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 2uw2_1_A DATA FIRST_RESID 66 DATA SEQUENCE GVEDEPLLRE NPXXXXIFPI EYHDIWQMYK KAEASFWTAE EVDLSKDIQH DATA SEQUENCE WESLKPEERY FISHVLAFFA ASDGIVNENL VERFSQEVQI TEARCFYGFQ DATA SEQUENCE IAMENIHSEM YSLLIDTYIK DPKEREFLXX XXXXMPCVKK KADWALRWIG DATA SEQUENCE DKEATYGERV VAFAAVEGIF FSGSFASIFW LKKRGPMPGL TFSNELISRD DATA SEQUENCE EGLHCDFACL MFKHLVHKPS EERVREIIIN AVRIEQEFLT EALPVKLIGM DATA SEQUENCE NCTLMKQYIE FVADRLMLEL GFSKVFRVEN PFDFM 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 66 G C 0.000 174.901 174.900 0.002 0.000 0.946 66 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 67 V N 0.533 120.452 119.914 0.008 0.000 3.129 67 V HA -0.048 4.062 4.120 -0.018 0.000 0.259 67 V C 2.515 178.621 176.094 0.021 0.000 1.116 67 V CA 2.190 64.502 62.300 0.019 0.000 1.127 67 V CB 0.262 32.081 31.823 -0.005 0.000 0.742 67 V HN 0.760 nan 8.190 nan 0.000 0.474 68 E N 0.203 120.416 120.200 0.021 0.000 2.153 68 E HA -0.232 4.107 4.350 -0.018 0.000 0.194 68 E C 1.264 177.882 176.600 0.030 0.000 0.988 68 E CA 1.620 58.031 56.400 0.018 0.000 0.811 68 E CB -0.290 29.419 29.700 0.015 0.000 0.746 68 E HN 0.521 nan 8.360 nan 0.000 0.466 69 D N 0.868 121.303 120.400 0.059 0.000 2.355 69 D HA -0.014 4.615 4.640 -0.018 0.000 0.218 69 D C -0.067 176.257 176.300 0.039 0.000 1.004 69 D CA 0.483 54.520 54.000 0.061 0.000 0.880 69 D CB 0.150 41.020 40.800 0.115 0.000 0.911 69 D HN 0.177 nan 8.370 nan 0.000 0.528 70 E N 1.720 121.946 120.200 0.044 0.000 2.044 70 E HA 0.089 4.428 4.350 -0.018 0.000 0.282 70 E C -1.449 175.151 176.600 -0.000 0.000 1.031 70 E CA -1.953 54.458 56.400 0.018 0.000 0.824 70 E CB 1.703 31.414 29.700 0.019 0.000 1.076 70 E HN 0.069 nan 8.360 nan 0.000 0.395 71 P HA -0.181 nan 4.420 nan 0.000 0.217 71 P C 1.436 178.724 177.300 -0.020 0.000 1.148 71 P CA 0.573 63.697 63.100 0.039 0.000 0.828 71 P CB 0.467 32.239 31.700 0.121 0.000 0.783 72 L N -1.224 119.951 121.223 -0.079 0.000 2.093 72 L HA -0.078 4.251 4.340 -0.018 0.000 0.208 72 L C 2.511 179.276 176.870 -0.175 0.000 1.085 72 L CA 1.768 56.503 54.840 -0.175 0.000 0.755 72 L CB -1.121 40.844 42.059 -0.155 0.000 0.904 72 L HN -0.094 nan 8.230 nan 0.000 0.435 73 L N -1.358 119.777 121.223 -0.146 0.000 2.537 73 L HA 0.126 4.455 4.340 -0.018 0.000 0.224 73 L C 1.055 177.870 176.870 -0.092 0.000 1.065 73 L CA -0.219 54.523 54.840 -0.164 0.000 0.860 73 L CB -0.276 41.674 42.059 -0.182 0.000 1.086 73 L HN 0.194 nan 8.230 nan 0.000 0.482 74 R N 1.993 122.461 120.500 -0.053 0.000 2.679 74 R HA 0.095 4.425 4.340 -0.018 0.000 0.268 74 R C -0.355 175.929 176.300 -0.027 0.000 1.044 74 R CA -0.256 55.826 56.100 -0.030 0.000 1.105 74 R CB 0.535 30.829 30.300 -0.011 0.000 0.989 74 R HN 0.123 nan 8.270 nan 0.000 0.447 75 E N 1.054 121.242 120.200 -0.021 0.000 2.425 75 E HA -0.035 4.304 4.350 -0.018 0.000 0.258 75 E C -0.377 176.217 176.600 -0.011 0.000 1.151 75 E CA 0.295 56.685 56.400 -0.017 0.000 0.958 75 E CB 0.460 30.151 29.700 -0.014 0.000 0.968 75 E HN 0.756 nan 8.360 nan 0.000 0.451 76 N N 0.235 118.930 118.700 -0.009 0.000 3.043 76 N HA 0.252 4.981 4.740 -0.018 0.000 0.243 76 N C -2.841 172.664 175.510 -0.008 0.000 1.347 76 N CA -0.997 52.049 53.050 -0.007 0.000 0.896 76 N CB 0.458 38.944 38.487 -0.001 0.000 1.501 76 N HN 0.136 nan 8.380 nan 0.000 0.504 83 F N 3.472 123.327 119.950 -0.158 0.000 2.639 83 F HA 0.589 5.105 4.527 -0.019 0.000 0.300 83 F C -1.390 174.295 175.800 -0.192 0.000 1.109 83 F CA -1.132 56.734 58.000 -0.223 0.000 1.335 83 F CB 0.475 39.396 39.000 -0.131 0.000 1.014 83 F HN 0.032 nan 8.300 nan 0.000 0.537 84 P HA 0.149 nan 4.420 nan 0.000 0.280 84 P C -0.445 176.665 177.300 -0.316 0.000 1.386 84 P CA 0.025 63.042 63.100 -0.138 0.000 0.899 84 P CB 0.444 32.093 31.700 -0.086 0.000 1.098 85 I N 3.358 123.650 120.570 -0.464 0.000 2.406 85 I HA 0.041 4.200 4.170 -0.018 0.000 0.293 85 I C 1.588 177.342 176.117 -0.605 0.000 1.101 85 I CA 0.332 61.238 61.300 -0.657 0.000 1.334 85 I CB -0.083 37.422 38.000 -0.825 0.000 1.421 85 I HN 0.520 nan 8.210 nan 0.000 0.513 86 E N 5.342 125.236 120.200 -0.510 0.000 2.170 86 E HA -0.082 4.257 4.350 -0.018 0.000 0.191 86 E C -0.358 175.767 176.600 -0.792 0.000 0.981 86 E CA 0.781 56.834 56.400 -0.578 0.000 0.830 86 E CB 0.406 29.807 29.700 -0.498 0.000 0.775 86 E HN 0.523 nan 8.360 nan 0.000 0.470 87 Y N 0.195 120.270 120.300 -0.376 0.000 2.805 87 Y HA 0.204 4.745 4.550 -0.015 0.000 0.339 87 Y C 0.218 176.021 175.900 -0.161 0.000 1.012 87 Y CA -0.536 57.422 58.100 -0.237 0.000 1.262 87 Y CB 0.621 38.961 38.460 -0.200 0.000 1.100 87 Y HN 0.081 nan 8.280 nan 0.000 0.559 88 H N -0.355 118.793 119.070 0.129 0.000 2.357 88 H HA -0.155 4.391 4.556 -0.017 0.000 0.301 88 H C 1.518 176.978 175.328 0.219 0.000 1.082 88 H CA 1.922 58.063 56.048 0.154 0.000 1.342 88 H CB 0.353 30.168 29.762 0.087 0.000 1.389 88 H HN 0.602 nan 8.280 nan 0.000 0.511 89 D N 0.933 121.518 120.400 0.308 0.000 2.117 89 D HA -0.149 4.480 4.640 -0.018 0.000 0.197 89 D C 1.827 178.255 176.300 0.213 0.000 0.987 89 D CA 0.881 55.024 54.000 0.239 0.000 0.829 89 D CB -0.361 40.573 40.800 0.224 0.000 0.961 89 D HN 0.278 nan 8.370 nan 0.000 0.460 90 I N 0.048 120.740 120.570 0.203 0.000 2.142 90 I HA -0.188 3.971 4.170 -0.018 0.000 0.240 90 I C 2.512 178.831 176.117 0.336 0.000 1.078 90 I CA 0.740 62.166 61.300 0.211 0.000 1.343 90 I CB -1.678 36.391 38.000 0.115 0.000 1.046 90 I HN 0.280 nan 8.210 nan 0.000 0.405 91 W N 2.095 123.481 121.300 0.143 0.000 2.338 91 W HA -0.288 4.357 4.660 -0.025 0.000 0.304 91 W C 2.574 179.207 176.519 0.189 0.000 1.212 91 W CA 1.796 59.242 57.345 0.169 0.000 1.264 91 W CB -0.187 29.314 29.460 0.068 0.000 1.142 91 W HN 0.333 nan 8.180 nan 0.000 0.512 92 Q N -0.033 119.918 119.800 0.252 0.000 2.234 92 Q HA -0.249 4.080 4.340 -0.018 0.000 0.206 92 Q C 2.237 178.278 176.000 0.069 0.000 0.980 92 Q CA 1.940 57.815 55.803 0.120 0.000 0.869 92 Q CB -0.262 28.576 28.738 0.167 0.000 0.912 92 Q HN 0.312 nan 8.270 nan 0.000 0.436 93 M N -1.217 118.470 119.600 0.146 0.000 2.394 93 M HA -0.086 4.383 4.480 -0.018 0.000 0.266 93 M C 1.853 178.327 176.300 0.290 0.000 1.098 93 M CA 0.612 56.036 55.300 0.206 0.000 1.149 93 M CB -0.246 32.493 32.600 0.233 0.000 1.369 93 M HN 0.283 nan 8.290 nan 0.000 0.450 94 Y N 2.369 122.739 120.300 0.116 0.000 2.128 94 Y HA -0.221 4.323 4.550 -0.010 0.000 0.284 94 Y C 2.079 177.769 175.900 -0.350 0.000 1.154 94 Y CA 1.695 59.748 58.100 -0.080 0.000 1.149 94 Y CB -0.372 37.940 38.460 -0.246 0.000 0.976 94 Y HN 0.052 nan 8.280 nan 0.000 0.505 95 K N 0.002 120.017 120.400 -0.643 0.000 2.217 95 K HA -0.142 4.167 4.320 -0.018 0.000 0.202 95 K C 2.011 178.376 176.600 -0.392 0.000 1.051 95 K CA 1.240 57.108 56.287 -0.698 0.000 0.952 95 K CB -0.110 32.059 32.500 -0.552 0.000 0.736 95 K HN 0.177 nan 8.250 nan 0.000 0.453 96 K N 1.870 122.148 120.400 -0.204 0.000 2.031 96 K HA -0.022 4.287 4.320 -0.018 0.000 0.205 96 K C 1.977 178.525 176.600 -0.086 0.000 1.049 96 K CA 1.444 57.683 56.287 -0.080 0.000 0.939 96 K CB -0.423 32.096 32.500 0.031 0.000 0.717 96 K HN 0.038 nan 8.250 nan 0.000 0.438 97 A N 0.855 123.618 122.820 -0.095 0.000 1.877 97 A HA -0.212 4.097 4.320 -0.018 0.000 0.216 97 A C 2.206 179.529 177.584 -0.435 0.000 1.186 97 A CA 1.992 53.946 52.037 -0.139 0.000 0.620 97 A CB -0.780 18.105 19.000 -0.191 0.000 0.822 97 A HN 0.590 nan 8.150 nan 0.000 0.443 98 E N -0.315 119.329 120.200 -0.926 0.000 2.058 98 E HA -0.181 4.158 4.350 -0.018 0.000 0.194 98 E C 2.080 178.438 176.600 -0.403 0.000 0.997 98 E CA 1.193 56.891 56.400 -1.170 0.000 0.801 98 E CB -0.266 28.717 29.700 -1.195 0.000 0.746 98 E HN 0.554 nan 8.360 nan 0.000 0.450 99 A N 0.325 122.981 122.820 -0.273 0.000 2.121 99 A HA -0.096 4.213 4.320 -0.018 0.000 0.218 99 A C 1.891 179.497 177.584 0.037 0.000 1.154 99 A CA 1.414 53.396 52.037 -0.090 0.000 0.679 99 A CB -0.154 18.793 19.000 -0.090 0.000 0.795 99 A HN 0.305 nan 8.150 nan 0.000 0.458 100 S N -1.061 114.683 115.700 0.073 0.000 2.583 100 S HA 0.325 4.784 4.470 -0.018 0.000 0.239 100 S C 0.063 174.866 174.600 0.338 0.000 0.966 100 S CA -0.695 57.609 58.200 0.173 0.000 0.973 100 S CB -0.690 62.595 63.200 0.141 0.000 0.794 100 S HN 0.345 nan 8.310 nan 0.000 0.463 101 F N 4.631 124.705 119.950 0.207 0.000 2.602 101 F HA 0.388 4.902 4.527 -0.022 0.000 0.367 101 F C 0.169 176.137 175.800 0.279 0.000 1.126 101 F CA -0.232 57.921 58.000 0.255 0.000 1.321 101 F CB 0.312 39.463 39.000 0.252 0.000 1.094 101 F HN 0.486 nan 8.300 nan 0.000 0.594 102 W N 4.803 125.567 121.300 -0.895 0.000 3.275 102 W HA 0.503 5.156 4.660 -0.011 0.000 0.306 102 W C -1.939 174.072 176.519 -0.845 0.000 1.259 102 W CA -0.629 56.293 57.345 -0.705 0.000 1.194 102 W CB 0.440 29.689 29.460 -0.352 0.000 1.375 102 W HN 0.763 nan 8.180 nan 0.000 0.564 103 T N -1.633 112.676 114.554 -0.407 0.000 2.930 103 T HA 0.588 4.927 4.350 -0.018 0.000 0.290 103 T C 1.002 175.682 174.700 -0.033 0.000 1.052 103 T CA 0.052 61.898 62.100 -0.424 0.000 1.017 103 T CB 1.849 70.570 68.868 -0.244 0.000 1.137 103 T HN 0.890 nan 8.240 nan 0.000 0.511 104 A N 0.866 123.623 122.820 -0.104 0.000 1.903 104 A HA -0.139 4.170 4.320 -0.018 0.000 0.219 104 A C 1.918 179.547 177.584 0.075 0.000 1.191 104 A CA 2.070 54.140 52.037 0.055 0.000 0.638 104 A CB -1.192 17.782 19.000 -0.043 0.000 0.823 104 A HN 0.928 nan 8.150 nan 0.000 0.451 105 E N 0.094 120.313 120.200 0.031 0.000 2.409 105 E HA -0.097 4.242 4.350 -0.018 0.000 0.198 105 E C 1.562 178.204 176.600 0.069 0.000 1.024 105 E CA 1.048 