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 3jwz_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPXXXXXXXX DATA SEQUENCE XXXPPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RNLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 67 G C 0.000 174.829 174.900 -0.118 0.000 0.946 67 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 68 P HA 0.348 nan 4.420 nan 0.000 0.267 68 P C -0.297 176.937 177.300 -0.109 0.000 1.205 68 P CA -0.006 62.940 63.100 -0.257 0.000 0.765 68 P CB 1.090 32.361 31.700 -0.715 0.000 0.828 69 K N 3.423 123.710 120.400 -0.189 0.000 3.216 69 K HA 0.216 4.541 4.320 0.007 0.000 0.277 69 K C -0.932 175.292 176.600 -0.627 0.000 1.246 69 K CA -0.060 56.021 56.287 -0.344 0.000 1.227 69 K CB -0.980 31.282 32.500 -0.396 0.000 1.487 69 K HN 0.420 nan 8.250 nan 0.000 0.341 70 F N -0.341 119.626 119.950 0.029 0.000 2.613 70 F HA 0.317 4.848 4.527 0.008 0.000 0.310 70 F C -2.019 173.882 175.800 0.169 0.000 1.085 70 F CA -2.512 55.531 58.000 0.072 0.000 0.945 70 F CB 1.338 40.382 39.000 0.073 0.000 1.298 70 F HN -0.002 nan 8.300 nan 0.000 0.455 71 P HA -0.028 nan 4.420 nan 0.000 0.260 71 P C -0.732 176.689 177.300 0.202 0.000 1.172 71 P CA 0.061 63.282 63.100 0.203 0.000 0.760 71 P CB 0.415 32.203 31.700 0.146 0.000 0.773 72 R N 3.165 123.720 120.500 0.091 0.000 2.308 72 R HA 0.385 4.729 4.340 0.007 0.000 0.305 72 R C -1.318 174.885 176.300 -0.160 0.000 1.053 72 R CA -0.457 55.498 56.100 -0.243 0.000 0.957 72 R CB 0.524 30.696 30.300 -0.214 0.000 1.022 72 R HN 0.224 nan 8.270 nan 0.000 0.461 73 V N 5.150 124.925 119.914 -0.232 0.000 2.444 73 V HA 0.329 4.453 4.120 0.007 0.000 0.294 73 V C -0.372 175.644 176.094 -0.131 0.000 1.022 73 V CA -0.771 61.471 62.300 -0.096 0.000 0.850 73 V CB 1.457 33.259 31.823 -0.034 0.000 0.992 73 V HN 0.750 nan 8.190 nan 0.000 0.426 74 K N 3.999 124.346 120.400 -0.088 0.000 2.207 74 K HA 0.432 4.756 4.320 0.007 0.000 0.255 74 K C -0.423 176.118 176.600 -0.099 0.000 0.941 74 K CA -0.649 55.513 56.287 -0.209 0.000 0.825 74 K CB 1.383 33.601 32.500 -0.469 0.000 1.119 74 K HN 0.719 nan 8.250 nan 0.000 0.430 75 N N 4.061 122.695 118.700 -0.111 0.000 2.422 75 N HA 0.080 4.825 4.740 0.007 0.000 0.266 75 N C -0.336 175.156 175.510 -0.029 0.000 1.007 75 N CA -0.298 52.779 53.050 0.046 0.000 0.941 75 N CB 0.520 39.053 38.487 0.076 0.000 1.115 75 N HN 0.698 nan 8.380 nan 0.000 0.492 76 W N 2.226 123.605 121.300 0.133 0.000 2.905 76 W HA 0.161 4.825 4.660 0.007 0.000 0.251 76 W C 2.083 178.635 176.519 0.056 0.000 1.305 76 W CA -0.156 57.251 57.345 0.104 0.000 1.465 76 W CB 0.294 29.840 29.460 0.143 0.000 1.122 76 W HN 0.677 nan 8.180 nan 0.000 0.659 77 E N 0.588 120.920 120.200 0.220 0.000 2.028 77 E HA -0.141 4.213 4.350 0.007 0.000 0.190 77 E C 1.689 178.313 176.600 0.040 0.000 0.984 77 E CA 1.180 57.608 56.400 0.048 0.000 0.800 77 E CB -0.266 29.438 29.700 0.007 0.000 0.758 77 E HN 0.243 nan 8.360 nan 0.000 0.448 78 L N -0.921 120.326 121.223 0.039 0.000 2.554 78 L HA 0.304 4.649 4.340 0.007 0.000 0.225 78 L C 1.471 178.322 176.870 -0.032 0.000 1.104 78 L CA 0.388 55.233 54.840 0.007 0.000 0.866 78 L CB 0.577 42.646 42.059 0.016 0.000 1.047 78 L HN 0.431 nan 8.230 nan 0.000 0.468 79 G N 0.607 109.362 108.800 -0.075 0.000 2.148 79 G HA2 -0.302 3.662 3.960 0.007 0.000 0.254 79 G HA3 -0.302 3.662 3.960 0.007 0.000 0.254 79 G C 0.344 175.146 174.900 -0.162 0.000 0.981 79 G CA 0.435 45.443 45.100 -0.154 0.000 0.670 79 G HN 0.465 nan 8.290 nan 0.000 0.528 80 S N -0.297 115.328 115.700 -0.125 0.000 2.616 80 S HA 0.841 5.315 4.470 0.007 0.000 0.277 80 S C -0.085 174.429 174.600 -0.144 0.000 1.234 80 S CA -0.911 57.225 58.200 -0.107 0.000 1.028 80 S CB 2.325 65.490 63.200 -0.059 0.000 0.988 80 S HN 0.429 nan 8.310 nan 0.000 0.522 81 I N 2.186 122.673 120.570 -0.138 0.000 2.545 81 I HA 0.560 4.734 4.170 0.007 0.000 0.292 81 I C 0.209 176.214 176.117 -0.186 0.000 1.040 81 I CA -0.148 61.032 61.300 -0.199 0.000 1.068 81 I CB 1.742 39.620 38.000 -0.202 0.000 1.251 81 I HN 1.085 nan 8.210 nan 0.000 0.424 82 T N 2.280 116.678 114.554 -0.260 0.000 2.883 82 T HA 0.699 5.054 4.350 0.007 0.000 0.296 82 T C -1.249 173.211 174.700 -0.400 0.000 1.117 82 T CA -0.680 61.296 62.100 -0.206 0.000 1.006 82 T CB 1.821 70.640 68.868 -0.082 0.000 1.191 82 T HN 0.221 nan 8.240 nan 0.000 0.508 83 Y N 0.497 120.791 120.300 -0.011 0.000 2.352 83 Y HA 0.461 5.016 4.550 0.007 0.000 0.339 83 Y C 0.253 176.126 175.900 -0.046 0.000 0.992 83 Y CA -1.013 57.090 58.100 0.005 0.000 1.100 83 Y CB 1.430 39.907 38.460 0.029 0.000 1.192 83 Y HN 0.696 nan 8.280 nan 0.000 0.458 84 D N 2.239 122.710 120.400 0.119 0.000 2.365 84 D HA 0.044 4.688 4.640 0.007 0.000 0.237 84 D C 0.779 177.044 176.300 -0.057 0.000 1.190 84 D CA 0.140 54.166 54.000 0.043 0.000 0.867 84 D CB 1.116 41.977 40.800 0.102 0.000 1.050 84 D HN 0.797 nan 8.370 nan 0.000 0.491 85 T N 1.151 115.542 114.554 -0.272 0.000 3.044 85 T HA -0.056 4.299 4.350 0.007 0.000 0.250 85 T C 1.827 176.378 174.700 -0.248 0.000 1.081 85 T CA -0.235 61.517 62.100 -0.581 0.000 1.040 85 T CB 0.096 68.460 68.868 -0.840 0.000 0.962 85 T HN 0.263 nan 8.240 nan 0.000 0.506 86 L N 2.513 123.651 121.223 -0.142 0.000 2.093 86 L HA 0.044 4.388 4.340 0.007 0.000 0.208 86 L C 2.652 179.413 176.870 -0.181 0.000 1.085 86 L CA 1.348 56.144 54.840 -0.074 0.000 0.755 86 L CB -1.072 41.021 42.059 0.056 0.000 0.904 86 L HN 0.649 nan 8.230 nan 0.000 0.435 87 C N -1.124 117.891 119.300 -0.476 0.000 2.409 87 C HA -0.015 4.449 4.460 0.007 0.000 0.288 87 C C 2.764 177.543 174.990 -0.352 0.000 1.395 87 C CA 0.205 58.650 59.018 -0.956 0.000 1.792 87 C CB -2.364 24.749 27.740 -1.046 0.000 1.847 87 C HN 0.594 nan 8.230 nan 0.000 0.534 88 A N -0.148 122.602 122.820 -0.116 0.000 2.125 88 A HA -0.089 4.235 4.320 0.007 0.000 0.219 88 A C 2.222 179.800 177.584 -0.009 0.000 1.156 88 A CA 1.462 53.501 52.037 0.004 0.000 0.671 88 A CB -0.407 18.675 19.000 0.137 0.000 0.794 88 A HN 0.671 nan 8.150 nan 0.000 0.459 89 Q N -0.133 119.651 119.800 -0.026 0.000 2.425 89 Q HA 0.101 4.445 4.340 0.007 0.000 0.204 89 Q C 0.804 176.827 176.000 0.038 0.000 0.933 89 Q CA 0.297 56.110 55.803 0.017 0.000 0.939 89 Q CB -0.302 28.456 28.738 0.033 0.000 1.044 89 Q HN 0.509 nan 8.270 nan 0.000 0.513 90 S N 0.937 116.649 115.700 0.020 0.000 2.533 90 S HA 0.027 4.501 4.470 0.007 0.000 0.282 90 S C 0.750 175.382 174.600 0.053 0.000 1.304 90 S CA 0.112 58.355 58.200 0.072 0.000 1.063 90 S CB 0.437 63.688 63.200 0.085 0.000 0.881 90 S HN 0.100 nan 8.310 nan 0.000 0.493 91 Q N 2.040 121.878 119.800 0.063 0.000 2.149 91 Q HA 0.229 4.573 4.340 0.007 0.000 0.221 91 Q C -0.547 175.481 176.000 0.047 0.000 0.807 91 Q CA -0.017 55.815 55.803 0.049 0.000 1.000 91 Q CB 0.958 29.725 28.738 0.049 0.000 1.157 91 Q HN 0.783 nan 8.270 nan 0.000 0.487 92 Q N 1.213 121.047 119.800 0.056 0.000 2.330 92 Q HA 0.263 4.607 4.340 0.007 0.000 0.269 92 Q C -1.395 174.639 176.000 0.057 0.000 1.022 92 Q CA -0.347 55.485 55.803 0.049 0.000 0.796 92 Q CB 1.219 29.984 28.738 0.044 0.000 1.271 92 Q HN -0.165 nan 8.270 nan 0.000 0.450 93 D N 2.769 123.197 120.400 0.046 0.000 2.350 93 D HA 0.366 5.011 4.640 0.007 0.000 0.249 93 D C 0.298 176.628 176.300 0.050 0.000 1.119 93 D CA 0.289 54.318 54.000 0.047 0.000 0.886 93 D CB 1.301 42.122 40.800 0.035 0.000 1.195 93 D HN 0.701 nan 8.370 nan 0.000 0.437 94 G N 1.324 110.159 108.800 0.059 0.000 2.509 94 G HA2 0.327 4.292 3.960 0.007 0.000 0.269 94 G HA3 0.327 4.292 3.960 0.007 0.000 0.269 94 G C -1.486 173.441 174.900 0.045 0.000 1.416 94 G CA -0.589 44.544 45.100 0.055 0.000 1.052 94 G HN 0.381 nan 8.290 nan 0.000 0.542 95 P HA 0.231 nan 4.420 nan 0.000 0.261 95 P C -0.072 177.248 177.300 0.033 0.000 1.268 95 P CA -0.182 62.939 63.100 0.035 0.000 0.833 95 P CB 0.118 31.838 31.700 0.034 0.000 1.231 96 C N 0.842 120.164 119.300 0.038 0.000 2.405 96 C HA 0.641 5.105 4.460 0.007 0.000 0.365 96 C C 1.018 176.025 174.990 0.028 0.000 1.233 96 C CA 0.089 59.127 59.018 0.034 0.000 2.230 96 C CB 1.110 28.875 27.740 0.041 0.000 2.443 96 C HN 0.370 nan 8.230 nan 0.000 0.556 97 T N -0.486 114.081 114.554 0.022 0.000 2.907 97 T HA 0.459 4.813 4.350 0.007 0.000 0.290 97 T C -2.267 172.442 174.700 0.015 0.000 1.066 97 T CA -1.306 60.804 62.100 0.017 0.000 1.012 97 T CB 1.303 70.179 68.868 0.013 0.000 1.184 97 T HN 0.284 nan 8.240 nan 0.000 0.522 98 P HA 0.011 nan 4.420 nan 0.000 0.219 98 P C 1.437 178.741 177.300 0.007 0.000 1.146 98 P CA 0.885 63.990 63.100 0.009 0.000 0.808 98 P CB 0.113 31.816 31.700 0.006 0.000 0.779 99 R N -0.832 119.672 120.500 0.007 0.000 2.090 99 R HA 0.028 4.372 4.340 0.007 0.000 0.228 99 R C 0.872 177.175 176.300 0.005 0.000 1.110 99 R CA 0.797 56.901 56.100 0.005 0.000 0.973 99 R CB -0.034 30.269 30.300 0.005 0.000 0.869 99 R HN 0.205 nan 8.270 nan 0.000 0.440 100 R N 0.013 120.518 120.500 0.008 0.000 2.566 100 R HA 0.146 4.491 4.340 0.007 0.000 0.271 100 R C -1.579 174.728 176.300 0.013 0.000 1.071 100 R CA -0.718 55.387 56.100 0.008 0.000 0.915 100 R CB 0.315 30.620 30.300 0.008 0.000 1.228 100 R HN 0.025 nan 8.270 nan 0.000 0.449 101 C N 4.243 123.550 119.300 0.011 0.000 2.394 101 C HA 0.488 4.952 4.460 0.007 0.000 0.362 101 C C 0.412 175.415 174.990 0.022 0.000 1.268 101 C CA -0.528 58.500 59.018 0.017 0.000 1.828 101 C CB -0.749 26.997 27.740 0.010 0.000 2.442 101 C HN 0.693 nan 8.230 nan 0.000 0.549 102 L N 6.155 127.397 121.223 0.031 0.000 2.965 102 L HA 0.344 4.688 4.340 0.007 0.000 0.254 102 L C 2.014 178.914 176.870 0.051 0.000 1.220 102 L CA 0.733 55.594 54.840 0.036 0.000 1.023 102 L CB -0.151 41.927 42.059 0.032 0.000 1.355 102 L HN 1.032 nan 8.230 nan 0.000 0.545 103 G N -0.750 108.084 108.800 0.057 0.000 2.498 103 G HA2 -0.231 3.734 3.960 0.007 0.000 0.219 103 G HA3 -0.231 3.734 3.960 0.007 0.000 0.219 103 G C 1.433 176.402 174.900 0.115 0.000 1.119 103 G CA 1.062 46.210 45.100 0.081 0.000 0.766 103 G HN 0.513 nan 8.290 nan 0.000 0.552 104 S N -0.357 115.406 115.700 0.105 0.000 2.575 104 S HA 0.358 4.832 4.470 0.007 0.000 0.215 104 S C 0.739 175.421 174.600 0.137 0.000 0.966 104 S CA -0.577 57.705 58.200 0.136 0.000 0.911 104 S CB -0.132 63.127 63.200 0.098 0.000 0.780 104 S HN 0.139 nan 8.310 nan 0.000 0.514 105 L N 1.995 123.282 121.223 0.107 0.000 2.331 105 L HA 0.290 4.635 4.340 0.007 0.000 0.278 105 L C 1.421 178.358 176.870 0.112 0.000 1.106 105 L CA -0.636 54.257 54.840 0.088 0.000 0.824 105 L CB 1.099 43.189 42.059 0.050 0.000 1.142 105 L HN 0.010 nan 8.230 nan 0.000 0.443 106 V N 4.365 124.352 119.914 0.122 0.000 2.307 106 V HA -0.152 3.973 4.120 0.007 0.000 0.245 106 V C 0.767 176.837 176.094 -0.041 0.000 1.045 106 V CA 1.369 63.751 62.300 0.137 0.000 1.024 106 V CB -0.297 31.620 31.823 0.157 0.000 0.651 106 V HN 0.534 nan 8.190 nan 0.000 0.449 107 L N 1.780 122.963 121.223 -0.065 0.000 2.377 107 L HA 0.508 4.852 4.340 0.007 0.000 0.270 107 L C -2.344 174.509 176.870 -0.029 0.000 0.991 107 L CA -1.287 53.491 54.840 -0.103 0.000 0.851 107 L CB 1.317 43.277 42.059 -0.165 0.000 1.218 107 L HN 0.195 nan 8.230 nan 0.000 0.420 121 P HA 0.376 nan 4.420 nan 0.000 0.275 121 P C 0.335 177.641 177.300 0.010 0.000 1.227 121 P CA -0.314 62.789 63.100 0.006 0.000 0.781 121 P CB 0.935 32.638 31.700 0.005 0.000 0.906 122 A N 3.066 125.892 122.820 0.009 0.000 1.948 122 A HA -0.241 4.083 4.320 0.007 0.000 0.220 122 A C 1.990 179.579 177.584 0.008 0.000 1.177 122 A CA 1.857 53.901 52.037 0.011 0.000 0.636 122 A CB -0.782 18.223 19.000 0.007 0.000 0.815 122 A HN 0.647 nan 8.150 nan 0.000 0.449 123 E N -0.910 119.294 120.200 0.006 0.000 2.031 123 E HA -0.210 4.144 4.350 0.007 0.000 0.193 123 E C 2.247 178.852 176.600 0.010 0.000 0.994 123 E CA 1.587 57.990 56.400 0.005 0.000 0.800 123 E CB -0.269 29.434 29.700 0.004 0.000 0.752 123 E HN 0.632 nan 8.360 nan 0.000 0.447 124 Q N 0.500 120.308 119.800 0.013 0.000 2.084 124 Q HA -0.077 4.267 4.340 0.007 0.000 0.202 124 Q C 2.039 178.056 176.000 0.027 0.000 0.978 124 Q CA 1.181 56.995 55.803 0.018 0.000 0.844 124 Q CB -0.275 28.473 28.738 0.016 0.000 0.898 124 Q HN 0.379 nan 8.270 nan 0.000 0.426 125 L N -0.782 120.459 121.223 0.030 0.000 2.056 125 L HA -0.145 4.200 4.340 0.007 0.000 0.207 125 L C 1.903 178.800 176.870 0.045 0.000 1.078 125 L CA 0.853 55.724 54.840 0.052 0.000 0.749 125 L CB -0.254 41.841 42.059 0.060 0.000 0.901 125 L HN 0.324 nan 8.230 nan 0.000 0.433 126 L N -0.322 120.908 121.223 0.012 0.000 2.046 126 L HA -0.194 4.150 4.340 0.007 0.000 0.208 126 L C 2.905 179.768 176.870 -0.012 0.000 1.077 126 L CA 2.171 56.996 54.840 -0.025 0.000 0.747 126 L CB -0.712 41.331 42.059 -0.028 0.000 0.896 126 L HN 0.532 nan 8.230 nan 0.000 0.432 127 S N -1.983 113.724 115.700 0.011 0.000 2.402 127 S HA -0.219 4.255 4.470 0.007 0.000 0.229 127 S C 1.893 176.524 174.600 0.053 0.000 1.021 127 S CA 0.948 59.163 58.200 0.025 0.000 0.974 127 S CB -0.504 62.710 63.200 0.024 0.000 0.800 127 S HN 0.575 nan 8.310 nan 0.000 0.484 128 Q N 0.925 120.764 119.800 0.065 0.000 2.119 128 Q HA 0.041 4.386 4.340 0.007 0.000 0.201 128 Q C 2.596 178.689 176.000 0.155 0.000 0.972 128 Q CA 1.394 57.258 55.803 0.101 0.000 0.847 128 Q CB -0.496 28.295 28.738 0.089 0.000 0.903 128 Q HN 0.788 nan 8.270 nan 0.000 0.433 129 A N 1.165 124.056 122.820 0.117 0.000 1.873 129 A HA -0.189 4.135 4.320 0.007 0.000 0.215 129 A C 1.975 179.627 177.584 0.114 0.000 1.186 129 A CA 1.199 53.297 52.037 0.101 0.000 0.616 129 A CB -0.410 18.435 19.000 -0.259 0.000 0.823 129 A HN 0.212 nan 8.150 nan 0.000 0.442 130 R N -0.531 119.997 120.500 0.046 0.000 2.103 130 R HA -0.210 4.135 4.340 0.007 0.000 0.242 130 R C 2.039 178.412 176.300 0.122 0.000 1.142 130 R CA 1.852 57.987 56.100 0.060 0.000 0.960 130 R CB -0.535 29.780 30.300 0.025 0.000 0.858 130 R HN 0.748 nan 8.270 nan 0.000 0.439 131 D N -0.014 120.467 120.400 0.135 0.000 2.097 131 D HA -0.200 4.444 4.640 0.007 0.000 0.195 131 D C 