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 3f0y_1_F DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTEANCQM MDSSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNNFNMLTT YRNINFTAEL FFDSAGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE AITNAKSFMP STTAYPFNNN SREKENYIYG TCHYTASDHT AFPIDISVML DATA SEQUENCE NQRAIRADTS YCIRITWSWN TGDAPEGQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.239 176.300 -0.102 0.000 2.045 128 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 128 D CB 0.000 40.757 40.800 -0.072 0.000 0.688 129 D N 2.059 122.403 120.400 -0.095 0.000 2.265 129 D HA -0.118 4.522 4.640 0.000 0.000 0.208 129 D C 1.271 177.484 176.300 -0.144 0.000 0.977 129 D CA 1.050 54.984 54.000 -0.109 0.000 0.871 129 D CB 0.320 41.063 40.800 -0.095 0.000 0.925 129 D HN 0.296 nan 8.370 nan 0.000 0.485 130 N N 0.304 118.914 118.700 -0.150 0.000 2.289 130 N HA -0.128 4.612 4.740 0.000 0.000 0.184 130 N C 1.943 177.288 175.510 -0.276 0.000 1.016 130 N CA 0.982 53.923 53.050 -0.182 0.000 0.872 130 N CB -0.337 38.080 38.487 -0.117 0.000 0.973 130 N HN 0.593 nan 8.380 nan 0.000 0.433 131 I N -2.288 118.054 120.570 -0.381 0.000 3.428 131 I HA 0.070 4.240 4.170 0.000 0.000 0.286 131 I C 0.748 176.705 176.117 -0.267 0.000 1.287 131 I CA 0.773 61.601 61.300 -0.787 0.000 1.396 131 I CB -0.116 37.520 38.000 -0.607 0.000 1.062 131 I HN -0.175 nan 8.210 nan 0.000 0.471 132 N N 1.410 120.044 118.700 -0.109 0.000 2.461 132 N HA 0.050 4.790 4.740 0.000 0.000 0.188 132 N C -0.073 175.558 175.510 0.201 0.000 1.134 132 N CA 0.467 53.532 53.050 0.026 0.000 0.878 132 N CB 0.224 38.668 38.487 -0.073 0.000 0.972 132 N HN 0.372 nan 8.380 nan 0.000 0.456 133 T N 1.061 115.667 114.554 0.088 0.000 2.797 133 T HA 0.432 4.782 4.350 0.000 0.000 0.279 133 T C -0.732 173.894 174.700 -0.123 0.000 0.991 133 T CA -0.475 61.593 62.100 -0.053 0.000 0.979 133 T CB 2.049 70.678 68.868 -0.399 0.000 0.943 133 T HN -0.137 nan 8.240 nan 0.000 0.444 134 L N 6.098 127.081 121.223 -0.399 0.000 2.343 134 L HA 0.824 5.164 4.340 0.000 0.000 0.278 134 L C -1.451 175.389 176.870 -0.049 0.000 0.996 134 L CA -0.253 54.293 54.840 -0.491 0.000 0.831 134 L CB 0.753 42.044 42.059 -1.280 0.000 1.232 134 L HN 0.789 nan 8.230 nan 0.000 0.413 135 W N 2.741 123.957 121.300 -0.140 0.000 2.961 135 W HA 0.490 5.150 4.660 0.000 0.000 0.368 135 W C -0.022 176.478 176.519 -0.032 0.000 1.213 135 W CA -0.424 56.891 57.345 -0.050 0.000 1.173 135 W CB 0.325 29.779 29.460 -0.009 0.000 1.487 135 W HN 0.470 nan 8.180 nan 0.000 0.585 136 T N -0.591 113.908 114.554 -0.092 0.000 3.081 136 T HA 0.450 4.800 4.350 0.000 0.000 0.250 136 T C 0.983 175.339 174.700 -0.572 0.000 1.100 136 T CA 0.831 62.776 62.100 -0.259 0.000 1.038 136 T CB -0.659 68.098 68.868 -0.184 0.000 0.962 136 T HN 1.953 nan 8.240 nan 0.000 0.516 137 G N 0.741 108.719 108.800 -1.369 0.000 2.781 137 G HA2 -0.053 3.907 3.960 0.000 0.000 