57.470 56.400 0.036 0.000 0.861 105 E CB -0.181 29.529 29.700 0.017 0.000 0.788 105 E HN 0.788 nan 8.360 nan 0.000 0.521 106 E N -0.212 120.055 120.200 0.112 0.000 2.435 106 E HA 0.005 4.344 4.350 -0.018 0.000 0.195 106 E C -0.309 176.417 176.600 0.211 0.000 1.029 106 E CA 0.137 56.628 56.400 0.152 0.000 0.865 106 E CB 0.541 30.351 29.700 0.182 0.000 0.833 106 E HN -0.011 nan 8.360 nan 0.000 0.510 107 V N 2.762 122.781 119.914 0.174 0.000 2.320 107 V HA 0.032 4.141 4.120 -0.018 0.000 0.265 107 V C -0.289 175.870 176.094 0.109 0.000 1.048 107 V CA -0.689 61.733 62.300 0.203 0.000 0.865 107 V CB 0.770 32.636 31.823 0.072 0.000 1.043 107 V HN 0.053 nan 8.190 nan 0.000 0.474 108 D N 4.774 125.227 120.400 0.088 0.000 2.363 108 D HA 0.076 4.705 4.640 -0.018 0.000 0.263 108 D C 0.725 177.045 176.300 0.033 0.000 1.258 108 D CA 0.264 54.286 54.000 0.035 0.000 0.907 108 D CB 0.883 41.685 40.800 0.003 0.000 1.107 108 D HN 0.466 nan 8.370 nan 0.000 0.495 109 L N 2.986 124.221 121.223 0.019 0.000 2.700 109 L HA 0.044 4.373 4.340 -0.018 0.000 0.234 109 L C 2.075 178.968 176.870 0.038 0.000 1.156 109 L CA -0.116 54.733 54.840 0.016 0.000 0.946 109 L CB -0.224 41.809 42.059 -0.043 0.000 1.216 109 L HN 0.333 nan 8.230 nan 0.000 0.493 110 S N 0.307 116.030 115.700 0.038 0.000 2.345 110 S HA -0.155 4.304 4.470 -0.018 0.000 0.220 110 S C 1.624 176.272 174.600 0.080 0.000 1.031 110 S CA 0.682 58.910 58.200 0.047 0.000 0.996 110 S CB -0.268 62.952 63.200 0.033 0.000 0.882 110 S HN 0.377 nan 8.310 nan 0.000 0.445 111 K N 1.151 121.602 120.400 0.085 0.000 2.643 111 K HA 0.081 4.390 4.320 -0.018 0.000 0.193 111 K C 0.379 177.114 176.600 0.226 0.000 1.027 111 K CA 0.659 57.025 56.287 0.131 0.000 1.033 111 K CB -0.122 32.438 32.500 0.101 0.000 0.827 111 K HN 0.399 nan 8.250 nan 0.000 0.500 112 D N 0.913 121.440 120.400 0.212 0.000 2.369 112 D HA 0.014 4.643 4.640 -0.018 0.000 0.231 112 D C 1.564 178.063 176.300 0.331 0.000 0.967 112 D CA 0.236 54.406 54.000 0.282 0.000 0.905 112 D CB 0.063 41.057 40.800 0.324 0.000 1.044 112 D HN 0.052 nan 8.370 nan 0.000 0.487 113 I N 1.006 121.741 120.570 0.275 0.000 2.399 113 I HA -0.317 3.842 4.170 -0.018 0.000 0.254 113 I C 2.191 178.454 176.117 0.242 0.000 1.146 113 I CA 1.242 62.707 61.300 0.276 0.000 1.412 113 I CB 0.076 38.195 38.000 0.199 0.000 1.076 113 I HN 0.034 nan 8.210 nan 0.000 0.432 114 Q N -0.039 119.867 119.800 0.177 0.000 2.112 114 Q HA -0.278 4.051 4.340 -0.018 0.000 0.206 114 Q C 1.986 177.983 176.000 -0.005 0.000 0.987 114 Q CA 1.928 57.766 55.803 0.058 0.000 0.858 114 Q CB -0.156 28.579 28.738 -0.005 0.000 0.905 114 Q HN 0.663 nan 8.270 nan 0.000 0.420 115 H N -1.550 117.572 119.070 0.088 0.000 2.415 115 H HA -0.119 4.426 4.556 -0.018 0.000 0.297 115 H C 1.753 177.121 175.328 0.066 0.000 1.048 115 H CA 0.914 56.997 56.048 0.058 0.000 1.365 115 H CB -0.353 29.442 29.762 0.056 0.000 1.421 115 H HN 0.532 nan 8.280 nan 0.000 0.533 116 W N 2.845 124.167 121.300 0.037 0.000 2.374 116 W HA -0.157 4.492 4.660 -0.017 0.000 0.288 116 W C 1.766 178.262 176.519 -0.037 0.000 1.218 116 W CA 1.268 58.558 57.345 -0.092 0.000 1.245 116 W CB -0.026 29.303 29.460 -0.218 0.000 1.126 116 W HN 0.246 nan 8.180 nan 0.000 0.545 117 E N 0.477 120.745 120.200 0.113 0.000 2.106 117 E HA -0.213 4.126 4.350 -0.018 0.000 0.192 117 E C 2.353 178.908 176.600 -0.075 0.000 0.984 117 E CA 2.115 58.522 56.400 0.012 0.000 0.806 117 E CB -0.233 29.510 29.700 0.072 0.000 0.750 117 E HN 0.162 nan 8.360 nan 0.000 0.458 118 S N -0.344 115.320 115.700 -0.060 0.000 2.561 118 S HA 0.014 4.473 4.470 -0.018 0.000 0.225 118 S C 0.714 175.252 174.600 -0.104 0.000 0.977 118 S CA -0.334 57.820 58.200 -0.077 0.000 0.926 118 S CB -0.068 63.089 63.200 -0.073 0.000 0.769 118 S HN 0.016 nan 8.310 nan 0.000 0.533 119 L N 2.079 123.205 121.223 -0.161 0.000 2.474 119 L HA 0.370 4.699 4.340 -0.018 0.000 0.259 119 L C 0.710 177.466 176.870 -0.190 0.000 1.232 119 L CA 0.449 55.169 54.840 -0.200 0.000 0.821 119 L CB 0.067 41.921 42.059 -0.342 0.000 1.108 119 L HN 0.152 nan 8.230 nan 0.000 0.495 120 K N 1.880 122.184 120.400 -0.159 0.000 2.120 120 K HA 0.191 4.500 4.320 -0.018 0.000 0.245 120 K C -1.569 174.931 176.600 -0.167 0.000 1.024 120 K CA -0.882 55.325 56.287 -0.134 0.000 0.906 120 K CB 0.310 32.751 32.500 -0.098 0.000 1.051 120 K HN 0.361 nan 8.250 nan 0.000 0.491 121 P HA -0.026 nan 4.420 nan 0.000 0.227 121 P C -0.062 177.199 177.300 -0.065 0.000 1.161 121 P CA 1.019 64.051 63.100 -0.113 0.000 0.788 121 P CB 0.358 32.011 31.700 -0.079 0.000 0.822 122 E N 0.595 120.757 120.200 -0.063 0.000 2.152 122 E HA -0.123 4.216 4.350 -0.018 0.000 0.192 122 E C 1.835 178.460 176.600 0.040 0.000 0.983 122 E CA 0.950 57.336 56.400 -0.024 0.000 0.818 122 E CB -0.702 28.960 29.700 -0.063 0.000 0.758 122 E HN 0.427 nan 8.360 nan 0.000 0.467 123 E N 0.205 120.389 120.200 -0.025 0.000 2.347 123 E HA -0.052 4.287 4.350 -0.018 0.000 0.196 123 E C 1.826 178.435 176.600 0.014 0.000 1.008 123 E CA 0.395 56.796 56.400 0.002 0.000 0.852 123 E CB 0.091 29.751 29.700 -0.066 0.000 0.783 123 E HN 0.151 nan 8.360 nan 0.000 0.505 124 R N -0.487 119.952 120.500 -0.102 0.000 2.105 124 R HA -0.017 4.312 4.340 -0.018 0.000 0.214 124 R C 2.082 178.481 176.300 0.164 0.000 1.091 124 R CA 0.494 56.481 56.100 -0.189 0.000 1.007 124 R CB -0.166 29.841 30.300 -0.489 0.000 0.912 124 R HN 0.195 nan 8.270 nan 0.000 0.450 125 Y N 0.473 120.786 120.300 0.023 0.000 2.274 125 Y HA -0.241 4.299 4.550 -0.017 0.000 0.290 125 Y C 1.794 177.680 175.900 -0.023 0.000 1.145 125 Y CA 1.398 59.486 58.100 -0.021 0.000 1.203 125 Y CB -0.106 38.267 38.460 -0.145 0.000 0.984 125 Y HN 0.006 nan 8.280 nan 0.000 0.533 126 F N -0.087 119.882 119.950 0.032 0.000 2.118 126 F HA -0.079 4.438 4.527 -0.017 0.000 0.293 126 F C 2.030 177.882 175.800 0.086 0.000 1.102 126 F CA 1.559 59.555 58.000 -0.007 0.000 1.247 126 F CB -0.495 38.531 39.000 0.045 0.000 1.017 126 F HN -0.032 nan 8.300 nan 0.000 0.475 127 I N 0.248 121.006 120.570 0.313 0.000 2.179 127 I HA -0.321 3.838 4.170 -0.018 0.000 0.242 127 I C 2.691 178.988 176.117 0.301 0.000 1.088 127 I CA 1.512 63.002 61.300 0.317 0.000 1.357 127 I CB -0.659 37.633 38.000 0.486 0.000 1.051 127 I HN 0.325 nan 8.210 nan 0.000 0.409 128 S N 0.166 116.109 115.700 0.405 0.000 2.359 128 S HA -0.297 4.162 4.470 -0.018 0.000 0.224 128 S C 1.952 176.680 174.600 0.213 0.000 1.035 128 S CA 1.612 60.042 58.200 0.383 0.000 1.018 128 S CB -0.773 62.718 63.200 0.485 0.000 0.876 128 S HN 0.450 nan 8.310 nan 0.000 0.448 129 H N 0.608 119.573 119.070 -0.174 0.000 2.389 129 H HA 0.180 4.725 4.556 -0.018 0.000 0.299 129 H C 2.248 177.492 175.328 -0.140 0.000 1.081 129 H CA 1.156 57.037 56.048 -0.280 0.000 1.345 129 H CB -0.657 28.751 29.762 -0.590 0.000 1.393 129 H HN 0.265 nan 8.280 nan 0.000 0.520 130 V N 0.464 120.298 119.914 -0.133 0.000 2.358 130 V HA -0.206 3.903 4.120 -0.018 0.000 0.246 130 V C 2.367 178.430 176.094 -0.051 0.000 1.047 130 V CA 1.381 63.587 62.300 -0.158 0.000 1.035 130 V CB -0.493 31.145 31.823 -0.307 0.000 0.658 130 V HN 0.345 nan 8.190 nan 0.000 0.452 131 L N -0.071 121.220 121.223 0.114 0.000 2.042 131 L HA -0.210 4.119 4.340 -0.018 0.000 0.210 131 L C 2.681 179.586 176.870 0.059 0.000 1.076 131 L CA 1.810 56.752 54.840 0.171 0.000 0.749 131 L CB -0.814 41.389 42.059 0.241 0.000 0.893 131 L HN 0.387 nan 8.230 nan 0.000 0.432 132 A N -0.263 122.612 122.820 0.091 0.000 1.930 132 A HA -0.239 4.070 4.320 -0.018 0.000 0.217 132 A C 2.149 179.749 177.584 0.027 0.000 1.175 132 A CA 1.254 53.346 52.037 0.092 0.000 0.627 132 A CB -0.752 18.406 19.000 0.263 0.000 0.815 132 A HN 0.454 nan 8.150 nan 0.000 0.443 133 F N -0.337 119.527 119.950 -0.144 0.000 2.171 133 F HA -0.125 4.393 4.527 -0.014 0.000 0.300 133 F C 1.550 177.175 175.800 -0.291 0.000 1.090 133 F CA 1.305 59.152 58.000 -0.255 0.000 1.293 133 F CB -0.344 38.410 39.000 -0.411 0.000 1.013 133 F HN 0.168 nan 8.300 nan 0.000 0.486 134 F N 0.621 120.192 119.950 -0.631 0.000 2.502 134 F HA 0.108 4.623 4.527 -0.020 0.000 0.298 134 F C 2.422 177.845 175.800 -0.629 0.000 1.111 134 F CA 0.492 57.927 58.000 -0.942 0.000 1.445 134 F CB -1.331 36.843 39.000 -1.375 0.000 1.081 134 F HN 0.138 nan 8.300 nan 0.000 0.558 135 A N -0.164 122.541 122.820 -0.191 0.000 1.874 135 A HA 0.204 4.513 4.320 -0.018 0.000 0.214 135 A C 2.092 179.623 177.584 -0.088 0.000 1.189 135 A CA 1.017 53.008 52.037 -0.077 0.000 0.615 135 A CB -1.029 17.951 19.000 -0.032 0.000 0.830 135 A HN 0.145 nan 8.150 nan 0.000 0.443 136 A N -0.928 121.816 122.820 -0.126 0.000 2.416 136 A HA 0.475 4.784 4.320 -0.018 0.000 0.252 136 A C 1.368 178.878 177.584 -0.123 0.000 1.353 136 A CA 0.908 52.892 52.037 -0.088 0.000 0.996 136 A CB -0.410 18.563 19.000 -0.046 0.000 0.961 136 A HN 0.335 nan 8.150 nan 0.000 0.523 137 S N -1.134 114.477 115.700 -0.148 0.000 3.325 137 S HA 0.036 4.495 4.470 -0.018 0.000 0.254 137 S C 0.949 175.628 174.600 0.133 0.000 1.084 137 S CA 0.266 58.417 58.200 -0.083 0.000 0.786 137 S CB 0.000 62.969 63.200 -0.386 0.000 0.849 137 S HN 0.544 nan 8.310 nan 0.000 0.483 138 D N 1.710 122.146 120.400 0.060 0.000 2.347 138 D HA 0.133 4.762 4.640 -0.018 0.000 0.215 138 D C 1.756 178.129 176.300 0.121 0.000 0.976 138 D CA 0.811 54.902 54.000 0.151 0.000 0.884 138 D CB -0.174 40.719 40.800 0.154 0.000 0.915 138 D HN 0.448 nan 8.370 nan 0.000 0.526 139 G N 0.311 109.158 108.800 0.078 0.000 2.421 139 G HA2 -0.127 3.822 3.960 -0.018 0.000 0.217 139 G HA3 -0.127 3.822 3.960 -0.018 0.000 0.217 139 G C 1.492 