1.711 178.131 176.300 0.200 0.000 0.989 131 D CA 0.960 55.048 54.000 0.148 0.000 0.827 131 D CB -0.090 40.791 40.800 0.136 0.000 0.966 131 D HN 0.150 nan 8.370 nan 0.000 0.456 132 F N 0.880 120.918 119.950 0.146 0.000 2.102 132 F HA -0.115 4.415 4.527 0.006 0.000 0.298 132 F C 1.938 177.879 175.800 0.236 0.000 1.105 132 F CA 1.126 59.250 58.000 0.207 0.000 1.239 132 F CB -0.252 38.881 39.000 0.221 0.000 0.991 132 F HN -0.011 nan 8.300 nan 0.000 0.474 133 I N 1.114 121.724 120.570 0.065 0.000 2.163 133 I HA -0.335 3.840 4.170 0.007 0.000 0.243 133 I C 2.023 178.177 176.117 0.062 0.000 1.085 133 I CA 1.359 62.694 61.300 0.058 0.000 1.347 133 I CB -1.723 36.411 38.000 0.224 0.000 1.044 133 I HN 0.244 nan 8.210 nan 0.000 0.408 134 N N 0.960 119.718 118.700 0.095 0.000 2.104 134 N HA -0.204 4.540 4.740 0.007 0.000 0.190 134 N C 1.824 177.270 175.510 -0.108 0.000 1.024 134 N CA 1.117 54.181 53.050 0.022 0.000 0.853 134 N CB -0.422 38.136 38.487 0.118 0.000 1.008 134 N HN 0.510 nan 8.380 nan 0.000 0.424 135 Q N -0.644 119.108 119.800 -0.079 0.000 2.096 135 Q HA -0.193 4.152 4.340 0.007 0.000 0.204 135 Q C 1.780 177.556 176.000 -0.374 0.000 0.982 135 Q CA 1.357 57.119 55.803 -0.069 0.000 0.850 135 Q CB -0.255 28.577 28.738 0.157 0.000 0.901 135 Q HN 0.494 nan 8.270 nan 0.000 0.422 136 Y N -0.193 119.636 120.300 -0.785 0.000 2.163 136 Y HA -0.252 4.302 4.550 0.006 0.000 0.288 136 Y C 1.666 177.023 175.900 -0.905 0.000 1.136 136 Y CA 1.445 58.796 58.100 -1.247 0.000 1.147 136 Y CB -0.399 37.387 38.460 -1.123 0.000 0.987 136 Y HN 0.062 nan 8.280 nan 0.000 0.509 137 Y N -0.415 119.472 120.300 -0.688 0.000 2.293 137 Y HA -0.175 4.380 4.550 0.008 0.000 0.291 137 Y C 2.761 178.328 175.900 -0.556 0.000 1.137 137 Y CA 1.644 59.329 58.100 -0.692 0.000 1.202 137 Y CB -0.455 37.512 38.460 -0.823 0.000 0.990 137 Y HN 0.078 nan 8.280 nan 0.000 0.537 138 S N -0.706 114.784 115.700 -0.350 0.000 2.383 138 S HA -0.192 4.283 4.470 0.007 0.000 0.227 138 S C 2.207 176.647 174.600 -0.266 0.000 1.026 138 S CA 1.375 59.434 58.200 -0.236 0.000 0.981 138 S CB -0.527 62.586 63.200 -0.144 0.000 0.818 138 S HN 0.617 nan 8.310 nan 0.000 0.472 139 S N 1.916 117.373 115.700 -0.405 0.000 2.481 139 S HA 0.009 4.484 4.470 0.007 0.000 0.231 139 S C 1.430 175.815 174.600 -0.358 0.000 0.996 139 S CA 0.689 58.700 58.200 -0.316 0.000 0.942 139 S CB -0.695 62.293 63.200 -0.354 0.000 0.768 139 S HN 0.713 nan 8.310 nan 0.000 0.520 140 I N -3.314 116.943 120.570 -0.522 0.000 3.974 140 I HA 0.449 4.623 4.170 0.007 0.000 0.334 140 I C -0.422 175.538 176.117 -0.260 0.000 1.437 140 I CA -0.668 60.382 61.300 -0.416 0.000 1.113 140 I CB 0.090 37.729 38.000 -0.601 0.000 1.063 140 I HN -0.154 nan 8.210 nan 0.000 0.400 141 K N 1.969 122.241 120.400 -0.214 0.000 3.150 141 K HA -0.154 4.170 4.320 0.007 0.000 0.267 141 K C -0.064 176.485 176.600 -0.084 0.000 1.028 141 K CA 0.449 56.662 56.287 -0.123 0.000 0.753 141 K CB -1.665 30.782 32.500 -0.089 0.000 1.288 141 K HN 0.551 nan 8.250 nan 0.000 0.473 142 R N -0.628 119.826 120.500 -0.075 0.000 2.642 142 R HA 0.129 4.473 4.340 0.007 0.000 0.435 142 R C -0.327 175.999 176.300 0.042 0.000 1.046 142 R CA -0.282 55.831 56.100 0.022 0.000 1.103 142 R CB 0.571 30.944 30.300 0.121 0.000 1.425 142 R HN 0.080 nan 8.270 nan 0.000 0.586 143 S N -0.043 115.647 115.700 -0.016 0.000 2.552 143 S HA 0.287 4.761 4.470 0.007 0.000 0.289 143 S C 1.381 176.074 174.600 0.155 0.000 1.304 143 S CA 1.161 59.387 58.200 0.044 0.000 1.063 143 S CB 0.854 64.059 63.200 0.009 0.000 0.848 143 S HN 0.669 nan 8.310 nan 0.000 0.499 144 G N 2.221 111.219 108.800 0.329 0.000 2.253 144 G HA2 -0.322 3.643 3.960 0.007 0.000 0.251 144 G HA3 -0.322 3.643 3.960 0.007 0.000 0.251 144 G C 0.363 175.269 174.900 0.011 0.000 0.998 144 G CA 0.225 45.373 45.100 0.081 0.000 0.621 144 G HN 1.269 nan 8.290 nan 0.000 0.524 145 S N 0.776 116.504 115.700 0.045 0.000 2.584 145 S HA 0.397 4.871 4.470 0.007 0.000 0.270 145 S C 1.668 176.238 174.600 -0.050 0.000 1.346 145 S CA 0.803 59.005 58.200 0.003 0.000 1.018 145 S CB 1.411 64.631 63.200 0.033 0.000 0.899 145 S HN 0.973 nan 8.310 nan 0.000 0.542 146 Q N 1.669 121.443 119.800 -0.043 0.000 2.167 146 Q HA -0.111 4.233 4.340 0.007 0.000 0.202 146 Q C 1.987 177.944 176.000 -0.071 0.000 0.970 146 Q CA 1.885 57.651 55.803 -0.061 0.000 0.855 146 Q CB -1.142 27.574 28.738 -0.037 0.000 0.911 146 Q HN 0.895 nan 8.270 nan 0.000 0.438 147 A N 1.522 124.318 122.820 -0.039 0.000 1.902 147 A HA -0.229 4.095 4.320 0.007 0.000 0.217 147 A C 2.116 179.553 177.584 -0.244 0.000 1.181 147 A CA 1.525 53.549 52.037 -0.022 0.000 0.623 147 A CB -1.198 17.876 19.000 0.123 0.000 0.818 147 A HN 0.734 nan 8.150 nan 0.000 0.443 148 H N -0.532 118.152 119.070 -0.643 0.000 2.319 148 H HA -0.114 4.447 4.556 0.008 0.000 0.299 148 H C 1.725 176.730 175.328 -0.538 0.000 1.092 148 H CA 1.410 56.782 56.048 -1.127 0.000 1.302 148 H CB 0.127 29.421 29.762 -0.781 0.000 1.373 148 H HN 0.483 nan 8.280 nan 0.000 0.497 149 E N 0.418 120.391 120.200 -0.378 0.000 2.216 149 E HA -0.107 4.247 4.350 0.007 0.000 0.192 149 E C 1.981 178.470 176.600 -0.186 0.000 0.988 149 E CA 0.477 56.681 56.400 -0.327 0.000 0.834 149 E CB 0.057 29.606 29.700 -0.253 0.000 0.772 149 E HN 0.683 nan 8.360 nan 0.000 0.479 150 E N 0.689 120.808 120.200 -0.135 0.000 2.107 150 E HA -0.140 4.215 4.350 0.007 0.000 0.191 150 E C 2.131 178.707 176.600 -0.039 0.000 0.982 150 E CA 0.567 56.927 56.400 -0.066 0.000 0.809 150 E CB 0.069 29.750 29.700 -0.031 0.000 0.756 150 E HN -0.093 nan 8.360 nan 0.000 0.459 151 R N 1.120 121.596 120.500 -0.040 0.000 2.092 151 R HA -0.063 4.282 4.340 0.007 0.000 0.231 151 R C 2.011 178.320 176.300 0.015 0.000 1.119 151 R CA 1.059 57.185 56.100 0.042 0.000 0.970 151 R CB -0.528 29.869 30.300 0.163 0.000 0.864 151 R HN 0.150 nan 8.270 nan 0.000 0.440 152 L N 0.110 121.303 121.223 -0.050 0.000 2.012 152 L HA -0.219 4.125 4.340 0.007 0.000 0.210 152 L C 2.602 179.430 176.870 -0.070 0.000 1.073 152 L CA 1.744 56.542 54.840 -0.070 0.000 0.748 152 L CB -0.478 41.496 42.059 -0.142 0.000 0.891 152 L HN 0.348 nan 8.230 nan 0.000 0.431 153 Q N -0.456 119.303 119.800 -0.068 0.000 2.084 153 Q HA -0.281 4.063 4.340 0.007 0.000 0.202 153 Q C 2.148 178.133 176.000 -0.025 0.000 0.978 153 Q CA 1.799 57.572 55.803 -0.049 0.000 0.844 153 Q CB -0.076 28.634 28.738 -0.047 0.000 0.898 153 Q HN 0.481 nan 8.270 nan 0.000 0.426 154 E N -0.065 120.132 120.200 -0.006 0.000 2.077 154 E HA -0.176 4.178 4.350 0.007 0.000 0.193 154 E C 1.962 178.574 176.600 0.019 0.000 0.989 154 E CA 1.080 57.495 56.400 0.024 0.000 0.800 154 E CB 0.179 29.911 29.700 0.054 0.000 0.746 154 E HN 0.106 nan 8.360 nan 0.000 0.452 155 V N 2.239 122.140 119.914 -0.023 0.000 2.261 155 V HA -0.282 3.843 4.120 0.007 0.000 0.246 155 V C 2.372 178.389 176.094 -0.129 0.000 1.047 155 V CA 2.341 64.566 62.300 -0.124 0.000 1.015 155 V CB -0.691 30.965 31.823 -0.278 0.000 0.642 155 V HN 0.474 nan 8.190 nan 0.000 0.446 156 E N 1.211 121.351 120.200 -0.100 0.000 2.110 156 E HA -0.196 4.159 4.350 0.007 0.000 0.193 156 E C 2.190 178.773 176.600 -0.027 0.000 0.988 156 E CA 1.478 57.837 56.400 -0.068 0.000 0.804 156 E CB -0.502 29.162 29.700 -0.060 0.000 0.745 156 E HN 0.511 nan 8.360 nan 0.000 0.458 157 A N 1.696 124.509 122.820 -0.013 0.000 1.933 157 A HA -0.245 4.080 4.320 0.007 0.000 0.218 157 A C 2.121 179.720 177.584 0.026 0.000 1.175 157 A CA 1.703 53.744 52.037 0.007 0.000 0.628 157 A CB -0.535 18.471 19.000 0.011 0.000 0.814 157 A HN 0.390 nan 8.150 nan 0.000 0.444 158 E N -0.413 119.812 120.200 0.042 0.000 2.072 158 E HA -0.095 4.260 4.350 0.007 0.000 0.190 158 E C 1.885 178.527 176.600 0.070 0.000 0.982 158 E CA 1.194 57.641 56.400 0.078 0.000 0.803 158 E CB -0.034 29.747 29.700 0.135 0.000 0.755 158 E HN 0.351 nan 8.360 nan 0.000 0.453 159 V N 1.228 121.172 119.914 0.049 0.000 2.358 159 V HA -0.236 3.889 4.120 0.007 0.000 0.246 159 V C 2.433 178.543 176.094 0.026 0.000 1.047 159 V CA 1.598 63.923 62.300 0.043 0.000 1.035 159 V CB -0.757 31.078 31.823 0.019 0.000 0.658 159 V HN 0.385 nan 8.190 nan 0.000 0.452 160 A N 0.827 123.656 122.820 0.014 0.000 1.927 160 A HA -0.277 4.047 4.320 0.007 0.000 0.220 160 A C 2.487 180.082 177.584 0.019 0.000 1.185 160 A CA 2.854 54.898 52.037 0.012 0.000 0.639 160 A CB -0.677 18.326 19.000 0.006 0.000 0.820 160 A HN 0.715 nan 8.150 nan 0.000 0.451 161 S N -2.395 113.321 115.700 0.028 0.000 2.503 161 S HA 0.010 4.484 4.470 0.007 0.000 0.215 161 S C 1.518 176.140 174.600 0.036 0.000 1.003 161 S CA 1.273 59.491 58.200 0.031 0.000 0.910 161 S CB -0.281 62.939 63.200 0.033 0.000 0.790 161 S HN 0.834 nan 8.310 nan 0.000 0.514 162 T N -3.991 110.589 114.554 0.042 0.000 2.958 162 T HA 0.529 4.883 4.350 0.007 0.000 0.256 162 T C 1.614 176.332 174.700 0.030 0.000 0.983 162 T CA 0.867 62.993 62.100 0.043 0.000 0.924 162 T CB 0.137 69.043 68.868 0.063 0.000 1.136 162 T HN 1.210 nan 8.240 nan 0.000 0.506 163 G N 0.378 109.196 108.800 0.029 0.000 2.176 163 G HA2 -0.186 3.778 3.960 0.007 0.000 0.253 163 G HA3 -0.186 3.778 3.960 0.007 0.000 0.253 163 G C 0.187 175.100 174.900 0.022 0.000 0.979 163 G CA 0.545 45.658 45.100 0.022 0.000 0.641 163 G HN 0.988 nan 8.290 nan 0.000 0.530 164 T N -1.298 113.267 114.554 0.018 0.000 2.696 164 T HA 0.754 5.108 4.350 0.007 0.000 0.291 164 T C -1.007 173.722 174.700 0.048 0.000 1.095 164 T CA 0.420 62.511 62.100 -0.015 0.000 1.026 164 T CB 1.591 70.365 68.868 -0.156 0.000 1.390 164 T HN 1.484 nan 8.240 nan 0.000 0.513 165 Y N -0.968 119.166 120.300 -0.278 0.000 2.840 165 Y HA 0.782 5.336 4.550 0.007 0.000 0.324 165 Y C -1.371 174.230 175.900 -0.497 0.000 1.378 165 Y CA -1.175 56.770 58.100 -0.257 0.000 1.077 165 Y CB 0.884 39.304 38.460 -0.068 0.000 1.361 165 Y HN 0.664 nan 8.280 nan 0.000 0.459 166 H N 1.037 120.092 119.070 -0.025 0.000 2.768 166 H HA 0.535 5.095 4.556 0.007 0.000 0.371 166 H C -1.222 174.122 175.328 0.027 0.000 1.151 166 H CA -0.852 55.133 56.048 -0.104 0.000 1.165 166 H CB 2.563 32.321 29.762 -0.007 0.000 1.722 166 H HN 0.638 nan 8.280 nan 0.000 0.543 167 L N 2.516 123.805 121.223 0.110 0.000 2.326 167 L HA 0.344 4.688 4.340 0.007 0.000 0.278 167 L C 1.049 177.990 176.870 0.118 0.000 1.092 167 L CA -0.643 54.288 54.840 0.150 0.000 0.810 167 L CB 0.674 42.796 42.059 0.106 0.000 1.153 167 L HN 0.326 nan 8.230 nan 0.000 0.439 168 R N 1.761 122.315 120.500 0.091 0.000 2.734 168 R HA -0.059 4.286 4.340 0.007 0.000 0.266 168 R C 1.196 177.493 176.300 -0.005 0.000 1.044 168 R CA -0.127 55.991 56.100 0.030 0.000 1.128 168 R CB 0.608 30.900 30.300 -0.013 0.000 1.010 168 R HN 0.712 nan 8.270 nan 0.000 0.461 169 E N 1.401 121.596 120.200 -0.007 0.000 2.086 169 E HA -0.290 4.065 4.350 0.007 0.000 0.205 169 E C 1.502 178.088 176.600 -0.023 0.000 1.027 169 E CA 2.440 58.828 56.400 -0.019 0.000 0.830 169 E CB 0.061 29.753 29.700 -0.012 0.000 0.751 169 E HN 0.690 nan 8.360 nan 0.000 0.456 170 S N -0.515 115.167 115.700 -0.029 0.000 2.461 170 S HA -0.069 4.406 4.470 0.007 0.000 0.228 170 S C 1.662 176.241 174.600 -0.034 0.000 1.005 170 S CA 0.819 59.023 58.200 0.008 0.000 0.942 170 S CB -0.071 63.167 63.200 0.063 0.000 0.776 170 S HN 0.307 nan 8.310 nan 0.000 0.514 171 E N 0.780 120.842 120.200 -0.231 0.000 2.106 171 E HA -0.063 4.291 4.350 0.007 0.000 0.192 171 E C 1.932 178.679 176.600 0.244 0.000 0.984 171 E CA 1.113 57.429 56.400 -0.139 0.000 0.806 171 E CB -0.284 29.347 29.700 -0.115 0.000 0.750 171 E HN 0.434 nan 8.360 nan 0.000 0.458 172 L N 0.658 121.922 121.223 0.067 0.000 1.994 172 L HA -0.161 4.184 4.340 0.007 0.000 0.208 172 L C 2.240 179.107 176.870 -0.005 0.000 1.071 172 L CA 1.405 56.223 54.840 -0.037 0.000 0.745 172 L CB -0.490 41.483 42.059 -0.144 0.000 0.892 172 L HN -0.053 nan 8.230 nan 0.000 0.431 173 V N -0.162 119.769 119.914 0.030 0.000 2.278 173 V HA -0.364 3.760 4.120 0.007 0.000 0.251 173 V C 2.378 178.567 176.094 0.159 0.000 1.062 173 V CA 2.428 64.762 62.300 0.056 0.000 1.038 173 V CB -0.986 30.873 31.823 0.061 0.000 0.646 173 V HN 0.621 nan 8.190 nan 0.000 0.447 174 F N 1.786 121.814 119.950 0.131 0.000 2.146 174 F HA 0.025 4.556 4.527 0.006 0.000 0.298 174 F C 2.125 178.065 175.800 0.233 0.000 1.096 174 F CA 1.703 59.834 58.000 0.218 0.000 1.275 174 F CB -0.760 38.432 39.000 0.320 0.000 1.008 174 F HN 0.109 nan 8.300 nan 0.000 0.480 175 G N -0.208 108.677 108.800 0.141 0.000 2.403 175 G HA2 -0.119 3.846 3.960 0.007 0.000 0.216 175 G HA3 -0.119 3.846 3.960 0.007 0.000 0.216 175 G C 1.794 176.565 174.900 -0.215 0.000 1.154 175 G CA 0.607 45.682 45.100 -0.043 0.000 0.784 175 G HN 0.606 nan 8.290 nan 0.000 0.538 176 A N 1.015 123.741 122.820 -0.157 0.000 1.902 176 A HA 0.005 4.330 4.320 0.007 0.000 0.217 176 A C 2.302 179.871 177.584 -0.026 0.000 1.181 176 A CA 1.920 53.867 52.037 -0.150 0.000 0.623 176 A CB -0.311 18.633 19.000 -0.095 0.000 0.818 176 A HN 0.373 nan 8.150 nan 0.000 0.443 177 K N -1.111 119.316 120.400 0.046 0.000 2.025 177 K HA -0.162 4.163 4.320 0.007 0.000 0.207 177 K C 2.371 179.013 176.600 0.070 0.000 1.049 177 K CA 1.483 57.910 56.287 0.234 0.000 0.933 177 K CB -0.164 32.539 32.500 0.339 0.000 0.714 177 K HN 0.407 nan 8.250 nan 0.000 0.438 178 Q N 0.900 120.555 119.800 -0.241 0.000 2.096 178 Q HA -0.137 4.207 4.340 0.007 0.000 0.204 178 Q C 1.905 177.731 176.000 -0.291 0.000 0.982 178 Q CA 1.997 57.548 55.803 -0.421 0.000 0.850 178 Q CB -0.323 28.022 28.738 -0.656 0.000 0.901 178 Q HN 0.353 nan 8.270 nan 0.000 0.422 179 A N -0.760 121.889 122.820 -0.285 0.000 1.933 179 A HA -0.188 4.136 4.320 0.007 0.000 0.218 179 A C 1.828 179.359 177.584 -0.088 0.000 1.175 179 A CA 1.494 53.305 52.037 -0.376 0.000 0.628 179 A CB -1.194 17.283 19.000 -0.871 0.000 0.814 179 A HN 0.713 nan 8.150 nan 0.000 0.444 180 W N 0.931 122.181 121.300 -0.084 0.000 2.379 180 W HA -0.114 4.549 4.660 0.005 0.000 0.307 180 W C 2.319 178.802 176.519 -0.061 0.000 