0.683 137 G HA3 -0.053 3.907 3.960 0.000 0.000 0.683 137 G C -0.687 173.622 174.900 -0.984 0.000 1.390 137 G CA -0.641 43.590 45.100 -1.448 0.000 0.850 137 G HN 0.644 nan 8.290 nan 0.000 0.557 138 V N 1.268 120.758 119.914 -0.707 0.000 2.465 138 V HA 0.487 4.607 4.120 0.000 0.000 0.279 138 V C 1.039 177.026 176.094 -0.178 0.000 1.045 138 V CA 0.539 62.648 62.300 -0.319 0.000 0.938 138 V CB 1.322 33.066 31.823 -0.131 0.000 0.986 138 V HN 1.677 nan 8.190 nan 0.000 0.467 139 N N 3.853 122.492 118.700 -0.103 0.000 2.666 139 N HA -0.138 4.602 4.740 0.000 0.000 0.274 139 N C -2.482 172.973 175.510 -0.091 0.000 1.043 139 N CA 0.015 53.027 53.050 -0.064 0.000 0.782 139 N CB -0.587 37.896 38.487 -0.007 0.000 0.912 139 N HN 0.501 nan 8.380 nan 0.000 0.556 140 P HA 0.017 nan 4.420 nan 0.000 0.265 140 P C 0.911 178.164 177.300 -0.078 0.000 1.187 140 P CA -0.073 62.960 63.100 -0.113 0.000 0.766 140 P CB 0.538 32.160 31.700 -0.130 0.000 0.820 141 T N 0.288 114.804 114.554 -0.063 0.000 2.746 141 T HA -0.078 4.272 4.350 0.000 0.000 0.267 141 T C 0.687 175.358 174.700 -0.049 0.000 1.039 141 T CA 1.393 63.466 62.100 -0.046 0.000 1.142 141 T CB -0.149 68.697 68.868 -0.036 0.000 0.866 141 T HN 0.455 nan 8.240 nan 0.000 0.444 142 E N 0.503 120.669 120.200 -0.057 0.000 2.222 142 E HA 0.629 4.979 4.350 0.000 0.000 0.267 142 E C -0.407 176.146 176.600 -0.079 0.000 0.963 142 E CA -0.726 55.639 56.400 -0.060 0.000 0.837 142 E CB 1.282 30.951 29.700 -0.052 0.000 1.183 142 E HN 0.262 nan 8.360 nan 0.000 0.403 143 A N 2.255 125.023 122.820 -0.086 0.000 2.546 143 A HA 0.001 4.321 4.320 0.000 0.000 0.243 143 A C 0.751 178.269 177.584 -0.109 0.000 1.063 143 A CA -0.040 51.928 52.037 -0.115 0.000 0.757 143 A CB -0.336 18.588 19.000 -0.126 0.000 0.991 143 A HN 0.615 nan 8.150 nan 0.000 0.503 144 N N 0.704 119.329 118.700 -0.124 0.000 2.184 144 N HA 0.110 4.850 4.740 0.000 0.000 0.206 144 N C -0.395 175.051 175.510 -0.106 0.000 1.151 144 N CA 0.149 53.135 53.050 -0.106 0.000 0.878 144 N CB 0.073 38.496 38.487 -0.107 0.000 1.014 144 N HN 0.498 nan 8.380 nan 0.000 0.512 145 C N 0.563 119.782 119.300 -0.136 0.000 2.686 145 C HA 0.471 4.931 4.460 0.000 0.000 0.318 145 C C -1.196 173.698 174.990 -0.160 0.000 1.160 145 C CA -0.639 58.297 59.018 -0.137 0.000 1.396 145 C CB 0.994 28.637 27.740 -0.161 0.000 1.924 145 C HN 0.469 nan 8.230 nan 0.000 0.471 146 Q N 4.759 124.492 119.800 -0.111 0.000 2.509 146 Q HA 0.314 4.654 4.340 0.000 0.000 0.236 146 Q C 0.377 176.328 176.000 -0.081 0.000 1.073 146 Q CA -0.370 55.372 55.803 -0.102 0.000 0.867 146 Q CB 1.064 29.768 28.738 -0.056 0.000 1.181 146 Q HN 0.909 nan 8.270 nan 0.000 0.526 147 M N 3.131 122.644 119.600 -0.145 0.000 2.191 147 M HA 0.165 4.645 4.480 0.000 0.000 0.262 147 M C 0.105 176.427 176.300 0.036 0.000 1.083 147 M CA 1.423 56.681 55.300 -0.070 0.000 1.154 147 M CB 0.449 32.897 32.600 -0.252 0.000 1.344 147 M HN 0.569 nan 8.290 nan 