176.441 174.900 0.083 0.000 1.143 139 G CA 0.167 45.302 45.100 0.057 0.000 0.784 139 G HN 0.272 nan 8.290 nan 0.000 0.541 140 I N 0.380 121.034 120.570 0.140 0.000 2.584 140 I HA -0.027 4.133 4.170 -0.018 0.000 0.255 140 I C 2.533 178.821 176.117 0.286 0.000 1.145 140 I CA 0.098 61.520 61.300 0.203 0.000 1.462 140 I CB -0.061 38.093 38.000 0.256 0.000 1.102 140 I HN -0.033 nan 8.210 nan 0.000 0.433 141 V N 1.217 121.329 119.914 0.331 0.000 2.358 141 V HA -0.271 3.838 4.120 -0.018 0.000 0.246 141 V C 2.229 178.342 176.094 0.032 0.000 1.047 141 V CA 2.052 64.552 62.300 0.334 0.000 1.035 141 V CB -0.802 31.271 31.823 0.417 0.000 0.658 141 V HN 0.539 nan 8.190 nan 0.000 0.452 142 N N -0.225 118.497 118.700 0.035 0.000 2.409 142 N HA -0.149 4.580 4.740 -0.018 0.000 0.179 142 N C 1.843 177.305 175.510 -0.079 0.000 1.032 142 N CA 0.798 53.822 53.050 -0.043 0.000 0.898 142 N CB 0.266 38.738 38.487 -0.024 0.000 0.971 142 N HN 0.478 nan 8.380 nan 0.000 0.441 143 E N 0.913 121.082 120.200 -0.051 0.000 2.274 143 E HA -0.084 4.255 4.350 -0.018 0.000 0.194 143 E C 1.472 177.993 176.600 -0.131 0.000 0.996 143 E CA 0.760 57.125 56.400 -0.059 0.000 0.840 143 E CB -0.109 29.587 29.700 -0.005 0.000 0.772 143 E HN 0.309 nan 8.360 nan 0.000 0.491 144 N N -0.672 117.872 118.700 -0.261 0.000 2.251 144 N HA -0.019 4.710 4.740 -0.018 0.000 0.181 144 N C 1.431 176.634 175.510 -0.512 0.000 1.019 144 N CA 0.897 53.646 53.050 -0.501 0.000 0.862 144 N CB -0.000 37.814 38.487 -1.121 0.000 0.992 144 N HN 0.180 nan 8.380 nan 0.000 0.429 145 L N -0.519 120.428 121.223 -0.460 0.000 2.156 145 L HA 0.007 4.336 4.340 -0.018 0.000 0.208 145 L C 2.115 178.876 176.870 -0.182 0.000 1.095 145 L CA 0.365 54.991 54.840 -0.356 0.000 0.770 145 L CB -0.287 41.600 42.059 -0.286 0.000 0.914 145 L HN 0.014 nan 8.230 nan 0.000 0.439 146 V N -0.043 119.786 119.914 -0.142 0.000 2.239 146 V HA -0.204 3.905 4.120 -0.018 0.000 0.242 146 V C 1.930 177.988 176.094 -0.059 0.000 1.038 146 V CA 1.736 63.987 62.300 -0.082 0.000 1.002 146 V CB -0.330 31.452 31.823 -0.069 0.000 0.641 146 V HN 0.441 nan 8.190 nan 0.000 0.449 147 E N -0.807 119.355 120.200 -0.063 0.000 2.465 147 E HA 0.090 4.429 4.350 -0.018 0.000 0.191 147 E C 1.453 178.045 176.600 -0.013 0.000 1.053 147 E CA -0.034 56.347 56.400 -0.032 0.000 0.869 147 E CB 0.452 30.136 29.700 -0.027 0.000 0.977 147 E HN 0.367 nan 8.360 nan 0.000 0.483 148 R N -0.799 119.696 120.500 -0.009 0.000 5.072 148 R HA 0.143 4.472 4.340 -0.018 0.000 0.116 148 R C 1.730 178.128 176.300 0.165 0.000 1.152 148 R CA -0.027 56.120 56.100 0.078 0.000 0.887 148 R CB -0.812 29.543 30.300 0.092 0.000 1.367 148 R HN 0.021 nan 8.270 nan 0.000 0.403 149 F N 3.044 122.906 119.950 -0.146 0.000 2.046 149 F HA -0.175 4.328 4.527 -0.040 0.000 0.297 149 F C 2.570 178.263 175.800 -0.178 0.000 1.123 149 F CA 2.147 60.042 58.000 -0.174 0.000 1.199 149 F CB -1.056 37.667 39.000 -0.462 0.000 0.972 149 F HN 0.138 nan 8.300 nan 0.000 0.474 150 S N -0.616 115.077 115.700 -0.013 0.000 2.447 150 S HA -0.164 4.295 4.470 -0.018 0.000 0.233 150 S C 1.749 176.376 174.600 0.046 0.000 1.006 150 S CA 0.684 58.915 58.200 0.050 0.000 0.957 150 S CB -0.426 62.799 63.200 0.042 0.000 0.773 150 S HN 0.361 nan 8.310 nan 0.000 0.507 151 Q N 1.753 121.565 119.800 0.020 0.000 1.994 151 Q HA -0.004 4.325 4.340 -0.018 0.000 0.198 151 Q C 2.179 178.168 176.000 -0.017 0.000 0.976 151 Q CA 1.609 57.416 55.803 0.006 0.000 0.828 151 Q CB -0.624 28.118 28.738 0.006 0.000 0.894 151 Q HN 0.746 nan 8.270 nan 0.000 0.432 152 E N 0.364 120.539 120.200 -0.041 0.000 2.017 152 E HA -0.077 4.263 4.350 -0.018 0.000 0.193 152 E C 0.409 176.907 176.600 -0.171 0.000 0.997 152 E CA 0.566 56.893 56.400 -0.122 0.000 0.804 152 E CB 0.022 29.596 29.700 -0.210 0.000 0.757 152 E HN 0.003 nan 8.360 nan 0.000 0.448 153 V N 2.786 122.591 119.914 -0.182 0.000 2.475 153 V HA -0.108 4.001 4.120 -0.018 0.000 0.292 153 V C 0.555 176.614 176.094 -0.059 0.000 1.003 153 V CA 0.981 63.191 62.300 -0.150 0.000 1.120 153 V CB 0.449 32.292 31.823 0.033 0.000 0.937 153 V HN 0.272 nan 8.190 nan 0.000 0.476 154 Q N 5.011 124.762 119.800 -0.082 0.000 2.211 154 Q HA 0.357 4.686 4.340 -0.018 0.000 0.301 154 Q C -0.218 175.760 176.000 -0.036 0.000 0.884 154 Q CA -0.185 55.592 55.803 -0.043 0.000 1.115 154 Q CB 1.070 29.782 28.738 -0.043 0.000 1.217 154 Q HN 0.801 nan 8.270 nan 0.000 0.451 155 I N -2.341 118.201 120.570 -0.047 0.000 2.603 155 I HA 0.338 4.497 4.170 -0.018 0.000 0.300 155 I C 0.714 176.826 176.117 -0.007 0.000 1.017 155 I CA -0.371 60.909 61.300 -0.033 0.000 1.098 155 I CB 1.973 39.920 38.000 -0.088 0.000 1.279 155 I HN -0.123 nan 8.210 nan 0.000 0.437 156 T N 4.106 118.668 114.554 0.014 0.000 2.708 156 T HA -0.133 4.206 4.350 -0.018 0.000 0.266 156 T C 1.320 176.052 174.700 0.053 0.000 1.037 156 T CA 2.139 64.250 62.100 0.018 0.000 1.146 156 T CB -0.181 68.678 68.868 -0.015 0.000 0.865 156 T HN 0.751 nan 8.240 nan 0.000 0.435 157 E N 1.676 121.927 120.200 0.086 0.000 2.106 157 E HA 0.122 4.462 4.350 -0.018 0.000 0.192 157 E C 2.323 179.005 176.600 0.135 0.000 0.984 157 E CA 0.972 57.499 56.400 0.212 0.000 0.806 157 E CB -0.458 29.411 29.700 0.281 0.000 0.750 157 E HN 0.539 nan 8.360 nan 0.000 0.458 158 A N 0.530 123.392 122.820 0.069 0.000 2.119 158 A HA -0.049 4.260 4.320 -0.018 0.000 0.217 158 A C 1.891 179.519 177.584 0.073 0.000 1.153 158 A CA 0.759 52.856 52.037 0.100 0.000 0.692 158 A CB -0.121 18.892 19.000 0.023 0.000 0.799 158 A HN 0.031 nan 8.150 nan 0.000 0.458 159 R N -1.319 119.231 120.500 0.082 0.000 2.100 159 R HA -0.033 4.296 4.340 -0.018 0.000 0.220 159 R C 2.019 178.328 176.300 0.015 0.000 1.091 159 R CA 1.232 57.398 56.100 0.110 0.000 0.986 159 R CB -0.471 29.874 30.300 0.075 0.000 0.888 159 R HN 0.583 nan 8.270 nan 0.000 0.444 160 C N 0.223 119.448 119.300 -0.125 0.000 2.429 160 C HA -0.117 4.332 4.460 -0.018 0.000 0.277 160 C C 2.321 177.091 174.990 -0.368 0.000 1.262 160 C CA 0.450 59.209 59.018 -0.433 0.000 1.733 160 C CB -0.941 26.166 27.740 -1.055 0.000 2.010 160 C HN 0.428 nan 8.230 nan 0.000 0.483 161 F N 0.357 120.084 119.950 -0.373 0.000 2.084 161 F HA -0.123 4.389 4.527 -0.024 0.000 0.296 161 F C 2.315 177.988 175.800 -0.213 0.000 1.111 161 F CA 1.621 59.419 58.000 -0.336 0.000 1.224 161 F CB -0.704 37.799 39.000 -0.829 0.000 0.991 161 F HN 0.187 nan 8.300 nan 0.000 0.471 162 Y N 0.823 121.145 120.300 0.037 0.000 2.256 162 Y HA -0.109 4.439 4.550 -0.004 0.000 0.288 162 Y C 2.666 178.528 175.900 -0.065 0.000 1.155 162 Y CA 0.898 59.015 58.100 0.028 0.000 1.203 162 Y CB -1.520 37.028 38.460 0.146 0.000 0.980 162 Y HN 0.172 nan 8.280 nan 0.000 0.530 163 G N -1.418 107.434 108.800 0.088 0.000 2.404 163 G HA2 -0.272 3.677 3.960 -0.018 0.000 0.215 163 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.215 163 G C 1.654 176.532 174.900 -0.037 0.000 1.174 163 G CA 0.525 45.634 45.100 0.014 0.000 0.780 163 G HN 0.375 nan 8.290 nan 0.000 0.537 164 F N 0.977 120.843 119.950 -0.141 0.000 2.234 164 F HA -0.007 4.509 4.527 -0.018 0.000 0.299 164 F C 2.851 178.510 175.800 -0.235 0.000 1.087 164 F CA 1.782 59.695 58.000 -0.145 0.000 1.340 164 F CB 0.017 38.968 39.000 -0.081 0.000 1.031 164 F HN 0.202 nan 8.300 nan 0.000 0.500 165 Q N 0.327 119.996 119.800 -0.218 0.000 2.046 165 Q HA -0.201 4.128 4.340 -0.018 0.000 0.200 165 Q C 2.317 178.160 176.000 -0.262 0.000 0.975 165 Q CA 2.107 57.709 55.803 -0.335 0.000 0.836 165 Q CB -0.267 28.240 28.738 -0.385 0.000 0.896 165 Q HN 0.480 nan 8.270 nan 0.000 0.428 166 I N 0.786 121.247 120.570 -0.183 0.000 2.264 166 I HA -0.304 3.855 4.170 -0.018 0.000 0.248 166 I C 2.410 178.392 176.117 -0.224 0.000 1.111 166 I CA 1.058 62.258 61.300 -0.166 0.000 1.382 166 I CB -0.369 37.563 38.000 -0.114 0.000 1.060 166 I HN 0.267 nan 8.210 nan 0.000 0.418 167 A N 0.480 123.122 122.820 -0.296 0.000 1.877 167 A HA -0.208 4.101 4.320 -0.018 0.000 0.216 167 A C 2.319 179.657 177.584 -0.409 0.000 1.186 167 A CA 1.563 53.382 52.037 -0.363 0.000 0.620 167 A CB -0.383 18.299 19.000 -0.531 0.000 0.822 167 A HN 0.269 nan 8.150 nan 0.000 0.443 168 M N -0.285 119.044 119.600 -0.451 0.000 2.156 168 M HA -0.049 4.420 4.480 -0.018 0.000 0.264 168 M C 1.827 177.699 176.300 -0.714 0.000 1.067 168 M CA 1.025 55.989 55.300 -0.561 0.000 1.131 168 M CB -1.455 30.931 32.600 -0.356 0.000 1.368 168 M HN 0.410 nan 8.290 nan 0.000 0.416 169 E N 0.494 120.421 120.200 -0.455 0.000 2.219 169 E HA -0.181 4.158 4.350 -0.018 0.000 0.198 169 E C 1.662 178.137 176.600 -0.209 0.000 0.998 169 E CA 0.942 57.178 56.400 -0.273 0.000 0.818 169 E CB -0.583 29.073 29.700 -0.073 0.000 0.741 169 E HN 0.518 nan 8.360 nan 0.000 0.477 170 N N 0.673 119.225 118.700 -0.247 0.000 2.171 170 N HA -0.023 4.706 4.740 -0.018 0.000 0.184 170 N C 2.086 177.460 175.510 -0.227 0.000 1.021 170 N CA 0.537 53.472 53.050 -0.191 0.000 0.854 170 N CB -0.190 38.189 38.487 -0.180 0.000 0.994 170 N HN 0.205 nan 8.380 nan 0.000 0.426 171 I N 0.571 120.921 120.570 -0.366 0.000 2.226 171 I HA -0.269 3.890 4.170 -0.018 0.000 0.245 171 I C 1.926 177.838 176.117 -0.342 0.000 1.100 171 I CA 1.131 62.150 61.300 -0.468 0.000 1.374 171 I CB -0.338 37.177 38.000 -0.808 0.000 1.057 171 I HN 0.265 nan 8.210 nan 0.000 0.413 172 H N -0.807 118.083 119.070 -0.299 0.000 2.290 172 H HA -0.188 4.360 4.556 -0.014 0.000 0.298 172 H C 2.611 177.846 175.328 -0.156 0.000 1.087 172 H CA 1.374 57.300 56.048 -0.204 0.000 1.291 172 H CB -0.104 29.637 29.762 -0.036 0.000 1.369 172 H HN 0.203 nan 8.280 nan 0.000 0.492 173 S N -0.005 