1.200 180 W CA 1.497 58.879 57.345 0.061 0.000 1.297 180 W CB -0.668 28.838 29.460 0.076 0.000 1.140 180 W HN 0.353 nan 8.180 nan 0.000 0.507 181 R N 0.369 120.776 120.500 -0.154 0.000 2.105 181 R HA -0.191 4.154 4.340 0.007 0.000 0.239 181 R C 1.557 177.690 176.300 -0.279 0.000 1.135 181 R CA 1.800 57.600 56.100 -0.500 0.000 0.967 181 R CB -0.600 29.064 30.300 -1.061 0.000 0.861 181 R HN 0.097 nan 8.270 nan 0.000 0.442 182 N N 0.315 118.901 118.700 -0.191 0.000 2.467 182 N HA 0.003 4.747 4.740 0.007 0.000 0.184 182 N C -0.366 175.096 175.510 -0.080 0.000 1.106 182 N CA 0.671 53.637 53.050 -0.140 0.000 0.892 182 N CB 0.364 38.768 38.487 -0.137 0.000 0.969 182 N HN 0.176 nan 8.380 nan 0.000 0.454 183 A N 1.824 124.646 122.820 0.002 0.000 2.457 183 A HA 0.287 4.612 4.320 0.007 0.000 0.298 183 A C -1.310 176.268 177.584 -0.010 0.000 1.288 183 A CA -1.057 50.993 52.037 0.022 0.000 0.956 183 A CB 0.391 19.460 19.000 0.114 0.000 1.135 183 A HN -0.010 nan 8.150 nan 0.000 0.535 184 P HA -0.116 nan 4.420 nan 0.000 0.221 184 P C 1.051 178.324 177.300 -0.044 0.000 1.145 184 P CA 1.126 64.186 63.100 -0.066 0.000 0.795 184 P CB 0.174 31.804 31.700 -0.117 0.000 0.775 185 R N -2.254 118.195 120.500 -0.085 0.000 2.334 185 R HA 0.163 4.507 4.340 0.007 0.000 0.216 185 R C 0.181 176.504 176.300 0.039 0.000 0.905 185 R CA -0.148 55.913 56.100 -0.065 0.000 1.064 185 R CB -0.266 29.825 30.300 -0.349 0.000 1.046 185 R HN 0.165 nan 8.270 nan 0.000 0.508 186 C N 0.783 120.099 119.300 0.027 0.000 2.303 186 C HA 0.208 4.673 4.460 0.007 0.000 0.341 186 C C 1.930 176.900 174.990 -0.034 0.000 1.244 186 C CA -0.607 58.448 59.018 0.062 0.000 1.765 186 C CB 0.473 28.322 27.740 0.180 0.000 2.379 186 C HN 0.263 nan 8.230 nan 0.000 0.530 187 V N 5.969 125.814 119.914 -0.115 0.000 3.217 187 V HA 0.162 4.286 4.120 0.007 0.000 0.264 187 V C 1.849 177.969 176.094 0.043 0.000 1.135 187 V CA 2.163 64.301 62.300 -0.271 0.000 1.142 187 V CB -0.161 31.511 31.823 -0.252 0.000 0.754 187 V HN 1.073 nan 8.190 nan 0.000 0.484 188 G N -0.801 108.058 108.800 0.099 0.000 3.383 188 G HA2 0.035 4.000 3.960 0.007 0.000 0.251 188 G HA3 0.035 4.000 3.960 0.007 0.000 0.251 188 G C 1.259 176.207 174.900 0.079 0.000 1.203 188 G CA -0.335 44.838 45.100 0.123 0.000 0.852 188 G HN 0.417 nan 8.290 nan 0.000 0.531 189 R N -0.395 120.066 120.500 -0.065 0.000 2.316 189 R HA 0.077 4.421 4.340 0.007 0.000 0.202 189 R C 2.062 177.931 176.300 -0.719 0.000 1.029 189 R CA -0.002 55.775 56.100 -0.537 0.000 1.018 189 R CB -0.127 29.831 30.300 -0.569 0.000 0.888 189 R HN 0.414 nan 8.270 nan 0.000 0.471 190 I N 1.125 121.459 120.570 -0.393 0.000 2.399 190 I HA -0.289 3.885 4.170 0.007 0.000 0.254 190 I C 1.590 177.620 176.117 -0.144 0.000 1.146 190 I CA 1.648 62.890 61.300 -0.096 0.000 1.412 190 I CB 0.108 38.143 38.000 0.058 0.000 1.076 190 I HN 0.110 nan 8.210 nan 0.000 0.432 191 Q N -0.137 119.515 119.800 -0.246 0.000 2.392 191 Q HA -0.073 4.271 4.340 0.007 0.000 0.203 191 Q C 1.742 177.355 176.000 -0.645 0.000 0.917 191 Q CA 0.588 56.247 55.803 -0.241 0.000 0.939 191 Q CB -0.398 28.360 28.738 0.033 0.000 1.063 191 Q HN 0.842 nan 8.270 nan 0.000 0.516 192 W N 0.123 120.741 121.300 -1.137 0.000 2.313 192 W HA -0.138 4.528 4.660 0.010 0.000 0.293 192 W C 1.115 177.321 176.519 -0.523 0.000 1.216 192 W CA 1.209 57.682 57.345 -1.454 0.000 1.223 192 W CB -1.168 27.652 29.460 -1.066 0.000 1.138 192 W HN 0.083 nan 8.180 nan 0.000 0.535 193 G N 1.040 109.097 108.800 -1.239 0.000 2.744 193 G HA2 -0.118 3.847 3.960 0.007 0.000 0.211 193 G HA3 -0.118 3.847 3.960 0.007 0.000 0.211 193 G C 0.719 175.379 174.900 -0.400 0.000 1.143 193 G CA -0.151 44.307 45.100 -1.071 0.000 0.788 193 G HN 0.148 nan 8.290 nan 0.000 0.534 194 K N 0.412 120.688 120.400 -0.206 0.000 2.419 194 K HA 0.469 4.794 4.320 0.007 0.000 0.244 194 K C -1.786 174.929 176.600 0.192 0.000 1.045 194 K CA -0.626 55.661 56.287 -0.001 0.000 1.004 194 K CB 0.709 33.231 32.500 0.037 0.000 1.376 194 K HN 0.103 nan 8.250 nan 0.000 0.460 195 L N 3.098 124.415 121.223 0.157 0.000 2.476 195 L HA 0.290 4.635 4.340 0.007 0.000 0.269 195 L C -1.157 175.715 176.870 0.003 0.000 0.965 195 L CA -0.426 54.520 54.840 0.178 0.000 0.845 195 L CB 1.934 44.179 42.059 0.310 0.000 1.259 195 L HN 0.369 nan 8.230 nan 0.000 0.403 196 Q N 3.106 122.856 119.800 -0.083 0.000 2.296 196 Q HA 0.456 4.800 4.340 0.007 0.000 0.263 196 Q C -1.367 174.325 176.000 -0.514 0.000 1.026 196 Q CA 0.057 55.640 55.803 -0.366 0.000 0.912 196 Q CB 1.001 29.423 28.738 -0.527 0.000 1.198 196 Q HN 0.527 nan 8.270 nan 0.000 0.407 197 V N 6.573 126.210 119.914 -0.461 0.000 2.318 197 V HA 0.305 4.430 4.120 0.007 0.000 0.271 197 V C -0.584 175.243 176.094 -0.446 0.000 1.030 197 V CA -0.504 61.589 62.300 -0.345 0.000 0.844 197 V CB -0.112 31.603 31.823 -0.179 0.000 1.015 197 V HN 0.621 nan 8.190 nan 0.000 0.460 198 F N 2.887 122.726 119.950 -0.185 0.000 2.421 198 F HA 0.316 4.844 4.527 0.003 0.000 0.358 198 F C 0.708 176.347 175.800 -0.268 0.000 1.115 198 F CA -0.736 57.139 58.000 -0.210 0.000 1.160 198 F CB 0.644 39.526 39.000 -0.196 0.000 1.123 198 F HN 0.406 nan 8.300 nan 0.000 0.508 199 D N 3.369 123.734 120.400 -0.058 0.000 2.339 199 D HA 0.381 5.025 4.640 0.007 0.000 0.241 199 D C -0.046 176.089 176.300 -0.275 0.000 1.183 199 D CA 0.080 53.979 54.000 -0.168 0.000 0.859 199 D CB 1.175 41.911 40.800 -0.106 0.000 1.067 199 D HN 0.623 nan 8.370 nan 0.000 0.484 200 A N 4.686 127.193 122.820 -0.523 0.000 2.676 200 A HA 0.170 4.494 4.320 0.007 0.000 0.297 200 A C 1.333 178.616 177.584 -0.501 0.000 1.132 200 A CA -0.443 51.060 52.037 -0.889 0.000 0.972 200 A CB 0.071 17.988 19.000 -1.804 0.000 1.197 200 A HN 0.553 nan 8.150 nan 0.000 0.524 201 R N 0.491 120.835 120.500 -0.258 0.000 2.323 201 R HA -0.042 4.302 4.340 0.007 0.000 0.198 201 R C 0.556 176.813 176.300 -0.072 0.000 0.988 201 R CA 1.076 57.099 56.100 -0.129 0.000 1.041 201 R CB 0.066 30.344 30.300 -0.037 0.000 0.926 201 R HN 0.635 nan 8.270 nan 0.000 0.476 202 D N -0.383 119.992 120.400 -0.040 0.000 2.348 202 D HA -0.073 4.571 4.640 0.007 0.000 0.211 202 D C 0.540 176.906 176.300 0.110 0.000 0.998 202 D CA -0.224 53.804 54.000 0.046 0.000 0.873 202 D CB -0.532 40.318 40.800 0.083 0.000 0.925 202 D HN -0.001 nan 8.370 nan 0.000 0.524 203 C N 1.942 121.304 119.300 0.103 0.000 2.590 203 C HA 0.313 4.778 4.460 0.007 0.000 0.411 203 C C 1.594 176.746 174.990 0.270 0.000 1.420 203 C CA 0.693 59.858 59.018 0.244 0.000 1.643 203 C CB -0.832 27.087 27.740 0.299 0.000 2.528 203 C HN 0.468 nan 8.230 nan 0.000 0.606 204 S N 2.644 118.536 115.700 0.320 0.000 2.847 204 S HA 0.305 4.779 4.470 0.007 0.000 0.254 204 S C -0.037 174.718 174.600 0.259 0.000 1.039 204 S CA 0.246 58.646 58.200 0.333 0.000 1.113 204 S CB -0.231 63.094 63.200 0.209 0.000 1.092 204 S HN 1.267 nan 8.310 nan 0.000 0.620 205 S N -0.275 115.583 115.700 0.262 0.000 2.607 205 S HA 0.837 5.311 4.470 0.007 0.000 0.273 205 S C 0.921 175.622 174.600 0.168 0.000 1.148 205 S CA -0.285 58.016 58.200 0.168 0.000 0.833 205 S CB 1.074 64.351 63.200 0.129 0.000 1.130 205 S HN 0.515 nan 8.310 nan 0.000 0.470 206 A N 0.818 123.707 122.820 0.115 0.000 1.933 206 A HA -0.075 4.250 4.320 0.007 0.000 0.218 206 A C 2.141 179.760 177.584 0.058 0.000 1.175 206 A CA 2.160 54.267 52.037 0.117 0.000 0.628 206 A CB -1.309 17.799 19.000 0.179 0.000 0.814 206 A HN 0.921 nan 8.150 nan 0.000 0.444 207 Q N 0.107 120.002 119.800 0.157 0.000 2.096 207 Q HA -0.227 4.117 4.340 0.007 0.000 0.204 207 Q C 1.934 177.925 176.000 -0.015 0.000 0.982 207 Q CA 2.399 58.238 55.803 0.060 0.000 0.850 207 Q CB -0.355 28.494 28.738 0.184 0.000 0.901 207 Q HN 0.759 nan 8.270 nan 0.000 0.422 208 E N -0.850 119.395 120.200 0.075 0.000 2.106 208 E HA -0.186 4.169 4.350 0.007 0.000 0.192 208 E C 1.900 178.632 176.600 0.221 0.000 0.984 208 E CA 1.214 57.684 56.400 0.117 0.000 0.806 208 E CB -0.101 29.715 29.700 0.194 0.000 0.750 208 E HN 0.475 nan 8.360 nan 0.000 0.458 209 M N -0.170 119.535 119.600 0.174 0.000 2.144 209 M HA -0.176 4.308 4.480 0.007 0.000 0.260 209 M C 2.105 178.476 176.300 0.118 0.000 1.067 209 M CA 1.325 56.695 55.300 0.117 0.000 1.095 209 M CB -0.362 32.079 32.600 -0.266 0.000 1.365 209 M HN 0.185 nan 8.290 nan 0.000 0.406 210 F N 1.285 121.046 119.950 -0.315 0.000 2.102 210 F HA -0.185 4.348 4.527 0.010 0.000 0.298 210 F C 2.371 178.052 175.800 -0.198 0.000 1.105 210 F CA 1.910 59.648 58.000 -0.436 0.000 1.239 210 F CB -0.846 37.539 39.000 -1.024 0.000 0.991 210 F HN 0.050 nan 8.300 nan 0.000 0.474 211 T N -0.293 114.121 114.554 -0.233 0.000 2.635 211 T HA -0.275 4.079 4.350 0.007 0.000 0.267 211 T C 1.758 176.297 174.700 -0.268 0.000 1.040 211 T CA 2.068 63.984 62.100 -0.306 0.000 1.156 211 T CB -0.875 67.843 68.868 -0.249 0.000 0.863 211 T HN 0.271 nan 8.240 nan 0.000 0.430 212 Y N 0.975 121.223 120.300 -0.086 0.000 2.165 212 Y HA -0.053 4.500 4.550 0.006 0.000 0.286 212 Y C 2.261 178.106 175.900 -0.093 0.000 1.155 212 Y CA 0.539 58.596 58.100 -0.072 0.000 1.164 212 Y CB -0.619 37.890 38.460 0.081 0.000 0.978 212 Y HN 0.209 nan 8.280 nan 0.000 0.513 213 I N -1.698 118.941 120.570 0.115 0.000 2.252 213 I HA -0.343 3.831 4.170 0.007 0.000 0.245 213 I C 2.353 178.406 176.117 -0.106 0.000 1.102 213 I CA 0.998 62.307 61.300 0.016 0.000 1.385 213 I CB -0.536 37.478 38.000 0.023 0.000 1.064 213 I HN 0.244 nan 8.210 nan 0.000 0.414 214 C N 0.844 119.958 119.300 -0.310 0.000 2.413 214 C HA -0.157 4.308 4.460 0.007 0.000 0.276 214 C C 2.619 177.498 174.990 -0.185 0.000 1.248 214 C CA 0.964 59.787 59.018 -0.326 0.000 1.742 214 C CB -1.446 25.964 27.740 -0.549 0.000 2.017 214 C HN 0.553 nan 8.230 nan 0.000 0.481 215 N N -0.175 118.406 118.700 -0.199 0.000 2.166 215 N HA -0.127 4.617 4.740 0.007 0.000 0.186 215 N C 1.402 176.791 175.510 -0.202 0.000 1.019 215 N CA 1.393 54.318 53.050 -0.208 0.000 0.856 215 N CB -0.798 37.514 38.487 -0.292 0.000 0.993 215 N HN 0.754 nan 8.380 nan 0.000 0.426 216 H N 0.642 119.549 119.070 -0.271 0.000 2.267 216 H HA 0.036 4.598 4.556 0.009 0.000 0.297 216 H C 2.069 177.403 175.328 0.010 0.000 1.080 216 H CA 1.793 57.738 56.048 -0.171 0.000 1.278 216 H CB -0.135 29.575 29.762 -0.085 0.000 1.365 216 H HN 0.079 nan 8.280 nan 0.000 0.489 217 I N 0.704 121.411 120.570 0.227 0.000 2.163 217 I HA -0.313 3.861 4.170 0.007 0.000 0.243 217 I C 2.462 178.633 176.117 0.089 0.000 1.085 217 I CA 1.555 62.949 61.300 0.157 0.000 1.347 217 I CB -0.322 37.708 38.000 0.049 0.000 1.044 217 I HN 0.336 nan 8.210 nan 0.000 0.408 218 K N -0.005 120.417 120.400 0.037 0.000 2.009 218 K HA -0.265 4.059 4.320 0.007 0.000 0.210 218 K C 2.262 178.894 176.600 0.053 0.000 1.049 218 K CA 2.101 58.403 56.287 0.024 0.000 0.929 218 K CB -0.545 31.950 32.500 -0.008 0.000 0.714 218 K HN 0.304 nan 8.250 nan 0.000 0.440 219 Y N 1.248 121.531 120.300 -0.029 0.000 2.163 219 Y HA -0.218 4.333 4.550 0.002 0.000 0.288 219 Y C 2.271 178.204 175.900 0.055 0.000 1.136 219 Y CA 1.565 59.682 58.100 0.029 0.000 1.147 219 Y CB -0.284 38.231 38.460 0.092 0.000 0.987 219 Y HN 0.065 nan 8.280 nan 0.000 0.509 220 A N -0.797 122.118 122.820 0.158 0.000 1.930 220 A HA -0.147 4.177 4.320 0.007 0.000 0.217 220 A C 2.176 179.795 177.584 0.057 0.000 1.175 220 A CA 2.183 54.289 52.037 0.116 0.000 0.627 220 A CB -1.220 17.884 19.000 0.172 0.000 0.815 220 A HN 0.517 nan 8.150 nan 0.000 0.443 221 T N -0.357 114.230 114.554 0.055 0.000 2.770 221 T HA -0.072 4.283 4.350 0.007 0.000 0.263 221 T C 1.095 175.792 174.700 -0.005 0.000 1.039 221 T CA 1.108 63.239 62.100 0.051 0.000 1.142 221 T CB -0.380 68.521 68.868 0.055 0.000 0.868 221 T HN 0.623 nan 8.240 nan 0.000 0.435 222 N N 1.167 119.834 118.700 -0.055 0.000 2.716 222 N HA -0.254 4.490 4.740 0.007 0.000 0.250 222 N C -0.245 175.233 175.510 -0.054 0.000 1.033 222 N CA 0.554 53.548 53.050 -0.093 0.000 0.727 222 N CB -1.354 37.034 38.487 -0.165 0.000 0.950 222 N HN 0.486 nan 8.380 nan 0.000 0.541 223 R N -2.257 118.224 120.500 -0.031 0.000 3.641 223 R HA -0.207 4.137 4.340 0.007 0.000 0.286 223 R C 1.257 177.540 176.300 -0.028 0.000 1.153 223 R CA 1.212 57.296 56.100 -0.026 0.000 0.775 223 R CB -1.872 28.410 30.300 -0.030 0.000 1.215 223 R HN 0.970 nan 8.270 nan 0.000 0.474 224 G N -0.478 108.313 108.800 -0.014 0.000 2.232 224 G HA2 -0.333 3.631 3.960 0.007 0.000 0.226 224 G HA3 -0.333 3.631 3.960 0.007 0.000 0.226 224 G C -0.025 174.863 174.900 -0.020 0.000 0.996 224 G CA 0.066 45.158 45.100 -0.012 0.000 0.626 224 G HN 0.386 nan 8.290 nan 0.000 0.509 225 N N 1.429 120.104 118.700 -0.042 0.000 3.124 225 N HA 0.421 5.165 4.740 0.007 0.000 0.284 225 N C 0.369 175.851 175.510 -0.046 0.000 1.209 225 N CA -0.373 52.636 53.050 -0.068 0.000 1.149 225 N CB -0.345 38.096 38.487 -0.076 0.000 1.434 225 N HN 0.216 nan 8.380 nan 0.000 0.529 226 L N 2.029 123.254 121.223 0.003 0.000 2.485 226 L HA 0.169 4.513 4.340 0.007 0.000 0.275 226 L C 0.858 177.863 176.870 0.225 0.000 1.207 226 L CA 0.776 55.699 54.840 0.138 0.000 0.855 226 L CB 0.230 42.463 42.059 0.290 0.000 1.114 226 L HN 0.310 nan 8.230 nan 0.000 0.485 227 R N 1.498 122.119 120.500 0.202 0.000 2.513 227 R HA 0.410 4.754 4.340 0.007 0.000 0.301 227 R C -0.541 175.906 176.300 0.246 0.000 0.968 227 R CA -0.659 55.573 56.100 0.220 0.000 0.872 227 R CB 1.611 31.905 30.300 -0.009 0.000 1.177 227 R HN 0.580 nan 8.270 nan 0.000 0.444 228 S N 1.679 117.522 115.700 0.239 0.000 2.537 228 S HA 0.342 4.816 4.470 0.007 0.000 0.286 228 S C -0.214 174.439 174.600 0.087 0.000 1.299 228 S CA -0.097 58.145 58.200 0.069 0.000 1.067 228 S CB 0.955 64.157 63.200 0.003 0.000 0.864 228 S HN 0.686 nan 8.310 nan 0.000 0.494 229 A N 3.180 126.025 122.820 0.042 0.000 2.594 229 A HA 0.821 5.145 4.320 0.007 0.000 0.295 229 A C -1.158 176.523 177.584 0.160 0.000 1.071 229 A CA -0.654 51.389 52.037 0.010 0.000 0.685 229 A CB 1.240 20.216 19.000 -0.039 0.000 1.285 229 A HN 0.793 nan 