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 2qfj_1_A DATA FIRST_RESID 100 DATA SEQUENCE SAAQRQGALA IMSRVYVGSI YYELGEDTIR QAFAPFGPIK SIDMSWDXVT DATA SEQUENCE XKHKGFAFVE YEVPEAAQLA LEQMNSVMLX GRNIKVGRPS NIGQAQPIID DATA SEQUENCE QLAEEARAFN RIYVASVHQD LSDDDIKSVF EAFGKIKSAT LARDPTTGKH DATA SEQUENCE KGYGFIEYEK AQSSQDAVSS MNLFDLGGQY LRVGKAVTPP MPLLTP 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.599 174.600 -0.002 0.000 1.055 100 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 100 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 101 A N 1.582 124.401 122.820 -0.002 0.000 1.883 101 A HA 0.242 4.583 4.320 0.035 0.000 0.217 101 A C 2.376 179.958 177.584 -0.004 0.000 1.186 101 A CA 2.529 54.563 52.037 -0.004 0.000 0.624 101 A CB -1.671 17.327 19.000 -0.004 0.000 0.822 101 A HN 1.886 nan 8.150 nan 0.000 0.444 102 A N -1.275 121.543 122.820 -0.003 0.000 1.933 102 A HA -0.204 4.137 4.320 0.035 0.000 0.218 102 A C 2.158 179.740 177.584 -0.003 0.000 1.175 102 A CA 1.679 53.714 52.037 -0.003 0.000 0.628 102 A CB -0.480 18.519 19.000 -0.003 0.000 0.814 102 A HN 0.660 nan 8.150 nan 0.000 0.444 103 Q N -0.837 118.961 119.800 -0.003 0.000 2.083 103 Q HA -0.103 4.258 4.340 0.035 0.000 0.198 103 Q C 2.284 178.282 176.000 -0.004 0.000 0.969 103 Q CA 1.190 56.991 55.803 -0.003 0.000 0.838 103 Q CB -0.078 28.659 28.738 -0.002 0.000 0.900 103 Q HN 0.669 nan 8.270 nan 0.000 0.436 104 R N -0.018 120.479 120.500 -0.005 0.000 2.193 104 R HA -0.154 4.207 4.340 0.035 0.000 0.229 104 R C 2.110 178.405 176.300 -0.008 0.000 1.110 104 R CA 0.907 57.004 56.100 -0.007 0.000 0.988 104 R CB -0.029 30.266 30.300 -0.009 0.000 0.871 104 R HN 0.113 nan 8.270 nan 0.000 0.458 105 Q N -0.154 119.642 119.800 -0.007 0.000 2.096 105 Q HA 0.011 4.372 4.340 0.035 0.000 0.197 105 Q C 2.060 178.058 176.000 -0.003 0.000 0.964 105 Q CA 1.658 57.457 55.803 -0.006 0.000 0.838 105 Q CB -0.357 28.379 28.738 -0.004 0.000 0.906 105 Q HN 0.417 nan 8.270 nan 0.000 0.444 106 G N -0.633 108.166 108.800 -0.002 0.000 2.534 106 G HA2 -0.028 3.953 3.960 0.035 0.000 0.217 106 G HA3 -0.028 3.953 3.960 0.035 0.000 0.217 106 G C 1.304 176.204 174.900 0.000 0.000 1.128 106 G CA 0.720 45.819 45.100 -0.001 0.000 0.784 106 G HN 0.425 nan 8.290 nan 0.000 0.542 107 A N 0.674 123.494 122.820 -0.001 0.000 1.898 107 A HA 0.230 4.571 4.320 0.035 0.000 0.214 107 A C 2.336 179.922 177.584 0.003 0.000 1.183 107 A CA 0.710 52.747 52.037 0.001 0.000 0.622 107 A CB -0.294 18.706 19.000 -0.001 0.000 0.824 107 A HN 0.310 nan 8.150 nan 0.000 0.444 108 L N -0.460 120.762 121.223 -0.002 0.000 2.042 108 L HA -0.220 4.141 4.340 0.035 0.000 0.210 108 L C 3.081 179.956 176.870 0.009 0.000 1.076 108 L CA 1.167 56.005 54.840 -0.004 0.000 0.749 108 L CB -0.661 41.392 42.059 -0.011 0.000 0.893 108 L HN 0.427 nan 8.230 nan 0.000 0.432 109 A N 0.339 123.166 122.820 0.011 0.000 1.902 109 A HA -0.180 4.161 4.320 0.035 0.000 0.217 109 A C 2.233 179.834 177.584 0.029 0.000 1.181 109 A CA 1.639 53.688 52.037 0.019 0.000 0.623 109 A CB -0.647 18.361 19.000 0.012 0.000 0.818 109 A HN 0.371 nan 8.150 nan 0.000 0.443 110 I N -0.839 119.745 120.570 0.024 0.000 2.439 110 I HA -0.230 3.962 4.170 0.035 0.000 0.251 110 I C 2.445 178.591 176.117 0.048 0.000 1.139 110 I CA 1.148 62.469 61.300 0.034 0.000 1.438 110 I CB -0.299 37.715 38.000 0.023 0.000 1.085 110 I HN 0.342 nan 8.210 nan 0.000 0.427 111 M N -0.245 119.375 119.600 0.033 0.000 2.446 111 M HA -0.123 4.378 4.480 0.035 0.000 0.263 111 M C 1.786 178.112 176.300 0.043 0.000 1.066 111 M CA 1.232 56.550 55.300 0.030 0.000 1.087 111 M CB -0.250 32.355 32.600 0.008 0.000 1.406 111 M HN 0.057 nan 8.290 nan 0.000 0.459 112 S N -0.006 115.730 115.700 0.060 0.000 2.575 112 S HA 0.172 4.663 4.470 0.035 0.000 0.215 112 S C 0.384 175.090 174.600 0.176 0.000 0.966 112 S CA 0.063 58.322 58.200 0.099 0.000 0.911 112 S CB -0.016 63.235 63.200 0.084 0.000 0.780 112 S HN 0.379 nan 8.310 nan 0.000 0.514 113 R N 1.462 122.055 120.500 0.155 0.000 2.514 113 R HA 0.568 4.929 4.340 0.035 0.000 0.301 113 R C -0.799 175.624 176.300 0.204 0.000 0.962 113 R CA -0.567 55.649 56.100 0.192 0.000 0.882 113 R CB 1.750 32.171 30.300 0.202 0.000 1.143 113 R HN 0.102 nan 8.270 nan 0.000 0.452 114 V N -0.051 119.971 119.914 0.181 0.000 2.604 114 V HA 0.403 4.544 4.120 0.035 0.000 0.305 114 V C -0.860 175.214 176.094 -0.032 0.000 1.043 114 V CA -1.177 61.196 62.300 0.122 0.000 0.888 114 V CB 1.450 33.359 31.823 0.143 0.000 0.995 114 V HN 0.745 nan 8.190 nan 0.000 0.429 115 Y N 4.172 124.340 120.300 -0.219 0.000 2.359 115 Y HA 0.658 5.230 4.550 0.037 0.000 0.334 115 Y C -0.370 175.313 175.900 -0.361 0.000 1.058 115 Y CA -0.352 57.380 58.100 -0.614 0.000 1.244 115 Y CB 1.331 39.517 38.460 -0.457 0.000 1.187 115 Y HN 0.618 nan 8.280 nan 0.000 0.510 116 V N 7.052 126.397 119.914 -0.949 0.000 2.384 116 V HA 0.671 4.812 4.120 0.035 0.000 0.287 116 V C 0.347 175.944 176.094 -0.829 0.000 1.020 116 V CA -0.249 61.677 62.300 -0.623 0.000 0.850 116 V CB 1.014 32.539 31.823 -0.497 0.000 0.987 116 V HN 1.022 nan 8.190 nan 0.000 0.436 117 G N 1.708 110.164 108.800 -0.573 0.000 2.537 117 G HA2 0.549 4.530 3.960 0.035 0.000 0.308 117 G HA3 0.549 4.530 3.960 0.035 0.000 0.308 117 G C -0.088 174.806 174.900 -0.010 0.000 1.237 117 G CA -0.462 44.446 45.100 -0.320 0.000 0.968 117 G HN 0.855 nan 8.290 nan 0.000 0.481 118 S N -1.114 114.650 115.700 0.106 0.000 3.867 118 S HA -0.168 4.324 4.470 0.035 0.000 0.334 118 S C 0.411 175.093 174.600 0.138 0.000 1.069 118 S CA 0.196 58.476 58.200 0.134 0.000 0.977 118 S CB -1.721 61.547 63.200 0.113 0.000 0.889 118 S HN 0.633 nan 8.310 nan 0.000 0.484 119 I N 2.087 122.743 120.570 0.144 0.000 2.452 119 I HA 0.179 4.370 4.170 0.035 0.000 0.287 119 I C 0.932 177.219 176.117 0.282 0.000 1.079 119 I CA -0.386 61.013 61.300 0.165 0.000 1.387 119 I CB 0.282 38.307 38.000 0.041 0.000 1.404 119 I HN 0.362 nan 8.210 nan 0.000 0.522 120 Y N 7.593 127.968 120.300 0.125 0.000 2.757 120 Y HA -0.213 4.358 4.550 0.035 0.000 0.344 120 Y C 1.213 177.216 175.900 0.172 0.000 1.263 120 Y CA -0.103 58.049 58.100 0.086 0.000 1.493 120 Y CB 0.400 38.841 38.460 -0.032 0.000 1.342 120 Y HN 0.546 nan 8.280 nan 0.000 0.627 121 Y N 0.993 120.822 120.300 -0.784 0.000 2.421 121 Y HA -0.073 4.499 4.550 0.037 0.000 0.292 121 Y C 1.698 177.518 175.900 -0.134 0.000 1.136 121 Y CA 1.551 59.344 58.100 -0.511 0.000 1.255 121 Y CB -0.436 37.637 38.460 -0.646 0.000 0.991 121 Y HN 0.730 nan 8.280 nan 0.000 0.552 122 E N 