115.753 115.700 0.097 0.000 2.374 173 S HA -0.231 4.228 4.470 -0.018 0.000 0.227 173 S C 2.056 176.675 174.600 0.033 0.000 1.037 173 S CA 1.523 59.785 58.200 0.103 0.000 1.024 173 S CB -0.156 63.065 63.200 0.035 0.000 0.861 173 S HN 0.436 nan 8.310 nan 0.000 0.456 174 E N -0.194 119.974 120.200 -0.055 0.000 2.007 174 E HA -0.193 4.146 4.350 -0.018 0.000 0.194 174 E C 2.111 178.660 176.600 -0.084 0.000 0.999 174 E CA 1.470 57.823 56.400 -0.078 0.000 0.811 174 E CB -0.287 29.339 29.700 -0.123 0.000 0.762 174 E HN 0.411 nan 8.360 nan 0.000 0.450 175 M N 0.258 119.780 119.600 -0.131 0.000 2.147 175 M HA -0.266 4.203 4.480 -0.018 0.000 0.253 175 M C 1.904 178.087 176.300 -0.196 0.000 1.075 175 M CA 1.747 56.949 55.300 -0.163 0.000 1.085 175 M CB -0.800 31.704 32.600 -0.160 0.000 1.305 175 M HN 0.242 nan 8.290 nan 0.000 0.409 176 Y N -0.787 119.493 120.300 -0.033 0.000 2.256 176 Y HA -0.153 4.385 4.550 -0.021 0.000 0.288 176 Y C 2.671 178.536 175.900 -0.059 0.000 1.155 176 Y CA 1.607 59.683 58.100 -0.040 0.000 1.203 176 Y CB -1.139 37.310 38.460 -0.018 0.000 0.980 176 Y HN 0.313 nan 8.280 nan 0.000 0.530 177 S N -0.807 114.930 115.700 0.061 0.000 2.406 177 S HA -0.048 4.411 4.470 -0.018 0.000 0.224 177 S C 1.916 176.475 174.600 -0.068 0.000 1.030 177 S CA 0.331 58.526 58.200 -0.007 0.000 0.958 177 S CB -0.223 62.967 63.200 -0.016 0.000 0.811 177 S HN 0.169 nan 8.310 nan 0.000 0.489 178 L N 1.760 122.931 121.223 -0.087 0.000 2.079 178 L HA -0.020 4.309 4.340 -0.018 0.000 0.210 178 L C 2.025 178.769 176.870 -0.210 0.000 1.081 178 L CA 1.501 56.267 54.840 -0.124 0.000 0.752 178 L CB -1.450 40.544 42.059 -0.108 0.000 0.896 178 L HN 0.327 nan 8.230 nan 0.000 0.433 179 L N -1.279 119.805 121.223 -0.232 0.000 2.023 179 L HA -0.192 4.137 4.340 -0.018 0.000 0.205 179 L C 2.464 179.027 176.870 -0.511 0.000 1.073 179 L CA 1.072 55.638 54.840 -0.457 0.000 0.745 179 L CB -0.312 41.586 42.059 -0.269 0.000 0.900 179 L HN 0.137 nan 8.230 nan 0.000 0.435 180 I N -0.195 120.249 120.570 -0.209 0.000 2.286 180 I HA -0.296 3.863 4.170 -0.018 0.000 0.248 180 I C 1.983 178.013 176.117 -0.145 0.000 1.115 180 I CA 1.124 62.350 61.300 -0.122 0.000 1.392 180 I CB -0.357 37.629 38.000 -0.024 0.000 1.065 180 I HN 0.252 nan 8.210 nan 0.000 0.418 181 D N 0.335 120.646 120.400 -0.148 0.000 2.144 181 D HA -0.132 4.497 4.640 -0.018 0.000 0.199 181 D C 2.248 178.461 176.300 -0.147 0.000 0.984 181 D CA 1.449 55.377 54.000 -0.120 0.000 0.834 181 D CB -0.168 40.573 40.800 -0.098 0.000 0.955 181 D HN 0.255 nan 8.370 nan 0.000 0.465 182 T N -0.393 114.014 114.554 -0.246 0.000 2.857 182 T HA -0.113 4.226 4.350 -0.018 0.000 0.266 182 T C 1.275 175.836 174.700 -0.233 0.000 1.048 182 T CA 0.718 62.668 62.100 -0.250 0.000 1.139 182 T CB -0.183 68.479 68.868 -0.343 0.000 0.874 182 T HN 0.169 nan 8.240 nan 0.000 0.455 183 Y N 0.428 120.479 120.300 -0.414 0.000 2.511 183 Y HA 0.373 4.912 4.550 -0.017 0.000 0.279 183 Y C 0.528 176.155 175.900 -0.456 0.000 1.157 183 Y CA -1.140 56.446 58.100 -0.857 0.000 1.300 183 Y CB 0.195 37.771 38.460 -1.474 0.000 1.052 183 Y HN 0.115 nan 8.280 nan 0.000 0.529 184 I N 0.701 121.232 120.570 -0.065 0.000 2.540 184 I HA 0.223 4.382 4.170 -0.018 0.000 0.280 184 I C 0.373 176.503 176.117 0.022 0.000 1.083 184 I CA -0.784 60.547 61.300 0.051 0.000 1.080 184 I CB 2.048 40.101 38.000 0.088 0.000 1.205 184 I HN -0.130 nan 8.210 nan 0.000 0.459 185 K N 1.687 122.115 120.400 0.048 0.000 2.305 185 K HA 0.033 4.342 4.320 -0.018 0.000 0.199 185 K C 0.304 176.922 176.600 0.029 0.000 1.047 185 K CA 0.478 56.782 56.287 0.029 0.000 0.976 185 K CB 0.312 32.837 32.500 0.041 0.000 0.765 185 K HN 0.529 nan 8.250 nan 0.000 0.474 186 D N 1.658 122.087 120.400 0.048 0.000 2.280 186 D HA 0.088 4.717 4.640 -0.018 0.000 0.243 186 D C -1.640 174.672 176.300 0.020 0.000 1.129 186 D CA -2.344 51.680 54.000 0.040 0.000 0.848 186 D CB 1.616 42.453 40.800 0.062 0.000 1.107 186 D HN -0.169 nan 8.370 nan 0.000 0.471 187 P HA -0.158 nan 4.420 nan 0.000 0.220 187 P C 1.147 178.430 177.300 -0.029 0.000 1.148 187 P CA 0.583 63.667 63.100 -0.026 0.000 0.803 187 P CB 0.363 32.048 31.700 -0.026 0.000 0.782 188 K N 0.762 121.163 120.400 0.003 0.000 2.148 188 K HA -0.117 4.192 4.320 -0.018 0.000 0.204 188 K C 1.983 178.602 176.600 0.032 0.000 1.050 188 K CA 1.185 57.481 56.287 0.015 0.000 0.942 188 K CB -0.358 32.163 32.500 0.036 0.000 0.724 188 K HN 0.235 nan 8.250 nan 0.000 0.446 189 E N 0.039 120.276 120.200 0.061 0.000 2.017 189 E HA -0.143 4.196 4.350 -0.018 0.000 0.193 189 E C 2.043 178.619 176.600 -0.040 0.000 0.997 189 E CA 0.927 57.406 56.400 0.131 0.000 0.804 189 E CB -0.082 29.731 29.700 0.188 0.000 0.757 189 E HN 0.208 nan 8.360 nan 0.000 0.448 190 R N 1.029 121.438 120.500 -0.151 0.000 2.198 190 R HA -0.187 4.142 4.340 -0.018 0.000 0.258 190 R C 0.451 176.340 176.300 -0.685 0.000 1.173 190 R CA 1.081 56.948 56.100 -0.390 0.000 0.991 190 R CB -0.470 29.704 30.300 -0.211 0.000 0.879 190 R HN 0.284 nan 8.270 nan 0.000 0.460 191 E N 0.570 120.529 120.200 -0.401 0.000 1.814 191 E HA 0.003 4.342 4.350 -0.018 0.000 0.264 191 E C -0.066 176.392 176.600 -0.236 0.000 1.179 191 E CA -0.112 56.105 56.400 -0.305 0.000 0.972 191 E CB 0.119 29.752 29.700 -0.111 0.000 1.077 191 E HN 0.338 nan 8.360 nan 0.000 0.417 192 F N 1.098 121.030 119.950 -0.030 0.000 2.640 192 F HA 0.383 4.899 4.527 -0.018 0.000 0.285 192 F C 0.429 176.207 175.800 -0.037 0.000 1.031 192 F CA -0.554 57.425 58.000 -0.035 0.000 1.240 192 F CB 0.676 39.625 39.000 -0.084 0.000 1.011 192 F HN 0.192 nan 8.300 nan 0.000 0.656 201 P HA -0.020 nan 4.420 nan 0.000 0.225 201 P C 1.435 178.774 177.300 0.065 0.000 1.156 201 P CA 0.587 63.724 63.100 0.061 0.000 0.787 201 P CB 0.004 31.736 31.700 0.053 0.000 0.802 202 C N -0.431 118.915 119.300 0.076 0.000 2.396 202 C HA -0.159 4.290 4.460 -0.018 0.000 0.281 202 C C 2.518 177.579 174.990 0.118 0.000 1.208 202 C CA 1.520 60.587 59.018 0.081 0.000 1.754 202 C CB -1.291 26.503 27.740 0.089 0.000 2.044 202 C HN 0.179 nan 8.230 nan 0.000 0.449 203 V N 1.455 121.456 119.914 0.146 0.000 2.323 203 V HA -0.043 4.066 4.120 -0.018 0.000 0.244 203 V C 2.335 178.470 176.094 0.069 0.000 1.041 203 V CA 2.193 64.591 62.300 0.163 0.000 1.025 203 V CB -0.752 31.189 31.823 0.196 0.000 0.656 203 V HN 0.655 nan 8.190 nan 0.000 0.451 204 K N 0.342 120.780 120.400 0.063 0.000 2.732 204 K HA -0.076 4.233 4.320 -0.018 0.000 0.206 204 K C 1.545 178.162 176.600 0.029 0.000 0.992 204 K CA 0.090 56.403 56.287 0.043 0.000 1.035 204 K CB -0.087 32.443 32.500 0.051 0.000 0.843 204 K HN 0.368 nan 8.250 nan 0.000 0.488 205 K N 0.912 121.316 120.400 0.007 0.000 2.209 205 K HA -0.144 4.165 4.320 -0.018 0.000 0.204 205 K C 1.371 177.979 176.600 0.013 0.000 1.048 205 K CA 1.315 57.606 56.287 0.006 0.000 0.940 205 K CB 0.017 32.510 32.500 -0.013 0.000 0.729 205 K HN 0.327 nan 8.250 nan 0.000 0.451 206 K N 0.394 120.765 120.400 -0.048 0.000 2.243 206 K HA 0.137 4.446 4.320 -0.018 0.000 0.201 206 K C 2.208 178.926 176.600 0.198 0.000 1.051 206 K CA 0.659 56.947 56.287 0.001 0.000 0.970 206 K CB -0.109 32.182 32.500 -0.349 0.000 0.755 206 K HN 0.018 nan 8.250 nan 0.000 0.465 207 A N 2.748 125.643 122.820 0.124 0.000 1.915 207 A HA -0.285 4.024 4.320 -0.018 0.000 0.220 207 A C 1.859 179.531 177.584 0.146 0.000 1.198 207 A CA 2.213 54.331 52.037 0.134 0.000 0.647 207 A CB -0.585 18.466 19.000 0.085 0.000 0.825 207 A HN 0.214 nan 8.150 nan 0.000 0.456 208 D N -2.359 118.121 120.400 0.133 0.000 2.178 208 D HA -0.137 4.492 4.640 -0.018 0.000 0.201 208 D C 1.603 177.970 176.300 0.112 0.000 0.980 208 D CA 1.134 55.189 54.000 0.092 0.000 0.842 208 D CB -0.182 40.666 40.800 0.080 0.000 0.948 208 D HN 0.772 nan 8.370 nan 0.000 0.472 209 W N 1.266 122.595 121.300 0.049 0.000 2.501 209 W HA 0.066 4.714 4.660 -0.020 0.000 0.309 209 W C 2.247 178.903 176.519 0.227 0.000 1.165 209 W CA 1.645 59.068 57.345 0.131 0.000 1.381 209 W CB -0.296 29.326 29.460 0.270 0.000 1.142 209 W HN -0.103 nan 8.180 nan 0.000 0.509 210 A N 0.543 123.782 122.820 0.699 0.000 1.861 210 A HA -0.133 4.176 4.320 -0.018 0.000 0.214 210 A C 1.888 179.676 177.584 0.339 0.000 1.322 210 A CA 1.625 53.995 52.037 0.556 0.000 0.601 210 A CB -1.405 17.890 19.000 0.492 0.000 0.966 210 A HN 0.290 nan 8.150 nan 0.000 0.471 211 L N 0.150 121.540 121.223 0.278 0.000 2.211 211 L HA -0.280 4.049 4.340 -0.018 0.000 0.216 211 L C 2.775 179.724 176.870 0.131 0.000 1.092 211 L CA 1.678 56.644 54.840 0.210 0.000 0.767 211 L CB -0.563 41.583 42.059 0.145 0.000 0.894 211 L HN 0.528 nan 8.230 nan 0.000 0.437 212 R N -0.145 120.388 120.500 0.055 0.000 2.096 212 R HA -0.221 4.108 4.340 -0.018 0.000 0.235 212 R C 1.823 178.042 176.300 -0.136 0.000 1.127 212 R CA 1.596 57.632 56.100 -0.107 0.000 0.968 212 R CB -0.449 29.686 30.300 -0.275 0.000 0.861 212 R HN 0.467 nan 8.270 nan 0.000 0.440 213 W N 0.799 122.105 121.300 0.011 0.000 3.047 213 W HA 0.094 4.740 4.660 -0.024 0.000 0.250 213 W C 1.774 178.387 176.519 0.156 0.000 1.314 213 W CA 0.039 57.413 57.345 0.048 0.000 1.540 213 W CB -0.019 29.415 29.460 -0.043 0.000 1.127 213 W HN 0.100 nan 8.180 nan 0.000 0.679 214 I N -0.891 119.867 120.570 0.314 0.000 2.339 214 I HA -0.039 4.120 4.170 -0.018 0.000 0.245 214 I C 2.530 178.712 176.117 0.108 0.000 1.096 214 I CA 1.459 62.860 61.300 0.167 0.000 1.408 214 I CB -1.005 37.071 38.000 0.127 0.000 1.092 214 I HN -0.172 nan 8.210 nan 0.000 0.423 215 G N -0.297 108.549 108.800 0.076 0.000 2.572 215 G HA2 -0.130 3.819 3.960 -0.018 0.000 0.216 215 