8.150 nan 0.000 0.405 230 I N 0.700 121.366 120.570 0.160 0.000 2.619 230 I HA 0.610 4.785 4.170 0.007 0.000 0.292 230 I C -1.029 175.249 176.117 0.268 0.000 1.100 230 I CA -0.144 61.335 61.300 0.298 0.000 1.043 230 I CB 2.399 40.503 38.000 0.174 0.000 1.239 230 I HN 0.615 nan 8.210 nan 0.000 0.420 231 T N 6.316 121.023 114.554 0.255 0.000 2.779 231 T HA 0.457 4.811 4.350 0.007 0.000 0.280 231 T C -0.701 173.823 174.700 -0.294 0.000 0.987 231 T CA -0.376 61.714 62.100 -0.016 0.000 0.966 231 T CB 1.564 70.392 68.868 -0.066 0.000 0.933 231 T HN 0.260 nan 8.240 nan 0.000 0.442 232 V N 5.050 124.706 119.914 -0.430 0.000 2.313 232 V HA 0.453 4.577 4.120 0.007 0.000 0.278 232 V C -0.452 175.346 176.094 -0.492 0.000 1.017 232 V CA -0.809 61.248 62.300 -0.405 0.000 0.823 232 V CB -0.078 31.469 31.823 -0.461 0.000 1.010 232 V HN 0.721 nan 8.190 nan 0.000 0.443 233 F N 5.418 125.269 119.950 -0.164 0.000 2.362 233 F HA 0.519 5.052 4.527 0.009 0.000 0.311 233 F C -1.762 173.905 175.800 -0.222 0.000 1.161 233 F CA -2.311 55.498 58.000 -0.317 0.000 1.085 233 F CB 0.304 39.095 39.000 -0.349 0.000 1.311 233 F HN 0.285 nan 8.300 nan 0.000 0.524 234 P HA 0.029 nan 4.420 nan 0.000 0.268 234 P C -1.208 176.120 177.300 0.048 0.000 1.208 234 P CA -0.314 62.713 63.100 -0.122 0.000 0.777 234 P CB 0.258 31.824 31.700 -0.222 0.000 0.875 235 Q N 2.200 121.980 119.800 -0.034 0.000 2.354 235 Q HA 0.201 4.545 4.340 0.007 0.000 0.244 235 Q C 0.088 176.019 176.000 -0.116 0.000 0.969 235 Q CA -0.755 54.840 55.803 -0.346 0.000 0.885 235 Q CB 0.757 29.033 28.738 -0.770 0.000 1.241 235 Q HN 0.294 nan 8.270 nan 0.000 0.461 236 R N 0.712 121.131 120.500 -0.134 0.000 2.523 236 R HA 0.137 4.482 4.340 0.007 0.000 0.281 236 R C -1.101 175.159 176.300 -0.068 0.000 0.969 236 R CA 0.770 56.837 56.100 -0.055 0.000 1.093 236 R CB 0.100 30.356 30.300 -0.073 0.000 0.917 236 R HN 0.701 nan 8.270 nan 0.000 0.408 237 A N 6.063 128.878 122.820 -0.009 0.000 2.356 237 A HA 0.596 4.920 4.320 0.007 0.000 0.323 237 A C -2.392 175.188 177.584 -0.006 0.000 1.119 237 A CA -1.821 50.213 52.037 -0.005 0.000 0.790 237 A CB 1.219 20.244 19.000 0.040 0.000 1.273 237 A HN 0.686 nan 8.150 nan 0.000 0.452 238 P HA 0.253 nan 4.420 nan 0.000 0.271 238 P C 0.643 177.947 177.300 0.006 0.000 1.233 238 P CA 1.308 64.406 63.100 -0.003 0.000 0.764 238 P CB 0.433 32.132 31.700 -0.001 0.000 0.825 239 G N 2.829 111.631 108.800 0.004 0.000 2.372 239 G HA2 -0.236 3.728 3.960 0.007 0.000 0.297 239 G HA3 -0.236 3.728 3.960 0.007 0.000 0.297 239 G C 0.019 174.925 174.900 0.010 0.000 1.005 239 G CA -0.043 45.060 45.100 0.006 0.000 1.173 239 G HN 0.837 nan 8.290 nan 0.000 0.511 240 R N -0.370 120.135 120.500 0.008 0.000 2.629 240 R HA 0.569 4.913 4.340 0.007 0.000 0.266 240 R C 0.637 176.936 176.300 -0.002 0.000 1.051 240 R CA 0.001 56.105 56.100 0.007 0.000 0.895 240 R CB 0.951 31.265 30.300 0.024 0.000 1.246 240 R HN 0.723 nan 8.270 nan 0.000 0.459 241 G N 1.338 110.124 108.800 -0.024 0.000 2.636 241 G HA2 0.128 4.092 3.960 0.007 0.000 0.246 241 G HA3 0.128 4.092 3.960 0.007 0.000 0.246 241 G C -0.495 174.381 174.900 -0.040 0.000 1.216 241 G CA -0.250 44.830 45.100 -0.034 0.000 0.854 241 G HN 0.524 nan 8.290 nan 0.000 0.572 242 D N -0.518 119.874 120.400 -0.013 0.000 2.283 242 D HA 0.313 4.957 4.640 0.007 0.000 0.248 242 D C -0.062 176.236 176.300 -0.003 0.000 1.072 242 D CA 0.043 54.069 54.000 0.043 0.000 0.929 242 D CB 0.940 41.778 40.800 0.062 0.000 1.182 242 D HN 0.087 nan 8.370 nan 0.000 0.433 243 F N 1.528 121.504 119.950 0.043 0.000 2.443 243 F HA 0.287 4.820 4.527 0.009 0.000 0.353 243 F C 1.122 176.951 175.800 0.048 0.000 1.101 243 F CA 0.178 58.192 58.000 0.023 0.000 1.226 243 F CB 0.560 39.563 39.000 0.005 0.000 1.140 243 F HN -0.185 nan 8.300 nan 0.000 0.557 244 R N 3.481 124.105 120.500 0.206 0.000 2.584 244 R HA 0.481 4.826 4.340 0.007 0.000 0.276 244 R C -1.241 175.208 176.300 0.248 0.000 1.046 244 R CA -0.858 55.377 56.100 0.225 0.000 0.906 244 R CB 1.993 32.451 30.300 0.263 0.000 1.215 244 R HN 0.620 nan 8.270 nan 0.000 0.449 245 I N 2.504 123.205 120.570 0.217 0.000 2.321 245 I HA 0.165 4.340 4.170 0.007 0.000 0.291 245 I C 0.581 176.911 176.117 0.355 0.000 0.998 245 I CA -0.416 61.018 61.300 0.223 0.000 1.227 245 I CB 1.140 39.209 38.000 0.114 0.000 1.368 245 I HN 0.518 nan 8.210 nan 0.000 0.466 246 W N 3.477 124.826 121.300 0.081 0.000 2.409 246 W HA -0.066 4.598 4.660 0.007 0.000 0.299 246 W C 0.964 177.600 176.519 0.194 0.000 1.203 246 W CA 0.126 57.590 57.345 0.198 0.000 1.298 246 W CB -0.832 28.723 29.460 0.159 0.000 1.127 246 W HN 0.403 nan 8.180 nan 0.000 0.528 247 N N 0.235 119.106 118.700 0.285 0.000 2.454 247 N HA -0.001 4.744 4.740 0.007 0.000 0.254 247 N C 1.299 176.879 175.510 0.117 0.000 1.228 247 N CA 0.883 54.022 53.050 0.148 0.000 0.900 247 N CB 0.710 39.220 38.487 0.037 0.000 1.089 247 N HN -0.067 nan 8.380 nan 0.000 0.449 248 S N 0.912 116.674 115.700 0.104 0.000 2.461 248 S HA -0.038 4.437 4.470 0.007 0.000 0.228 248 S C 0.349 174.948 174.600 -0.002 0.000 1.005 248 S CA 0.640 58.883 58.200 0.073 0.000 0.942 248 S CB 0.054 63.321 63.200 0.111 0.000 0.776 248 S HN 0.650 nan 8.310 nan 0.000 0.514 249 Q N -0.804 118.980 119.800 -0.027 0.000 2.495 249 Q HA 0.516 4.861 4.340 0.007 0.000 0.287 249 Q C 0.296 176.216 176.000 -0.133 0.000 1.078 249 Q CA -0.654 55.090 55.803 -0.098 0.000 0.793 249 Q CB 1.785 30.484 28.738 -0.064 0.000 1.459 249 Q HN 0.105 nan 8.270 nan 0.000 0.422 250 L N -0.018 121.102 121.223 -0.171 0.000 2.093 250 L HA 0.037 4.381 4.340 0.007 0.000 0.208 250 L C 0.380 177.114 176.870 -0.227 0.000 1.085 250 L CA 0.855 55.597 54.840 -0.162 0.000 0.755 250 L CB 0.210 42.173 42.059 -0.161 0.000 0.904 250 L HN 0.264 nan 8.230 nan 0.000 0.435 251 V N 0.735 120.434 119.914 -0.359 0.000 2.409 251 V HA 0.473 4.597 4.120 0.007 0.000 0.291 251 V C -0.232 175.285 176.094 -0.962 0.000 1.020 251 V CA -0.631 61.267 62.300 -0.670 0.000 0.848 251 V CB 1.677 33.002 31.823 -0.829 0.000 0.990 251 V HN 0.213 nan 8.190 nan 0.000 0.430 252 R N 2.644 122.697 120.500 -0.745 0.000 2.680 252 R HA 0.497 4.842 4.340 0.007 0.000 0.269 252 R C -1.866 174.209 176.300 -0.376 0.000 1.026 252 R CA -0.887 54.915 56.100 -0.496 0.000 0.889 252 R CB 2.518 32.729 30.300 -0.149 0.000 1.241 252 R HN 0.560 nan 8.270 nan 0.000 0.463 253 Y N 0.447 120.748 120.300 0.001 0.000 2.320 253 Y HA 0.412 4.966 4.550 0.008 0.000 0.324 253 Y C 0.908 176.775 175.900 -0.055 0.000 1.190 253 Y CA -0.538 57.571 58.100 0.014 0.000 1.215 253 Y CB 1.046 39.580 38.460 0.124 0.000 1.221 253 Y HN 0.672 nan 8.280 nan 0.000 0.486 254 A N 1.443 124.304 122.820 0.069 0.000 2.445 254 A HA 0.536 4.860 4.320 0.007 0.000 0.242 254 A C 0.562 177.919 177.584 -0.379 0.000 1.075 254 A CA 0.328 52.239 52.037 -0.210 0.000 0.777 254 A CB -0.319 18.500 19.000 -0.302 0.000 1.013 254 A HN 0.937 nan 8.150 nan 0.000 0.493 255 G N 0.739 109.297 108.800 -0.403 0.000 2.675 255 G HA2 0.542 4.506 3.960 0.007 0.000 0.297 255 G HA3 0.542 4.506 3.960 0.007 0.000 0.297 255 G C -1.243 173.486 174.900 -0.286 0.000 1.399 255 G CA -0.263 44.644 45.100 -0.322 0.000 0.981 255 G HN 0.499 nan 8.290 nan 0.000 0.519 256 Y N 1.288 121.603 120.300 0.026 0.000 2.353 256 Y HA 0.430 4.985 4.550 0.007 0.000 0.340 256 Y C 0.929 176.832 175.900 0.004 0.000 0.972 256 Y CA -1.203 56.912 58.100 0.025 0.000 1.157 256 Y CB 1.377 39.847 38.460 0.016 0.000 1.157 256 Y HN 0.515 nan 8.280 nan 0.000 0.495 257 R N 3.451 124.041 120.500 0.149 0.000 2.351 257 R HA 0.093 4.438 4.340 0.007 0.000 0.318 257 R C -0.277 176.067 176.300 0.072 0.000 1.055 257 R CA -0.277 55.872 56.100 0.082 0.000 0.968 257 R CB 0.285 30.621 30.300 0.060 0.000 0.974 257 R HN 0.606 nan 8.270 nan 0.000 0.439 258 Q N 2.397 122.228 119.800 0.053 0.000 2.317 258 Q HA -0.009 4.335 4.340 0.007 0.000 0.229 258 Q C 0.555 176.566 176.000 0.018 0.000 0.984 258 Q CA -0.169 55.654 55.803 0.033 0.000 0.911 258 Q CB 1.183 29.937 28.738 0.026 0.000 1.217 258 Q HN 0.605 nan 8.270 nan 0.000 0.501 259 Q N 0.619 120.422 119.800 0.006 0.000 2.226 259 Q HA -0.178 4.166 4.340 0.007 0.000 0.204 259 Q C 0.189 176.191 176.000 0.003 0.000 0.975 259 Q CA 1.910 57.714 55.803 0.001 0.000 0.866 259 Q CB 0.130 28.864 28.738 -0.007 0.000 0.915 259 Q HN 0.650 nan 8.270 nan 0.000 0.440 260 D N -2.827 117.576 120.400 0.005 0.000 2.336 260 D HA 0.206 4.850 4.640 0.007 0.000 0.228 260 D C 0.971 177.277 176.300 0.009 0.000 1.120 260 D CA 0.518 54.521 54.000 0.005 0.000 0.839 260 D CB 0.157 40.959 40.800 0.003 0.000 0.932 260 D HN 0.237 nan 8.370 nan 0.000 0.509 261 G N 0.293 109.100 108.800 0.012 0.000 2.304 261 G HA2 -0.371 3.593 3.960 0.007 0.000 0.252 261 G HA3 -0.371 3.593 3.960 0.007 0.000 0.252 261 G C 0.766 175.676 174.900 0.017 0.000 1.014 261 G CA 0.578 45.687 45.100 0.015 0.000 0.619 261 G HN 0.829 nan 8.290 nan 0.000 0.525 262 S N -0.782 114.927 115.700 0.015 0.000 2.633 262 S HA 0.648 5.122 4.470 0.007 0.000 0.257 262 S C 0.130 174.738 174.600 0.014 0.000 1.265 262 S CA 0.219 58.426 58.200 0.013 0.000 0.980 262 S CB 1.944 65.150 63.200 0.010 0.000 1.017 262 S HN 1.188 nan 8.310 nan 0.000 0.577 263 V N 0.950 120.864 119.914 0.001 0.000 2.588 263 V HA 0.535 4.660 4.120 0.007 0.000 0.304 263 V C -0.081 175.999 176.094 -0.023 0.000 1.042 263 V CA -0.791 61.505 62.300 -0.007 0.000 0.877 263 V CB 1.606 33.407 31.823 -0.036 0.000 0.996 263 V HN 0.919 nan 8.190 nan 0.000 0.425 264 R N 2.721 123.236 120.500 0.026 0.000 2.265 264 R HA 0.678 5.023 4.340 0.007 0.000 0.319 264 R C 0.602 176.877 176.300 -0.043 0.000 1.006 264 R CA 0.996 57.115 56.100 0.032 0.000 0.880 264 R CB 1.028 31.415 30.300 0.146 0.000 1.077 264 R HN 1.197 nan 8.270 nan 0.000 0.454 265 G N 2.897 111.593 108.800 -0.173 0.000 2.475 265 G HA2 -0.242 3.722 3.960 0.007 0.000 0.223 265 G HA3 -0.242 3.722 3.960 0.007 0.000 0.223 265 G C -1.297 173.282 174.900 -0.535 0.000 1.201 265 G CA -0.147 44.787 45.100 -0.277 0.000 0.962 265 G HN 0.621 nan 8.290 nan 0.000 0.586 266 D N 1.756 121.957 120.400 -0.333 0.000 2.347 266 D HA 0.545 5.189 4.640 0.007 0.000 0.235 266 D C -1.097 175.099 176.300 -0.173 0.000 1.149 266 D CA -1.834 51.973 54.000 -0.322 0.000 0.850 266 D CB 1.569 42.455 40.800 0.144 0.000 1.061 266 D HN -0.017 nan 8.370 nan 0.000 0.487 267 P HA -0.045 nan 4.420 nan 0.000 0.222 267 P C 0.919 178.224 177.300 0.009 0.000 1.147 267 P CA 0.654 63.712 63.100 -0.070 0.000 0.790 267 P CB 0.232 31.901 31.700 -0.052 0.000 0.780 268 A N -0.346 122.500 122.820 0.043 0.000 2.178 268 A HA -0.132 4.192 4.320 0.007 0.000 0.218 268 A C 1.518 179.157 177.584 0.092 0.000 1.157 268 A CA 1.362 53.460 52.037 0.102 0.000 0.689 268 A CB -0.885 18.203 19.000 0.147 0.000 0.787 268 A HN 0.160 nan 8.150 nan 0.000 0.465 269 N N -0.765 117.968 118.700 0.055 0.000 2.282 269 N HA 0.152 4.896 4.740 0.007 0.000 0.240 269 N C 0.992 176.504 175.510 0.003 0.000 1.182 269 N CA 0.097 53.171 53.050 0.039 0.000 0.874 269 N CB 0.738 39.245 38.487 0.033 0.000 1.126 269 N HN 0.159 nan 8.380 nan 0.000 0.516 270 V N 1.028 120.949 119.914 0.012 0.000 2.287 270 V HA -0.241 3.883 4.120 0.007 0.000 0.248 270 V C 2.419 178.521 176.094 0.014 0.000 1.053 270 V CA 1.870 64.176 62.300 0.010 0.000 1.027 270 V CB -0.181 31.656 31.823 0.024 0.000 0.646 270 V HN 0.390 nan 8.190 nan 0.000 0.447 271 E N -0.463 119.750 120.200 0.021 0.000 2.028 271 E HA -0.235 4.120 4.350 0.007 0.000 0.191 271 E C 2.167 178.707 176.600 -0.101 0.000 0.988 271 E CA 1.542 57.932 56.400 -0.017 0.000 0.799 271 E CB -0.160 29.572 29.700 0.052 0.000 0.755 271 E HN 0.476 nan 8.360 nan 0.000 0.447 272 I N 0.946 121.473 120.570 -0.072 0.000 2.361 272 I HA -0.232 3.942 4.170 0.007 0.000 0.251 272 I C 2.024 178.099 176.117 -0.070 0.000 1.133 272 I CA 1.560 62.796 61.300 -0.106 0.000 1.413 272 I CB -0.337 37.648 38.000 -0.025 0.000 1.073 272 I HN 0.106 nan 8.210 nan 0.000 0.424 273 T N 0.040 114.577 114.554 -0.029 0.000 2.746 273 T HA -0.177 4.177 4.350 0.007 0.000 0.267 273 T C 1.767 176.537 174.700 0.117 0.000 1.039 273 T CA 1.773 63.899 62.100 0.043 0.000 1.142 273 T CB -0.296 68.594 68.868 0.036 0.000 0.866 273 T HN 0.460 nan 8.240 nan 0.000 0.444 274 E N 0.632 120.867 120.200 0.059 0.000 2.106 274 E HA -0.004 4.351 4.350 0.007 0.000 0.192 274 E C 2.181 178.803 176.600 0.036 0.000 0.984 274 E CA 0.650 57.085 56.400 0.059 0.000 0.806 274 E CB -0.243 29.470 29.700 0.022 0.000 0.750 274 E HN 0.407 nan 8.360 nan 0.000 0.458 275 L N 0.178 121.387 121.223 -0.022 0.000 2.056 275 L HA -0.213 4.131 4.340 0.007 0.000 0.207 275 L C 2.532 179.491 176.870 0.148 0.000 1.078 275 L CA 0.679 55.533 54.840 0.023 0.000 0.749 275 L CB -0.360 41.622 42.059 -0.129 0.000 0.901 275 L HN 0.319 nan 8.230 nan 0.000 0.433 276 C N 0.059 119.407 119.300 0.080 0.000 2.413 276 C HA -0.162 4.303 4.460 0.007 0.000 0.276 276 C C 2.715 177.860 174.990 0.257 0.000 1.248 276 C CA 0.628 59.706 59.018 0.100 0.000 1.742 276 C CB -0.658 27.051 27.740 -0.052 0.000 2.017 276 C HN 0.429 nan 8.230 nan 0.000 0.481 277 I N 0.168 120.905 120.570 0.278 0.000 2.252 277 I HA -0.231 3.943 4.170 0.007 0.000 0.245 277 I C 2.644 178.812 176.117 0.085 0.000 1.102 277 I CA 1.399 62.829 61.300 0.218 0.000 1.385 277 I CB -0.686 37.418 38.000 0.174 0.000 1.064 277 I HN 0.429 nan 8.210 nan 0.000 0.414 278 Q N 0.052 119.871 119.800 0.031 0.000 2.181 278 Q HA -0.217 4.128 4.340 0.007 0.000 0.205 278 Q C 1.012 176.881 176.000 -0.218 0.000 0.980 278 Q CA 1.409 57.149 55.803 -0.105 0.000 0.862 278 Q CB -0.107 28.534 28.738 -0.162 0.000 0.905 278 Q HN 0.627 nan 8.270 nan 0.000 0.429 279 H N -1.657 117.398 119.070 -0.026 0.000 2.568 279 H HA 0.249 4.809 4.556 0.008 0.000 0.302 279 H C 0.680 175.981 175.328 -0.045 0.000 1.065 279 H CA 0.438 56.443 56.048 -0.071 0.000 1.140 279 H CB 0.468 30.138 29.762 -0.152 0.000 1.474 279 H HN 0.395 nan 8.280 nan 0.000 0.545 280 G N -0.096 108.736 108.800 0.054 0.000 2.157 280 G