1.116 121.319 120.200 0.007 0.000 2.447 122 E HA 0.076 4.448 4.350 0.035 0.000 0.195 122 E C 0.100 176.835 176.600 0.224 0.000 1.028 122 E CA -0.111 56.398 56.400 0.181 0.000 0.876 122 E CB 0.083 29.878 29.700 0.158 0.000 0.885 122 E HN 0.499 nan 8.360 nan 0.000 0.500 123 L N 1.474 122.859 121.223 0.269 0.000 2.410 123 L HA 0.266 4.627 4.340 0.035 0.000 0.273 123 L C 0.805 177.762 176.870 0.145 0.000 1.152 123 L CA -0.120 54.832 54.840 0.187 0.000 0.855 123 L CB 1.031 43.190 42.059 0.167 0.000 1.129 123 L HN 0.031 nan 8.230 nan 0.000 0.463 124 G N 1.454 110.306 108.800 0.087 0.000 2.667 124 G HA2 0.358 4.339 3.960 0.035 0.000 0.310 124 G HA3 0.358 4.339 3.960 0.035 0.000 0.310 124 G C 0.346 175.241 174.900 -0.008 0.000 1.259 124 G CA -0.363 44.766 45.100 0.048 0.000 1.019 124 G HN 0.675 nan 8.290 nan 0.000 0.496 125 E N 0.275 120.459 120.200 -0.027 0.000 2.169 125 E HA -0.215 4.156 4.350 0.035 0.000 0.202 125 E C 2.065 178.654 176.600 -0.018 0.000 1.016 125 E CA 1.972 58.345 56.400 -0.045 0.000 0.817 125 E CB 0.074 29.748 29.700 -0.044 0.000 0.736 125 E HN 0.656 nan 8.360 nan 0.000 0.462 126 D N -0.496 119.906 120.400 0.003 0.000 2.178 126 D HA -0.118 4.543 4.640 0.035 0.000 0.202 126 D C 1.537 177.859 176.300 0.036 0.000 0.974 126 D CA 1.369 55.380 54.000 0.017 0.000 0.841 126 D CB -0.581 40.229 40.800 0.017 0.000 0.953 126 D HN 0.125 nan 8.370 nan 0.000 0.478 127 T N 1.252 115.833 114.554 0.044 0.000 2.770 127 T HA -0.016 4.355 4.350 0.035 0.000 0.263 127 T C 2.054 176.819 174.700 0.109 0.000 1.039 127 T CA 0.365 62.503 62.100 0.064 0.000 1.142 127 T CB 0.040 68.945 68.868 0.061 0.000 0.868 127 T HN 0.065 nan 8.240 nan 0.000 0.435 128 I N 1.821 122.452 120.570 0.101 0.000 2.091 128 I HA -0.189 4.002 4.170 0.035 0.000 0.239 128 I C 2.683 178.949 176.117 0.249 0.000 1.061 128 I CA 1.487 62.890 61.300 0.172 0.000 1.317 128 I CB -1.170 36.801 38.000 -0.048 0.000 1.031 128 I HN 0.225 nan 8.210 nan 0.000 0.401 129 R N 1.042 121.597 120.500 0.092 0.000 2.113 129 R HA -0.252 4.110 4.340 0.035 0.000 0.244 129 R C 2.200 178.583 176.300 0.138 0.000 1.142 129 R CA 2.203 58.351 56.100 0.080 0.000 0.953 129 R CB -0.557 29.755 30.300 0.020 0.000 0.860 129 R HN 0.538 nan 8.270 nan 0.000 0.438 130 Q N -0.535 119.331 119.800 0.111 0.000 2.170 130 Q HA -0.093 4.268 4.340 0.035 0.000 0.203 130 Q C 1.701 177.762 176.000 0.101 0.000 0.976 130 Q CA 1.605 57.459 55.803 0.085 0.000 0.858 130 Q CB -0.015 28.754 28.738 0.053 0.000 0.907 130 Q HN 0.480 nan 8.270 nan 0.000 0.433 131 A N -0.859 122.054 122.820 0.154 0.000 2.123 131 A HA 0.010 4.351 4.320 0.035 0.000 0.214 131 A C 1.177 178.755 177.584 -0.009 0.000 1.152 131 A CA 0.426 52.491 52.037 0.046 0.000 0.728 131 A CB -0.174 18.819 19.000 -0.013 0.000 0.814 131 A HN 0.435 nan 8.150 nan 0.000 0.464 132 F N -1.386 118.673 119.950 0.181 0.000 2.720 132 F HA 0.301 4.851 4.527 0.040 0.000 0.301 132 F C 2.346 178.395 175.800 0.415 0.000 1.103 132 F CA 0.370 58.586 58.000 0.360 0.000 1.291 132 F CB 0.236 39.361 39.000 0.210 0.000 1.086 132 F HN 0.196 nan 8.300 nan 0.000 0.592 133 A N 1.382 124.402 122.820 0.334 0.000 2.070 133 A HA -0.075 4.266 4.320 0.035 0.000 0.220 133 A C -0.424 177.224 177.584 0.106 0.000 1.159 133 A CA 1.117 53.291 52.037 0.229 0.000 0.656 133 A CB -1.790 17.280 19.000 0.116 0.000 0.800 133 A HN 0.153 nan 8.150 nan 0.000 0.453 134 P HA -0.090 nan 4.420 nan 0.000 0.226 134 P C 0.540 177.479 177.300 -0.602 0.000 1.153 134 P CA 0.736 63.582 63.100 -0.424 0.000 0.777 134 P CB -0.226 31.101 31.700 -0.622 0.000 0.794 135 F N 0.048 120.099 119.950 0.167 0.000 2.776 135 F HA 0.427 5.015 4.527 0.102 0.000 0.300 135 F C 1.556 177.422 175.800 0.110 0.000 1.116 135 F CA 0.627 58.676 58.000 0.082 0.000 1.375 135 F CB -0.102 38.880 39.000 -0.030 0.000 1.109 135 F HN -0.029 nan 8.300 nan 0.000 0.585 136 G N 0.058 109.062 108.800 0.341 0.000 2.352 136 G HA2 0.190 4.171 3.960 0.035 0.000 0.303 136 G HA3 0.190 4.171 3.960 0.035 0.000 0.303 136 G C -3.267 171.892 174.900 0.432 0.000 1.593 136 G CA -1.287 44.032 45.100 0.365 0.000 0.963 136 G HN -0.272 nan 8.290 nan 0.000 0.685 137 P HA 0.247 nan 4.420 nan 0.000 0.267 137 P C 0.272 177.672 177.300 0.167 0.000 1.209 137 P CA -0.110 63.128 63.100 0.230 0.000 0.763 137 P CB 0.791 32.637 31.700 0.243 0.000 0.816 138 I N 4.273 124.869 120.570 0.044 0.000 2.598 138 I HA 0.004 4.195 4.170 0.035 0.000 0.284 138 I C 1.816 177.904 176.117 -0.048 0.000 1.140 138 I CA 0.470 61.701 61.300 -0.115 0.000 1.420 138 I CB 0.053 37.965 38.000 -0.146 0.000 1.387 138 I HN 0.556 nan 8.210 nan 0.000 0.553 139 K N 4.486 124.852 120.400 -0.057 0.000 2.098 139 K HA -0.018 4.324 4.320 0.035 0.000 0.203 139 K C 0.533 177.116 176.600 -0.029 0.000 1.051 139 K CA 0.784 57.066 56.287 -0.008 0.000 0.957 139 K CB 0.415 32.925 32.500 0.017 0.000 0.738 139 K HN 0.802 nan 8.250 nan 0.000 0.447 140 S N -1.075 114.587 115.700 -0.063 0.000 2.627 140 S HA 0.432 4.923 4.470 0.035 0.000 0.268 140 S C -1.415 173.138 174.600 -0.078 0.000 1.130 140 S CA -1.132 57.036 58.200 -0.053 0.000 0.819 140 S CB 0.878 64.062 63.200 -0.026 0.000 1.100 140 S HN 0.066 nan 8.310 nan 0.000 0.465 141 I N 1.528 122.061 120.570 -0.060 0.000 2.607 141 I HA 0.399 4.590 4.170 0.035 0.000 0.290 141 I C -1.753 174.356 176.117 -0.014 0.000 1.129 141 I CA -0.578 60.683 61.300 -0.065 0.000 1.042 141 I CB 2.326 40.261 38.000 -0.108 0.000 1.242 141 I HN 0.575 nan 8.210 nan 0.000 0.421 142 D N 7.242 127.671 120.400 0.049 0.000 2.441 142 D HA 0.447 5.108 4.640 0.035 0.000 0.231 142 D C -0.405 175.980 176.300 0.141 0.000 1.073 142 D CA -0.065 53.992 54.000 0.096 0.000 0.850 142 D CB 1.444 42.322 40.800 0.130 0.000 1.062 142 D HN 0.249 nan 8.370 nan 0.000 0.524 143 M N 1.893 121.542 119.600 0.081 0.000 2.157 143 M HA 0.364 4.866 4.480 0.035 0.000 0.354 143 M C 0.860 177.255 176.300 0.157 0.000 1.170 143 M CA -0.517 54.830 55.300 0.077 0.000 1.060 143 M CB 1.262 33.873 32.600 0.018 0.000 1.615 143 M HN 0.459 nan 8.290 nan 0.000 0.460 144 S N 4.083 119.849 115.700 0.110 0.000 2.549 144 S HA 0.047 4.538 4.470 0.035 0.000 0.278 144 S C -0.719 174.017 174.600 0.227 0.000 1.344 144 S CA 0.349 58.584 58.200 0.058 0.000 1.025 144 S CB 0.437 nan 63.200 nan 0.000 0.851 144 S HN 0.813 nan 8.310 nan 0.000 0.530 145 W N 1.674 122.948 121.300 -0.042 0.000 3.129 145 W HA 0.396 5.077 4.660 0.034 0.000 0.333 145 W C -1.194 175.299 176.519 -0.042 0.000 1.141 145 W CA -0.561 56.767 57.345 -0.027 0.000 1.224 145 W CB 1.491 30.947 29.460 -0.007 0.000 