G HA3 -0.130 3.819 3.960 -0.018 0.000 0.216 215 G C 0.184 175.090 174.900 0.010 0.000 1.133 215 G CA 0.034 45.152 45.100 0.031 0.000 0.791 215 G HN 0.212 nan 8.290 nan 0.000 0.538 216 D N -0.074 120.327 120.400 0.001 0.000 2.295 216 D HA 0.310 4.939 4.640 -0.018 0.000 0.248 216 D C 1.173 177.499 176.300 0.043 0.000 1.154 216 D CA -0.268 53.720 54.000 -0.020 0.000 0.857 216 D CB 0.909 41.645 40.800 -0.108 0.000 1.117 216 D HN -0.197 nan 8.370 nan 0.000 0.468 217 K N 2.360 122.778 120.400 0.030 0.000 2.444 217 K HA 0.037 4.346 4.320 -0.018 0.000 0.193 217 K C 0.498 177.128 176.600 0.049 0.000 1.024 217 K CA 0.385 56.699 56.287 0.045 0.000 1.077 217 K CB 0.400 32.917 32.500 0.029 0.000 0.833 217 K HN 0.539 nan 8.250 nan 0.000 0.517 218 E N 0.200 120.427 120.200 0.046 0.000 2.340 218 E HA 0.123 4.462 4.350 -0.018 0.000 0.198 218 E C 0.258 176.915 176.600 0.095 0.000 0.961 218 E CA -0.089 56.342 56.400 0.052 0.000 0.905 218 E CB 0.231 29.947 29.700 0.027 0.000 0.884 218 E HN 0.096 nan 8.360 nan 0.000 0.491 219 A N 2.541 125.443 122.820 0.136 0.000 2.561 219 A HA 0.081 4.390 4.320 -0.018 0.000 0.251 219 A C 0.775 178.485 177.584 0.210 0.000 1.062 219 A CA 0.295 52.481 52.037 0.249 0.000 0.761 219 A CB -0.557 18.696 19.000 0.423 0.000 0.986 219 A HN 0.241 nan 8.150 nan 0.000 0.510 220 T N 0.967 115.629 114.554 0.181 0.000 2.813 220 T HA 0.133 4.472 4.350 -0.018 0.000 0.297 220 T C 0.981 175.795 174.700 0.189 0.000 1.036 220 T CA 0.469 62.664 62.100 0.159 0.000 1.044 220 T CB 0.183 69.127 68.868 0.126 0.000 0.993 220 T HN 0.626 nan 8.240 nan 0.000 0.535 221 Y N 2.229 122.562 120.300 0.055 0.000 2.114 221 Y HA -0.027 4.509 4.550 -0.022 0.000 0.282 221 Y C 2.530 178.451 175.900 0.035 0.000 1.165 221 Y CA 2.198 60.304 58.100 0.010 0.000 1.148 221 Y CB -1.106 37.322 38.460 -0.052 0.000 0.972 221 Y HN 0.843 nan 8.280 nan 0.000 0.504 222 G N -0.432 108.387 108.800 0.033 0.000 2.446 222 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.217 222 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.217 222 G C 1.537 176.458 174.900 0.036 0.000 1.168 222 G CA 1.094 46.213 45.100 0.032 0.000 0.771 222 G HN 0.530 nan 8.290 nan 0.000 0.551 223 E N -0.043 120.165 120.200 0.012 0.000 2.110 223 E HA -0.088 4.251 4.350 -0.018 0.000 0.193 223 E C 2.768 179.187 176.600 -0.302 0.000 0.988 223 E CA 0.704 57.035 56.400 -0.115 0.000 0.804 223 E CB -0.067 29.637 29.700 0.007 0.000 0.745 223 E HN 0.343 nan 8.360 nan 0.000 0.458 224 R N 0.062 120.486 120.500 -0.127 0.000 2.119 224 R HA -0.035 4.294 4.340 -0.018 0.000 0.222 224 R C 2.352 178.748 176.300 0.160 0.000 1.088 224 R CA 0.545 56.650 56.100 0.009 0.000 0.984 224 R CB 0.004 30.482 30.300 0.297 0.000 0.884 224 R HN 0.022 nan 8.270 nan 0.000 0.447 225 V N 0.351 120.183 119.914 -0.138 0.000 2.295 225 V HA -0.222 3.887 4.120 -0.018 0.000 0.246 225 V C 2.247 178.350 176.094 0.015 0.000 1.049 225 V CA 1.658 63.902 62.300 -0.093 0.000 1.024 225 V CB -0.395 31.147 31.823 -0.469 0.000 0.648 225 V HN 0.101 nan 8.190 nan 0.000 0.447 226 V N 0.558 120.392 119.914 -0.134 0.000 2.392 226 V HA -0.274 3.835 4.120 -0.018 0.000 0.249 226 V C 2.751 178.732 176.094 -0.189 0.000 1.059 226 V CA 1.948 64.110 62.300 -0.230 0.000 1.051 226 V CB -1.340 30.287 31.823 -0.327 0.000 0.658 226 V HN 0.553 nan 8.190 nan 0.000 0.455 227 A N -0.382 122.263 122.820 -0.293 0.000 1.883 227 A HA -0.211 4.098 4.320 -0.018 0.000 0.217 227 A C 1.990 179.531 177.584 -0.072 0.000 1.186 227 A CA 2.100 53.894 52.037 -0.405 0.000 0.624 227 A CB -0.682 17.876 19.000 -0.737 0.000 0.822 227 A HN 0.493 nan 8.150 nan 0.000 0.444 228 F N -0.530 119.434 119.950 0.024 0.000 2.664 228 F HA 0.240 4.771 4.527 0.006 0.000 0.296 228 F C 2.558 178.434 175.800 0.126 0.000 1.125 228 F CA 0.203 58.265 58.000 0.104 0.000 1.444 228 F CB -0.248 38.775 39.000 0.037 0.000 1.114 228 F HN 0.252 nan 8.300 nan 0.000 0.576 229 A N 0.363 123.310 122.820 0.213 0.000 1.892 229 A HA -0.190 4.119 4.320 -0.018 0.000 0.218 229 A C 2.468 180.050 177.584 -0.003 0.000 1.188 229 A CA 2.075 54.181 52.037 0.114 0.000 0.631 229 A CB -1.234 17.779 19.000 0.022 0.000 0.822 229 A HN 0.296 nan 8.150 nan 0.000 0.447 230 A N -0.645 122.120 122.820 -0.092 0.000 1.898 230 A HA 0.040 4.349 4.320 -0.018 0.000 0.216 230 A C 2.242 179.523 177.584 -0.505 0.000 1.181 230 A CA 1.777 53.645 52.037 -0.281 0.000 0.620 230 A CB -0.971 17.873 19.000 -0.260 0.000 0.819 230 A HN 0.446 nan 8.150 nan 0.000 0.442 231 V N 0.208 119.874 119.914 -0.414 0.000 2.255 231 V HA -0.283 3.826 4.120 -0.018 0.000 0.247 231 V C 2.257 178.074 176.094 -0.462 0.000 1.051 231 V CA 2.358 64.392 62.300 -0.443 0.000 1.018 231 V CB -0.993 30.655 31.823 -0.291 0.000 0.641 231 V HN 0.649 nan 8.190 nan 0.000 0.445 232 E N 0.007 120.160 120.200 -0.078 0.000 2.358 232 E HA 0.024 4.363 4.350 -0.018 0.000 0.195 232 E C 2.084 178.823 176.600 0.231 0.000 1.010 232 E CA 0.791 57.313 56.400 0.203 0.000 0.856 232 E CB -0.060 29.931 29.700 0.484 0.000 0.795 232 E HN 0.660 nan 8.360 nan 0.000 0.504 233 G N 0.051 108.888 108.800 0.061 0.000 2.747 233 G HA2 0.021 3.970 3.960 -0.018 0.000 0.202 233 G HA3 0.021 3.970 3.960 -0.018 0.000 0.202 233 G C 1.361 176.264 174.900 0.005 0.000 1.090 233 G CA -0.168 44.988 45.100 0.094 0.000 0.779 233 G HN -0.016 nan 8.290 nan 0.000 0.535 234 I N 0.404 120.881 120.570 -0.155 0.000 2.522 234 I HA 0.233 4.392 4.170 -0.018 0.000 0.240 234 I C 2.255 178.312 176.117 -0.100 0.000 1.078 234 I CA 0.349 61.542 61.300 -0.178 0.000 1.422 234 I CB -1.388 36.406 38.000 -0.343 0.000 1.188 234 I HN -0.027 nan 8.210 nan 0.000 0.442 235 F N 1.566 121.300 119.950 -0.359 0.000 2.250 235 F HA -0.182 4.332 4.527 -0.021 0.000 0.301 235 F C 2.286 177.957 175.800 -0.214 0.000 1.077 235 F CA 1.176 58.931 58.000 -0.409 0.000 1.348 235 F CB -0.969 37.686 39.000 -0.575 0.000 1.040 235 F HN 0.008 nan 8.300 nan 0.000 0.509 236 F N -0.662 119.423 119.950 0.225 0.000 2.714 236 F HA 0.052 4.565 4.527 -0.023 0.000 0.294 236 F C 2.498 178.254 175.800 -0.073 0.000 1.120 236 F CA 0.363 58.379 58.000 0.027 0.000 1.398 236 F CB -1.654 37.280 39.000 -0.109 0.000 1.120 236 F HN -0.077 nan 8.300 nan 0.000 0.589 237 S N 0.338 116.202 115.700 0.274 0.000 2.380 237 S HA -0.205 4.254 4.470 -0.018 0.000 0.229 237 S C 2.417 177.334 174.600 0.528 0.000 1.043 237 S CA 1.602 60.060 58.200 0.431 0.000 1.038 237 S CB -1.413 61.955 63.200 0.280 0.000 0.872 237 S HN 0.365 nan 8.310 nan 0.000 0.456 238 G N 0.852 109.880 108.800 0.380 0.000 2.402 238 G HA2 -0.078 3.871 3.960 -0.018 0.000 0.216 238 G HA3 -0.078 3.871 3.960 -0.018 0.000 0.216 238 G C 1.625 176.726 174.900 0.335 0.000 1.162 238 G CA 0.859 46.190 45.100 0.386 0.000 0.777 238 G HN 0.583 nan 8.290 nan 0.000 0.539 239 S N 0.749 116.588 115.700 0.231 0.000 2.368 239 S HA -0.062 4.397 4.470 -0.018 0.000 0.225 239 S C 2.005 176.863 174.600 0.430 0.000 1.030 239 S CA 1.030 59.366 58.200 0.227 0.000 0.999 239 S CB -0.359 62.807 63.200 -0.057 0.000 0.844 239 S HN 0.291 nan 8.310 nan 0.000 0.459 240 F N 1.949 122.241 119.950 0.569 0.000 2.171 240 F HA 0.008 4.523 4.527 -0.021 0.000 0.300 240 F C 2.533 178.658 175.800 0.542 0.000 1.090 240 F CA 0.126 58.424 58.000 0.497 0.000 1.293 240 F CB -1.349 37.964 39.000 0.520 0.000 1.013 240 F HN 0.173 nan 8.300 nan 0.000 0.486 241 A N -0.178 123.033 122.820 0.652 0.000 1.908 241 A HA -0.187 4.122 4.320 -0.018 0.000 0.218 241 A C 2.443 180.270 177.584 0.406 0.000 1.181 241 A CA 2.138 54.435 52.037 0.433 0.000 0.627 241 A CB -1.132 17.915 19.000 0.079 0.000 0.818 241 A HN 0.341 nan 8.150 nan 0.000 0.445 242 S N 0.227 116.151 115.700 0.373 0.000 2.353 242 S HA -0.161 4.298 4.470 -0.018 0.000 0.222 242 S C 1.763 176.609 174.600 0.409 0.000 1.035 242 S CA 1.607 60.038 58.200 0.386 0.000 1.025 242 S CB -0.448 63.073 63.200 0.536 0.000 0.902 242 S HN 0.461 nan 8.310 nan 0.000 0.440 243 I N 0.859 121.654 120.570 0.374 0.000 2.286 243 I HA -0.067 4.092 4.170 -0.018 0.000 0.248 243 I C 1.942 178.133 176.117 0.124 0.000 1.115 243 I CA 0.860 62.299 61.300 0.231 0.000 1.392 243 I CB -1.659 36.445 38.000 0.173 0.000 1.065 243 I HN 0.155 nan 8.210 nan 0.000 0.418 244 F N -0.207 119.882 119.950 0.231 0.000 2.269 244 F HA -0.215 4.301 4.527 -0.019 0.000 0.301 244 F C 2.395 178.162 175.800 -0.055 0.000 1.082 244 F CA 1.145 59.234 58.000 0.147 0.000 1.360 244 F CB -0.575 38.601 39.000 0.294 0.000 1.041 244 F HN 0.242 nan 8.300 nan 0.000 0.512 245 W N 0.646 121.895 121.300 -0.085 0.000 2.407 245 W HA -0.152 4.497 4.660 -0.019 0.000 0.305 245 W C 1.771 178.148 176.519 -0.237 0.000 1.196 245 W CA 1.205 58.305 57.345 -0.409 0.000 1.311 245 W CB -0.678 28.594 29.460 -0.313 0.000 1.135 245 W HN -0.013 nan 8.180 nan 0.000 0.514 246 L N 1.407 122.552 121.223 -0.130 0.000 2.043 246 L HA -0.311 4.018 4.340 -0.018 0.000 0.212 246 L C 2.713 179.452 176.870 -0.218 0.000 1.075 246 L CA 2.180 56.903 54.840 -0.195 0.000 0.752 246 L CB -1.081 40.995 42.059 0.028 0.000 0.891 246 L HN -0.012 nan 8.230 nan 0.000 0.432 247 K N 1.450 121.770 120.400 -0.133 0.000 2.152 247 K HA -0.215 4.094 4.320 -0.018 0.000 0.206 247 K C 1.977 178.489 176.600 -0.148 0.000 1.048 247 K CA 1.680 57.907 56.287 -0.101 0.000 0.933 247 K CB -0.032 32.459 32.500 -0.015 0.000 0.721 247 K HN 0.358 nan 8.250 nan 0.000 0.447 248 K N 0.531 120.781 120.400 -0.250 0.000 2.444 248 K HA -0.038 4.271 4.320 -0.018 0.000 0.193 248 K C 0.679 177.083 176.600 -0.325 0.000 1.024 248 K CA 0.341 56.466 56.287 -0.270 0.000 1.077 248 K CB 0.346 32.646 32.500 -0.333 0.000 0.833 248 K HN 0.114 nan 