HA2 -0.288 3.677 3.960 0.007 0.000 0.248 280 G HA3 -0.288 3.677 3.960 0.007 0.000 0.248 280 G C 0.013 174.976 174.900 0.106 0.000 0.979 280 G CA -0.090 45.033 45.100 0.039 0.000 0.650 280 G HN 0.436 nan 8.290 nan 0.000 0.529 281 W N 2.484 123.760 121.300 -0.039 0.000 2.308 281 W HA 0.578 5.243 4.660 0.008 0.000 0.324 281 W C 0.429 176.939 176.519 -0.016 0.000 1.387 281 W CA 0.372 57.699 57.345 -0.030 0.000 1.250 281 W CB 0.501 29.954 29.460 -0.010 0.000 1.257 281 W HN 0.056 nan 8.180 nan 0.000 0.554 282 T N 10.027 124.324 114.554 -0.428 0.000 2.727 282 T HA 0.167 4.521 4.350 0.007 0.000 0.295 282 T C -2.029 171.958 174.700 -1.189 0.000 0.915 282 T CA -0.831 60.925 62.100 -0.573 0.000 1.066 282 T CB 0.297 68.966 68.868 -0.333 0.000 0.891 282 T HN 0.228 nan 8.240 nan 0.000 0.516 283 P HA 0.303 nan 4.420 nan 0.000 0.274 283 P C 0.535 177.381 177.300 -0.757 0.000 1.231 283 P CA -0.328 61.995 63.100 -1.295 0.000 0.790 283 P CB 0.847 32.224 31.700 -0.538 0.000 0.951 284 G N 1.113 109.619 108.800 -0.490 0.000 2.504 284 G HA2 0.150 4.114 3.960 0.007 0.000 0.257 284 G HA3 0.150 4.114 3.960 0.007 0.000 0.257 284 G C 0.063 174.691 174.900 -0.453 0.000 1.451 284 G CA -0.213 44.757 45.100 -0.216 0.000 1.059 284 G HN 0.593 nan 8.290 nan 0.000 0.550 285 N N -1.254 117.297 118.700 -0.250 0.000 2.453 285 N HA 0.238 4.982 4.740 0.007 0.000 0.267 285 N C 0.161 175.669 175.510 -0.004 0.000 1.482 285 N CA 0.219 53.059 53.050 -0.349 0.000 0.841 285 N CB 0.500 38.816 38.487 -0.285 0.000 1.408 285 N HN 0.673 nan 8.380 nan 0.000 0.490 286 G N -0.536 108.393 108.800 0.215 0.000 2.601 286 G HA2 0.355 4.319 3.960 0.007 0.000 0.317 286 G HA3 0.355 4.319 3.960 0.007 0.000 0.317 286 G C 0.574 175.553 174.900 0.131 0.000 1.246 286 G CA -0.459 44.741 45.100 0.166 0.000 1.012 286 G HN 0.209 nan 8.290 nan 0.000 0.494 287 R N -1.221 119.232 120.500 -0.078 0.000 2.200 287 R HA 0.118 4.462 4.340 0.007 0.000 0.208 287 R C -0.052 175.753 176.300 -0.825 0.000 1.033 287 R CA 0.769 56.605 56.100 -0.441 0.000 1.000 287 R CB 0.079 29.957 30.300 -0.704 0.000 0.906 287 R HN 0.390 nan 8.270 nan 0.000 0.462 288 F N 0.585 120.458 119.950 -0.128 0.000 2.749 288 F HA 0.249 4.781 4.527 0.007 0.000 0.380 288 F C -0.659 175.073 175.800 -0.114 0.000 1.365 288 F CA -1.234 56.410 58.000 -0.593 0.000 1.186 288 F CB 0.472 39.017 39.000 -0.759 0.000 1.080 288 F HN -0.289 nan 8.300 nan 0.000 0.513 289 D N 1.596 122.139 120.400 0.238 0.000 2.343 289 D HA 0.166 4.810 4.640 0.007 0.000 0.255 289 D C 0.265 176.824 176.300 0.431 0.000 1.187 289 D CA 0.260 54.482 54.000 0.370 0.000 0.875 289 D CB 2.074 43.153 40.800 0.464 0.000 1.136 289 D HN -0.081 nan 8.370 nan 0.000 0.469 290 V N 3.875 124.001 119.914 0.353 0.000 2.572 290 V HA 0.034 4.159 4.120 0.007 0.000 0.291 290 V C 0.959 177.052 176.094 -0.001 0.000 1.039 290 V CA -0.363 62.026 62.300 0.147 0.000 1.055 290 V CB 0.463 32.332 31.823 0.077 0.000 0.969 290 V HN 0.337 nan 8.190 nan 0.000 0.482 291 L N 8.053 129.172 121.223 -0.174 0.000 2.436 291 L HA 0.367 4.712 4.340 0.007 0.000 0.265 291 L C -1.717 174.895 176.870 -0.431 0.000 1.168 291 L CA -1.407 53.180 54.840 -0.422 0.000 0.815 291 L CB 1.062 42.906 42.059 -0.359 0.000 1.109 291 L HN 0.491 nan 8.230 nan 0.000 0.462 292 P HA 0.185 nan 4.420 nan 0.000 0.276 292 P C -1.140 175.985 177.300 -0.291 0.000 1.252 292 P CA -0.623 62.210 63.100 -0.444 0.000 0.802 292 P CB 1.029 32.349 31.700 -0.633 0.000 1.035 293 L N 1.433 122.573 121.223 -0.139 0.000 2.307 293 L HA 0.315 4.659 4.340 0.007 0.000 0.282 293 L C 0.099 176.921 176.870 -0.081 0.000 1.051 293 L CA -0.553 54.252 54.840 -0.058 0.000 0.804 293 L CB 0.262 42.358 42.059 0.062 0.000 1.197 293 L HN 0.252 nan 8.230 nan 0.000 0.431 294 L N 5.038 126.201 121.223 -0.100 0.000 2.276 294 L HA 0.503 4.848 4.340 0.007 0.000 0.286 294 L C -0.524 176.245 176.870 -0.169 0.000 1.024 294 L CA -0.078 54.614 54.840 -0.245 0.000 0.826 294 L CB 0.857 42.699 42.059 -0.363 0.000 1.211 294 L HN 0.382 nan 8.230 nan 0.000 0.422 295 L N 4.055 125.203 121.223 -0.125 0.000 2.341 295 L HA 0.557 4.901 4.340 0.007 0.000 0.278 295 L C -0.282 176.523 176.870 -0.108 0.000 1.005 295 L CA -0.553 54.267 54.840 -0.032 0.000 0.818 295 L CB 2.105 44.211 42.059 0.077 0.000 1.259 295 L HN 0.545 nan 8.230 nan 0.000 0.418 296 Q N 2.594 122.359 119.800 -0.058 0.000 2.327 296 Q HA 0.672 5.017 4.340 0.007 0.000 0.270 296 Q C -0.961 174.975 176.000 -0.107 0.000 1.022 296 Q CA -0.515 55.248 55.803 -0.067 0.000 0.773 296 Q CB 2.089 30.895 28.738 0.113 0.000 1.251 296 Q HN 0.783 nan 8.270 nan 0.000 0.457 297 A N 4.916 127.627 122.820 -0.181 0.000 2.287 297 A HA 0.602 4.927 4.320 0.007 0.000 0.273 297 A C -2.377 174.942 177.584 -0.442 0.000 1.091 297 A CA -1.520 50.263 52.037 -0.424 0.000 0.817 297 A CB 0.021 18.880 19.000 -0.235 0.000 1.069 297 A HN 0.638 nan 8.150 nan 0.000 0.492 298 P HA 0.070 nan 4.420 nan 0.000 0.260 298 P C -0.584 176.610 177.300 -0.177 0.000 1.185 298 P CA 0.859 63.732 63.100 -0.378 0.000 0.763 298 P CB 0.156 31.637 31.700 -0.365 0.000 0.776 299 D N 0.383 120.726 120.400 -0.096 0.000 3.041 299 D HA -0.169 4.475 4.640 0.007 0.000 0.220 299 D C -0.122 176.160 176.300 -0.031 0.000 1.157 299 D CA 1.285 55.261 54.000 -0.041 0.000 0.876 299 D CB -0.772 40.008 40.800 -0.033 0.000 1.107 299 D HN 0.552 nan 8.370 nan 0.000 0.422 300 E N -0.673 119.501 120.200 -0.044 0.000 2.299 300 E HA 0.675 5.029 4.350 0.007 0.000 0.265 300 E C -0.050 176.535 176.600 -0.025 0.000 0.911 300 E CA -0.779 55.599 56.400 -0.037 0.000 0.789 300 E CB 1.637 31.302 29.700 -0.060 0.000 1.246 300 E HN 0.142 nan 8.360 nan 0.000 0.427 301 A N 2.558 125.361 122.820 -0.029 0.000 2.466 301 A HA 0.265 4.589 4.320 0.007 0.000 0.238 301 A C -2.098 175.374 177.584 -0.186 0.000 1.074 301 A CA -0.847 51.157 52.037 -0.056 0.000 0.774 301 A CB -0.425 18.559 19.000 -0.026 0.000 1.015 301 A HN 0.305 nan 8.150 nan 0.000 0.498 302 P HA 0.251 nan 4.420 nan 0.000 0.275 302 P C -0.650 176.365 177.300 -0.474 0.000 1.228 302 P CA 0.005 62.741 63.100 -0.607 0.000 0.786 302 P CB 0.814 31.674 31.700 -1.401 0.000 0.927 303 E N 0.708 120.703 120.200 -0.341 0.000 2.202 303 E HA 0.453 4.808 4.350 0.007 0.000 0.272 303 E C -0.813 175.487 176.600 -0.499 0.000 0.951 303 E CA -1.007 55.163 56.400 -0.383 0.000 0.813 303 E CB 1.326 30.834 29.700 -0.319 0.000 1.151 303 E HN 0.280 nan 8.360 nan 0.000 0.398 304 L N 3.166 124.001 121.223 -0.647 0.000 2.295 304 L HA 0.477 4.821 4.340 0.007 0.000 0.285 304 L C -1.678 174.676 176.870 -0.860 0.000 1.035 304 L CA 0.016 54.531 54.840 -0.542 0.000 0.806 304 L CB 0.292 42.157 42.059 -0.324 0.000 1.214 304 L HN 0.409 nan 8.230 nan 0.000 0.426 305 F N 4.375 124.096 119.950 -0.382 0.000 2.536 305 F HA 0.459 4.992 4.527 0.009 0.000 0.322 305 F C -0.281 175.266 175.800 -0.422 0.000 1.144 305 F CA -0.947 56.684 58.000 -0.616 0.000 0.924 305 F CB 1.856 40.113 39.000 -1.238 0.000 1.181 305 F HN 0.041 nan 8.300 nan 0.000 0.438 306 V N 4.836 124.671 119.914 -0.132 0.000 2.488 306 V HA 0.185 4.310 4.120 0.007 0.000 0.277 306 V C 0.293 176.493 176.094 0.176 0.000 1.046 306 V CA -0.649 61.658 62.300 0.012 0.000 0.986 306 V CB 0.890 32.760 31.823 0.078 0.000 0.989 306 V HN 0.526 nan 8.190 nan 0.000 0.475 307 L N 7.705 129.056 121.223 0.214 0.000 2.455 307 L HA 0.249 4.594 4.340 0.007 0.000 0.272 307 L C -2.019 174.965 176.870 0.191 0.000 1.174 307 L CA -1.422 53.585 54.840 0.279 0.000 0.869 307 L CB 0.111 42.257 42.059 0.144 0.000 1.130 307 L HN 0.451 nan 8.230 nan 0.000 0.474 308 P HA 0.064 nan 4.420 nan 0.000 0.263 308 P C -2.098 175.254 177.300 0.086 0.000 1.195 308 P CA -1.004 62.170 63.100 0.123 0.000 0.762 308 P CB 0.267 32.025 31.700 0.096 0.000 0.799 309 P HA -0.179 nan 4.420 nan 0.000 0.220 309 P C 1.290 178.622 177.300 0.054 0.000 1.148 309 P CA 1.149 64.293 63.100 0.073 0.000 0.803 309 P CB -0.155 31.593 31.700 0.080 0.000 0.782 310 E N -0.352 119.875 120.200 0.045 0.000 2.338 310 E HA -0.130 4.225 4.350 0.007 0.000 0.197 310 E C 1.440 178.054 176.600 0.022 0.000 1.007 310 E CA 0.928 57.346 56.400 0.030 0.000 0.849 310 E CB -0.894 28.821 29.700 0.025 0.000 0.774 310 E HN 0.237 nan 8.360 nan 0.000 0.506 311 L N 0.879 122.115 121.223 0.023 0.000 2.375 311 L HA 0.040 4.385 4.340 0.007 0.000 0.215 311 L C 0.853 177.734 176.870 0.019 0.000 1.108 311 L CA 0.572 55.419 54.840 0.011 0.000 0.830 311 L CB 0.460 42.517 42.059 -0.004 0.000 0.959 311 L HN -0.101 nan 8.230 nan 0.000 0.457 312 V N 1.601 121.532 119.914 0.027 0.000 2.284 312 V HA 0.155 4.279 4.120 0.007 0.000 0.260 312 V C 0.014 176.136 176.094 0.047 0.000 1.084 312 V CA -0.769 61.548 62.300 0.028 0.000 0.894 312 V CB 0.672 32.504 31.823 0.016 0.000 1.119 312 V HN 0.006 nan 8.190 nan 0.000 0.484 313 L N 5.521 126.775 121.223 0.051 0.000 2.462 313 L HA 0.301 4.645 4.340 0.007 0.000 0.272 313 L C 0.332 177.238 176.870 0.062 0.000 1.166 313 L CA 0.927 55.790 54.840 0.040 0.000 0.880 313 L CB 0.153 42.228 42.059 0.027 0.000 1.142 313 L HN 0.634 nan 8.230 nan 0.000 0.473 314 E N 3.372 123.591 120.200 0.032 0.000 2.299 314 E HA 0.570 4.924 4.350 0.007 0.000 0.265 314 E C -1.377 175.175 176.600 -0.079 0.000 0.911 314 E CA -1.055 55.364 56.400 0.033 0.000 0.789 314 E CB 2.397 32.150 29.700 0.088 0.000 1.246 314 E HN 0.333 nan 8.360 nan 0.000 0.427 315 V N 2.962 122.794 119.914 -0.138 0.000 2.350 315 V HA 0.288 4.412 4.120 0.007 0.000 0.285 315 V C -2.402 173.628 176.094 -0.107 0.000 1.014 315 V CA -2.055 60.099 62.300 -0.243 0.000 0.831 315 V CB 1.278 32.694 31.823 -0.679 0.000 1.000 315 V HN 0.519 nan 8.190 nan 0.000 0.433 316 P HA 0.253 nan 4.420 nan 0.000 0.271 316 P C -0.591 176.712 177.300 0.005 0.000 1.220 316 P CA -0.055 63.019 63.100 -0.043 0.000 0.768 316 P CB 0.562 32.245 31.700 -0.028 0.000 0.848 317 L N 4.027 125.286 121.223 0.060 0.000 2.276 317 L HA 0.428 4.773 4.340 0.007 0.000 0.286 317 L C 1.025 178.030 176.870 0.226 0.000 1.061 317 L CA -0.088 54.842 54.840 0.149 0.000 0.807 317 L CB 0.576 42.780 42.059 0.242 0.000 1.177 317 L HN 0.512 nan 8.230 nan 0.000 0.429 318 E N 2.286 122.566 120.200 0.134 0.000 2.446 318 E HA 0.435 4.789 4.350 0.007 0.000 0.276 318 E C -1.417 175.147 176.600 -0.059 0.000 0.969 318 E CA -0.943 55.541 56.400 0.139 0.000 0.800 318 E CB 2.345 32.125 29.700 0.134 0.000 1.341 318 E HN 0.469 nan 8.360 nan 0.000 0.460 319 H N 0.893 119.795 119.070 -0.279 0.000 2.569 319 H HA 0.269 4.830 4.556 0.007 0.000 0.357 319 H C -1.889 173.151 175.328 -0.480 0.000 1.153 319 H CA -2.357 53.398 56.048 -0.489 0.000 1.193 319 H CB 2.185 31.549 29.762 -0.663 0.000 1.602 319 H HN 0.405 nan 8.280 nan 0.000 0.523 320 P HA -0.112 nan 4.420 nan 0.000 0.218 320 P C 0.921 177.986 177.300 -0.392 0.000 1.149 320 P CA 1.810 64.333 63.100 -0.962 0.000 0.817 320 P CB 0.439 31.594 31.700 -0.908 0.000 0.785 321 T N -5.077 109.386 114.554 -0.152 0.000 2.966 321 T HA 0.212 4.567 4.350 0.007 0.000 0.254 321 T C 0.747 175.425 174.700 -0.037 0.000 0.961 321 T CA -0.235 61.839 62.100 -0.043 0.000 0.915 321 T CB -0.542 68.312 68.868 -0.022 0.000 1.186 321 T HN -0.081 nan 8.240 nan 0.000 0.505 322 L N 2.654 123.862 121.223 -0.026 0.000 2.342 322 L HA 0.388 4.733 4.340 0.007 0.000 0.285 322 L C 1.251 177.791 176.870 -0.550 0.000 1.095 322 L CA -0.244 54.272 54.840 -0.541 0.000 0.843 322 L CB 0.751 42.110 42.059 -1.166 0.000 1.201 322 L HN 0.259 nan 8.230 nan 0.000 0.445 323 E N 3.758 123.742 120.200 -0.360 0.000 2.208 323 E HA -0.160 4.195 4.350 0.007 0.000 0.193 323 E C 1.492 178.056 176.600 -0.059 0.000 0.988 323 E CA 1.136 57.455 56.400 -0.135 0.000 0.828 323 E CB 0.090 29.785 29.700 -0.008 0.000 0.763 323 E HN 0.795 nan 8.360 nan 0.000 0.478 324 W N -0.247 121.109 121.300 0.093 0.000 2.800 324 W HA 0.008 4.673 4.660 0.008 0.000 0.249 324 W C 1.372 177.951 176.519 0.100 0.000 1.294 324 W CA -0.265 57.123 57.345 0.072 0.000 1.402 324 W CB -0.728 28.750 29.460 0.030 0.000 1.126 324 W HN -0.048 nan 8.180 nan 0.000 0.652 325 F N 3.068 122.886 119.950 -0.221 0.000 2.134 325 F HA -0.058 4.473 4.527 0.007 0.000 0.299 325 F C 2.654 178.500 175.800 0.077 0.000 1.097 325 F CA 2.565 60.521 58.000 -0.072 0.000 1.264 325 F CB -0.669 38.131 39.000 -0.333 0.000 1.001 325 F HN -0.089 nan 8.300 nan 0.000 0.479 326 A N 0.021 123.022 122.820 0.302 0.000 2.024 326 A HA -0.092 4.232 4.320 0.007 0.000 0.220 326 A C 2.278 179.951 177.584 0.148 0.000 1.164 326 A CA 1.582 53.749 52.037 0.216 0.000 0.643 326 A CB -1.397 17.688 19.000 0.142 0.000 0.806 326 A HN 0.434 nan 8.150 nan 0.000 0.451 327 A N -1.135 121.778 122.820 0.154 0.000 2.167 327 A HA 0.226 4.550 4.320 0.007 0.000 0.214 327 A C 1.646 179.282 177.584 0.086 0.000 1.151 327 A CA 0.851 52.961 52.037 0.121 0.000 0.735 327 A CB -0.282 18.805 19.000 0.145 0.000 0.802 327 A HN 0.350 nan 8.150 nan 0.000 0.467 328 L N -0.933 120.321 121.223 0.053 0.000 2.376 328 L HA 0.100 4.445 4.340 0.007 0.000 0.219 328 L C 1.895 178.793 176.870 0.047 0.000 1.133 328 L CA 1.239 56.079 54.840 -0.000 0.000 0.816 328 L CB -1.467 40.497 42.059 -0.158 0.000 0.933 328 L HN 0.651 nan 8.230 nan 0.000 0.449 329 G N -0.447 108.385 108.800 0.055 0.000 2.160 329 G HA2 -0.283 3.681 3.960 0.007 0.000 0.251 329 G HA3 -0.283 3.681 3.960 0.007 0.000 0.251 329 G C 0.377 175.273 174.900 -0.007 0.000 1.008 329 G CA 0.308 45.442 45.100 0.056 0.000 0.724 329 G HN 0.322 nan 8.290 nan 0.000 0.514 330 L N -0.086 121.115 121.223 -0.036 0.000 2.436 330 L HA 0.749 5.093 4.340 0.007 0.000 0.265 330 L C 1.135 177.801 176.870 -0.341 0.000 1.168 330 L CA -0.391 54.328 54.840 -0.203 0.000 0.815 330 L CB 0.770 42.841 42.059 0.020 0.000 1.109 330 L HN 0.569 nan 8.230 nan 0.000 0.462 331 R N 1.341 121.455 120.500 -0.643 0.000 2.690 331 R HA 0.427 4.772 4.340 0.007 0.000 0.269 331 R C -2.249 173.989 176.300 -0.103 0.000 1.037 331 R CA -0.958 54.938 56.100 -0.339 0.000 0.877 331 R CB 1.557 31.624 30.300 -0.387 0.000 1.255 331 R HN 0.669 nan 8.270 nan 0.000 