1.393 145 W HN 0.907 nan 8.180 nan 0.000 0.499 152 H N 0.536 119.372 119.070 -0.391 0.000 2.771 152 H HA 0.286 4.864 4.556 0.037 0.000 0.364 152 H C 0.043 175.173 175.328 -0.330 0.000 1.133 152 H CA 0.316 56.223 56.048 -0.237 0.000 1.423 152 H CB 1.134 30.888 29.762 -0.012 0.000 1.425 152 H HN 0.557 nan 8.280 nan 0.000 0.606 153 K N 1.553 121.750 120.400 -0.339 0.000 2.643 153 K HA 0.043 4.384 4.320 0.035 0.000 0.193 153 K C 1.373 177.737 176.600 -0.394 0.000 1.027 153 K CA 0.887 56.903 56.287 -0.452 0.000 1.033 153 K CB -0.483 31.631 32.500 -0.644 0.000 0.827 153 K HN 0.998 nan 8.250 nan 0.000 0.500 154 G N -0.390 108.393 108.800 -0.028 0.000 2.195 154 G HA2 -0.260 3.721 3.960 0.035 0.000 0.246 154 G HA3 -0.260 3.721 3.960 0.035 0.000 0.246 154 G C 0.012 175.022 174.900 0.183 0.000 0.984 154 G CA 0.263 45.477 45.100 0.190 0.000 0.633 154 G HN 0.332 nan 8.290 nan 0.000 0.525 155 F N -1.394 118.635 119.950 0.131 0.000 2.664 155 F HA 0.960 5.507 4.527 0.034 0.000 0.317 155 F C -0.027 175.696 175.800 -0.128 0.000 1.108 155 F CA -1.271 56.659 58.000 -0.116 0.000 0.957 155 F CB 1.065 39.986 39.000 -0.131 0.000 1.365 155 F HN 0.879 nan 8.300 nan 0.000 0.475 156 A N 0.318 123.084 122.820 -0.090 0.000 2.568 156 A HA 0.855 5.196 4.320 0.035 0.000 0.291 156 A C -2.394 174.981 177.584 -0.349 0.000 1.159 156 A CA -0.777 51.213 52.037 -0.077 0.000 0.679 156 A CB 1.289 20.175 19.000 -0.189 0.000 1.285 156 A HN 0.698 nan 8.150 nan 0.000 0.428 157 F N 0.254 120.180 119.950 -0.040 0.000 2.539 157 F HA 0.515 5.064 4.527 0.036 0.000 0.328 157 F C -0.223 175.503 175.800 -0.123 0.000 1.148 157 F CA -0.465 57.514 58.000 -0.036 0.000 0.940 157 F CB 2.344 41.376 39.000 0.053 0.000 1.194 157 F HN 0.328 nan 8.300 nan 0.000 0.438 158 V N 2.777 122.616 119.914 -0.125 0.000 2.427 158 V HA 0.404 4.545 4.120 0.035 0.000 0.286 158 V C -0.277 175.741 176.094 -0.126 0.000 1.034 158 V CA -0.785 61.374 62.300 -0.236 0.000 0.893 158 V CB 1.637 33.156 31.823 -0.507 0.000 0.982 158 V HN 0.721 nan 8.190 nan 0.000 0.452 159 E N 2.844 122.955 120.200 -0.148 0.000 2.187 159 E HA 0.509 4.880 4.350 0.035 0.000 0.268 159 E C -1.632 174.896 176.600 -0.119 0.000 0.896 159 E CA -0.528 55.846 56.400 -0.042 0.000 0.766 159 E CB 1.468 31.174 29.700 0.012 0.000 1.142 159 E HN 0.615 nan 8.360 nan 0.000 0.408 160 Y N 1.352 121.666 120.300 0.023 0.000 2.565 160 Y HA 0.192 4.759 4.550 0.028 0.000 0.325 160 Y C 1.359 177.254 175.900 -0.010 0.000 1.221 160 Y CA -0.401 57.706 58.100 0.012 0.000 1.316 160 Y CB 1.038 39.498 38.460 -0.000 0.000 1.404 160 Y HN 0.580 nan 8.280 nan 0.000 0.527 161 E N -0.112 120.182 120.200 0.156 0.000 2.371 161 E HA 0.099 4.470 4.350 0.035 0.000 0.194 161 E C -0.712 175.902 176.600 0.023 0.000 1.012 161 E CA 0.569 57.018 56.400 0.081 0.000 0.860 161 E CB 0.427 30.194 29.700 0.113 0.000 0.811 161 E HN 0.175 nan 8.360 nan 0.000 0.502 162 V N 0.569 120.457 119.914 -0.043 0.000 2.971 162 V HA 0.095 4.236 4.120 0.035 0.000 0.309 162 V C -2.112 173.893 176.094 -0.149 0.000 1.130 162 V CA -1.446 60.786 62.300 -0.113 0.000 0.964 162 V CB 2.237 33.923 31.823 -0.229 0.000 1.029 162 V HN -0.212 nan 8.190 nan 0.000 0.427 163 P HA -0.114 nan 4.420 nan 0.000 0.216 163 P C 1.188 178.382 177.300 -0.178 0.000 1.150 163 P CA 1.127 64.169 63.100 -0.097 0.000 0.837 163 P CB 0.424 32.089 31.700 -0.059 0.000 0.786 164 E N -0.541 119.483 120.200 -0.292 0.000 2.160 164 E HA -0.155 4.217 4.350 0.035 0.000 0.195 164 E C 2.068 178.437 176.600 -0.384 0.000 0.991 164 E CA 1.472 57.655 56.400 -0.361 0.000 0.810 164 E CB -1.062 28.267 29.700 -0.619 0.000 0.742 164 E HN 0.157 nan 8.360 nan 0.000 0.466 165 A N 0.820 123.296 122.820 -0.573 0.000 1.873 165 A HA -0.070 4.272 4.320 0.035 0.000 0.215 165 A C 2.373 179.528 177.584 -0.715 0.000 1.186 165 A CA 1.838 53.550 52.037 -0.543 0.000 0.616 165 A CB -0.880 17.667 19.000 -0.754 0.000 0.823 165 A HN 0.296 nan 8.150 nan 0.000 0.442 166 A N -1.074 121.416 122.820 -0.550 0.000 1.933 166 A HA -0.191 4.150 4.320 0.035 0.000 0.218 166 A C 2.150 179.653 177.584 -0.135 0.000 1.175 166 A CA 2.145 54.050 52.037 -0.221 0.000 0.628 166 A CB -0.502 18.526 19.000 0.048 0.000 0.814 166 A HN 0.540 nan 8.150 nan 0.000 0.444 167 Q N 0.025 119.752 119.800 -0.122 0.000 2.050 167 Q HA -0.079 4.282 4.340 0.035 0.000 0.202 167 Q C 1.901 177.847 176.000 -0.090 0.000 0.980 167 Q CA 1.786 57.548 55.803 -0.069 0.000 0.840 167 Q CB -0.466 28.250 28.738 -0.037 0.000 0.898 167 Q HN 0.667 nan 8.270 nan 0.000 0.424 168 L N -0.380 120.792 121.223 -0.084 0.000 1.994 168 L HA -0.151 4.211 4.340 0.035 0.000 0.208 168 L C 2.448 179.067 176.870 -0.418 0.000 1.071 168 L CA 1.111 55.905 54.840 -0.077 0.000 0.745 168 L CB -0.963 41.209 42.059 0.188 0.000 0.892 168 L HN 0.303 nan 8.230 nan 0.000 0.431 169 A N 0.337 122.815 122.820 -0.571 0.000 1.892 169 A HA -0.267 4.074 4.320 0.035 0.000 0.218 169 A C 2.228 179.587 177.584 -0.375 0.000 1.188 169 A CA 2.095 53.660 52.037 -0.785 0.000 0.631 169 A CB -0.836 18.100 19.000 -0.107 0.000 0.822 169 A HN 0.355 nan 8.150 nan 0.000 0.447 170 L N 0.309 121.433 121.223 -0.165 0.000 1.956 170 L HA -0.229 4.132 4.340 0.035 0.000 0.216 170 L C 2.133 178.936 176.870 -0.111 0.000 1.073 170 L CA 2.810 57.608 54.840 -0.070 0.000 0.762 170 L CB -1.060 40.981 42.059 -0.029 0.000 0.889 170 L HN 0.561 nan 8.230 nan 0.000 0.433 171 E N -1.107 119.020 120.200 -0.122 0.000 2.267 171 E HA -0.231 4.141 4.350 0.035 0.000 0.197 171 E C 1.983 178.505 176.600 -0.130 0.000 0.998 171 E CA 1.294 57.637 56.400 -0.096 0.000 0.830 171 E CB -0.108 29.558 29.700 -0.057 0.000 0.751 171 E HN 0.697 nan 8.360 nan 0.000 0.491 172 Q N -1.116 118.528 119.800 -0.261 0.000 2.280 172 Q HA 0.165 4.526 4.340 0.035 0.000 0.228 172 Q C 1.199 177.050 176.000 -0.248 0.000 0.857 172 Q CA 0.003 55.662 55.803 -0.241 0.000 0.939 172 Q CB 0.701 29.307 28.738 -0.219 0.000 1.114 172 Q HN 0.200 nan 8.270 nan 0.000 0.514 173 M N -0.216 119.204 119.600 -0.299 0.000 2.333 173 M HA 0.108 4.610 4.480 0.035 0.000 0.257 173 M C 0.049 176.278 176.300 -0.120 0.000 1.078 173 M CA 0.142 55.288 55.300 -0.256 0.000 1.005 173 M CB -0.454 31.867 32.600 -0.465 0.000 1.444 173 M HN 0.007 nan 8.290 nan 0.000 0.496 174 N N 2.158 120.815 118.700 -0.072 0.000 2.736 174 N HA 0.018 4.779 4.740 0.035 0.000 0.307 174 N C 0.186 175.680 175.510 -0.027 0.000 1.212 174 N CA -0.047 52.990 53.050 -0.022 0.000 1.158 174 N CB 0.277 38.757 38.487 -0.012 0.000 1.460 174 N HN 0.347 nan 8.380 nan 0.000 0.514 175 S N -0.593 115.088 115.700 -0.031 0.000 4.078 175 S HA 0.316 4.807 4.470 0.035 0.000 0.290 175 S C -0.975 173.614 174.600 -0.019 0.000 1.069 175 S CA -0.772 57.411 58.200 -0.029 0.000 1.246 175 S CB 0.685 63.857 63.200 -0.047 0.000 1.659 175 S HN -0.000 nan 8.310 nan 0.000 0.624 176 V N 2.059 121.955 119.914 -0.029 0.000 2.384 176 V HA 0.695 4.836 4.120 0.035 0.000 0.287 176 V C -1.157 174.921 176.094 -0.027 0.000 1.020 176 V CA -0.722 61.565 62.300 -0.022 0.000 0.850 176 V CB 1.083 32.890 31.823 -0.026 0.000 0.987 176 V HN 0.800 nan 8.190 nan 0.000 0.436 177 M N 7.486 127.081 119.600 -0.010 0.000 3.157 177 M HA 0.442 4.944 4.480 0.035 0.000 0.213 177 M C -0.474 175.803 176.300 -0.039 0.000 1.177 177 M CA -0.705 54.590 55.300 -0.009 0.000 1.109 177 M CB -0.219 32.401 32.600 0.032 0.000 1.262 177 M HN 0.826 nan 8.290 nan 0.000 0.570 181 R N 0.613 121.112 120.500 -0.002 0.000 2.518 181 R HA 0.735 5.096 4.340 0.035 0.000 0.296 181 R C -0.044 176.273 176.300 0.028 0.000 1.080 181 R CA 0.205 56.312 56.100 0.011 0.000 0.922 181 R CB -0.157 nan 30.300 nan 0.000 1.184 181 R HN 0.296 nan 8.270 nan 0.000 0.445 182 N N 0.947 119.669 118.700 0.037 0.000 2.765 182 N HA 0.167 4.928 4.740 0.035 0.000 0.256 182 N C 0.750 176.302 175.510 0.070 0.000 0.985 182 N CA 0.394 53.483 53.050 0.065 0.000 0.980 182 N CB 0.100 38.631 38.487 0.072 0.000 1.701 182 N HN 0.711 nan 8.380 nan 0.000 0.683 183 I N 0.500 121.105 120.570 0.059 0.000 2.532 183 I HA 0.425 4.617 4.170 0.035 0.000 0.292 183 I C -0.933 175.217 176.117 0.055 0.000 1.014 183 I CA -0.626 60.714 61.300 0.067 0.000 1.340 183 I CB 1.117 39.173 38.000 0.094 0.000 1.422 183 I HN -0.004 nan 8.210 nan 0.000 0.528 184 K N 6.143 126.577 120.400 0.055 0.000 2.316 184 K HA 0.863 5.204 4.320 0.035 0.000 0.251 184 K C -0.824 175.812 176.600 0.060 0.000 0.934 184 K CA -0.875 55.450 56.287 0.064 0.000 0.802 184 K CB 2.059 34.615 32.500 0.093 0.000 1.171 184 K HN 0.645 nan 8.250 nan 0.000 0.426 185 V N 0.244 120.205 119.914 0.079 0.000 2.769 185 V HA 0.900 5.042 4.120 0.035 0.000 0.312 185 V C 0.087 176.252 176.094 0.118 0.000 1.061 185 V CA -0.561 61.795 62.300 0.094 0.000 0.931 185 V CB 1.949 33.840 31.823 0.114 0.000 1.010 185 V HN 0.859 nan 8.190 nan 0.000 0.433 186 G N 2.442 111.336 108.800 0.156 0.000 2.559 186 G HA2 0.596 4.577 3.960 0.035 0.000 0.291 186 G HA3 0.596 4.577 3.960 0.035 0.000 0.291 186 G C -1.065 173.915 174.900 0.132 0.000 1.424 186 G CA -0.952 44.227 45.100 0.131 0.000 0.786 186 G HN 0.778 nan 8.290 nan 0.000 0.485 187 R N 0.489 121.042 120.500 0.088 0.000 2.577 187 R HA 0.393 4.754 4.340 0.035 0.000 0.269 187 R C -2.004 174.366 176.300 0.117 0.000 1.084 187 R CA -1.167 54.992 56.100 0.098 0.000 1.163 187 R CB 0.788 31.124 30.300 0.060 0.000 1.100 187 R HN 0.386 nan 8.270 nan 0.000 0.547 188 P HA -0.019 nan 4.420 nan 0.000 0.272 188 P C 0.146 177.488 177.300 0.070 0.000 1.230 188 P CA -0.018 63.217 63.100 0.225 0.000 0.788 188 P CB 0.735 32.572 31.700 0.230 0.000 0.949 189 S N 0.105 115.818 115.700 0.022 0.000 2.489 189 S HA -0.103 4.388 4.470 0.035 0.000 0.228 189 S C 1.093 175.676 174.600 -0.030 0.000 0.995 189 S CA 0.464 58.642 58.200 -0.037 0.000 0.934 189 S CB -0.771 62.380 63.200 -0.082 0.000 0.771 189 S HN 0.506 nan 8.310 nan 0.000 0.522 190 N N 1.607 120.292 118.700 -0.024 0.000 2.758 190 N HA 0.270 5.032 4.740 0.035 0.000 0.293 190 N C 0.806 176.308 175.510 -0.013 0.000 1.273 190 N CA -0.292 52.743 53.050 -0.026 0.000 1.022 190 N CB -0.421 38.042 38.487 -0.039 0.000 1.334 190 N HN 0.692 nan 8.380 nan 0.000 0.519 191 I N -3.873 116.693 120.570 -0.006 0.000 3.030 191 I HA 0.304 4.495 4.170 0.035 0.000 0.270 191 I C 1.994 178.108 176.117 -0.003 0.000 1.211 191 I CA 0.095 61.396 61.300 0.001 0.000 1.479 191 I CB -0.547 37.458 38.000 0.008 0.000 1.105 191 I HN 0.075 nan 8.210 nan 0.000 0.447 192 G N 3.071 111.866 108.800 -0.008 0.000 2.802 192 G HA2 -0.365 3.616 3.960 0.035 0.000 0.222 192 G HA3 -0.365 3.616 3.960 0.035 0.000 0.222 192 G C 1.553 176.449 174.900 -0.006 0.000 1.248 192 G CA 1.742 46.837 45.100 -0.008 0.000 0.787 192 G HN 0.616 nan 8.290 nan 0.000 0.643 193 Q N 0.511 120.306 119.800 -0.008 0.000 2.197 193 Q HA -0.057 4.304 4.340 0.035 0.000 0.207 193 Q C 2.516 178.513 176.000 -0.004 0.000 0.984 193 Q CA 1.827 57.626 55.803 -0.007 0.000 0.869 193 Q CB -0.790 27.943 28.738 -0.008 0.000 0.906 193 Q HN 0.556 nan 8.270 nan 0.000 0.426 194 A N 0.351 123.169 122.820 -0.004 0.000 2.195 194 A HA -0.040 4.302 4.320 0.035 0.000 0.210 194 A C 2.017 179.601 177.584 0.001 0.000 1.165 194 A CA 0.547 52.584 52.037 -0.001 0.000 0.806 194 A CB -0.088 18.912 19.000 -0.000 0.000 0.847 194 A HN 0.194 nan 8.150 nan 0.000 0.482 195 Q N 0.689 120.489 119.800 0.001 0.000 2.133 195 Q HA -0.146 4.215 4.340 0.035 0.000 0.208 195 Q C -0.769 175.233 176.000 0.003 0.000 0.991 195 Q CA 2.672 58.476 55.803 0.002 0.000 0.867 195 Q CB -1.246 27.493 28.738 0.001 0.000 0.911 195 Q HN 0.476 nan 8.270 nan 0.000 0.417 196 P HA -0.151 nan 4.420 nan 0.000 0.214 196 P C 0.884 178.186 177.300 0.003 0.000 1.163 196 P CA 1.098 64.199 63.100 0.002 0.000 0.883 196 P CB -0.012 31.688 31.700 0.001 0.000 0.788 197 I N -1.355 119.216 120.570 0.003 0.000 2.252 197 I HA -0.175 4.016 4.170 0.035 0.000 0.245 197 I C 2.265 178.385 176.117 0.004 0.000 1.102 197 I CA 1.175 62.477 61.300 0.003 0.000 1.385 197 I CB -1.020 36.981 38.000 0.001 0.000 1.064 197 I HN -0.125 nan 8.210 nan 0.000 0.414 198 I N 0.390 120.962 120.570 0.004 0.000 2.163 198 I HA -0.324 3.867 4.170 0.035 0.000 0.243 198 I C 2.001 178.122 176.117 0.007 0.000 1.085 198 I CA 1.510 62.813 61.300 0.005 0.000 1.347 198 I CB -0.652 37.352 38.000 0.006 0.000 1.044 198 I HN 0.206 nan 8.210 nan 0.000 0.408 199 D N 0.337 120.741 120.400 0.008 0.000 2.117 199 D HA -0.243 4.418 4.640 0.035 0.000 0.197 199 D C 2.046 178.353 176.300 0.012 0.000 0.987 199 D CA 1.204 55.210 54.000 0.010 0.000 0.829 199 D CB -0.377 40.428 40.800 0.008 0.000 0.961 199 D HN 0.380 nan 8.370 nan 0.000 0.460 200 Q N 0.420 120.226 119.800 0.010 0.000 2.061 200 Q HA -0.127 4.234 4.340 0.035 0.000 0.204 200 Q C 2.119 178.130 176.000 0.018 0.000 0.984 200 Q CA 1.203 57.013 55.803 0.013 0.000 0.846 200 Q CB -0.344 28.400 28.738 0.010 0.000 0.902 200 Q HN 0.293 nan 8.270 nan 0.000 0.421 201 L N -0.083 121.148 121.223 0.013 0.000 2.017 201 L HA -0.158 4.203 4.340 0.035 0.000 0.208 201 L C 2.548 179.432 176.870 0.023 0.000 1.073 201 L CA 1.043 55.891 54.840 0.014 0.000 0.745 201 L CB -0.748 41.311 42.059 0.000 0.000 0.894 201 