.033 0.000 1.009 298 R CA -0.086 56.038 56.100 0.040 0.000 1.063 298 R CB 0.717 31.042 30.300 0.041 0.000 0.945 298 R HN 0.536 nan 8.270 nan 0.000 0.414 299 L N 2.674 123.914 121.223 0.027 0.000 2.202 299 L HA 0.057 5.032 4.340 1.059 0.000 0.205 299 L C 0.761 177.642 176.870 0.018 0.000 1.083 299 L CA 1.281 56.133 54.840 0.020 0.000 0.790 299 L CB -0.463 41.606 42.059 0.017 0.000 0.942 299 L HN 0.557 nan 8.230 nan 0.000 0.452 300 N N -0.942 117.771 118.700 0.021 0.000 2.479 300 N HA 0.082 5.458 4.740 1.059 0.000 0.261 300 N C 0.674 176.201 175.510 0.028 0.000 0.979 300 N CA -0.337 52.725 53.050 0.020 0.000 0.930 300 N CB 1.391 39.887 38.487 0.015 0.000 1.172 300 N HN 0.100 nan 8.380 nan 0.000 0.499 301 C N 2.629 121.950 119.300 0.035 0.000 2.422 301 C HA 0.028 5.123 4.460 1.059 0.000 0.286 301 C C 2.057 177.072 174.990 0.043 0.000 1.412 301 C CA 0.139 59.184 59.018 0.047 0.000 1.786 301 C CB -0.927 26.851 27.740 0.063 0.000 1.835 301 C HN 0.679 nan 8.230 nan 0.000 0.533 302 R N 0.262 120.778 120.500 0.028 0.000 2.200 302 R HA 0.203 5.178 4.340 1.059 0.000 0.208 302 R C 0.120 176.431 176.300 0.019 0.000 1.033 302 R CA 0.575 56.680 56.100 0.008 0.000 1.000 302 R CB 0.146 30.439 30.300 -0.012 0.000 0.906 302 R HN 0.366 nan 8.270 nan 0.000 0.462 303 V N 0.700 120.630 119.914 0.027 0.000 2.876 303 V HA 0.236 4.991 4.120 1.059 0.000 0.312 303 V C -0.067 176.055 176.094 0.047 0.000 1.085 303 V CA -1.014 61.306 62.300 0.034 0.000 0.945 303 V CB 2.590 34.419 31.823 0.010 0.000 1.017 303 V HN -0.220 nan 8.190 nan 0.000 0.428 304 V N 3.187 123.142 119.914 0.068 0.000 2.811 304 V HA 0.179 4.934 4.120 1.059 0.000 0.302 304 V C 0.483 176.602 176.094 0.040 0.000 1.063 304 V CA -0.615 61.722 62.300 0.062 0.000 1.088 304 V CB 0.915 32.791 31.823 0.088 0.000 0.982 304 V HN 0.897 nan 8.190 nan 0.000 0.485 305 N N 2.424 121.145 118.700 0.035 0.000 2.454 305 N HA 0.189 5.565 4.740 1.059 0.000 0.254 305 N C 0.083 175.607 175.510 0.023 0.000 1.228 305 N CA 0.040 53.106 53.050 0.026 0.000 0.900 305 N CB 0.898 39.401 38.487 0.027 0.000 1.089 305 N HN 0.911 nan 8.380 nan 0.000 0.449 306 S N 0.000 115.710 115.700 0.016 0.000 2.498 306 S HA 0.000 5.105 4.470 1.059 0.000 0.327 306 S CA 0.000 58.208 58.200 0.012 0.000 1.107 306 S CB 0.000 63.203 63.200 0.006 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517