8.250 nan 0.000 0.517 249 R N -0.392 119.891 120.500 -0.362 0.000 2.642 249 R HA 0.344 4.673 4.340 -0.018 0.000 0.435 249 R C 0.099 176.267 176.300 -0.220 0.000 1.046 249 R CA -0.375 55.510 56.100 -0.358 0.000 1.103 249 R CB 0.459 30.431 30.300 -0.547 0.000 1.425 249 R HN 0.112 nan 8.270 nan 0.000 0.586 250 G N 0.229 108.953 108.800 -0.126 0.000 3.211 250 G HA2 0.569 4.518 3.960 -0.018 0.000 0.167 250 G HA3 0.569 4.518 3.960 -0.018 0.000 0.167 250 G C -2.440 172.415 174.900 -0.074 0.000 1.212 250 G CA -1.649 43.388 45.100 -0.105 0.000 0.928 250 G HN 0.133 nan 8.290 nan 0.000 0.607 251 P HA 0.173 nan 4.420 nan 0.000 0.269 251 P C -0.681 176.446 177.300 -0.289 0.000 1.211 251 P CA 0.496 63.507 63.100 -0.148 0.000 0.781 251 P CB 0.812 32.425 31.700 -0.146 0.000 0.877 252 M N 1.948 121.388 119.600 -0.266 0.000 2.663 252 M HA 0.217 4.686 4.480 -0.018 0.000 0.252 252 M C -2.336 173.893 176.300 -0.119 0.000 1.173 252 M CA -1.409 53.727 55.300 -0.273 0.000 0.838 252 M CB 1.717 34.280 32.600 -0.061 0.000 2.811 252 M HN 0.013 nan 8.290 nan 0.000 0.382 253 P HA -0.076 nan 4.420 nan 0.000 0.217 253 P C 1.345 178.667 177.300 0.036 0.000 1.148 253 P CA 1.774 64.838 63.100 -0.059 0.000 0.828 253 P CB 0.120 31.766 31.700 -0.090 0.000 0.783 254 G N 0.244 109.079 108.800 0.058 0.000 2.552 254 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.216 254 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.216 254 G C 1.471 176.415 174.900 0.072 0.000 1.240 254 G CA 0.765 45.913 45.100 0.080 0.000 0.796 254 G HN 0.210 nan 8.290 nan 0.000 0.568 255 L N 1.033 122.343 121.223 0.145 0.000 2.013 255 L HA -0.115 4.214 4.340 -0.018 0.000 0.212 255 L C 3.303 180.189 176.870 0.027 0.000 1.073 255 L CA 2.904 57.831 54.840 0.145 0.000 0.753 255 L CB -0.609 41.594 42.059 0.240 0.000 0.890 255 L HN 0.482 nan 8.230 nan 0.000 0.432 256 T N -4.181 110.373 114.554 0.001 0.000 3.014 256 T HA -0.157 4.182 4.350 -0.018 0.000 0.263 256 T C 1.792 176.456 174.700 -0.060 0.000 1.078 256 T CA 0.772 62.826 62.100 -0.077 0.000 1.135 256 T CB -0.602 68.229 68.868 -0.061 0.000 0.895 256 T HN 0.220 nan 8.240 nan 0.000 0.480 257 F N 3.137 122.977 119.950 -0.183 0.000 2.187 257 F HA 0.095 4.613 4.527 -0.016 0.000 0.295 257 F C 2.625 178.222 175.800 -0.339 0.000 1.091 257 F CA 0.793 58.657 58.000 -0.227 0.000 1.308 257 F CB -0.673 38.214 39.000 -0.189 0.000 1.030 257 F HN 0.357 nan 8.300 nan 0.000 0.487 258 S N 0.197 115.672 115.700 -0.375 0.000 2.351 258 S HA -0.309 4.150 4.470 -0.018 0.000 0.220 258 S C 2.024 176.280 174.600 -0.573 0.000 1.035 258 S CA 1.616 59.468 58.200 -0.581 0.000 1.031 258 S CB -1.432 61.557 63.200 -0.351 0.000 0.928 258 S HN 0.525 nan 8.310 nan 0.000 0.433 259 N N 1.649 120.129 118.700 -0.366 0.000 2.091 259 N HA -0.207 4.522 4.740 -0.018 0.000 0.193 259 N C 1.767 176.970 175.510 -0.512 0.000 1.021 259 N CA 1.967 54.796 53.050 -0.369 0.000 0.862 259 N CB -0.337 37.975 38.487 -0.292 0.000 1.018 259 N HN 0.690 nan 8.380 nan 0.000 0.429 260 E N -0.330 119.599 120.200 -0.451 0.000 2.031 260 E HA -0.164 4.175 4.350 -0.018 0.000 0.193 260 E C 2.043 178.413 176.600 -0.382 0.000 0.994 260 E CA 1.219 57.458 56.400 -0.268 0.000 0.800 260 E CB -0.131 29.515 29.700 -0.090 0.000 0.752 260 E HN 0.390 nan 8.360 nan 0.000 0.447 261 L N 0.628 121.455 121.223 -0.661 0.000 2.017 261 L HA -0.191 4.138 4.340 -0.018 0.000 0.208 261 L C 2.457 179.005 176.870 -0.538 0.000 1.073 261 L CA 1.027 55.388 54.840 -0.798 0.000 0.745 261 L CB -0.347 40.726 42.059 -1.643 0.000 0.894 261 L HN 0.165 nan 8.230 nan 0.000 0.432 262 I N -0.449 119.766 120.570 -0.592 0.000 2.315 262 I HA -0.268 3.891 4.170 -0.018 0.000 0.248 262 I C 2.776 178.510 176.117 -0.637 0.000 1.117 262 I CA 1.535 62.489 61.300 -0.576 0.000 1.404 262 I CB -0.364 37.260 38.000 -0.626 0.000 1.071 262 I HN 0.364 nan 8.210 nan 0.000 0.419 263 S N 0.912 116.078 115.700 -0.889 0.000 2.428 263 S HA -0.180 4.279 4.470 -0.018 0.000 0.230 263 S C 2.190 176.605 174.600 -0.309 0.000 1.014 263 S CA 0.618 58.214 58.200 -1.007 0.000 0.957 263 S CB -0.351 62.289 63.200 -0.932 0.000 0.784 263 S HN 0.390 nan 8.310 nan 0.000 0.499 264 R N 1.127 121.501 120.500 -0.209 0.000 2.066 264 R HA -0.098 4.231 4.340 -0.018 0.000 0.232 264 R C 1.390 177.661 176.300 -0.048 0.000 1.131 264 R CA 1.866 57.923 56.100 -0.072 0.000 0.955 264 R CB -0.602 29.660 30.300 -0.063 0.000 0.851 264 R HN 0.362 nan 8.270 nan 0.000 0.432 265 D N 0.755 121.116 120.400 -0.066 0.000 2.104 265 D HA -0.167 4.462 4.640 -0.018 0.000 0.194 265 D C 1.831 177.920 176.300 -0.352 0.000 0.994 265 D CA 1.217 55.152 54.000 -0.108 0.000 0.830 265 D CB -0.221 40.696 40.800 0.194 0.000 0.959 265 D HN 0.253 nan 8.370 nan 0.000 0.452 266 E N 0.118 120.271 120.200 -0.078 0.000 2.204 266 E HA -0.076 4.263 4.350 -0.018 0.000 0.195 266 E C 2.166 178.905 176.600 0.232 0.000 0.990 266 E CA 0.894 57.410 56.400 0.195 0.000 0.821 266 E CB -0.437 29.576 29.700 0.521 0.000 0.750 266 E HN 0.371 nan 8.360 nan 0.000 0.477 267 G N 1.355 110.244 108.800 0.149 0.000 2.394 267 G HA2 -0.209 3.740 3.960 -0.018 0.000 0.214 267 G HA3 -0.209 3.740 3.960 -0.018 0.000 0.214 267 G C 1.682 176.698 174.900 0.193 0.000 1.176 267 G CA 0.527 45.730 45.100 0.173 0.000 0.786 267 G HN 0.251 nan 8.290 nan 0.000 0.533 268 L N -0.152 121.172 121.223 0.169 0.000 2.046 268 L HA -0.008 4.321 4.340 -0.018 0.000 0.208 268 L C 2.720 179.886 176.870 0.493 0.000 1.077 268 L CA 1.909 56.914 54.840 0.276 0.000 0.747 268 L CB -0.439 41.772 42.059 0.252 0.000 0.896 268 L HN 0.420 nan 8.230 nan 0.000 0.432 269 H N -2.336 117.021 119.070 0.479 0.000 2.321 269 H HA -0.226 4.325 4.556 -0.007 0.000 0.300 269 H C 2.476 178.091 175.328 0.478 0.000 1.087 269 H CA 1.237 57.629 56.048 0.574 0.000 1.319 269 H CB -0.414 29.662 29.762 0.523 0.000 1.379 269 H HN 0.558 nan 8.280 nan 0.000 0.501 270 C N 1.373 120.962 119.300 0.482 0.000 2.429 270 C HA -0.146 4.304 4.460 -0.018 0.000 0.277 270 C C 2.189 177.329 174.990 0.250 0.000 1.262 270 C CA 1.378 60.597 59.018 0.334 0.000 1.733 270 C CB -0.734 27.158 27.740 0.254 0.000 2.010 270 C HN 0.532 nan 8.230 nan 0.000 0.483 271 D N -0.268 120.274 120.400 0.236 0.000 2.123 271 D HA -0.133 4.496 4.640 -0.018 0.000 0.196 271 D C 1.786 178.171 176.300 0.142 0.000 0.992 271 D CA 1.310 55.407 54.000 0.162 0.000 0.833 271 D CB -0.703 40.191 40.800 0.157 0.000 0.954 271 D HN 0.606 nan 8.370 nan 0.000 0.455 272 F N 1.637 121.609 119.950 0.036 0.000 2.102 272 F HA -0.153 4.362 4.527 -0.020 0.000 0.298 272 F C 2.257 178.036 175.800 -0.035 0.000 1.105 272 F CA 1.520 59.419 58.000 -0.168 0.000 1.239 272 F CB -0.343 38.311 39.000 -0.577 0.000 0.991 272 F HN -0.051 nan 8.300 nan 0.000 0.474 273 A N -0.500 122.457 122.820 0.228 0.000 1.948 273 A HA -0.279 4.030 4.320 -0.018 0.000 0.220 273 A C 2.359 179.955 177.584 0.021 0.000 1.177 273 A CA 2.006 54.147 52.037 0.174 0.000 0.636 273 A CB -1.735 17.439 19.000 0.289 0.000 0.815 273 A HN 0.591 nan 8.150 nan 0.000 0.449 274 C N -1.492 117.818 119.300 0.016 0.000 2.429 274 C HA -0.054 4.395 4.460 -0.018 0.000 0.277 274 C C 2.476 177.456 174.990 -0.016 0.000 1.262 274 C CA 1.067 60.088 59.018 0.005 0.000 1.733 274 C CB -1.311 26.430 27.740 0.002 0.000 2.010 274 C HN 0.656 nan 8.230 nan 0.000 0.483 275 L N 0.582 121.730 121.223 -0.126 0.000 2.083 275 L HA -0.104 4.225 4.340 -0.018 0.000 0.209 275 L C 2.335 179.112 176.870 -0.154 0.000 1.083 275 L CA 2.010 56.756 54.840 -0.156 0.000 0.752 275 L CB -0.925 40.982 42.059 -0.254 0.000 0.899 275 L HN 0.219 nan 8.230 nan 0.000 0.433 276 M N -1.780 117.630 119.600 -0.316 0.000 2.086 276 M HA -0.217 4.252 4.480 -0.018 0.000 0.261 276 M C 2.347 178.646 176.300 -0.001 0.000 1.067 276 M CA 1.490 56.671 55.300 -0.199 0.000 1.116 276 M CB -1.517 30.960 32.600 -0.204 0.000 1.348 276 M HN 0.239 nan 8.290 nan 0.000 0.407 277 F N 1.688 121.559 119.950 -0.131 0.000 2.063 277 F HA -0.282 4.232 4.527 -0.022 0.000 0.298 277 F C 2.339 178.081 175.800 -0.097 0.000 1.109 277 F CA 1.955 59.893 58.000 -0.103 0.000 1.212 277 F CB -0.351 38.589 39.000 -0.101 0.000 0.973 277 F HN 0.110 nan 8.300 nan 0.000 0.480 278 K N -1.239 119.140 120.400 -0.034 0.000 2.152 278 K HA -0.206 4.103 4.320 -0.018 0.000 0.206 278 K C 1.650 178.093 176.600 -0.262 0.000 1.048 278 K CA 1.409 57.588 56.287 -0.179 0.000 0.933 278 K CB -0.346 32.059 32.500 -0.158 0.000 0.721 278 K HN 0.422 nan 8.250 nan 0.000 0.447 279 H N -0.590 118.382 119.070 -0.164 0.000 2.526 279 H HA 0.074 4.620 4.556 -0.016 0.000 0.274 279 H C -0.460 174.781 175.328 -0.146 0.000 0.999 279 H CA 0.060 56.021 56.048 -0.145 0.000 1.157 279 H CB 0.284 29.936 29.762 -0.183 0.000 1.407 279 H HN -0.020 nan 8.280 nan 0.000 0.568 280 L N 1.326 122.484 121.223 -0.108 0.000 2.257 280 L HA 0.096 4.425 4.340 -0.018 0.000 0.290 280 L C 1.128 177.885 176.870 -0.188 0.000 1.044 280 L CA 0.016 54.787 54.840 -0.114 0.000 0.810 280 L CB 1.091 43.066 42.059 -0.139 0.000 1.193 280 L HN -0.173 nan 8.230 nan 0.000 0.425 281 V N 3.467 123.289 119.914 -0.152 0.000 2.233 281 V HA -0.197 3.912 4.120 -0.018 0.000 0.247 281 V C 0.825 176.744 176.094 -0.291 0.000 1.050 281 V CA 1.214 63.362 62.300 -0.254 0.000 1.010 281 V CB -0.777 30.844 31.823 -0.336 0.000 0.637 281 V HN 0.645 nan 8.190 nan 0.000 0.444 282 H N 2.767 121.798 119.070 -0.065 0.000 2.820 282 H HA 0.417 4.961 4.556 -0.020 0.000 0.278 282 H C 0.076 175.368 175.328 -0.059 0.000 1.142 282 H CA -0.171 55.851 56.048 -0.044 0.000 1.346 282 H CB 0.180 29.936 29.762 -0.009 0.000 1.438 282 H HN 0.596 nan 8.280 nan 0.000 0.473 283 K