L HN 0.409 nan 8.230 nan 0.000 0.432 202 A N -0.061 122.772 122.820 0.021 0.000 1.978 202 A HA -0.234 4.107 4.320 0.035 0.000 0.220 202 A C 2.113 179.720 177.584 0.038 0.000 1.170 202 A CA 1.806 53.860 52.037 0.028 0.000 0.636 202 A CB -0.410 18.603 19.000 0.022 0.000 0.810 202 A HN 0.506 nan 8.150 nan 0.000 0.448 203 E N -0.325 119.895 120.200 0.033 0.000 2.047 203 E HA -0.172 4.199 4.350 0.035 0.000 0.191 203 E C 1.981 178.611 176.600 0.049 0.000 0.987 203 E CA 1.270 57.690 56.400 0.033 0.000 0.799 203 E CB -0.201 29.513 29.700 0.023 0.000 0.752 203 E HN 0.727 nan 8.360 nan 0.000 0.449 204 E N 0.704 120.941 120.200 0.063 0.000 2.150 204 E HA -0.156 4.215 4.350 0.035 0.000 0.193 204 E C 2.083 178.794 176.600 0.184 0.000 0.985 204 E CA 0.740 57.203 56.400 0.106 0.000 0.814 204 E CB -0.099 29.668 29.700 0.111 0.000 0.752 204 E HN 0.233 nan 8.360 nan 0.000 0.466 205 A N 1.411 124.318 122.820 0.144 0.000 1.978 205 A HA -0.193 4.148 4.320 0.035 0.000 0.220 205 A C 1.977 179.683 177.584 0.202 0.000 1.170 205 A CA 1.167 53.312 52.037 0.181 0.000 0.636 205 A CB -0.383 18.670 19.000 0.088 0.000 0.810 205 A HN 0.087 nan 8.150 nan 0.000 0.448 206 R N -0.581 119.989 120.500 0.116 0.000 2.293 206 R HA -0.012 4.349 4.340 0.035 0.000 0.219 206 R C 1.887 178.206 176.300 0.032 0.000 1.091 206 R CA 0.747 56.892 56.100 0.076 0.000 1.004 206 R CB -0.307 30.019 30.300 0.042 0.000 0.865 206 R HN 0.504 nan 8.270 nan 0.000 0.469 207 A N 0.035 122.848 122.820 -0.012 0.000 2.238 207 A HA 0.112 4.453 4.320 0.035 0.000 0.208 207 A C 0.061 177.357 177.584 -0.479 0.000 1.177 207 A CA 0.372 52.265 52.037 -0.239 0.000 0.804 207 A CB 0.161 18.961 19.000 -0.333 0.000 0.823 207 A HN 0.060 nan 8.150 nan 0.000 0.482 208 F N -0.804 119.160 119.950 0.022 0.000 2.561 208 F HA 0.418 4.967 4.527 0.036 0.000 0.321 208 F C 0.001 175.835 175.800 0.056 0.000 1.065 208 F CA -1.179 56.839 58.000 0.031 0.000 0.934 208 F CB 1.413 40.420 39.000 0.013 0.000 1.215 208 F HN -0.092 nan 8.300 nan 0.000 0.471 209 N N 2.126 120.983 118.700 0.262 0.000 3.228 209 N HA 0.213 4.974 4.740 0.035 0.000 0.289 209 N C -0.780 174.889 175.510 0.265 0.000 1.419 209 N CA -0.288 52.900 53.050 0.229 0.000 1.088 209 N CB 0.543 39.161 38.487 0.218 0.000 1.357 209 N HN 0.468 nan 8.380 nan 0.000 0.504 210 R N 1.241 121.886 120.500 0.242 0.000 2.393 210 R HA 0.546 4.907 4.340 0.035 0.000 0.310 210 R C -0.118 176.329 176.300 0.244 0.000 0.968 210 R CA -0.557 55.669 56.100 0.210 0.000 0.867 210 R CB 0.964 31.342 30.300 0.130 0.000 1.124 210 R HN 0.372 nan 8.270 nan 0.000 0.450 211 I N 0.058 120.785 120.570 0.263 0.000 2.740 211 I HA 0.511 4.702 4.170 0.035 0.000 0.303 211 I C -1.415 174.882 176.117 0.299 0.000 1.044 211 I CA -1.214 60.245 61.300 0.265 0.000 1.064 211 I CB 1.820 39.961 38.000 0.235 0.000 1.249 211 I HN 0.531 nan 8.210 nan 0.000 0.433 212 Y N 4.689 125.048 120.300 0.099 0.000 2.341 212 Y HA 0.741 5.325 4.550 0.055 0.000 0.337 212 Y C -1.321 174.508 175.900 -0.118 0.000 1.014 212 Y CA -0.956 57.072 58.100 -0.120 0.000 1.111 212 Y CB 1.638 40.042 38.460 -0.093 0.000 1.194 212 Y HN 0.454 nan 8.280 nan 0.000 0.462 213 V N 6.035 125.506 119.914 -0.738 0.000 2.540 213 V HA 0.895 5.036 4.120 0.035 0.000 0.302 213 V C -0.297 175.347 176.094 -0.751 0.000 1.035 213 V CA -0.405 61.535 62.300 -0.599 0.000 0.873 213 V CB 0.906 32.466 31.823 -0.438 0.000 0.992 213 V HN 1.017 nan 8.190 nan 0.000 0.428 214 A N 2.611 125.106 122.820 -0.541 0.000 2.437 214 A HA 0.832 5.173 4.320 0.035 0.000 0.292 214 A C 0.376 177.887 177.584 -0.122 0.000 1.173 214 A CA -0.226 51.621 52.037 -0.318 0.000 0.785 214 A CB 1.514 20.334 19.000 -0.301 0.000 1.351 214 A HN 1.431 nan 8.150 nan 0.000 0.431 215 S N -1.499 114.168 115.700 -0.055 0.000 3.749 215 S HA -0.129 4.362 4.470 0.035 0.000 0.348 215 S C -0.140 174.472 174.600 0.021 0.000 1.045 215 S CA 0.654 58.834 58.200 -0.033 0.000 1.051 215 S CB -1.855 61.311 63.200 -0.056 0.000 0.898 215 S HN 1.198 nan 8.310 nan 0.000 0.472 216 V N 3.264 123.209 119.914 0.052 0.000 2.408 216 V HA 0.206 4.347 4.120 0.035 0.000 0.267 216 V C 1.012 177.237 176.094 0.219 0.000 1.047 216 V CA -0.620 61.758 62.300 0.131 0.000 0.937 216 V CB 0.799 32.694 31.823 0.120 0.000 0.999 216 V HN 0.559 nan 8.190 nan 0.000 0.472 217 H N 3.835 122.971 119.070 0.111 0.000 3.092 217 H HA -0.058 4.532 4.556 0.056 0.000 0.332 217 H C 1.118 176.564 175.328 0.195 0.000 1.029 217 H CA 0.535 56.641 56.048 0.097 0.000 1.376 217 H CB 0.948 30.748 29.762 0.063 0.000 1.329 217 H HN 0.754 nan 8.280 nan 0.000 0.598 218 Q N 2.715 122.780 119.800 0.440 0.000 2.181 218 Q HA -0.134 4.227 4.340 0.035 0.000 0.205 218 Q C 1.037 177.270 176.000 0.388 0.000 0.980 218 Q CA 2.058 58.068 55.803 0.344 0.000 0.862 218 Q CB 0.074 28.888 28.738 0.126 0.000 0.905 218 Q HN 0.680 nan 8.270 nan 0.000 0.429 219 D N -0.752 119.804 120.400 0.260 0.000 2.234 219 D HA -0.053 4.608 4.640 0.035 0.000 0.205 219 D C -0.019 176.294 176.300 0.022 0.000 0.962 219 D CA 0.079 54.120 54.000 0.068 0.000 0.855 219 D CB 0.047 40.803 40.800 -0.073 0.000 0.951 219 D HN 0.190 nan 8.370 nan 0.000 0.500 220 L N 1.727 122.969 121.223 0.030 0.000 2.485 220 L HA 0.045 4.407 4.340 0.035 0.000 0.275 220 L C 1.250 178.029 176.870 -0.151 0.000 1.207 220 L CA -0.049 54.766 54.840 -0.043 0.000 0.855 220 L CB 0.397 42.447 42.059 -0.015 0.000 1.114 220 L HN -0.054 nan 8.230 nan 0.000 0.485 221 S N 1.071 116.689 115.700 -0.137 0.000 2.768 221 S HA 0.432 4.923 4.470 0.035 0.000 0.300 221 S C 0.638 175.131 174.600 -0.179 0.000 1.122 221 S CA -0.540 57.556 58.200 -0.172 0.000 0.995 221 S CB 0.955 64.100 63.200 -0.091 0.000 1.195 221 S HN 0.560 nan 8.310 nan 0.000 0.547 222 D N 0.890 121.197 120.400 -0.155 0.000 2.084 222 D HA -0.078 4.583 4.640 0.035 0.000 0.194 222 D C 1.305 177.553 176.300 -0.086 0.000 0.990 222 D CA 1.434 55.356 54.000 -0.129 0.000 0.826 222 D CB -0.259 40.483 40.800 -0.097 0.000 0.971 222 D HN 0.649 nan 8.370 nan 0.000 0.453 223 D N 0.156 120.519 120.400 -0.061 0.000 2.218 223 D HA -0.140 4.521 4.640 0.035 0.000 0.204 223 D C 1.202 177.488 176.300 -0.024 0.000 0.976 223 D CA 0.834 54.812 54.000 -0.036 0.000 0.853 223 D CB -0.080 40.703 40.800 -0.028 0.000 0.939 223 D HN 0.066 nan 8.370 nan 0.000 0.481 224 D N 0.014 120.393 120.400 -0.034 0.000 2.097 224 D HA -0.128 4.533 4.640 0.035 0.000 0.197 224 D C 2.206 178.519 176.300 0.022 0.000 0.984 224 D CA 0.432 54.424 54.000 -0.013 0.000 0.826 224 D CB -0.138 40.646 40.800 -0.026 0.000 0.973 224 D HN 0.251 nan 8.370 