0.000 0.431 148 M N 1.228 120.838 119.600 0.016 0.000 2.233 148 M HA 0.050 4.530 4.480 0.000 0.000 0.350 148 M C 0.596 176.920 176.300 0.039 0.000 1.176 148 M CA -0.363 54.976 55.300 0.065 0.000 1.150 148 M CB 0.505 33.144 32.600 0.065 0.000 1.530 148 M HN 0.101 nan 8.290 nan 0.000 0.459 149 D N 0.671 121.099 120.400 0.046 0.000 2.149 149 D HA -0.126 4.514 4.640 0.000 0.000 0.198 149 D C 1.971 178.278 176.300 0.011 0.000 0.990 149 D CA 1.808 55.825 54.000 0.029 0.000 0.839 149 D CB -0.086 40.730 40.800 0.026 0.000 0.948 149 D HN 0.721 nan 8.370 nan 0.000 0.460 150 S N -0.569 115.133 115.700 0.004 0.000 2.489 150 S HA 0.016 4.486 4.470 0.000 0.000 0.228 150 S C 1.164 175.761 174.600 -0.004 0.000 0.995 150 S CA -0.140 58.057 58.200 -0.005 0.000 0.934 150 S CB 0.035 63.226 63.200 -0.015 0.000 0.771 150 S HN -0.105 nan 8.310 nan 0.000 0.522 151 S N 1.841 117.539 115.700 -0.003 0.000 2.576 151 S HA 0.237 4.707 4.470 0.000 0.000 0.276 151 S C 0.502 175.094 174.600 -0.014 0.000 1.339 151 S CA -0.411 57.782 58.200 -0.012 0.000 1.039 151 S CB 0.903 64.088 63.200 -0.025 0.000 0.902 151 S HN 0.532 nan 8.310 nan 0.000 0.516 152 E N 0.571 120.761 120.200 -0.017 0.000 2.660 152 E HA 0.176 4.526 4.350 0.000 0.000 0.216 152 E C -0.307 176.280 176.600 -0.022 0.000 0.986 152 E CA -0.191 56.200 56.400 -0.016 0.000 1.037 152 E CB 0.623 30.315 29.700 -0.013 0.000 1.041 152 E HN 0.618 nan 8.360 nan 0.000 0.480 153 S N -0.513 115.169 115.700 -0.031 0.000 2.643 153 S HA 0.331 4.801 4.470 0.000 0.000 0.270 153 S C -0.776 173.789 174.600 -0.058 0.000 1.166 153 S CA -1.192 56.984 58.200 -0.039 0.000 0.815 153 S CB 0.860 64.039 63.200 -0.035 0.000 1.139 153 S HN -0.104 nan 8.310 nan 0.000 0.472 154 N N 2.217 120.875 118.700 -0.069 0.000 2.412 154 N HA 0.196 4.937 4.740 0.000 0.000 0.258 154 N C 0.034 175.470 175.510 -0.123 0.000 1.236 154 N CA 0.491 53.480 53.050 -0.101 0.000 0.882 154 N CB 0.341 38.769 38.487 -0.098 0.000 1.066 154 N HN 0.808 nan 8.380 nan 0.000 0.465 155 D N -1.247 119.039 120.400 -0.189 0.000 2.500 155 D HA 0.117 4.757 4.640 0.000 0.000 0.217 155 D C 0.296 176.367 176.300 -0.382 0.000 1.159 155 D CA -0.298 53.569 54.000 -0.223 0.000 0.828 155 D CB -0.460 40.227 40.800 -0.189 0.000 1.039 155 D HN 0.494 nan 8.370 nan 0.000 0.512 156 C N -1.088 117.959 119.300 -0.422 0.000 3.306 156 C HA 0.709 5.169 4.460 0.000 0.000 0.335 156 C C -1.567 173.230 174.990 -0.321 0.000 1.382 156 C CA -1.313 57.409 59.018 -0.494 0.000 1.254 156 C CB 1.336 28.477 27.740 -0.999 0.000 1.555 156 C HN -0.024 nan 8.230 nan 0.000 0.463 157 K N 1.205 121.445 120.400 -0.268 0.000 2.281 157 K HA 0.582 4.902 4.320 0.000 0.000 0.272 157 K C -0.964 175.490 176.600 -0.244 0.000 1.048 157 K CA -0.355 55.803 56.287 -0.213 0.000 0.898 157 K CB 1.480 33.882 32.500 -0.163 0.000 1.128 157 K HN 0.583 nan 8.250 nan 0.000 0.460 158 L N 5.246 126.341 121.223 -0.213 0.000 2.278 158 L HA 0.273 4.613 