N 2.913 123.328 120.400 0.025 0.000 2.340 283 K HA 0.575 4.884 4.320 -0.018 0.000 0.244 283 K C -2.790 173.884 176.600 0.124 0.000 0.973 283 K CA -2.071 54.214 56.287 -0.003 0.000 0.828 283 K CB 1.466 33.773 32.500 -0.321 0.000 1.226 283 K HN 0.160 nan 8.250 nan 0.000 0.437 284 P HA -0.056 nan 4.420 nan 0.000 0.269 284 P C -0.245 177.147 177.300 0.153 0.000 1.215 284 P CA -0.243 62.951 63.100 0.156 0.000 0.780 284 P CB 0.557 32.341 31.700 0.140 0.000 0.898 285 S N -0.226 115.519 115.700 0.075 0.000 2.573 285 S HA -0.024 4.435 4.470 -0.018 0.000 0.277 285 S C 1.328 175.871 174.600 -0.094 0.000 1.346 285 S CA -0.140 58.078 58.200 0.029 0.000 1.034 285 S CB 0.598 63.804 63.200 0.009 0.000 0.879 285 S HN 0.620 nan 8.310 nan 0.000 0.528 286 E N 1.175 121.248 120.200 -0.212 0.000 2.114 286 E HA -0.271 4.068 4.350 -0.018 0.000 0.199 286 E C 1.483 177.860 176.600 -0.371 0.000 1.008 286 E CA 1.982 58.042 56.400 -0.567 0.000 0.810 286 E CB -0.209 29.219 29.700 -0.453 0.000 0.739 286 E HN 0.840 nan 8.360 nan 0.000 0.456 287 E N -0.130 119.955 120.200 -0.192 0.000 2.110 287 E HA -0.173 4.166 4.350 -0.018 0.000 0.193 287 E C 2.007 178.548 176.600 -0.099 0.000 0.988 287 E CA 1.037 57.361 56.400 -0.127 0.000 0.804 287 E CB -0.088 29.570 29.700 -0.070 0.000 0.745 287 E HN 0.057 nan 8.360 nan 0.000 0.458 288 R N 0.050 120.501 120.500 -0.080 0.000 2.075 288 R HA -0.042 4.287 4.340 -0.018 0.000 0.232 288 R C 1.994 178.246 176.300 -0.080 0.000 1.126 288 R CA 0.868 56.945 56.100 -0.037 0.000 0.963 288 R CB -0.506 29.796 30.300 0.003 0.000 0.858 288 R HN 0.088 nan 8.270 nan 0.000 0.435 289 V N 0.405 120.221 119.914 -0.164 0.000 2.427 289 V HA -0.174 3.935 4.120 -0.018 0.000 0.248 289 V C 2.226 178.204 176.094 -0.193 0.000 1.051 289 V CA 1.873 64.049 62.300 -0.208 0.000 1.048 289 V CB -0.447 31.181 31.823 -0.326 0.000 0.666 289 V HN 0.285 nan 8.190 nan 0.000 0.456 290 R N -0.094 120.276 120.500 -0.216 0.000 2.092 290 R HA -0.173 4.156 4.340 -0.018 0.000 0.231 290 R C 2.365 178.621 176.300 -0.073 0.000 1.119 290 R CA 1.550 57.551 56.100 -0.165 0.000 0.970 290 R CB -0.225 29.961 30.300 -0.190 0.000 0.864 290 R HN 0.524 nan 8.270 nan 0.000 0.440 291 E N 1.195 121.372 120.200 -0.037 0.000 2.017 291 E HA -0.162 4.177 4.350 -0.018 0.000 0.193 291 E C 1.728 178.402 176.600 0.122 0.000 0.997 291 E CA 1.375 57.803 56.400 0.047 0.000 0.804 291 E CB -0.189 29.551 29.700 0.067 0.000 0.757 291 E HN 0.210 nan 8.360 nan 0.000 0.448 292 I N 0.439 121.063 120.570 0.090 0.000 2.194 292 I HA -0.292 3.867 4.170 -0.018 0.000 0.246 292 I C 1.946 178.188 176.117 0.208 0.000 1.093 292 I CA 0.768 62.157 61.300 0.148 0.000 1.355 292 I CB -0.253 37.639 38.000 -0.181 0.000 1.046 292 I HN 0.259 nan 8.210 nan 0.000 0.413 293 I N 0.177 120.778 120.570 0.053 0.000 2.235 293 I HA -0.179 3.980 4.170 -0.018 0.000 0.241 293 I C 2.558 178.710 176.117 0.060 0.000 1.085 293 I CA 1.532 62.838 61.300 0.011 0.000 1.378 293 I CB -0.868 37.117 38.000 -0.025 0.000 1.076 293 I HN 0.158 nan 8.210 nan 0.000 0.415 294 I N 1.480 122.104 120.570 0.089 0.000 2.118 294 I HA -0.370 3.789 4.170 -0.018 0.000 0.241 294 I C 2.224 178.426 176.117 0.141 0.000 1.070 294 I CA 1.577 62.974 61.300 0.161 0.000 1.327 294 I CB -0.543 37.498 38.000 0.069 0.000 1.034 294 I HN 0.280 nan 8.210 nan 0.000 0.405 295 N N 1.023 119.813 118.700 0.149 0.000 2.149 295 N HA -0.148 4.581 4.740 -0.018 0.000 0.188 295 N C 1.822 177.332 175.510 0.001 0.000 1.019 295 N CA 1.573 54.723 53.050 0.166 0.000 0.857 295 N CB -0.497 38.204 38.487 0.356 0.000 0.997 295 N HN 0.413 nan 8.380 nan 0.000 0.426 296 A N 0.769 123.503 122.820 -0.142 0.000 1.858 296 A HA -0.087 4.222 4.320 -0.018 0.000 0.216 296 A C 2.497 179.918 177.584 -0.272 0.000 1.190 296 A CA 1.425 53.102 52.037 -0.601 0.000 0.617 296 A CB -0.929 17.579 19.000 -0.820 0.000 0.827 296 A HN 0.085 nan 8.150 nan 0.000 0.443 297 V N 0.386 120.212 119.914 -0.147 0.000 2.282 297 V HA -0.305 3.804 4.120 -0.018 0.000 0.249 297 V C 2.802 178.875 176.094 -0.034 0.000 1.057 297 V CA 2.317 64.566 62.300 -0.085 0.000 1.032 297 V CB -0.874 30.910 31.823 -0.065 0.000 0.645 297 V HN 0.454 nan 8.190 nan 0.000 0.447 298 R N -0.220 120.284 120.500 0.006 0.000 2.073 298 R HA -0.016 4.313 4.340 -0.018 0.000 0.234 298 R C 2.121 178.430 176.300 0.015 0.000 1.134 298 R CA 1.512 57.625 56.100 0.021 0.000 0.952 298 R CB -1.053 29.279 30.300 0.052 0.000 0.850 298 R HN 0.491 nan 8.270 nan 0.000 0.433 299 I N 0.766 121.344 120.570 0.013 0.000 2.335 299 I HA -0.275 3.884 4.170 -0.018 0.000 0.251 299 I C 2.360 178.467 176.117 -0.016 0.000 1.129 299 I CA 1.477 62.775 61.300 -0.004 0.000 1.402 299 I CB -0.209 37.773 38.000 -0.029 0.000 1.069 299 I HN 0.166 nan 8.210 nan 0.000 0.424 300 E N 1.043 121.267 120.200 0.039 0.000 2.051 300 E HA -0.203 4.136 4.350 -0.018 0.000 0.189 300 E C 2.129 178.755 176.600 0.045 0.000 0.979 300 E CA 1.287 57.703 56.400 0.026 0.000 0.803 300 E CB -0.162 29.593 29.700 0.092 0.000 0.761 300 E HN 0.376 nan 8.360 nan 0.000 0.451 301 Q N 0.271 120.083 119.800 0.020 0.000 2.096 301 Q HA -0.290 4.039 4.340 -0.018 0.000 0.208 301 Q C 2.211 178.221 176.000 0.017 0.000 0.993 301 Q CA 2.047 57.858 55.803 0.012 0.000 0.862 301 Q CB -0.277 28.449 28.738 -0.020 0.000 0.915 301 Q HN 0.489 nan 8.270 nan 0.000 0.416 302 E N 0.107 120.317 120.200 0.016 0.000 2.077 302 E HA -0.221 4.118 4.350 -0.018 0.000 0.193 302 E C 1.740 178.342 176.600 0.004 0.000 0.989 302 E CA 0.996 57.401 56.400 0.008 0.000 0.800 302 E CB -0.198 29.508 29.700 0.011 0.000 0.746 302 E HN 0.354 nan 8.360 nan 0.000 0.452 303 F N 0.975 120.841 119.950 -0.140 0.000 2.134 303 F HA -0.104 4.414 4.527 -0.015 0.000 0.299 303 F C 1.772 177.487 175.800 -0.141 0.000 1.097 303 F CA 1.384 59.266 58.000 -0.196 0.000 1.264 303 F CB 0.034 38.817 39.000 -0.362 0.000 1.001 303 F HN 0.021 nan 8.300 nan 0.000 0.479 304 L N -0.383 120.817 121.223 -0.039 0.000 2.509 304 L HA 0.006 4.335 4.340 -0.018 0.000 0.222 304 L C 1.958 178.796 176.870 -0.054 0.000 1.123 304 L CA 1.211 56.019 54.840 -0.053 0.000 0.856 304 L CB -0.606 41.521 42.059 0.113 0.000 0.985 304 L HN 0.344 nan 8.230 nan 0.000 0.456 305 T N -5.550 108.969 114.554 -0.058 0.000 2.969 305 T HA 0.158 4.497 4.350 -0.018 0.000 0.250 305 T C 1.304 175.965 174.700 -0.064 0.000 1.021 305 T CA -0.051 62.021 62.100 -0.048 0.000 1.003 305 T CB 0.622 69.474 68.868 -0.027 0.000 1.040 305 T HN 0.168 nan 8.240 nan 0.000 0.492 306 E N 1.114 121.264 120.200 -0.084 0.000 2.538 306 E HA 0.547 4.886 4.350 -0.018 0.000 0.188 306 E C 2.342 178.873 176.600 -0.114 0.000 1.014 306 E CA 0.428 56.781 56.400 -0.079 0.000 1.140 306 E CB -0.261 29.407 29.700 -0.053 0.000 1.262 306 E HN 0.305 nan 8.360 nan 0.000 0.488 307 A N 0.878 123.603 122.820 -0.159 0.000 2.076 307 A HA -0.062 4.247 4.320 -0.018 0.000 0.220 307 A C 1.179 178.581 177.584 -0.304 0.000 1.160 307 A CA 0.975 52.887 52.037 -0.208 0.000 0.653 307 A CB 0.030 18.902 19.000 -0.215 0.000 0.801 307 A HN 0.250 nan 8.150 nan 0.000 0.455 308 L N -1.006 119.999 121.223 -0.364 0.000 2.363 308 L HA 0.222 4.551 4.340 -0.018 0.000 0.266 308 L C -3.207 173.616 176.870 -0.079 0.000 1.494 308 L CA -1.041 53.627 54.840 -0.288 0.000 0.704 308 L CB 1.299 42.948 42.059 -0.683 0.000 0.916 308 L HN -0.019 nan 8.230 nan 0.000 0.527 309 P HA 0.008 nan 4.420 nan 0.000 0.264 309 P C 1.306 178.589 177.300 -0.029 0.000 1.193 309 P CA 0.079 63.154 63.100 -0.042 0.000 0.763 309 P CB 0.847 32.509 31.700 -0.063 0.000 0.810 310 V N 1.674 121.558 119.914 -0.050 0.000 3.330 310 V HA -0.191 3.918 4.120 -0.018 0.000 0.273 310 V C 1.855 177.769 176.094 -0.301 0.000 1.179 310 V CA 1.204 63.359 62.300 -0.241 0.000 1.174 310 V CB -1.340 30.404 31.823 -0.130 0.000 0.794 310 V HN 0.491 nan 8.190 nan 0.000 0.527 311 K N 0.555 120.842 120.400 -0.189 0.000 2.063 311 K HA -0.129 4.180 4.320 -0.018 0.000 0.208 311 K C 2.002 178.495 176.600 -0.178 0.000 1.048 311 K CA 2.043 58.236 56.287 -0.156 0.000 0.928 311 K CB -0.330 32.107 32.500 -0.104 0.000 0.713 311 K HN 0.574 nan 8.250 nan 0.000 0.442 312 L N 0.976 122.075 121.223 -0.207 0.000 2.263 312 L HA -0.176 4.153 4.340 -0.018 0.000 0.216 312 L C 1.911 178.633 176.870 -0.247 0.000 1.111 312 L CA 1.052 55.779 54.840 -0.189 0.000 0.773 312 L CB -0.353 41.651 42.059 -0.092 0.000 0.906 312 L HN 0.369 nan 8.230 nan 0.000 0.439 313 I N -4.328 116.009 120.570 -0.387 0.000 3.856 313 I HA 0.486 4.645 4.170 -0.018 0.000 0.330 313 I C 1.046 177.178 176.117 0.024 0.000 1.546 313 I CA 0.224 61.395 61.300 -0.215 0.000 1.132 313 I CB 0.214 38.023 38.000 -0.317 0.000 1.157 313 I HN 0.099 nan 8.210 nan 0.000 0.440 314 G N 1.615 110.391 108.800 -0.040 0.000 2.141 314 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.242 314 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.242 314 G C 0.008 174.885 174.900 -0.038 0.000 0.982 314 G CA 0.193 45.323 45.100 0.050 0.000 0.662 314 G HN 0.447 nan 8.290 nan 0.000 0.527 315 M N 0.522 119.962 119.600 -0.266 0.000 2.367 315 M HA 0.313 4.782 4.480 -0.018 0.000 0.339 315 M C 0.493 176.653 176.300 -0.235 0.000 1.177 315 M CA -0.774 54.242 55.300 -0.474 0.000 1.068 315 M CB 1.038 33.201 32.600 -0.729 0.000 1.602 315 M HN 0.142 nan 8.290 nan 0.000 0.457 316 N N 0.964 119.561 118.700 -0.172 0.000 2.452 316 N HA 0.033 4.762 4.740 -0.018 0.000 0.266 316 N C 0.337 175.820 175.510 -0.044 0.000 1.175 316 N CA 0.004 53.007 53.050 -0.078 0.000 0.945 316 N CB 0.947 39.407 38.487 -0.046 0.000 1.063 316 N HN 0.754 nan 8.380 nan 0.000 0.472 317 C N 2.404 121.676 119.300 -0.046 0.000 