nan 0.000 0.460 225 I N 1.309 121.874 120.570 -0.009 0.000 2.127 225 I HA -0.247 3.944 4.170 0.035 0.000 0.241 225 I C 2.355 178.524 176.117 0.086 0.000 1.075 225 I CA 1.107 62.414 61.300 0.011 0.000 1.334 225 I CB -1.090 36.817 38.000 -0.154 0.000 1.040 225 I HN 0.061 nan 8.210 nan 0.000 0.405 226 K N 0.604 121.011 120.400 0.011 0.000 2.020 226 K HA -0.239 4.102 4.320 0.035 0.000 0.212 226 K C 2.490 179.145 176.600 0.091 0.000 1.050 226 K CA 2.222 58.529 56.287 0.034 0.000 0.929 226 K CB -0.144 32.353 32.500 -0.005 0.000 0.714 226 K HN 0.188 nan 8.250 nan 0.000 0.443 227 S N -0.209 115.527 115.700 0.059 0.000 2.348 227 S HA -0.124 4.367 4.470 0.035 0.000 0.221 227 S C 1.939 176.560 174.600 0.036 0.000 1.033 227 S CA 1.546 59.769 58.200 0.038 0.000 1.010 227 S CB -0.333 62.872 63.200 0.009 0.000 0.891 227 S HN 0.237 nan 8.310 nan 0.000 0.442 228 V N 1.060 121.011 119.914 0.062 0.000 2.255 228 V HA -0.158 3.983 4.120 0.035 0.000 0.247 228 V C 2.186 178.231 176.094 -0.081 0.000 1.051 228 V CA 2.188 64.465 62.300 -0.038 0.000 1.018 228 V CB -1.063 30.742 31.823 -0.029 0.000 0.641 228 V HN 0.498 nan 8.190 nan 0.000 0.445 229 F N 1.135 121.111 119.950 0.043 0.000 2.259 229 F HA -0.070 4.466 4.527 0.015 0.000 0.298 229 F C 2.426 178.409 175.800 0.305 0.000 1.088 229 F CA 1.264 59.408 58.000 0.240 0.000 1.358 229 F CB -0.634 38.497 39.000 0.218 0.000 1.040 229 F HN 0.363 nan 8.300 nan 0.000 0.505 230 E N 0.357 120.736 120.200 0.298 0.000 2.515 230 E HA -0.054 4.317 4.350 0.035 0.000 0.201 230 E C 1.779 178.444 176.600 0.108 0.000 1.071 230 E CA 0.689 57.239 56.400 0.250 0.000 0.880 230 E CB -0.371 29.409 29.700 0.134 0.000 0.828 230 E HN 0.328 nan 8.360 nan 0.000 0.540 231 A N 0.441 123.217 122.820 -0.073 0.000 2.167 231 A HA 0.085 4.426 4.320 0.035 0.000 0.214 231 A C 1.113 178.416 177.584 -0.467 0.000 1.151 231 A CA 0.245 52.087 52.037 -0.326 0.000 0.735 231 A CB -0.368 18.314 19.000 -0.529 0.000 0.802 231 A HN 0.300 nan 8.150 nan 0.000 0.467 232 F N -0.881 119.063 119.950 -0.010 0.000 2.721 232 F HA 0.449 4.994 4.527 0.029 0.000 0.301 232 F C 1.253 176.954 175.800 -0.165 0.000 1.096 232 F CA 0.464 58.388 58.000 -0.128 0.000 1.308 232 F CB 0.539 39.396 39.000 -0.238 0.000 1.086 232 F HN 0.302 nan 8.300 nan 0.000 0.587 233 G N 0.065 108.940 108.800 0.124 0.000 2.328 233 G HA2 0.170 4.151 3.960 0.035 0.000 0.299 233 G HA3 0.170 4.151 3.960 0.035 0.000 0.299 233 G C -1.660 173.431 174.900 0.320 0.000 1.435 233 G CA -1.317 43.870 45.100 0.145 0.000 0.865 233 G HN -0.050 nan 8.290 nan 0.000 0.601 234 K N 0.335 120.876 120.400 0.236 0.000 2.416 234 K HA 0.423 4.765 4.320 0.035 0.000 0.283 234 K C 0.074 176.833 176.600 0.266 0.000 1.037 234 K CA -0.146 56.260 56.287 0.198 0.000 0.995 234 K CB 0.161 32.736 32.500 0.126 0.000 0.938 234 K HN 0.340 nan 8.250 nan 0.000 0.475 235 I N 5.506 126.168 120.570 0.154 0.000 2.353 235 I HA 0.084 4.275 4.170 0.035 0.000 0.293 235 I C 0.925 177.046 176.117 0.008 0.000 0.992 235 I CA -0.441 60.862 61.300 0.004 0.000 1.268 235 I CB 1.682 39.612 38.000 -0.116 0.000 1.387 235 I HN 0.749 nan 8.210 nan 0.000 0.478 236 K N 2.747 123.146 120.400 -0.001 0.000 2.211 236 K HA 0.054 4.395 4.320 0.035 0.000 0.201 236 K C 0.359 176.956 176.600 -0.005 0.000 1.052 236 K CA 0.571 56.870 56.287 0.020 0.000 0.973 236 K CB 0.271 32.801 32.500 0.049 0.000 0.766 236 K HN 0.709 nan 8.250 nan 0.000 0.466 237 S N -0.694 114.982 115.700 -0.040 0.000 2.543 237 S HA 0.651 5.142 4.470 0.035 0.000 0.274 237 S C -1.909 172.643 174.600 -0.079 0.000 1.149 237 S CA -0.838 57.337 58.200 -0.041 0.000 0.866 237 S CB 2.044 65.234 63.200 -0.016 0.000 1.111 237 S HN 0.064 nan 8.310 nan 0.000 0.457 238 A N 2.211 124.988 122.820 -0.071 0.000 2.476 238 A HA 0.773 5.114 4.320 0.035 0.000 0.280 238 A C -0.569 176.973 177.584 -0.070 0.000 1.081 238 A CA -0.541 51.436 52.037 -0.101 0.000 0.753 238 A CB 1.435 20.355 19.000 -0.133 0.000 1.248 238 A HN 0.922 nan 8.150 nan 0.000 0.424 239 T N 3.193 117.721 114.554 -0.043 0.000 2.991 239 T HA 0.468 4.839 4.350 0.035 0.000 0.303 239 T C -0.530 174.152 174.700 -0.029 0.000 1.015 239 T CA -0.366 61.716 62.100 -0.030 0.000 1.007 239 T CB 0.884 69.756 68.868 0.007 0.000 1.034 239 T HN 0.527 nan 8.240 nan 0.000 0.446 240 L N 2.560 123.735 121.223 -0.080 0.000 2.349 240 L HA 0.650 5.011 4.340 0.035 0.000 0.275 240 L C 1.007 177.835 176.870 -0.069 0.000 1.115 240 L CA -0.897 53.882 54.840 -0.102 0.000 0.820 240 L CB 0.756 42.708 42.059 -0.179 0.000 1.135 240 L HN 0.718 nan 8.230 nan 0.000 0.445 241 A N 4.579 127.310 122.820 -0.149 0.000 2.386 241 A HA 0.609 4.950 4.320 0.035 0.000 0.248 241 A C -0.016 177.481 177.584 -0.144 0.000 1.082 241 A CA -0.062 51.886 52.037 -0.149 0.000 0.789 241 A CB 0.388 19.204 19.000 -0.306 0.000 1.025 241 A HN 0.854 nan 8.150 nan 0.000 0.490 242 R N -0.130 120.333 120.500 -0.062 0.000 2.739 242 R HA 0.315 4.676 4.340 0.035 0.000 0.271 242 R C -1.617 174.674 176.300 -0.015 0.000 1.010 242 R CA -0.875 55.204 56.100 -0.035 0.000 0.897 242 R CB 1.566 31.868 30.300 0.002 0.000 1.236 242 R HN 0.834 nan 8.270 nan 0.000 0.466 243 D N 2.315 122.706 120.400 -0.015 0.000 2.425 243 D HA 0.051 4.713 4.640 0.035 0.000 0.247 243 D C -1.227 175.078 176.300 0.008 0.000 1.147 243 D CA -1.412 52.588 54.000 0.001 0.000 0.879 243 D CB 1.151 41.948 40.800 -0.005 0.000 1.179 243 D HN 0.127 nan 8.370 nan 0.000 0.456 244 P HA -0.162 nan 4.420 nan 0.000 0.215 244 P C 1.152 178.458 177.300 0.010 0.000 1.157 244 P CA 1.202 64.311 63.100 0.014 0.000 0.863 244 P CB 0.079 31.790 31.700 0.018 0.000 0.787 245 T N 0.578 115.138 114.554 0.010 0.000 2.555 245 T HA -0.156 4.215 4.350 0.035 0.000 0.264 245 T C 2.056 176.759 174.700 0.006 0.000 1.083 245 T CA 3.151 65.256 62.100 0.007 0.000 1.179 245 T CB -1.368 67.503 68.868 0.007 0.000 0.863 245 T HN 0.391 nan 8.240 nan 0.000 0.412 246 T N -1.294 113.262 114.554 0.004 0.000 2.896 246 T HA 0.300 4.671 4.350 0.035 0.000 0.263 246 T C 1.981 176.684 174.700 0.005 0.000 1.050 246 T CA 1.376 63.477 62.100 0.003 0.000 1.140 246 T CB -0.505 68.363 68.868 -0.001 0.000 0.877 246 T HN 0.713 nan 8.240 nan 0.000 0.457 247 G N 2.194 110.997 108.800 0.005 0.000 2.195 247 G HA2 -0.271 3.711 3.960 0.035 0.000 0.246 247 G HA3 -0.271 3.711 3.960 0.035 0.000 0.246 247 G C 0.080 174.990 174.900 0.017 0.000 0.984 247 G CA 0.167 45.272 45.100 0.009 0.000 0.633 247 G HN 1.016 nan 8.290 nan 0.000 0.525 248 K N 0.950 121.355 120.400 0.010 0.000 2.412 248 K HA 0.435 4.776 4.320 0.035 0.000 0.281 248 