0.467 332 W N 2.083 123.324 121.300 -0.098 0.000 3.083 332 W HA 0.393 5.057 4.660 0.007 0.000 0.333 332 W C -0.948 175.624 176.519 0.088 0.000 1.217 332 W CA -1.056 56.295 57.345 0.010 0.000 1.170 332 W CB 1.960 31.342 29.460 -0.130 0.000 1.437 332 W HN 0.669 nan 8.180 nan 0.000 0.557 333 Y N 1.105 121.352 120.300 -0.089 0.000 2.397 333 Y HA 0.452 5.006 4.550 0.007 0.000 0.335 333 Y C 0.940 177.070 175.900 0.384 0.000 1.213 333 Y CA 0.202 58.327 58.100 0.041 0.000 1.391 333 Y CB 0.089 38.450 38.460 -0.166 0.000 1.293 333 Y HN 0.376 nan 8.280 nan 0.000 0.557 334 A N 2.521 125.594 122.820 0.422 0.000 1.968 334 A HA 0.000 4.324 4.320 0.007 0.000 0.217 334 A C 0.557 178.512 177.584 0.618 0.000 1.169 334 A CA 0.695 53.011 52.037 0.464 0.000 0.638 334 A CB -0.336 18.787 19.000 0.205 0.000 0.812 334 A HN 0.698 nan 8.150 nan 0.000 0.446 335 L N 1.523 123.054 121.223 0.514 0.000 2.294 335 L HA 0.454 4.798 4.340 0.007 0.000 0.283 335 L C -2.660 174.361 176.870 0.252 0.000 1.015 335 L CA -2.263 52.767 54.840 0.317 0.000 0.831 335 L CB 1.851 44.030 42.059 0.201 0.000 1.217 335 L HN -0.051 nan 8.230 nan 0.000 0.420 336 P HA 0.361 nan 4.420 nan 0.000 0.291 336 P C -1.442 175.763 177.300 -0.157 0.000 1.340 336 P CA -0.317 62.645 63.100 -0.229 0.000 0.799 336 P CB 1.414 32.588 31.700 -0.876 0.000 0.917 337 A N 4.368 127.106 122.820 -0.136 0.000 2.466 337 A HA 0.431 4.756 4.320 0.007 0.000 0.291 337 A C -0.364 176.986 177.584 -0.389 0.000 1.234 337 A CA -0.649 51.239 52.037 -0.250 0.000 0.752 337 A CB 0.807 19.700 19.000 -0.178 0.000 1.153 337 A HN 0.294 nan 8.150 nan 0.000 0.458 338 V N 2.872 122.348 119.914 -0.730 0.000 2.508 338 V HA 0.290 4.415 4.120 0.007 0.000 0.281 338 V C 1.212 176.900 176.094 -0.678 0.000 1.041 338 V CA 1.034 62.876 62.300 -0.764 0.000 1.016 338 V CB 1.151 32.331 31.823 -1.071 0.000 0.984 338 V HN 1.086 nan 8.190 nan 0.000 0.478 339 S N 1.806 117.316 115.700 -0.316 0.000 2.666 339 S HA 0.039 4.514 4.470 0.007 0.000 0.239 339 S C 0.836 175.415 174.600 -0.034 0.000 1.031 339 S CA 0.118 58.221 58.200 -0.161 0.000 1.015 339 S CB -0.370 62.770 63.200 -0.099 0.000 0.981 339 S HN 0.911 nan 8.310 nan 0.000 0.547 340 N N 0.352 119.037 118.700 -0.025 0.000 2.205 340 N HA 0.288 5.032 4.740 0.007 0.000 0.201 340 N C 0.201 175.750 175.510 0.065 0.000 1.128 340 N CA -0.478 52.598 53.050 0.043 0.000 0.867 340 N CB 0.081 38.604 38.487 0.059 0.000 0.996 340 N HN 0.256 nan 8.380 nan 0.000 0.503 341 M N 1.343 120.987 119.600 0.074 0.000 2.288 341 M HA 0.271 4.755 4.480 0.007 0.000 0.334 341 M C -0.498 175.918 176.300 0.194 0.000 1.150 341 M CA -0.788 54.587 55.300 0.125 0.000 1.118 341 M CB 2.256 34.946 32.600 0.149 0.000 1.501 341 M HN 0.129 nan 8.290 nan 0.000 0.462 342 L N 3.162 124.482 121.223 0.162 0.000 2.292 342 L HA 0.427 4.771 4.340 0.007 0.000 0.284 342 L C -1.132 175.849 176.870 0.185 0.000 1.065 342 L CA -0.767 54.166 54.840 0.155 0.000 0.806 342 L CB 0.887 42.993 42.059 0.078 0.000 1.175 342 L HN 0.568 nan 8.230 nan 0.000 0.431 343 L N 5.572 126.912 121.223 0.195 0.000 2.262 343 L HA 0.437 4.781 4.340 0.007 0.000 0.288 343 L C -0.447 176.457 176.870 0.057 0.000 1.035 343 L CA 0.228 55.086 54.840 0.030 0.000 0.820 343 L CB 1.001 43.075 42.059 0.025 0.000 1.204 343 L HN 0.608 nan 8.230 nan 0.000 0.424 344 E N 6.385 126.540 120.200 -0.075 0.000 2.175 344 E HA 0.431 4.786 4.350 0.007 0.000 0.278 344 E C -1.518 175.012 176.600 -0.116 0.000 0.969 344 E CA -0.445 55.922 56.400 -0.056 0.000 0.796 344 E CB 1.197 30.860 29.700 -0.061 0.000 1.104 344 E HN 0.737 nan 8.360 nan 0.000 0.395 345 I N 2.571 123.075 120.570 -0.111 0.000 2.534 345 I HA 0.241 4.416 4.170 0.007 0.000 0.286 345 I C 0.682 176.619 176.117 -0.301 0.000 1.094 345 I CA -0.611 60.514 61.300 -0.292 0.000 1.055 345 I CB 1.995 39.747 38.000 -0.414 0.000 1.225 345 I HN 0.781 nan 8.210 nan 0.000 0.435 346 G N 4.082 112.772 108.800 -0.182 0.000 2.283 346 G HA2 -0.116 3.849 3.960 0.007 0.000 0.280 346 G HA3 -0.116 3.849 3.960 0.007 0.000 0.280 346 G C 1.043 176.029 174.900 0.142 0.000 1.029 346 G CA 0.757 45.913 45.100 0.092 0.000 0.840 346 G HN 1.610 nan 8.290 nan 0.000 0.505 347 G N -1.871 106.953 108.800 0.041 0.000 2.253 347 G HA2 -0.250 3.714 3.960 0.007 0.000 0.251 347 G HA3 -0.250 3.714 3.960 0.007 0.000 0.251 347 G C 0.580 175.447 174.900 -0.055 0.000 0.998 347 G CA 0.465 45.582 45.100 0.029 0.000 0.621 347 G HN 1.323 nan 8.290 nan 0.000 0.524 348 L N 0.879 122.018 121.223 -0.140 0.000 2.397 348 L HA 0.499 4.843 4.340 0.007 0.000 0.271 348 L C 0.405 177.076 176.870 -0.332 0.000 1.148 348 L CA 0.011 54.652 54.840 -0.331 0.000 0.825 348 L CB 0.817 42.572 42.059 -0.507 0.000 1.117 348 L HN 0.202 nan 8.230 nan 0.000 0.456 349 E N 2.840 122.783 120.200 -0.428 0.000 2.145 349 E HA 0.313 4.668 4.350 0.007 0.000 0.262 349 E C -1.407 174.960 176.600 -0.388 0.000 0.883 349 E CA -0.364 55.868 56.400 -0.280 0.000 0.748 349 E CB 1.223 30.835 29.700 -0.147 0.000 1.140 349 E HN 0.269 nan 8.360 nan 0.000 0.417 350 F N 2.182 122.111 119.950 -0.036 0.000 2.334 350 F HA 0.080 4.612 4.527 0.009 0.000 0.365 350 F C 1.627 177.465 175.800 0.064 0.000 1.124 350 F CA -0.394 57.611 58.000 0.008 0.000 1.166 350 F CB 0.929 39.918 39.000 -0.018 0.000 1.355 350 F HN 0.415 nan 8.300 nan 0.000 0.532 351 S N 1.492 117.299 115.700 0.179 0.000 2.481 351 S HA 0.206 4.680 4.470 0.007 0.000 0.231 351 S C 0.826 175.554 174.600 0.212 0.000 0.996 351 S CA 0.310 58.608 58.200 0.163 0.000 0.942 351 S CB 0.053 63.328 63.200 0.125 0.000 0.768 351 S HN 0.493 nan 8.310 nan 0.000 0.520 352 A N 0.545 123.535 122.820 0.284 0.000 2.410 352 A HA 0.831 5.155 4.320 0.007 0.000 0.289 352 A C -0.198 177.622 177.584 0.393 0.000 1.200 352 A CA -0.203 52.023 52.037 0.314 0.000 0.751 352 A CB 0.914 20.085 19.000 0.285 0.000 1.161 352 A HN 0.952 nan 8.150 nan 0.000 0.459 353 A N 4.163 127.164 122.820 0.302 0.000 3.422 353 A HA 0.638 4.963 4.320 0.007 0.000 0.271 353 A C -3.065 174.653 177.584 0.224 0.000 1.104 353 A CA -0.976 51.203 52.037 0.237 0.000 0.899 353 A CB 0.401 19.543 19.000 0.237 0.000 1.309 353 A HN 0.488 nan 8.150 nan 0.000 0.580 354 P HA 0.402 nan 4.420 nan 0.000 0.267 354 P C -0.739 176.535 177.300 -0.043 0.000 1.205 354 P CA 0.424 63.470 63.100 -0.090 0.000 0.765 354 P CB 0.234 31.831 31.700 -0.171 0.000 0.828 355 F N 0.086 119.948 119.950 -0.146 0.000 2.577 355 F HA 0.778 5.309 4.527 0.006 0.000 0.318 355 F C -0.491 175.216 175.800 -0.155 0.000 1.065 355 F CA -1.238 56.685 58.000 -0.129 0.000 0.929 355 F CB 1.700 40.522 39.000 -0.297 0.000 1.237 355 F HN 0.364 nan 8.300 nan 0.000 0.468 356 S N 0.677 116.457 115.700 0.134 0.000 2.564 356 S HA 0.947 5.422 4.470 0.007 0.000 0.274 356 S C -0.703 173.859 174.600 -0.064 0.000 1.124 356 S CA -0.150 58.067 58.200 0.028 0.000 0.869 356 S CB 1.489 64.800 63.200 0.185 0.000 1.105 356 S HN 1.417 nan 8.310 nan 0.000 0.472 357 G N 0.257 108.972 108.800 -0.141 0.000 3.340 357 G HA2 0.755 4.719 3.960 0.007 0.000 0.176 357 G HA3 0.755 4.719 3.960 0.007 0.000 0.176 357 G C -1.403 173.481 174.900 -0.026 0.000 1.103 357 G CA -0.455 44.488 45.100 -0.261 0.000 0.779 357 G HN 1.071 nan 8.290 nan 0.000 0.673 358 W N -1.619 119.679 121.300 -0.003 0.000 2.975 358 W HA 0.811 5.474 4.660 0.005 0.000 0.342 358 W C -1.649 174.860 176.519 -0.016 0.000 1.168 358 W CA -2.181 55.179 57.345 0.025 0.000 1.141 358 W CB 0.429 29.953 29.460 0.106 0.000 1.445 358 W HN 0.397 nan 8.180 nan 0.000 0.560 359 Y N 2.521 123.029 120.300 0.346 0.000 2.336 359 Y HA 0.245 4.800 4.550 0.008 0.000 0.331 359 Y C 0.969 176.953 175.900 0.141 0.000 1.211 359 Y CA -0.508 57.674 58.100 0.138 0.000 1.346 359 Y CB 1.089 39.538 38.460 -0.018 0.000 1.271 359 Y HN 0.421 nan 8.280 nan 0.000 0.538 360 M N 2.311 122.062 119.600 0.252 0.000 2.188 360 M HA 0.158 4.643 4.480 0.007 0.000 0.357 360 M C 1.132 177.451 176.300 0.031 0.000 1.204 360 M CA -0.125 55.260 55.300 0.141 0.000 1.095 360 M CB 0.988 33.643 32.600 0.091 0.000 1.604 360 M HN 0.861 nan 8.290 nan 0.000 0.464 361 S N 1.332 117.005 115.700 -0.044 0.000 2.400 361 S HA -0.176 4.299 4.470 0.007 0.000 0.232 361 S C 1.505 175.985 174.600 -0.199 0.000 1.025 361 S CA 1.960 60.052 58.200 -0.180 0.000 0.993 361 S CB -1.265 61.860 63.200 -0.126 0.000 0.808 361 S HN 0.929 nan 8.310 nan 0.000 0.478 362 T N 0.107 114.578 114.554 -0.140 0.000 2.962 362 T HA -0.021 4.333 4.350 0.007 0.000 0.270 362 T C 1.521 176.087 174.700 -0.223 0.000 1.088 362 T CA 1.199 63.170 62.100 -0.215 0.000 1.127 362 T CB -0.590 68.113 68.868 -0.275 0.000 0.883 362 T HN 0.617 nan 8.240 nan 0.000 0.493 363 E N 0.912 121.006 120.200 -0.177 0.000 2.110 363 E HA -0.029 4.325 4.350 0.007 0.000 0.193 363 E C 1.984 178.356 176.600 -0.380 0.000 0.988 363 E CA 1.331 57.632 56.400 -0.166 0.000 0.804 363 E CB -0.296 29.441 29.700 0.061 0.000 0.745 363 E HN 0.600 nan 8.360 nan 0.000 0.458 364 I N 0.098 120.317 120.570 -0.585 0.000 2.368 364 I HA -0.034 4.141 4.170 0.007 0.000 0.238 364 I C 2.576 178.354 176.117 -0.566 0.000 1.076 364 I CA 0.914 61.685 61.300 -0.882 0.000 1.397 364 I CB -0.491 36.862 38.000 -1.079 0.000 1.141 364 I HN 0.091 nan 8.210 nan 0.000 0.430 365 G N 0.098 108.665 108.800 -0.388 0.000 2.422 365 G HA2 -0.152 3.813 3.960 0.007 0.000 0.218 365 G HA3 -0.152 3.813 3.960 0.007 0.000 0.218 365 G C 1.602 176.395 174.900 -0.178 0.000 1.140 365 G CA 1.459 46.422 45.100 -0.228 0.000 0.775 365 G HN 0.299 nan 8.290 nan 0.000 0.545 366 T N -0.068 114.359 114.554 -0.211 0.000 2.980 366 T HA 0.104 4.458 4.350 0.007 0.000 0.239 366 T C 2.520 177.117 174.700 -0.173 0.000 1.011 366 T CA 0.240 62.234 62.100 -0.177 0.000 1.171 366 T CB 0.087 68.835 68.868 -0.201 0.000 0.873 366 T HN 0.014 nan 8.240 nan 0.000 0.431 367 R N 2.010 122.388 120.500 -0.202 0.000 2.056 367 R HA 0.153 4.497 4.340 0.007 0.000 0.227 367 R C 2.157 178.352 176.300 -0.176 0.000 1.149 367 R CA 1.047 57.040 56.100 -0.179 0.000 0.937 367 R CB -1.175 29.025 30.300 -0.167 0.000 0.835 367 R HN 0.320 nan 8.270 nan 0.000 0.430 368 N N 1.044 119.596 118.700 -0.247 0.000 2.223 368 N HA -0.086 4.659 4.740 0.007 0.000 0.185 368 N C 1.927 177.398 175.510 -0.064 0.000 1.016 368 N CA 0.980 53.902 53.050 -0.213 0.000 0.863 368 N CB -0.135 37.959 38.487 -0.655 0.000 0.983 368 N HN 0.212 nan 8.380 nan 0.000 0.429 369 L N -0.957 120.173 121.223 -0.156 0.000 2.298 369 L HA 0.089 4.433 4.340 0.007 0.000 0.209 369 L C 1.421 178.327 176.870 0.060 0.000 1.084 369 L CA 0.461 55.297 54.840 -0.006 0.000 0.816 369 L CB 0.167 42.189 42.059 -0.063 0.000 0.967 369 L HN 0.139 nan 8.230 nan 0.000 0.460 370 C N -1.578 117.715 119.300 -0.013 0.000 3.019 370 C HA 0.167 4.631 4.460 0.007 0.000 0.295 370 C C 0.693 175.668 174.990 -0.026 0.000 1.256 370 C CA -0.930 58.087 59.018 -0.002 0.000 1.706 370 C CB -0.263 27.462 27.740 -0.025 0.000 2.153 370 C HN 0.301 nan 8.230 nan 0.000 0.618 371 D N 2.574 122.926 120.400 -0.080 0.000 2.525 371 D HA 0.049 4.694 4.640 0.007 0.000 0.235 371 D C -1.404 174.854 176.300 -0.070 0.000 1.137 371 D CA -0.965 52.954 54.000 -0.136 0.000 0.868 371 D CB 0.583 41.142 40.800 -0.401 0.000 1.180 371 D HN 0.156 nan 8.370 nan 0.000 0.465 372 P HA -0.131 nan 4.420 nan 0.000 0.220 372 P C 0.725 178.094 177.300 0.116 0.000 1.148 372 P CA 1.236 64.396 63.100 0.100 0.000 0.803 372 P CB -0.007 31.778 31.700 0.141 0.000 0.782 373 H N -2.881 116.200 119.070 0.019 0.000 2.517 373 H HA 0.348 4.908 4.556 0.007 0.000 0.282 373 H C 0.955 176.291 175.328 0.013 0.000 1.023 373 H CA -0.115 55.941 56.048 0.013 0.000 1.169 373 H CB 0.070 29.840 29.762 0.014 0.000 1.454 373 H HN -0.024 nan 8.280 nan 0.000 0.556 374 R N -0.075 120.317 120.500 -0.181 0.000 2.769 374 R HA 0.183 4.528 4.340 0.007 0.000 0.117 374 R C 1.190 177.449 176.300 -0.067 0.000 1.152 374 R CA -0.669 55.363 56.100 -0.113 0.000 0.887 374 R CB -0.809 29.442 30.300 -0.082 0.000 1.099 374 R HN 0.099 nan 8.270 nan 0.000 0.398 375 Y N 1.485 121.812 120.300 0.045 0.000 2.352 375 Y HA -0.034 4.520 4.550 0.007 0.000 0.292 375 Y C 0.761 176.693 175.900 0.053 0.000 1.136 375 Y CA 1.389 59.535 58.100 0.075 0.000 1.227 375 Y CB -0.140 38.413 38.460 0.155 0.000 0.991 375 Y HN 0.557 nan 8.280 nan 0.000 0.545 376 N N 0.689 119.482 118.700 0.155 0.000 2.727 376 N HA -0.216 4.528 4.740 0.007 0.000 0.251 376 N C 0.366 175.954 175.510 0.131 0.000 1.040 376 N CA 0.364 53.478 53.050 0.107 0.000 0.712 376 N CB -1.085 37.448 38.487 0.077 0.000 0.912 376 N HN 0.599 nan 8.380 nan 0.000 0.545 377 I N -3.226 117.432 120.570 0.146 0.000 3.883 377 I HA 0.066 4.241 4.170 0.007 0.000 0.326 377 I C 1.716 177.915 176.117 0.137 0.000 1.283 377 I CA -0.449 60.934 61.300 0.137 0.000 1.161 377 I CB 0.040 38.124 38.000 0.140 0.000 1.012 377 I HN 0.091 nan 8.210 nan 0.000 0.421 378 L N 1.584 122.899 121.223 0.154 0.000 2.012 378 L HA -0.195 4.149 4.340 0.007 0.000 0.210 378 L C 2.557 179.620 176.870 0.322 0.000 1.073 378 L CA 1.971 56.934 54.840 0.206 0.000 0.748 378 L CB -0.949 41.201 42.059 0.151 0.000 0.891 378 L HN 0.443 nan 8.230 nan 0.000 0.431 379 E N -0.919 119.472 120.200 0.318 0.000 2.051 379 E HA -0.234 4.121 4.350 0.007 0.000 0.192 379 E C 1.770 178.406 176.600 0.060 0.000 0.991 379 E CA 1.324 57.852 56.400 0.214 0.000 0.799 379 E CB 0.057 29.826 29.700 0.115 0.000 0.748 379 E HN 0.509 nan 8.360 nan 0.000 0.449 380 D N -0.012 120.420 120.400 0.053 0.000 2.116 380 D HA -0.166 4.479 4.640 0.007 0.000 0.193 380 D C 2.047 178.329 176.300 -0.031 0.000 0.998 380 D CA 1.097 55.092 54.000 -0.008 0.000 0.836 380 D CB -0.299 40.505 40.800 0.008 0.000 0.951 380 D HN 0.101 nan 8.370 nan 0.000 0.449 381 V N 1.285 121.229 119.914 0.049 0.000 2.427 381 V HA -0.182 3.942 4.120 0.007 0.000 0.248 381 V C 2.495 178.650 176.094 0.102 0.000 1.051 381 V CA 1.667 64.030 62.300 0.105 0.000 1.048 381 V CB -0.702 31.252 31.823 0.218 0.000 0.666 381 V HN 0.183 nan 8.190 nan 0.000 0.456 382 A N -0.282 122.620 122.820 0.137 0.000 1.930 382 A