4.340 0.000 0.000 0.287 158 L C -0.821 175.925 176.870 -0.206 0.000 1.072 158 L CA -0.269 54.464 54.840 -0.178 0.000 0.819 158 L CB 0.416 42.428 42.059 -0.079 0.000 1.176 158 L HN 0.493 nan 8.230 nan 0.000 0.435 159 I N 6.931 127.296 120.570 -0.342 0.000 2.307 159 I HA 0.309 4.480 4.170 0.000 0.000 0.289 159 I C -0.535 175.496 176.117 -0.143 0.000 1.021 159 I CA -0.513 60.555 61.300 -0.387 0.000 1.224 159 I CB 0.984 38.441 38.000 -0.906 0.000 1.376 159 I HN 0.480 nan 8.210 nan 0.000 0.470 160 L N 6.883 128.123 121.223 0.029 0.000 2.409 160 L HA 0.618 4.959 4.340 0.000 0.000 0.272 160 L C -0.516 176.519 176.870 0.275 0.000 0.980 160 L CA 0.196 55.141 54.840 0.175 0.000 0.826 160 L CB 2.086 44.245 42.059 0.166 0.000 1.268 160 L HN 0.526 nan 8.230 nan 0.000 0.407 161 T N 6.285 121.061 114.554 0.369 0.000 2.847 161 T HA 0.572 4.922 4.350 0.000 0.000 0.291 161 T C -0.550 174.254 174.700 0.172 0.000 0.998 161 T CA -0.293 62.024 62.100 0.362 0.000 0.967 161 T CB 0.864 69.994 68.868 0.438 0.000 0.954 161 T HN 0.423 nan 8.240 nan 0.000 0.441 162 L N 3.489 124.763 121.223 0.085 0.000 2.287 162 L HA 0.700 5.040 4.340 0.000 0.000 0.287 162 L C -0.559 176.360 176.870 0.083 0.000 1.022 162 L CA -1.061 53.800 54.840 0.035 0.000 0.814 162 L CB 1.463 43.555 42.059 0.055 0.000 1.217 162 L HN 0.324 nan 8.230 nan 0.000 0.420 163 V N 3.299 123.230 119.914 0.028 0.000 2.448 163 V HA 0.282 4.402 4.120 0.000 0.000 0.295 163 V C 0.047 176.138 176.094 -0.004 0.000 1.025 163 V CA -0.995 61.327 62.300 0.036 0.000 0.859 163 V CB 1.979 33.763 31.823 -0.065 0.000 0.988 163 V HN 0.634 nan 8.190 nan 0.000 0.431 164 K N 2.983 123.376 120.400 -0.012 0.000 2.383 164 K HA 0.368 4.688 4.320 0.000 0.000 0.286 164 K C 0.084 176.617 176.600 -0.112 0.000 1.051 164 K CA 0.087 56.280 56.287 -0.157 0.000 0.974 164 K CB 0.525 32.847 32.500 -0.297 0.000 0.968 164 K HN 0.881 nan 8.250 nan 0.000 0.475 165 T N 0.506 114.999 114.554 -0.101 0.000 3.141 165 T HA 0.449 4.799 4.350 0.000 0.000 0.377 165 T C 0.691 175.353 174.700 -0.063 0.000 1.258 165 T CA -0.387 61.676 62.100 -0.062 0.000 1.263 165 T CB 1.047 69.908 68.868 -0.011 0.000 1.066 165 T HN 0.803 nan 8.240 nan 0.000 0.546 166 G N 2.979 111.736 108.800 -0.072 0.000 2.611 166 G HA2 -0.166 3.794 3.960 0.000 0.000 0.301 166 G HA3 -0.166 3.794 3.960 0.000 0.000 0.301 166 G C 1.249 176.108 174.900 -0.069 0.000 1.233 166 G CA 0.329 45.390 45.100 -0.064 0.000 0.993 166 G HN 1.657 nan 8.290 nan 0.000 0.553 167 A N -0.318 122.472 122.820 -0.050 0.000 2.168 167 A HA 0.541 4.861 4.320 0.000 0.000 0.215 167 A C 1.315 178.880 177.584 -0.031 0.000 1.152 167 A CA 1.489 53.503 52.037 -0.038 0.000 0.716 167 A CB -0.289 18.698 19.000 -0.021 0.000 0.794 167 A HN 0.745 nan 8.150 nan 0.000 0.465 168 L N -1.033 120.164 121.223 -0.044 0.000 2.332 168 L HA 0.540 4.880 4.340 0.000 0.000 0.269 168 L C -0.608 176.169 176.870 -0.156 0.000 1.016 168 L CA -1.006 53.802 