K C 0.562 177.161 176.600 -0.001 0.000 1.027 248 K CA -0.084 56.212 56.287 0.015 0.000 0.989 248 K CB 0.264 32.755 32.500 -0.015 0.000 0.935 248 K HN 0.756 nan 8.250 nan 0.000 0.475 249 H N 0.773 119.804 119.070 -0.065 0.000 2.815 249 H HA 0.072 4.641 4.556 0.021 0.000 0.350 249 H C -0.427 174.819 175.328 -0.137 0.000 1.080 249 H CA -0.369 55.609 56.048 -0.117 0.000 1.433 249 H CB 0.940 30.629 29.762 -0.123 0.000 1.432 249 H HN 0.616 nan 8.280 nan 0.000 0.592 250 K N 3.105 123.307 120.400 -0.329 0.000 2.708 250 K HA 0.137 4.478 4.320 0.035 0.000 0.219 250 K C 0.942 177.360 176.600 -0.304 0.000 1.068 250 K CA 0.302 56.389 56.287 -0.333 0.000 1.212 250 K CB 0.268 32.623 32.500 -0.242 0.000 0.978 250 K HN 1.061 nan 8.250 nan 0.000 0.475 251 G N 1.408 109.976 108.800 -0.386 0.000 2.184 251 G HA2 -0.326 3.655 3.960 0.035 0.000 0.264 251 G HA3 -0.326 3.655 3.960 0.035 0.000 0.264 251 G C -0.113 174.825 174.900 0.064 0.000 0.975 251 G CA 1.052 46.092 45.100 -0.100 0.000 0.642 251 G HN 0.520 nan 8.290 nan 0.000 0.536 252 Y N -2.470 117.846 120.300 0.027 0.000 2.715 252 Y HA 0.821 5.383 4.550 0.021 0.000 0.331 252 Y C 0.416 176.243 175.900 -0.122 0.000 1.197 252 Y CA -0.929 57.099 58.100 -0.120 0.000 1.079 252 Y CB 0.964 39.384 38.460 -0.066 0.000 1.298 252 Y HN 1.219 nan 8.280 nan 0.000 0.477 253 G N -0.240 108.561 108.800 0.002 0.000 2.320 253 G HA2 0.471 4.453 3.960 0.035 0.000 0.296 253 G HA3 0.471 4.453 3.960 0.035 0.000 0.296 253 G C -2.586 172.084 174.900 -0.384 0.000 1.306 253 G CA -1.140 43.892 45.100 -0.113 0.000 0.836 253 G HN 0.531 nan 8.290 nan 0.000 0.517 254 F N -0.295 119.709 119.950 0.090 0.000 2.532 254 F HA 0.795 5.352 4.527 0.051 0.000 0.321 254 F C 0.398 176.153 175.800 -0.074 0.000 1.089 254 F CA -0.745 57.283 58.000 0.046 0.000 0.926 254 F CB 2.314 41.352 39.000 0.064 0.000 1.168 254 F HN 0.275 nan 8.300 nan 0.000 0.459 255 I N 1.507 122.120 120.570 0.071 0.000 2.608 255 I HA 0.422 4.613 4.170 0.035 0.000 0.295 255 I C -1.126 174.939 176.117 -0.086 0.000 1.049 255 I CA -0.819 60.412 61.300 -0.114 0.000 1.063 255 I CB 2.426 40.244 38.000 -0.304 0.000 1.248 255 I HN 0.514 nan 8.210 nan 0.000 0.424 256 E N 4.677 124.787 120.200 -0.149 0.000 2.191 256 E HA 0.440 4.811 4.350 0.035 0.000 0.263 256 E C -1.842 174.679 176.600 -0.132 0.000 0.881 256 E CA -0.351 56.019 56.400 -0.050 0.000 0.757 256 E CB 1.113 30.829 29.700 0.028 0.000 1.147 256 E HN 0.333 nan 8.360 nan 0.000 0.414 257 Y N 1.837 122.209 120.300 0.119 0.000 2.432 257 Y HA 0.227 4.796 4.550 0.032 0.000 0.322 257 Y C 1.534 177.491 175.900 0.093 0.000 1.246 257 Y CA -0.374 57.791 58.100 0.109 0.000 1.268 257 Y CB 1.367 39.897 38.460 0.117 0.000 1.276 257 Y HN 0.674 nan 8.280 nan 0.000 0.499 258 E N 0.717 121.080 120.200 0.272 0.000 2.112 258 E HA -0.037 4.334 4.350 0.035 0.000 0.190 258 E C -0.479 176.206 176.600 0.142 0.000 0.979 258 E CA 0.754 57.251 56.400 0.163 0.000 0.814 258 E CB 0.291 30.067 29.700 0.126 0.000 0.762 258 E HN 0.481 nan 8.360 nan 0.000 0.460 259 K N -0.635 119.859 120.400 0.157 0.000 2.207 259 K HA 0.428 4.769 4.320 0.035 0.000 0.255 259 K C 0.294 176.941 176.600 0.079 0.000 0.941 259 K CA 0.007 56.348 56.287 0.091 0.000 0.825 259 K CB 1.868 34.401 32.500 0.056 0.000 1.119 259 K HN -0.075 nan 8.250 nan 0.000 0.430 260 A N 1.720 124.574 122.820 0.056 0.000 1.940 260 A HA -0.234 4.107 4.320 0.035 0.000 0.219 260 A C 2.181 179.768 177.584 0.005 0.000 1.176 260 A CA 1.647 53.711 52.037 0.045 0.000 0.631 260 A CB -0.357 18.663 19.000 0.033 0.000 0.814 260 A HN 0.785 nan 8.150 nan 0.000 0.446 261 Q N 0.399 120.192 119.800 -0.011 0.000 2.079 261 Q HA -0.102 4.260 4.340 0.035 0.000 0.200 261 Q C 2.243 178.186 176.000 -0.095 0.000 0.974 261 Q CA 2.120 57.903 55.803 -0.035 0.000 0.840 261 Q CB -0.423 28.304 28.738 -0.019 0.000 0.898 261 Q HN 0.632 nan 8.270 nan 0.000 0.430 262 S N 0.143 115.758 115.700 -0.141 0.000 2.353 262 S HA -0.222 4.270 4.470 0.035 0.000 0.222 262 S C 2.026 176.260 174.600 -0.611 0.000 1.035 262 S CA 1.552 59.533 58.200 -0.365 0.000 1.025 262 S CB -0.825 62.123 63.200 -0.421 0.000 0.902 262 S HN 0.645 nan 8.310 nan 0.000 0.440 263 S N 1.893 117.361 115.700 -0.386 0.000 2.370 263 S HA -0.241 4.250 4.470 0.035 0.000 0.226 263 S C 1.950 176.500 174.600 -0.083 0.000 1.033 263 S CA 1.263 59.415 58.200 -0.079 0.000 1.011 263 S CB -0.627 62.705 63.200 0.220 0.000 0.852 263 S HN 0.502 nan 8.310 nan 0.000 0.457 264 Q N 0.939 120.690 119.800 -0.082 0.000 2.050 264 Q HA -0.174 4.187 4.340 0.035 0.000 0.202 264 Q C 1.543 177.457 176.000 -0.142 0.000 0.980 264 Q CA 1.724 57.486 55.803 -0.069 0.000 0.840 264 Q CB -0.221 28.492 28.738 -0.041 0.000 0.898 264 Q HN 0.512 nan 8.270 nan 0.000 0.424 265 D N -0.036 120.246 120.400 -0.197 0.000 2.123 265 D HA -0.157 4.504 4.640 0.035 0.000 0.196 265 D C 1.630 177.532 176.300 -0.664 0.000 0.992 265 D CA 1.313 55.153 54.000 -0.266 0.000 0.833 265 D CB -0.248 40.484 40.800 -0.113 0.000 0.954 265 D HN 0.344 nan 8.370 nan 0.000 0.455 266 A N 0.485 122.825 122.820 -0.801 0.000 1.877 266 A HA -0.145 4.196 4.320 0.035 0.000 0.216 266 A C 2.547 179.860 177.584 -0.452 0.000 1.186 266 A CA 1.321 52.752 52.037 -1.008 0.000 0.620 266 A CB -0.842 18.010 19.000 -0.247 0.000 0.822 266 A HN 0.146 nan 8.150 nan 0.000 0.443 267 V N -0.471 119.338 119.914 -0.175 0.000 2.295 267 V HA -0.222 3.919 4.120 0.035 0.000 0.246 267 V C 2.839 178.886 176.094 -0.078 0.000 1.049 267 V CA 2.392 64.665 62.300 -0.044 0.000 1.024 267 V CB -0.701 31.128 31.823 0.011 0.000 0.648 267 V HN 0.665 nan 8.190 nan 0.000 0.447 268 S N -0.970 114.656 115.700 -0.122 0.000 2.383 268 S HA -0.196 4.296 4.470 0.035 0.000 0.229 268 S C 2.163 176.717 174.600 -0.077 0.000 1.030 268 S CA 2.210 60.362 58.200 -0.081 0.000 1.002 268 S CB -0.160 62.993 63.200 -0.079 0.000 0.829 268 S HN 0.608 nan 8.310 nan 0.000 0.467 269 S N 0.322 115.900 115.700 -0.203 0.000 2.427 269 S HA 0.239 4.730 4.470 0.035 0.000 0.224 269 S C 1.641 176.254 174.600 0.022 0.000 1.047 269 S CA 0.553 58.698 58.200 -0.091 0.000 0.953 269 S CB -0.075 63.039 63.200 -0.143 0.000 0.824 269 S HN 0.427 nan 8.310 nan 0.000 0.502 270 M N 1.652 121.180 119.600 -0.121 0.000 2.556 270 M HA 0.228 4.730 4.480 0.035 0.000 0.245 270 M C 0.412 176.822 176.300 0.183 0.000 1.128 270 M CA 0.126 55.430 55.300 0.006 0.000 1.069 270 M CB -1.643 30.823 32.600 -0.225 0.000 1.469 270 M HN 0.130 nan 8.290 nan 0.000 0.494 271 N N 1.450 120.232 118.700 0.136 0.000 2.497 271 N HA 0.146 4.907 4.740 0.035 0.000 0.268 271 