HA -0.121 4.203 4.320 0.007 0.000 0.217 382 A C 2.385 179.941 177.584 -0.047 0.000 1.175 382 A CA 1.764 53.878 52.037 0.128 0.000 0.627 382 A CB -0.562 18.623 19.000 0.307 0.000 0.815 382 A HN 0.324 nan 8.150 nan 0.000 0.443 383 V N -0.627 119.212 119.914 -0.126 0.000 2.287 383 V HA -0.349 3.776 4.120 0.007 0.000 0.248 383 V C 2.657 178.595 176.094 -0.259 0.000 1.053 383 V CA 2.174 64.360 62.300 -0.191 0.000 1.027 383 V CB -1.132 30.581 31.823 -0.184 0.000 0.646 383 V HN 0.714 nan 8.190 nan 0.000 0.447 384 C N -0.411 118.660 119.300 -0.381 0.000 2.413 384 C HA -0.188 4.276 4.460 0.007 0.000 0.277 384 C C 2.665 177.250 174.990 -0.675 0.000 1.265 384 C CA 1.168 59.709 59.018 -0.795 0.000 1.752 384 C CB -1.060 25.821 27.740 -1.432 0.000 1.998 384 C HN 0.537 nan 8.230 nan 0.000 0.489 385 M N -0.161 119.297 119.600 -0.237 0.000 2.618 385 M HA 0.024 4.508 4.480 0.007 0.000 0.240 385 M C 0.544 176.844 176.300 0.000 0.000 1.123 385 M CA 0.948 56.283 55.300 0.057 0.000 1.060 385 M CB -0.436 32.285 32.600 0.201 0.000 1.535 385 M HN 0.294 nan 8.290 nan 0.000 0.507 386 D N 0.868 121.214 120.400 -0.090 0.000 2.800 386 D HA -0.141 4.503 4.640 0.007 0.000 0.232 386 D C -0.801 175.472 176.300 -0.045 0.000 1.137 386 D CA 0.373 54.325 54.000 -0.080 0.000 0.718 386 D CB -0.795 39.971 40.800 -0.058 0.000 1.084 386 D HN 0.297 nan 8.370 nan 0.000 0.432 387 L N -0.229 120.971 121.223 -0.038 0.000 2.439 387 L HA 0.375 4.719 4.340 0.007 0.000 0.259 387 L C 0.907 177.721 176.870 -0.095 0.000 1.129 387 L CA -0.723 54.115 54.840 -0.003 0.000 0.803 387 L CB 0.576 42.697 42.059 0.104 0.000 1.161 387 L HN 0.012 nan 8.230 nan 0.000 0.462 388 D N 0.286 120.650 120.400 -0.060 0.000 2.435 388 D HA 0.015 4.659 4.640 0.007 0.000 0.230 388 D C 1.044 177.143 176.300 -0.336 0.000 1.215 388 D CA -0.212 53.710 54.000 -0.130 0.000 0.947 388 D CB 0.661 41.442 40.800 -0.032 0.000 1.048 388 D HN 0.576 nan 8.370 nan 0.000 0.512 389 T N 0.591 114.757 114.554 -0.647 0.000 3.215 389 T HA 0.055 4.409 4.350 0.007 0.000 0.254 389 T C 1.460 175.756 174.700 -0.672 0.000 1.149 389 T CA 0.178 61.447 62.100 -1.385 0.000 1.042 389 T CB 0.004 68.036 68.868 -1.394 0.000 0.966 389 T HN 0.208 nan 8.240 nan 0.000 0.534 390 R N 0.302 120.626 120.500 -0.293 0.000 2.280 390 R HA 0.254 4.598 4.340 0.007 0.000 0.195 390 R C 0.780 177.096 176.300 0.027 0.000 0.935 390 R CA 0.351 56.389 56.100 -0.104 0.000 1.033 390 R CB 0.393 30.641 30.300 -0.086 0.000 0.964 390 R HN 0.319 nan 8.270 nan 0.000 0.489 391 T N -1.111 113.501 114.554 0.097 0.000 2.886 391 T HA 0.119 4.473 4.350 0.007 0.000 0.292 391 T C 1.168 176.049 174.700 0.302 0.000 1.012 391 T CA -0.581 61.617 62.100 0.163 0.000 0.982 391 T CB 1.626 70.552 68.868 0.097 0.000 1.018 391 T HN 0.234 nan 8.240 nan 0.000 0.451 392 T N 0.994 115.679 114.554 0.218 0.000 2.788 392 T HA -0.110 4.244 4.350 0.007 0.000 0.268 392 T C 1.954 176.715 174.700 0.102 0.000 1.044 392 T CA 1.695 63.885 62.100 0.151 0.000 1.139 392 T CB -0.573 68.334 68.868 0.066 0.000 0.867 392 T HN 0.648 nan 8.240 nan 0.000 0.454 393 S N 1.646 117.407 115.700 0.103 0.000 2.603 393 S HA 0.063 4.537 4.470 0.007 0.000 0.220 393 S C 2.006 176.657 174.600 0.086 0.000 0.967 393 S CA 0.431 58.672 58.200 0.069 0.000 0.920 393 S CB -0.646 62.585 63.200 0.052 0.000 0.773 393 S HN 0.733 nan 8.310 nan 0.000 0.529 394 S N 1.735 117.523 115.700 0.148 0.000 2.527 394 S HA 0.213 4.688 4.470 0.007 0.000 0.222 394 S C 0.996 175.683 174.600 0.145 0.000 0.985 394 S CA 0.143 58.438 58.200 0.158 0.000 0.921 394 S CB -0.985 62.344 63.200 0.215 0.000 0.772 394 S HN 0.616 nan 8.310 nan 0.000 0.529 395 L N 0.821 122.097 121.223 0.089 0.000 3.843 395 L HA -0.186 4.159 4.340 0.007 0.000 0.411 395 L C 1.716 178.601 176.870 0.026 0.000 1.205 395 L CA 0.728 55.564 54.840 -0.008 0.000 0.945 395 L CB -2.526 39.534 42.059 0.002 0.000 1.929 395 L HN 0.743 nan 8.230 nan 0.000 0.934 396 W N 0.238 121.549 121.300 0.018 0.000 2.342 396 W HA -0.195 4.469 4.660 0.007 0.000 0.297 396 W C 1.744 178.278 176.519 0.026 0.000 1.213 396 W CA 1.490 58.848 57.345 0.022 0.000 1.251 396 W CB -0.722 28.747 29.460 0.016 0.000 1.136 396 W HN 0.270 nan 8.180 nan 0.000 0.526 397 K N 0.938 120.915 120.400 -0.706 0.000 2.057 397 K HA -0.157 4.168 4.320 0.007 0.000 0.206 397 K C 1.551 178.010 176.600 -0.234 0.000 1.050 397 K CA 2.305 58.213 56.287 -0.631 0.000 0.935 397 K CB -0.289 31.685 32.500 -0.875 0.000 0.715 397 K HN 0.049 nan 8.250 nan 0.000 0.439 398 D N 0.483 120.774 120.400 -0.181 0.000 2.117 398 D HA -0.120 4.524 4.640 0.007 0.000 0.198 398 D C 1.621 177.914 176.300 -0.011 0.000 0.982 398 D CA 1.188 55.137 54.000 -0.085 0.000 0.828 398 D CB 0.064 40.823 40.800 -0.069 0.000 0.967 398 D HN 0.111 nan 8.370 nan 0.000 0.464 399 K N 0.561 120.980 120.400 0.032 0.000 2.025 399 K HA -0.006 4.318 4.320 0.007 0.000 0.207 399 K C 2.229 178.894 176.600 0.108 0.000 1.049 399 K CA 1.171 57.507 56.287 0.081 0.000 0.933 399 K CB -0.181 32.389 32.500 0.116 0.000 0.714 399 K HN 0.078 nan 8.250 nan 0.000 0.438 400 A N 1.583 124.487 122.820 0.140 0.000 1.902 400 A HA -0.116 4.208 4.320 0.007 0.000 0.217 400 A C 2.390 180.055 177.584 0.134 0.000 1.181 400 A CA 1.835 53.978 52.037 0.178 0.000 0.623 400 A CB -0.751 18.389 19.000 0.233 0.000 0.818 400 A HN 0.340 nan 8.150 nan 0.000 0.443 401 A N -0.520 122.339 122.820 0.065 0.000 1.908 401 A HA -0.047 4.278 4.320 0.007 0.000 0.218 401 A C 2.233 179.834 177.584 0.029 0.000 1.181 401 A CA 1.881 53.933 52.037 0.024 0.000 0.627 401 A CB -0.979 17.997 19.000 -0.040 0.000 0.818 401 A HN 0.404 nan 8.150 nan 0.000 0.445 402 V N 0.384 120.322 119.914 0.040 0.000 2.343 402 V HA -0.221 3.904 4.120 0.007 0.000 0.247 402 V C 2.557 178.698 176.094 0.078 0.000 1.051 402 V CA 2.179 64.511 62.300 0.053 0.000 1.036 402 V CB -0.678 31.181 31.823 0.061 0.000 0.654 402 V HN 0.554 nan 8.190 nan 0.000 0.451 403 E N -0.126 120.143 120.200 0.116 0.000 2.107 403 E HA -0.104 4.251 4.350 0.007 0.000 0.191 403 E C 2.156 178.831 176.600 0.125 0.000 0.982 403 E CA 1.107 57.606 56.400 0.166 0.000 0.809 403 E CB -0.267 29.505 29.700 0.119 0.000 0.756 403 E HN 0.580 nan 8.360 nan 0.000 0.459 404 I N 1.886 122.551 120.570 0.158 0.000 2.226 404 I HA -0.269 3.905 4.170 0.007 0.000 0.245 404 I C 2.192 178.313 176.117 0.008 0.000 1.100 404 I CA 0.893 62.289 61.300 0.161 0.000 1.374 404 I CB -0.356 37.781 38.000 0.229 0.000 1.057 404 I HN 0.064 nan 8.210 nan 0.000 0.413 405 N N 0.709 119.404 118.700 -0.007 0.000 2.120 405 N HA -0.183 4.561 4.740 0.007 0.000 0.188 405 N C 1.929 177.407 175.510 -0.053 0.000 1.024 405 N CA 1.298 54.320 53.050 -0.048 0.000 0.852 405 N CB -0.212 38.255 38.487 -0.033 0.000 1.003 405 N HN 0.216 nan 8.380 nan 0.000 0.424 406 L N 1.464 122.660 121.223 -0.045 0.000 2.093 406 L HA -0.000 4.344 4.340 0.007 0.000 0.208 406 L C 2.224 178.984 176.870 -0.184 0.000 1.085 406 L CA 1.273 56.053 54.840 -0.099 0.000 0.755 406 L CB -0.718 41.271 42.059 -0.117 0.000 0.904 406 L HN 0.044 nan 8.230 nan 0.000 0.435 407 A N -1.061 121.616 122.820 -0.239 0.000 1.902 407 A HA -0.143 4.181 4.320 0.007 0.000 0.217 407 A C 2.256 179.755 177.584 -0.141 0.000 1.181 407 A CA 1.962 53.785 52.037 -0.356 0.000 0.623 407 A CB -1.105 17.368 19.000 -0.878 0.000 0.818 407 A HN 0.283 nan 8.150 nan 0.000 0.443 408 V N 0.085 119.937 119.914 -0.103 0.000 2.255 408 V HA -0.303 3.822 4.120 0.007 0.000 0.247 408 V C 2.598 178.683 176.094 -0.015 0.000 1.051 408 V CA 2.162 64.432 62.300 -0.050 0.000 1.018 408 V CB -0.850 30.865 31.823 -0.181 0.000 0.641 408 V HN 0.574 nan 8.190 nan 0.000 0.445 409 L N -0.578 120.609 121.223 -0.061 0.000 2.012 409 L HA -0.247 4.097 4.340 0.007 0.000 0.210 409 L C 2.632 179.522 176.870 0.034 0.000 1.073 409 L CA 2.322 57.145 54.840 -0.027 0.000 0.748 409 L CB -0.797 41.245 42.059 -0.027 0.000 0.891 409 L HN 0.496 nan 8.230 nan 0.000 0.431 410 H N -0.711 118.310 119.070 -0.083 0.000 2.353 410 H HA -0.122 4.438 4.556 0.008 0.000 0.300 410 H C 2.291 177.599 175.328 -0.034 0.000 1.090 410 H CA 1.881 57.872 56.048 -0.094 0.000 1.327 410 H CB 0.100 29.742 29.762 -0.201 0.000 1.383 410 H HN 0.160 nan 8.280 nan 0.000 0.508 411 S N -0.486 115.169 115.700 -0.075 0.000 2.371 411 S HA -0.064 4.411 4.470 0.007 0.000 0.224 411 S C 1.792 176.363 174.600 -0.048 0.000 1.029 411 S CA 0.966 59.105 58.200 -0.103 0.000 0.978 411 S CB -0.349 62.873 63.200 0.036 0.000 0.833 411 S HN 0.315 nan 8.310 nan 0.000 0.466 412 F N 2.287 122.166 119.950 -0.117 0.000 2.146 412 F HA -0.084 4.447 4.527 0.007 0.000 0.298 412 F C 2.636 178.376 175.800 -0.101 0.000 1.096 412 F CA 1.044 59.000 58.000 -0.074 0.000 1.275 412 F CB -0.674 38.307 39.000 -0.031 0.000 1.008 412 F HN 0.213 nan 8.300 nan 0.000 0.480 413 Q N -0.315 119.522 119.800 0.062 0.000 2.050 413 Q HA -0.236 4.108 4.340 0.007 0.000 0.202 413 Q C 2.295 178.230 176.000 -0.108 0.000 0.980 413 Q CA 1.726 57.509 55.803 -0.033 0.000 0.840 413 Q CB -0.676 28.036 28.738 -0.044 0.000 0.898 413 Q HN 0.365 nan 8.270 nan 0.000 0.424 414 L N 0.652 121.747 121.223 -0.213 0.000 2.012 414 L HA -0.180 4.164 4.340 0.007 0.000 0.210 414 L C 2.067 178.849 176.870 -0.146 0.000 1.073 414 L CA 1.930 56.639 54.840 -0.219 0.000 0.748 414 L CB -0.473 41.377 42.059 -0.348 0.000 0.891 414 L HN 0.166 nan 8.230 nan 0.000 0.431 415 A N -1.248 121.480 122.820 -0.152 0.000 2.239 415 A HA -0.063 4.262 4.320 0.007 0.000 0.209 415 A C 0.810 178.327 177.584 -0.112 0.000 1.171 415 A CA 0.315 52.267 52.037 -0.142 0.000 0.768 415 A CB -0.476 18.401 19.000 -0.205 0.000 0.790 415 A HN 0.479 nan 8.150 nan 0.000 0.478 416 K N -1.146 119.202 120.400 -0.088 0.000 3.077 416 K HA -0.143 4.181 4.320 0.007 0.000 0.264 416 K C -0.666 175.901 176.600 -0.055 0.000 1.008 416 K CA 0.865 57.112 56.287 -0.065 0.000 0.740 416 K CB -2.573 29.890 32.500 -0.062 0.000 1.273 416 K HN 0.298 nan 8.250 nan 0.000 0.477 417 V N 1.070 120.963 119.914 -0.036 0.000 2.417 417 V HA 0.154 4.278 4.120 0.007 0.000 0.291 417 V C 0.837 177.013 176.094 0.137 0.000 1.024 417 V CA -0.701 61.608 62.300 0.015 0.000 0.861 417 V CB 1.973 33.730 31.823 -0.110 0.000 0.985 417 V HN 0.248 nan 8.190 nan 0.000 0.436 418 T N 6.338 120.924 114.554 0.055 0.000 2.908 418 T HA 0.404 4.759 4.350 0.007 0.000 0.301 418 T C -0.256 174.496 174.700 0.088 0.000 1.019 418 T CA 0.904 62.952 62.100 -0.087 0.000 1.152 418 T CB 0.054 68.700 68.868 -0.370 0.000 0.966 418 T HN 0.579 nan 8.240 nan 0.000 0.540 419 I N 2.531 123.093 120.570 -0.014 0.000 2.908 419 I HA 0.626 4.800 4.170 0.007 0.000 0.300 419 I C -1.551 174.585 176.117 0.031 0.000 1.385 419 I CA -0.932 60.403 61.300 0.058 0.000 1.004 419 I CB 1.922 39.864 38.000 -0.097 0.000 1.309 419 I HN 0.428 nan 8.210 nan 0.000 0.449 420 V N 5.298 125.303 119.914 0.152 0.000 2.656 420 V HA 0.480 4.604 4.120 0.007 0.000 0.307 420 V C -1.039 175.107 176.094 0.087 0.000 1.051 420 V CA -0.280 62.103 62.300 0.138 0.000 0.893 420 V CB 2.151 34.141 31.823 0.278 0.000 0.999 420 V HN 0.888 nan 8.190 nan 0.000 0.426 421 D N 3.979 124.406 120.400 0.045 0.000 2.358 421 D HA 0.150 4.794 4.640 0.007 0.000 0.244 421 D C 1.277 177.570 176.300 -0.012 0.000 1.163 421 D CA 0.208 54.217 54.000 0.015 0.000 0.945 421 D CB 0.475 41.257 40.800 -0.029 0.000 1.152 421 D HN 0.732 nan 8.370 nan 0.000 0.451 422 H N -0.020 118.976 119.070 -0.123 0.000 2.457 422 H HA -0.133 4.427 4.556 0.007 0.000 0.294 422 H C 0.998 176.193 175.328 -0.223 0.000 1.064 422 H CA 1.306 57.236 56.048 -0.197 0.000 1.330 422 H CB -0.586 29.006 29.762 -0.283 0.000 1.395 422 H HN 0.528 nan 8.280 nan 0.000 0.541 423 H N 1.239 120.102 119.070 -0.344 0.000 2.307 423 H HA 0.118 4.678 4.556 0.007 0.000 0.303 423 H C 2.542 177.847 175.328 -0.039 0.000 1.073 423 H CA 1.332 57.281 56.048 -0.165 0.000 1.338 423 H CB -0.345 29.291 29.762 -0.209 0.000 1.389 423 H HN 0.498 nan 8.280 nan 0.000 0.503 424 A N 1.593 124.464 122.820 0.084 0.000 1.877 424 A HA -0.096 4.229 4.320 0.007 0.000 0.216 424 A C 2.726 180.377 177.584 0.111 0.000 1.186 424 A CA 1.832 53.923 52.037 0.090 0.000 0.620 424 A CB -0.916 18.130 19.000 0.075 0.000 0.822 424 A HN 0.436 nan 8.150 nan 0.000 0.443 425 A N -0.185 122.699 122.820 0.105 0.000 1.865 425 A HA -0.175 4.149 4.320 0.007 0.000 0.217 425 A C 2.499 180.173 177.584 0.151 0.000 1.191 425 A CA 2.961 55.078 52.037 0.134 0.000 0.623 425 A CB -1.525 17.540 19.000 0.108 0.000 0.826 425 A HN 0.810 nan 8.150 nan 0.000 0.444 426 T N -2.940 111.686 114.554 0.119 0.000 2.812 426 T HA -0.070 4.284 4.350 0.007 0.000 0.264 426 T C 1.703 176.526 174.700 0.205 0.000 1.042 426 T CA 1.313 63.507 62.100 0.156 0.000 1.140 426 T CB -0.830 68.094 68.868 0.093 0.000 0.870 426 T HN 0.055 nan 8.240 nan 0.000 0.445 427 V N 2.855 122.865 119.914 0.160 0.000 2.324 427 V HA -0.199 3.926 4.120 0.007 0.000 0.250 427 V C 3.216 179.399 176.094 0.148 0.000 1.060 427 V CA 2.317 64.703 62.300 0.144 0.000 1.042 427 V CB -0.967 30.924 31.823 0.112 0.000 0.650 427 V HN 0.830 nan 8.190 nan 0.000 0.450 428 S N -0.772 115.026 115.700 0.164 0.000 2.428 428 S HA -0.153 4.321 4.470 0.007 0.000 0.230 428 S C 1.902 176.626 174.600 0.207 0.000 1.014 428 S CA 1.225 59.523 58.200 0.162 0.000 0.957 428 S CB -0.607 62.688 63.200 0.159 0.000 0.784 428 S HN 0.561 nan 8.310 nan 0.000 0.499 429 F N 2.046 122.058 119.950 0.104 0.000 2.325 429 F HA 0.178 4.709 4.527 0.007 0.000 0.299 429 F C 2.130 178.020 175.800 0.149 0.000 1.090 429 F CA 0.928 59.005 58.000 0.128 0.000 1.392 429 F CB -0.246 38.808 39.000 0.090 0.000 1.053 429 F HN 0.093 nan 8.300 nan 0.000 0.521 430 M N 0.345 120.026 119.600 0.135 0.000 2.117 430 M HA -0.177 4.307 4.480 0.007 0.000 0.262 430 M C 2.208 178.486 176.300 -0.036 0.000 1.065 430 M CA 1.554 56.877 55.300 0.037 0.000 1.114 430 M CB -1.221 31.446 32.600 0.111 0.000 1.361 430 M HN 0.108 nan 8.290 nan 0.000 0.408 431 K N -0.198 120.211 120.400 0.014 0.000 2.097 431 K HA -0.204 4.121 4.320 0.007 0.000 0.206 431 