2.413 317 C HA -0.135 4.314 4.460 -0.018 0.000 0.277 317 C C 2.579 177.557 174.990 -0.019 0.000 1.228 317 C CA 1.037 60.040 59.018 -0.026 0.000 1.731 317 C CB -0.988 26.731 27.740 -0.034 0.000 2.042 317 C HN 0.787 nan 8.230 nan 0.000 0.468 318 T N 1.663 116.196 114.554 -0.035 0.000 2.635 318 T HA -0.187 4.152 4.350 -0.018 0.000 0.267 318 T C 1.723 176.380 174.700 -0.072 0.000 1.040 318 T CA 1.457 63.529 62.100 -0.047 0.000 1.156 318 T CB -0.453 68.387 68.868 -0.048 0.000 0.863 318 T HN 0.437 nan 8.240 nan 0.000 0.430 319 L N -0.079 121.088 121.223 -0.094 0.000 2.089 319 L HA -0.188 4.141 4.340 -0.018 0.000 0.213 319 L C 2.627 179.364 176.870 -0.222 0.000 1.079 319 L CA 1.545 56.251 54.840 -0.222 0.000 0.758 319 L CB -0.600 41.321 42.059 -0.231 0.000 0.891 319 L HN 0.340 nan 8.230 nan 0.000 0.433 320 M N 0.045 119.673 119.600 0.047 0.000 2.123 320 M HA -0.134 4.335 4.480 -0.018 0.000 0.263 320 M C 2.148 178.519 176.300 0.117 0.000 1.069 320 M CA 1.721 57.150 55.300 0.215 0.000 1.133 320 M CB -0.298 32.432 32.600 0.217 0.000 1.356 320 M HN -0.064 nan 8.290 nan 0.000 0.415 321 K N -0.425 119.990 120.400 0.024 0.000 2.160 321 K HA -0.253 4.056 4.320 -0.018 0.000 0.206 321 K C 2.133 178.679 176.600 -0.089 0.000 1.047 321 K CA 1.767 58.035 56.287 -0.033 0.000 0.930 321 K CB -0.270 32.201 32.500 -0.048 0.000 0.720 321 K HN 0.609 nan 8.250 nan 0.000 0.450 322 Q N -0.369 119.377 119.800 -0.090 0.000 2.163 322 Q HA -0.135 4.194 4.340 -0.018 0.000 0.198 322 Q C 1.961 177.913 176.000 -0.081 0.000 0.954 322 Q CA 0.694 56.424 55.803 -0.122 0.000 0.851 322 Q CB -0.036 28.614 28.738 -0.146 0.000 0.928 322 Q HN 0.291 nan 8.270 nan 0.000 0.459 323 Y N 1.215 121.405 120.300 -0.184 0.000 2.128 323 Y HA -0.288 4.250 4.550 -0.019 0.000 0.284 323 Y C 1.873 177.812 175.900 0.064 0.000 1.154 323 Y CA 1.464 59.534 58.100 -0.049 0.000 1.149 323 Y CB -0.270 38.208 38.460 0.031 0.000 0.976 323 Y HN 0.130 nan 8.280 nan 0.000 0.505 324 I N 0.946 121.493 120.570 -0.039 0.000 2.145 324 I HA -0.361 3.798 4.170 -0.018 0.000 0.244 324 I C 2.287 178.231 176.117 -0.287 0.000 1.075 324 I CA 1.940 63.147 61.300 -0.155 0.000 1.332 324 I CB -1.468 36.476 38.000 -0.093 0.000 1.033 324 I HN 0.429 nan 8.210 nan 0.000 0.410 325 E N -0.316 119.670 120.200 -0.356 0.000 2.106 325 E HA -0.230 4.109 4.350 -0.018 0.000 0.192 325 E C 2.164 178.656 176.600 -0.181 0.000 0.984 325 E CA 0.943 57.009 56.400 -0.557 0.000 0.806 325 E CB -0.312 28.916 29.700 -0.787 0.000 0.750 325 E HN 0.408 nan 8.360 nan 0.000 0.458 326 F N 1.483 121.286 119.950 -0.245 0.000 2.095 326 F HA -0.228 4.289 4.527 -0.017 0.000 0.298 326 F C 2.083 177.775 175.800 -0.179 0.000 1.104 326 F CA 1.105 59.003 58.000 -0.170 0.000 1.232 326 F CB -0.435 38.460 39.000 -0.175 0.000 0.987 326 F HN -0.216 nan 8.300 nan 0.000 0.475 327 V N 0.573 120.205 119.914 -0.471 0.000 2.295 327 V HA -0.283 3.826 4.120 -0.018 0.000 0.246 327 V C 2.784 178.698 176.094 -0.300 0.000 1.049 327 V CA 1.867 63.880 62.300 -0.478 0.000 1.024 327 V CB -1.444 30.127 31.823 -0.420 0.000 0.648 327 V HN 0.507 nan 8.190 nan 0.000 0.447 328 A N -0.380 122.319 122.820 -0.202 0.000 1.940 328 A HA -0.269 4.040 4.320 -0.018 0.000 0.219 328 A C 1.970 179.554 177.584 -0.000 0.000 1.176 328 A CA 2.095 54.090 52.037 -0.069 0.000 0.631 328 A CB -0.645 18.366 19.000 0.018 0.000 0.814 328 A HN 0.543 nan 8.150 nan 0.000 0.446 329 D N -0.969 119.443 120.400 0.020 0.000 2.144 329 D HA -0.121 4.508 4.640 -0.018 0.000 0.199 329 D C 2.061 178.293 176.300 -0.114 0.000 0.984 329 D CA 1.019 55.023 54.000 0.006 0.000 0.834 329 D CB -0.253 40.578 40.800 0.051 0.000 0.955 329 D HN 0.487 nan 8.370 nan 0.000 0.465 330 R N -0.051 120.286 120.500 -0.272 0.000 2.148 330 R HA -0.053 4.276 4.340 -0.018 0.000 0.223 330 R C 2.070 178.276 176.300 -0.156 0.000 1.088 330 R CA 0.309 56.236 56.100 -0.290 0.000 0.985 330 R CB -0.124 29.865 30.300 -0.520 0.000 0.880 330 R HN 0.109 nan 8.270 nan 0.000 0.451 331 L N 0.547 121.692 121.223 -0.130 0.000 2.027 331 L HA -0.136 4.193 4.340 -0.018 0.000 0.206 331 L C 1.987 178.826 176.870 -0.052 0.000 1.074 331 L CA 1.719 56.510 54.840 -0.081 0.000 0.745 331 L CB -0.352 41.657 42.059 -0.083 0.000 0.898 331 L HN 0.139 nan 8.230 nan 0.000 0.433 332 M N -0.816 118.770 119.600 -0.024 0.000 2.065 332 M HA -0.220 4.249 4.480 -0.018 0.000 0.259 332 M C 2.432 178.765 176.300 0.054 0.000 1.069 332 M CA 1.797 57.126 55.300 0.048 0.000 1.110 332 M CB -1.303 31.326 32.600 0.049 0.000 1.328 332 M HN 0.302 nan 8.290 nan 0.000 0.405 333 L N -0.351 120.877 121.223 0.007 0.000 2.081 333 L HA -0.246 4.083 4.340 -0.018 0.000 0.212 333 L C 2.407 179.258 176.870 -0.033 0.000 1.080 333 L CA 1.515 56.351 54.840 -0.007 0.000 0.754 333 L CB -0.556 41.491 42.059 -0.021 0.000 0.893 333 L HN 0.392 nan 8.230 nan 0.000 0.433 334 E N 0.088 120.264 120.200 -0.041 0.000 2.299 334 E HA -0.100 4.239 4.350 -0.018 0.000 0.193 334 E C 2.068 178.632 176.600 -0.059 0.000 0.998 334 E CA 0.262 56.636 56.400 -0.044 0.000 0.851 334 E CB 0.127 29.807 29.700 -0.033 0.000 0.795 334 E HN 0.467 nan 8.360 nan 0.000 0.492 335 L N -0.551 120.623 121.223 -0.081 0.000 2.610 335 L HA 0.205 4.534 4.340 -0.018 0.000 0.232 335 L C 1.223 177.939 176.870 -0.256 0.000 1.149 335 L CA 0.473 55.235 54.840 -0.130 0.000 0.872 335 L CB 0.031 41.953 42.059 -0.228 0.000 0.992 335 L HN 0.371 nan 8.230 nan 0.000 0.447 336 G N -0.539 108.118 108.800 -0.239 0.000 2.140 336 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.211 336 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.211 336 G C -0.173 174.487 174.900 -0.399 0.000 1.013 336 G CA -0.421 44.488 45.100 -0.319 0.000 0.705 336 G HN 0.142 nan 8.290 nan 0.000 0.508 337 F N 0.293 120.246 119.950 0.006 0.000 2.639 337 F HA 0.805 5.320 4.527 -0.020 0.000 0.339 337 F C 0.934 176.721 175.800 -0.022 0.000 1.071 337 F CA -0.920 57.076 58.000 -0.006 0.000 0.994 337 F CB 1.338 40.328 39.000 -0.018 0.000 1.341 337 F HN 0.005 nan 8.300 nan 0.000 0.498 338 S N 0.453 116.275 115.700 0.205 0.000 2.592 338 S HA 0.212 4.671 4.470 -0.018 0.000 0.271 338 S C -0.220 174.403 174.600 0.039 0.000 1.326 338 S CA -0.812 57.437 58.200 0.082 0.000 1.024 338 S CB 0.433 63.660 63.200 0.045 0.000 0.921 338 S HN 0.284 nan 8.310 nan 0.000 0.527 339 K N 1.230 121.642 120.400 0.020 0.000 2.527 339 K HA -0.001 4.308 4.320 -0.018 0.000 0.278 339 K C 0.989 177.552 176.600 -0.061 0.000 0.981 339 K CA 0.039 56.328 56.287 0.004 0.000 1.009 339 K CB 0.437 32.955 32.500 0.030 0.000 0.895 339 K HN 0.485 nan 8.250 nan 0.000 0.493 340 V N 1.926 121.754 119.914 -0.143 0.000 3.379 340 V HA 0.033 4.142 4.120 -0.018 0.000 0.249 340 V C 0.815 176.638 176.094 -0.452 0.000 1.184 340 V CA 0.781 62.858 62.300 -0.372 0.000 1.106 340 V CB -0.161 31.316 31.823 -0.576 0.000 0.826 340 V HN 0.713 nan 8.190 nan 0.000 0.465 341 F N 0.636 120.580 119.950 -0.010 0.000 2.637 341 F HA 0.506 5.021 4.527 -0.019 0.000 0.284 341 F C 1.648 177.454 175.800 0.009 0.000 1.105 341 F CA 0.229 58.227 58.000 -0.003 0.000 1.356 341 F CB 0.079 39.075 39.000 -0.006 0.000 1.096 341 F HN -0.009 nan 8.300 nan 0.000 0.616 342 R N 0.048 120.659 120.500 0.185 0.000 4.000 342 R HA -0.141 4.188 4.340 -0.018 0.000 0.362 342 R C -0.165 176.209 176.300 0.124 0.000 1.183 342 R CA 0.625 56.800 56.100 0.125 0.000 1.011 342 R CB -2.914 27.430 30.300 0.074 0.000 1.501 342 R HN 0.249 nan 8.270 nan 0.000 0.553 343 V N -0.745 119.260 119.914 0.152 0.000 2.775 343 V HA 0.300 4.409 4.120 -0.018 0.000 0.299 343 V C 1.123 177.274 176.094 0.094 0.000 1.062 343 V CA -0.572 61.782 62.300 0.090 0.000 1.063 343 V CB 1.472 33.326 31.823 0.052 0.000 0.994 343 V HN -0.001 nan 8.190 nan 0.000 0.483 344 E N 2.079 122.269 120.200 -0.017 0.000 2.342 344 E HA 0.177 4.516 4.350 -0.018 0.000 0.257 344 E C -0.264 176.122 176.600 -0.357 0.000 1.150 344 E CA -0.548 55.766 56.400 -0.144 0.000 0.926 344 E CB 0.483 30.095 29.700 -0.146 0.000 1.074 344 E HN 0.816 nan 8.360 nan 0.000 0.449 345 N N 2.284 120.515 118.700 -0.781 0.000 2.431 345 N HA 0.029 4.758 4.740 -0.018 0.000 0.265 345 N C -1.729 173.512 175.510 -0.448 0.000 1.184 345 N CA -1.334 51.202 53.050 -0.856 0.000 0.943 345 N CB 0.701 38.476 38.487 -1.186 0.000 1.080 345 N HN 0.120 nan 8.380 nan 0.000 0.477 346 P HA 0.064 nan 4.420 nan 0.000 0.224 346 P C -0.541 176.498 177.300 -0.435 0.000 1.157 346 P CA 0.666 63.470 63.100 -0.494 0.000 0.799 346 P CB 0.172 31.418 31.700 -0.756 0.000 0.809 347 F N 1.724 121.482 119.950 -0.321 0.000 2.361 347 F HA 0.188 4.703 4.527 -0.019 0.000 0.364 347 F C 0.917 176.351 175.800 -0.609 0.000 1.120 347 F CA -1.560 56.057 58.000 -0.639 0.000 1.102 347 F CB 0.666 38.947 39.000 -1.199 0.000 1.183 347 F HN -0.178 nan 8.300 nan 0.000 0.476 348 D N 0.578 120.883 120.400 -0.158 0.000 2.349 348 D HA -0.106 4.523 4.640 -0.018 0.000 0.224 348 D C 1.350 177.655 176.300 0.008 0.000 1.029 348 D CA 0.370 54.337 54.000 -0.056 0.000 0.879 348 D CB -0.716 40.110 40.800 0.043 0.000 0.906 348 D HN 0.459 nan 8.370 nan 0.000 0.528 349 F N -1.149 118.843 119.950 0.071 0.000 2.664 349 F HA 0.302 4.818 4.527 -0.019 0.000 0.296 349 F C 0.931 176.676 175.800 -0.092 0.000 1.125 349 F CA -0.340 57.661 58.000 0.002 0.000 1.444 349 F CB -0.450 38.566 39.000 0.027 0.000 1.114 349 F HN -0.196 nan 8.300 nan 0.000 0.576 350 M N 0.000 119.419 119.600 -0.302 0.000 2.572 350 M HA 0.000 4.469 4.480 -0.018 0.000 0.227 350 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 350 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 350 M HN 0.000 nan 8.290 nan 0.000 0.411