N C 0.573 176.198 175.510 0.192 0.000 1.171 271 N CA 0.260 53.405 53.050 0.157 0.000 0.948 271 N CB 0.436 38.991 38.487 0.113 0.000 1.069 271 N HN 0.325 nan 8.380 nan 0.000 0.460 272 L N 0.564 121.916 121.223 0.215 0.000 4.696 272 L HA -0.275 4.086 4.340 0.035 0.000 0.425 272 L C -0.274 176.782 176.870 0.310 0.000 1.115 272 L CA 0.136 55.128 54.840 0.254 0.000 0.996 272 L CB -1.886 40.271 42.059 0.164 0.000 2.077 272 L HN 0.550 nan 8.230 nan 0.000 0.792 273 F N 2.353 122.382 119.950 0.132 0.000 2.541 273 F HA 0.149 4.679 4.527 0.005 0.000 0.378 273 F C 1.132 176.931 175.800 -0.002 0.000 1.068 273 F CA -0.100 57.942 58.000 0.069 0.000 1.199 273 F CB 0.410 39.435 39.000 0.043 0.000 1.091 273 F HN -0.038 nan 8.300 nan 0.000 0.555 274 D N 6.521 126.630 120.400 -0.484 0.000 2.342 274 D HA 0.112 4.773 4.640 0.035 0.000 0.260 274 D C -1.100 175.095 176.300 -0.175 0.000 1.278 274 D CA 0.063 53.762 54.000 -0.502 0.000 0.910 274 D CB 0.459 40.877 40.800 -0.637 0.000 1.079 274 D HN 0.403 nan 8.370 nan 0.000 0.496 275 L N 4.593 125.821 121.223 0.009 0.000 2.417 275 L HA 0.586 4.947 4.340 0.035 0.000 0.259 275 L C 0.423 177.346 176.870 0.088 0.000 1.023 275 L CA 0.494 55.419 54.840 0.142 0.000 0.901 275 L CB 0.416 42.629 42.059 0.257 0.000 1.227 275 L HN 0.610 nan 8.230 nan 0.000 0.454 276 G N 3.266 112.093 108.800 0.045 0.000 2.527 276 G HA2 -0.128 3.854 3.960 0.035 0.000 0.227 276 G HA3 -0.128 3.854 3.960 0.035 0.000 0.227 276 G C 0.462 175.370 174.900 0.014 0.000 1.291 276 G CA -0.189 44.967 45.100 0.093 0.000 0.904 276 G HN 1.214 nan 8.290 nan 0.000 0.577 277 G N 0.027 108.865 108.800 0.062 0.000 3.383 277 G HA2 0.472 4.453 3.960 0.035 0.000 0.251 277 G HA3 0.472 4.453 3.960 0.035 0.000 0.251 277 G C 0.462 175.336 174.900 -0.043 0.000 1.203 277 G CA 0.918 46.007 45.100 -0.018 0.000 0.852 277 G HN 0.682 nan 8.290 nan 0.000 0.531 278 Q N -0.191 119.570 119.800 -0.065 0.000 2.377 278 Q HA 0.437 4.798 4.340 0.035 0.000 0.271 278 Q C -1.607 174.331 176.000 -0.102 0.000 1.077 278 Q CA -0.884 54.909 55.803 -0.017 0.000 0.820 278 Q CB 2.253 30.997 28.738 0.009 0.000 1.347 278 Q HN 0.286 nan 8.270 nan 0.000 0.444 279 Y N 1.124 121.426 120.300 0.004 0.000 2.342 279 Y HA 0.306 4.835 4.550 -0.034 0.000 0.338 279 Y C 0.168 176.087 175.900 0.031 0.000 0.965 279 Y CA -0.661 57.455 58.100 0.027 0.000 1.159 279 Y CB 0.629 39.086 38.460 -0.005 0.000 1.157 279 Y HN 0.411 nan 8.280 nan 0.000 0.486 280 L N 4.857 126.209 121.223 0.214 0.000 2.499 280 L HA 0.151 4.512 4.340 0.035 0.000 0.281 280 L C 0.238 177.183 176.870 0.125 0.000 1.234 280 L CA 0.065 54.999 54.840 0.156 0.000 0.839 280 L CB 0.240 42.435 42.059 0.227 0.000 1.104 280 L HN 0.481 nan 8.230 nan 0.000 0.500 281 R N 2.683 123.203 120.500 0.032 0.000 2.388 281 R HA 0.522 4.883 4.340 0.035 0.000 0.314 281 R C -1.183 175.126 176.300 0.015 0.000 0.959 281 R CA -0.563 55.569 56.100 0.053 0.000 0.851 281 R CB 1.321 31.633 30.300 0.020 0.000 1.168 281 R HN 0.291 nan 8.270 nan 0.000 0.472 282 V N 1.082 121.046 119.914 0.083 0.000 2.628 282 V HA 0.897 5.038 4.120 0.035 0.000 0.306 282 V C 0.480 176.641 176.094 0.112 0.000 1.045 282 V CA -0.781 61.563 62.300 0.072 0.000 0.905 282 V CB 2.185 34.092 31.823 0.139 0.000 0.997 282 V HN 0.905 nan 8.190 nan 0.000 0.436 283 G N 2.307 111.189 108.800 0.137 0.000 2.646 283 G HA2 0.501 4.482 3.960 0.035 0.000 0.291 283 G HA3 0.501 4.482 3.960 0.035 0.000 0.291 283 G C -1.513 173.494 174.900 0.178 0.000 1.445 283 G CA -0.951 44.240 45.100 0.153 0.000 0.814 283 G HN 0.544 nan 8.290 nan 0.000 0.495 284 K N 0.296 120.783 120.400 0.144 0.000 2.326 284 K HA 0.531 4.872 4.320 0.035 0.000 0.275 284 K C 0.726 177.429 176.600 0.171 0.000 1.018 284 K CA -0.040 56.339 56.287 0.152 0.000 0.962 284 K CB 1.443 34.009 32.500 0.111 0.000 0.953 284 K HN 0.680 nan 8.250 nan 0.000 0.475 285 A N 1.424 124.361 122.820 0.196 0.000 2.466 285 A HA 0.086 4.427 4.320 0.035 0.000 0.238 285 A C 0.900 178.543 177.584 0.098 0.000 1.074 285 A CA -0.229 51.915 52.037 0.180 0.000 0.774 285 A CB 0.134 19.222 19.000 0.146 0.000 1.015 285 A HN 0.679 nan 8.150 nan 0.000 0.498 286 V N -0.679 119.268 119.914 0.055 0.000 3.477 286 V HA 0.400 4.541 4.120 0.035 0.000 0.297 286 V C 0.419 176.513 176.094 0.000 0.000 1.433 286 V CA 0.879 63.195 62.300 0.026 0.000 1.052 286 V CB -1.039 30.790 31.823 0.010 0.000 0.895 286 V HN 1.335 nan 8.190 nan 0.000 0.438 287 T N -1.759 112.778 114.554 -0.029 0.000 2.843 287 T HA 0.681 5.053 4.350 0.035 0.000 0.302 287 T C -3.406 171.227 174.700 -0.111 0.000 1.232 287 T CA -1.666 60.396 62.100 -0.064 0.000 1.009 287 T CB 2.620 71.428 68.868 -0.101 0.000 1.254 287 T HN 0.146 nan 8.240 nan 0.000 0.504 288 P HA 0.370 nan 4.420 nan 0.000 0.282 288 P C -1.972 175.061 177.300 -0.444 0.000 1.259 288 P CA -1.597 61.352 63.100 -0.252 0.000 0.826 288 P CB 0.930 32.597 31.700 -0.055 0.000 1.064 289 P HA -0.188 nan 4.420 nan 0.000 0.212 289 P C 0.793 177.867 177.300 -0.377 0.000 1.128 289 P CA 1.976 64.719 63.100 -0.595 0.000 0.961 289 P CB 0.021 31.310 31.700 -0.684 0.000 0.782 290 M N 0.115 119.541 119.600 -0.291 0.000 2.158 290 M HA 0.250 4.751 4.480 0.035 0.000 0.326 290 M C -2.184 174.044 176.300 -0.119 0.000 1.014 290 M CA -1.961 53.239 55.300 -0.168 0.000 0.961 290 M CB 1.806 34.337 32.600 -0.114 0.000 1.327 290 M HN -0.134 nan 8.290 nan 0.000 0.393 291 P HA 0.088 nan 4.420 nan 0.000 0.235 291 P C -0.421 176.856 177.300 -0.038 0.000 1.720 291 P CA 0.218 63.277 63.100 -0.069 0.000 1.003 291 P CB -0.505 31.148 31.700 -0.079 0.000 1.968 292 L N -4.340 116.867 121.223 -0.025 0.000 1.645 292 L HA 0.081 4.443 4.340 0.035 0.000 0.507 292 L C 0.876 177.741 176.870 -0.008 0.000 0.798 292 L CA 0.169 55.001 54.840 -0.013 0.000 1.713 292 L CB -2.037 40.012 42.059 -0.016 0.000 1.391 292 L HN -0.049 nan 8.230 nan 0.000 0.335 293 L N 0.183 121.403 121.223 -0.006 0.000 1.861 293 L HA 0.526 4.887 4.340 0.035 0.000 0.236 293 L C 2.302 179.175 176.870 0.004 0.000 1.072 293 L CA 2.766 57.605 54.840 -0.001 0.000 1.324 293 L CB -1.569 nan 42.059 nan 0.000 1.126 293 L HN 0.806 nan 8.230 nan 0.000 0.635 294 T N -4.521 110.039 114.554 0.009 0.000 3.115 294 T HA 0.288 4.659 4.350 0.035 0.000 0.256 294 T C -0.112 174.595 174.700 0.012 0.000 0.970 294 T CA 0.539 62.644 62.100 0.009 0.000 1.010 294 T CB -1.811 67.062 68.868 0.008 0.000 1.151 294 T HN 0.895 nan 8.240 nan 0.000 0.479 295 P HA 0.000 nan 4.420 nan 0.000 0.216 295 P CA 0.000 63.112 63.100 0.020 0.000 0.800 295 P CB 0.000 31.719 31.700 0.031 0.000 0.726