K C 1.957 178.541 176.600 -0.027 0.000 1.049 431 K CA 1.737 58.029 56.287 0.007 0.000 0.933 431 K CB -0.593 31.934 32.500 0.046 0.000 0.717 431 K HN 0.392 nan 8.250 nan 0.000 0.442 432 H N 0.039 119.025 119.070 -0.140 0.000 2.387 432 H HA -0.008 4.552 4.556 0.007 0.000 0.299 432 H C 1.639 176.808 175.328 -0.264 0.000 1.090 432 H CA 2.082 58.022 56.048 -0.180 0.000 1.332 432 H CB -0.131 29.512 29.762 -0.197 0.000 1.386 432 H HN 0.184 nan 8.280 nan 0.000 0.516 433 L N 0.167 121.103 121.223 -0.480 0.000 2.012 433 L HA -0.201 4.143 4.340 0.007 0.000 0.210 433 L C 2.163 178.879 176.870 -0.257 0.000 1.073 433 L CA 1.607 56.196 54.840 -0.419 0.000 0.748 433 L CB -0.423 41.446 42.059 -0.316 0.000 0.891 433 L HN 0.426 nan 8.230 nan 0.000 0.431 434 D N -0.047 120.252 120.400 -0.169 0.000 2.097 434 D HA -0.167 4.478 4.640 0.007 0.000 0.195 434 D C 1.870 178.100 176.300 -0.117 0.000 0.989 434 D CA 1.195 55.130 54.000 -0.109 0.000 0.827 434 D CB -0.400 40.363 40.800 -0.062 0.000 0.966 434 D HN 0.335 nan 8.370 nan 0.000 0.456 435 N N 1.232 119.854 118.700 -0.130 0.000 2.061 435 N HA -0.154 4.590 4.740 0.007 0.000 0.193 435 N C 1.660 177.090 175.510 -0.133 0.000 1.030 435 N CA 0.943 53.934 53.050 -0.099 0.000 0.856 435 N CB -0.287 38.169 38.487 -0.052 0.000 1.023 435 N HN 0.318 nan 8.380 nan 0.000 0.424 436 E N 0.458 120.502 120.200 -0.261 0.000 2.152 436 E HA -0.122 4.232 4.350 0.007 0.000 0.192 436 E C 1.890 178.396 176.600 -0.157 0.000 0.983 436 E CA 0.404 56.653 56.400 -0.252 0.000 0.818 436 E CB -0.097 29.344 29.700 -0.432 0.000 0.758 436 E HN 0.316 nan 8.360 nan 0.000 0.467 437 Q N 1.749 121.463 119.800 -0.142 0.000 2.030 437 Q HA -0.149 4.195 4.340 0.007 0.000 0.204 437 Q C 1.881 177.838 176.000 -0.073 0.000 0.986 437 Q CA 1.812 57.560 55.803 -0.092 0.000 0.843 437 Q CB -0.042 28.649 28.738 -0.078 0.000 0.904 437 Q HN 0.116 nan 8.270 nan 0.000 0.420 438 K N -0.654 119.705 120.400 -0.067 0.000 2.026 438 K HA -0.096 4.228 4.320 0.007 0.000 0.208 438 K C 2.041 178.614 176.600 -0.044 0.000 1.048 438 K CA 1.270 57.528 56.287 -0.048 0.000 0.929 438 K CB -0.285 32.192 32.500 -0.039 0.000 0.713 438 K HN 0.274 nan 8.250 nan 0.000 0.439 439 A N 1.093 123.885 122.820 -0.046 0.000 1.897 439 A HA -0.066 4.259 4.320 0.007 0.000 0.215 439 A C 1.833 179.393 177.584 -0.040 0.000 1.181 439 A CA 1.152 53.172 52.037 -0.028 0.000 0.620 439 A CB 0.000 19.000 19.000 -0.001 0.000 0.821 439 A HN 0.179 nan 8.150 nan 0.000 0.443 440 R N -2.862 117.601 120.500 -0.062 0.000 2.544 440 R HA 0.250 4.594 4.340 0.007 0.000 0.303 440 R C 0.787 177.048 176.300 -0.066 0.000 0.939 440 R CA 0.563 56.626 56.100 -0.060 0.000 1.102 440 R CB 0.768 31.026 30.300 -0.070 0.000 1.440 440 R HN 0.714 nan 8.270 nan 0.000 0.532 441 G N 1.021 109.777 108.800 -0.074 0.000 2.149 441 G HA2 -0.149 3.815 3.960 0.007 0.000 0.235 441 G HA3 -0.149 3.815 3.960 0.007 0.000 0.235 441 G C 0.191 175.056 174.900 -0.059 0.000 1.018 441 G CA 0.074 45.123 45.100 -0.085 0.000 0.728 441 G HN 0.727 nan 8.290 nan 0.000 0.508 442 G N -2.375 106.403 108.800 -0.038 0.000 2.356 442 G HA2 0.534 4.499 3.960 0.007 0.000 0.300 442 G HA3 0.534 4.499 3.960 0.007 0.000 0.300 442 G C -0.745 174.160 174.900 0.008 0.000 1.331 442 G CA 0.433 45.544 45.100 0.017 0.000 0.905 442 G HN 2.011 nan 8.290 nan 0.000 0.587 443 C N 1.891 121.223 119.300 0.053 0.000 2.817 443 C HA 0.709 5.173 4.460 0.007 0.000 0.385 443 C C -2.555 172.414 174.990 -0.035 0.000 1.050 443 C CA -1.143 57.861 59.018 -0.023 0.000 1.245 443 C CB 1.195 28.860 27.740 -0.125 0.000 1.706 443 C HN 0.723 nan 8.230 nan 0.000 0.488 444 P HA 0.393 nan 4.420 nan 0.000 0.267 444 P C -0.625 176.574 177.300 -0.169 0.000 1.209 444 P CA 0.655 63.388 63.100 -0.612 0.000 0.763 444 P CB 0.926 32.037 31.700 -0.982 0.000 0.816 445 A N 2.659 125.449 122.820 -0.049 0.000 2.488 445 A HA 0.415 4.739 4.320 0.007 0.000 0.298 445 A C -1.140 176.510 177.584 0.110 0.000 1.044 445 A CA -0.549 51.553 52.037 0.109 0.000 0.693 445 A CB 1.308 20.487 19.000 0.298 0.000 1.272 445 A HN 0.428 nan 8.150 nan 0.000 0.402 446 D N 2.019 122.476 120.400 0.095 0.000 2.467 446 D HA 0.151 4.796 4.640 0.007 0.000 0.220 446 D C 0.772 177.216 176.300 0.241 0.000 1.103 446 D CA -0.492 53.596 54.000 0.147 0.000 0.886 446 D CB 0.364 41.190 40.800 0.044 0.000 1.025 446 D HN 0.607 nan 8.370 nan 0.000 0.514 447 W N 4.304 125.656 121.300 0.087 0.000 2.321 447 W HA -0.256 4.408 4.660 0.008 0.000 0.306 447 W C 1.891 178.450 176.519 0.066 0.000 1.217 447 W CA 2.144 59.524 57.345 0.059 0.000 1.257 447 W CB 0.079 29.552 29.460 0.022 0.000 1.145 447 W HN 0.540 nan 8.180 nan 0.000 0.509 448 A N -1.084 122.041 122.820 0.508 0.000 1.978 448 A HA -0.201 4.123 4.320 0.007 0.000 0.220 448 A C 1.496 179.133 177.584 0.088 0.000 1.170 448 A CA 1.644 53.891 52.037 0.351 0.000 0.636 448 A CB -1.274 17.957 19.000 0.384 0.000 0.810 448 A HN 0.545 nan 8.150 nan 0.000 0.448 449 W N -0.911 120.366 121.300 -0.038 0.000 2.704 449 W HA 0.190 4.854 4.660 0.007 0.000 0.266 449 W C 1.878 178.290 176.519 -0.178 0.000 1.266 449 W CA -0.025 57.274 57.345 -0.076 0.000 1.377 449 W CB -0.006 29.438 29.460 -0.026 0.000 1.082 449 W HN 0.139 nan 8.180 nan 0.000 0.608 450 I N -0.279 120.256 120.570 -0.058 0.000 2.333 450 I HA -0.064 4.110 4.170 0.007 0.000 0.246 450 I C 0.649 176.554 176.117 -0.353 0.000 1.106 450 I CA 0.762 61.889 61.300 -0.289 0.000 1.411 450 I CB -1.406 36.340 38.000 -0.422 0.000 1.082 450 I HN -0.422 nan 8.210 nan 0.000 0.420 451 V N 4.285 123.901 119.914 -0.497 0.000 2.485 451 V HA 0.054 4.178 4.120 0.007 0.000 0.287 451 V C -1.857 174.053 176.094 -0.308 0.000 1.022 451 V CA -0.921 61.076 62.300 -0.505 0.000 1.067 451 V CB 0.118 31.390 31.823 -0.919 0.000 0.967 451 V HN 0.134 nan 8.190 nan 0.000 0.479 452 P HA 0.187 nan 4.420 nan 0.000 0.272 452 P C -2.015 175.152 177.300 -0.222 0.000 1.230 452 P CA -1.285 61.686 63.100 -0.215 0.000 0.788 452 P CB 0.080 31.660 31.700 -0.200 0.000 0.949 453 P HA 0.107 nan 4.420 nan 0.000 0.251 453 P C 0.118 177.296 177.300 -0.203 0.000 1.223 453 P CA 0.651 63.628 63.100 -0.205 0.000 0.796 453 P CB 0.143 31.718 31.700 -0.209 0.000 1.068 454 I N -5.596 114.807 120.570 -0.278 0.000 2.740 454 I HA 0.506 4.681 4.170 0.007 0.000 0.303 454 I C 0.118 176.103 176.117 -0.221 0.000 1.044 454 I CA -1.135 60.018 61.300 -0.246 0.000 1.064 454 I CB 1.803 39.639 38.000 -0.273 0.000 1.249 454 I HN -0.378 nan 8.210 nan 0.000 0.433 455 S N 2.297 117.927 115.700 -0.116 0.000 3.533 455 S HA -0.204 4.270 4.470 0.007 0.000 0.347 455 S C 1.422 175.978 174.600 -0.073 0.000 1.101 455 S CA 0.774 58.947 58.200 -0.045 0.000 1.009 455 S CB -1.821 61.434 63.200 0.092 0.000 0.916 455 S HN 1.285 nan 8.310 nan 0.000 0.496 456 G N 2.323 111.050 108.800 -0.121 0.000 2.681 456 G HA2 -0.372 3.592 3.960 0.007 0.000 0.220 456 G HA3 -0.372 3.592 3.960 0.007 0.000 0.220 456 G C 1.424 176.167 174.900 -0.262 0.000 1.210 456 G CA 1.731 46.763 45.100 -0.114 0.000 0.783 456 G HN 1.380 nan 8.290 nan 0.000 0.609 457 S N -0.256 115.030 115.700 -0.690 0.000 2.607 457 S HA 0.196 4.671 4.470 0.007 0.000 0.224 457 S C 1.869 176.363 174.600 -0.176 0.000 0.969 457 S CA 0.465 58.098 58.200 -0.945 0.000 0.927 457 S CB 0.072 62.490 63.200 -1.304 0.000 0.772 457 S HN 0.065 nan 8.310 nan 0.000 0.533 458 L N 2.539 123.726 121.223 -0.058 0.000 2.554 458 L HA 0.254 4.599 4.340 0.007 0.000 0.226 458 L C 1.316 178.298 176.870 0.185 0.000 1.137 458 L CA 0.654 55.555 54.840 0.102 0.000 0.863 458 L CB -0.935 41.211 42.059 0.145 0.000 0.985 458 L HN 0.592 nan 8.230 nan 0.000 0.451 459 T N -4.343 110.296 114.554 0.142 0.000 2.895 459 T HA 0.388 4.742 4.350 0.007 0.000 0.283 459 T C -1.805 173.024 174.700 0.215 0.000 1.014 459 T CA -1.917 60.285 62.100 0.170 0.000 1.037 459 T CB 1.980 70.899 68.868 0.085 0.000 1.006 459 T HN -0.154 nan 8.240 nan 0.000 0.468 460 P HA -0.034 nan 4.420 nan 0.000 0.226 460 P C 1.768 179.245 177.300 0.294 0.000 1.153 460 P CA 0.653 63.937 63.100 0.306 0.000 0.777 460 P CB -0.320 31.519 31.700 0.232 0.000 0.794 461 V N -3.969 116.066 119.914 0.202 0.000 2.626 461 V HA -0.171 3.953 4.120 0.007 0.000 0.252 461 V C 2.292 178.445 176.094 0.098 0.000 1.067 461 V CA 0.989 63.381 62.300 0.153 0.000 1.081 461 V CB -2.195 29.661 31.823 0.056 0.000 0.686 461 V HN -0.126 nan 8.190 nan 0.000 0.468 462 F N 1.805 121.680 119.950 -0.126 0.000 2.147 462 F HA -0.220 4.311 4.527 0.007 0.000 0.301 462 F C 2.417 178.307 175.800 0.150 0.000 1.084 462 F CA 2.409 60.353 58.000 -0.093 0.000 1.268 462 F CB -0.187 38.616 39.000 -0.328 0.000 1.009 462 F HN 0.308 nan 8.300 nan 0.000 0.486 463 H N -1.370 118.009 119.070 0.515 0.000 2.551 463 H HA 0.147 4.708 4.556 0.007 0.000 0.271 463 H C 0.261 175.840 175.328 0.419 0.000 0.984 463 H CA 0.171 56.490 56.048 0.452 0.000 1.164 463 H CB -0.108 29.902 29.762 0.413 0.000 1.437 463 H HN 0.239 nan 8.280 nan 0.000 0.550 464 Q N 2.084 122.163 119.800 0.465 0.000 2.368 464 Q HA 0.152 4.497 4.340 0.007 0.000 0.256 464 Q C -0.551 175.697 176.000 0.413 0.000 0.980 464 Q CA -0.385 55.650 55.803 0.386 0.000 0.887 464 Q CB 0.650 29.579 28.738 0.318 0.000 1.221 464 Q HN 0.226 nan 8.270 nan 0.000 0.458 465 E N 3.444 123.836 120.200 0.319 0.000 2.413 465 E HA 0.150 4.504 4.350 0.007 0.000 0.263 465 E C -0.478 176.266 176.600 0.240 0.000 1.015 465 E CA 0.526 57.063 56.400 0.229 0.000 0.916 465 E CB 0.688 30.498 29.700 0.183 0.000 0.947 465 E HN 0.594 nan 8.360 nan 0.000 0.440 466 M N 1.591 121.333 119.600 0.237 0.000 2.501 466 M HA 0.350 4.834 4.480 0.007 0.000 0.293 466 M C -1.204 175.214 176.300 0.196 0.000 1.192 466 M CA -0.984 54.465 55.300 0.247 0.000 0.886 466 M CB 2.378 35.184 32.600 0.344 0.000 1.710 466 M HN 0.155 nan 8.290 nan 0.000 0.457 467 V N 1.792 121.831 119.914 0.209 0.000 2.398 467 V HA 0.407 4.531 4.120 0.007 0.000 0.286 467 V C -0.504 175.733 176.094 0.238 0.000 1.026 467 V CA -0.701 61.752 62.300 0.255 0.000 0.868 467 V CB 1.518 33.545 31.823 0.340 0.000 0.982 467 V HN 0.876 nan 8.190 nan 0.000 0.443 468 N N 3.608 122.439 118.700 0.218 0.000 2.392 468 N HA 0.687 5.432 4.740 0.007 0.000 0.283 468 N C -1.690 173.937 175.510 0.194 0.000 1.003 468 N CA -0.409 52.689 53.050 0.080 0.000 0.892 468 N CB 1.695 40.228 38.487 0.078 0.000 1.193 468 N HN 0.747 nan 8.380 nan 0.000 0.487 469 Y N 0.811 121.140 120.300 0.047 0.000 2.641 469 Y HA 0.455 5.010 4.550 0.007 0.000 0.333 469 Y C -1.456 174.458 175.900 0.023 0.000 1.174 469 Y CA -1.167 56.954 58.100 0.036 0.000 1.057 469 Y CB 0.571 39.054 38.460 0.040 0.000 1.322 469 Y HN 0.185 nan 8.280 nan 0.000 0.457 470 I N 3.724 124.405 120.570 0.185 0.000 2.312 470 I HA 0.396 4.570 4.170 0.007 0.000 0.291 470 I C -0.608 175.589 176.117 0.133 0.000 1.031 470 I CA -0.388 60.963 61.300 0.084 0.000 1.293 470 I CB 0.786 38.823 38.000 0.062 0.000 1.403 470 I HN 0.434 nan 8.210 nan 0.000 0.484 471 L N 5.019 126.283 121.223 0.069 0.000 2.330 471 L HA 0.554 4.898 4.340 0.007 0.000 0.271 471 L C 0.088 176.964 176.870 0.010 0.000 1.013 471 L CA -0.510 54.371 54.840 0.070 0.000 0.816 471 L CB 1.959 44.058 42.059 0.068 0.000 1.287 471 L HN 0.508 nan 8.230 nan 0.000 0.435 472 S N 1.121 116.837 115.700 0.026 0.000 2.532 472 S HA 0.615 5.089 4.470 0.007 0.000 0.301 472 S C -2.534 172.089 174.600 0.038 0.000 1.083 472 S CA -1.486 56.718 58.200 0.007 0.000 1.025 472 S CB 1.748 64.968 63.200 0.034 0.000 1.056 472 S HN 0.230 nan 8.310 nan 0.000 0.494 473 P HA 0.317 nan 4.420 nan 0.000 0.267 473 P C -1.412 175.769 177.300 -0.198 0.000 1.201 473 P CA 0.038 63.062 63.100 -0.127 0.000 0.775 473 P CB 0.457 32.039 31.700 -0.196 0.000 0.854 474 A N 1.783 124.451 122.820 -0.254 0.000 2.572 474 A HA 0.688 5.012 4.320 0.007 0.000 0.295 474 A C -1.399 175.962 177.584 -0.372 0.000 1.072 474 A CA -0.499 51.386 52.037 -0.254 0.000 0.691 474 A CB 0.786 19.716 19.000 -0.116 0.000 1.291 474 A HN 0.289 nan 8.150 nan 0.000 0.404 475 F N 1.120 120.981 119.950 -0.148 0.000 2.404 475 F HA 0.619 5.150 4.527 0.006 0.000 0.345 475 F C 1.089 176.768 175.800 -0.201 0.000 1.110 475 F CA 0.315 58.218 58.000 -0.161 0.000 1.130 475 F CB 1.359 40.225 39.000 -0.222 0.000 1.129 475 F HN 0.501 nan 8.300 nan 0.000 0.500 476 R N 1.843 122.344 120.500 0.001 0.000 2.807 476 R HA 0.447 4.791 4.340 0.007 0.000 0.276 476 R C -1.373 174.837 176.300 -0.150 0.000 0.979 476 R CA -1.208 54.832 56.100 -0.100 0.000 0.928 476 R CB 1.687 31.980 30.300 -0.013 0.000 1.191 476 R HN 0.446 nan 8.270 nan 0.000 0.471 477 Y N 1.389 121.713 120.300 0.040 0.000 2.379 477 Y HA 0.059 4.614 4.550 0.008 0.000 0.337 477 Y C 0.850 176.752 175.900 0.003 0.000 1.238 477 Y CA 0.212 58.325 58.100 0.021 0.000 1.405 477 Y CB 0.595 39.055 38.460 -0.000 0.000 1.310 477 Y HN 0.444 nan 8.280 nan 0.000 0.569 478 Q N 1.865 121.746 119.800 0.133 0.000 2.495 478 Q HA 0.635 4.980 4.340 0.007 0.000 0.287 478 Q C -2.999 172.978 176.000 -0.038 0.000 1.078 478 Q CA -2.396 53.427 55.803 0.034 0.000 0.793 478 Q CB 1.912 30.657 28.738 0.012 0.000 1.459 478 Q HN 0.337 nan 8.270 nan 0.000 0.422 479 P HA 0.140 nan 4.420 nan 0.000 0.275 479 P C -0.840 176.258 177.300 -0.335 0.000 1.227 479 P CA -0.143 62.841 63.100 -0.194 0.000 0.781 479 P CB 0.467 32.061 31.700 -0.177 0.000 0.906 480 D N 3.577 123.651 120.400 -0.543 0.000 2.488 480 D HA -0.004 4.640 4.640 0.007 0.000 0.238 480 D C -1.253 174.423 176.300 -1.039 0.000 1.138 480 D CA -0.775 52.612 54.000 -1.022 0.000 0.873 480 D CB 0.173 39.940 40.800 -1.722 0.000 1.183 480 D HN 0.247 nan 8.370 nan 0.000 0.458 481 P HA -0.052 nan 4.420 nan 0.000 0.220 481 P C 0.223 177.168 177.300 -0.591 0.000 1.148 481 P CA 0.793 63.471 63.100 -0.702 0.000 0.803 481 P CB 0.107 31.280 31.700 -0.878 0.000 0.782 482 W N 0.000 120.901 121.300 -0.665 0.000 2.388 482 W HA 0.000 4.664 4.660 0.007 0.000 0.303 482 W CA 0.000 57.116 57.345 -0.382 0.000 1.226 482 W CB 0.000 29.250 29.460 -0.350 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535