54.840 -0.053 0.000 0.809 168 L CB 1.838 43.907 42.059 0.016 0.000 1.280 168 L HN -0.133 nan 8.230 nan 0.000 0.447 169 V N 0.092 119.793 119.914 -0.355 0.000 2.435 169 V HA 0.277 4.397 4.120 0.000 0.000 0.290 169 V C -0.025 175.774 176.094 -0.492 0.000 1.030 169 V CA -0.410 61.599 62.300 -0.486 0.000 0.881 169 V CB 1.850 33.170 31.823 -0.837 0.000 0.983 169 V HN 0.754 nan 8.190 nan 0.000 0.445 170 T N 5.093 119.444 114.554 -0.337 0.000 2.723 170 T HA 0.544 4.894 4.350 0.000 0.000 0.297 170 T C 0.153 174.549 174.700 -0.508 0.000 0.925 170 T CA -0.115 61.687 62.100 -0.497 0.000 1.030 170 T CB 0.841 69.552 68.868 -0.263 0.000 0.905 170 T HN 0.845 nan 8.240 nan 0.000 0.502 171 A N 3.954 126.298 122.820 -0.794 0.000 2.271 171 A HA 0.723 5.043 4.320 0.000 0.000 0.317 171 A C -0.847 176.433 177.584 -0.506 0.000 1.245 171 A CA -0.676 50.924 52.037 -0.728 0.000 0.857 171 A CB 0.246 18.410 19.000 -1.394 0.000 1.175 171 A HN 0.816 nan 8.150 nan 0.000 0.512 172 F N 3.659 123.461 119.950 -0.246 0.000 2.460 172 F HA 0.614 5.141 4.527 0.000 0.000 0.341 172 F C -0.899 175.011 175.800 0.183 0.000 1.130 172 F CA -0.686 57.296 58.000 -0.030 0.000 0.962 172 F CB 1.606 40.617 39.000 0.019 0.000 1.171 172 F HN 0.476 nan 8.300 nan 0.000 0.436 173 V N 8.251 128.163 119.914 -0.003 0.000 2.808 173 V HA 0.728 4.848 4.120 0.000 0.000 0.308 173 V C -1.924 174.413 176.094 0.405 0.000 1.099 173 V CA -0.439 62.005 62.300 0.240 0.000 0.920 173 V CB 2.005 34.097 31.823 0.448 0.000 1.014 173 V HN 0.791 nan 8.190 nan 0.000 0.425 174 Y N 3.586 123.998 120.300 0.187 0.000 2.725 174 Y HA 0.871 5.421 4.550 0.000 0.000 0.333 174 Y C -1.566 174.378 175.900 0.073 0.000 1.242 174 Y CA -1.368 56.855 58.100 0.206 0.000 1.059 174 Y CB 1.426 39.937 38.460 0.086 0.000 1.306 174 Y HN 0.380 nan 8.280 nan 0.000 0.454 175 V N 2.409 122.348 119.914 0.041 0.000 2.680 175 V HA 0.567 4.687 4.120 0.000 0.000 0.309 175 V C -0.585 175.533 176.094 0.039 0.000 1.052 175 V CA -0.859 61.360 62.300 -0.135 0.000 0.908 175 V CB 1.857 33.496 31.823 -0.307 0.000 1.001 175 V HN 0.691 nan 8.190 nan 0.000 0.431 176 I N 2.923 123.470 120.570 -0.038 0.000 2.410 176 I HA 0.525 4.695 4.170 0.000 0.000 0.286 176 I C 0.881 176.986 176.117 -0.019 0.000 1.009 176 I CA -0.336 60.992 61.300 0.046 0.000 1.111 176 I CB 1.719 39.744 38.000 0.042 0.000 1.262 176 I HN 0.760 nan 8.210 nan 0.000 0.443 177 G N 4.101 112.976 108.800 0.125 0.000 2.491 177 G HA2 0.403 4.363 3.960 0.000 0.000 0.242 177 G HA3 0.403 4.363 3.960 0.000 0.000 0.242 177 G C 0.477 175.400 174.900 0.039 0.000 1.266 177 G CA -0.167 45.034 45.100 0.168 0.000 0.844 177 G HN 0.439 nan 8.290 nan 0.000 0.571 178 V N 1.108 121.003 119.914 -0.031 0.000 3.161 178 V HA 0.103 4.223 4.120 0.000 0.000 0.221 178 V C 1.656 177.751 176.094 0.001 0.000 1.296 178 V CA 1.067 63.348 62.300 -0.032 0.000 1.306 178 V CB -0.146 31.625 31.823 -0.087 0.000 1.171 178 V HN 0.890 nan 8.190 nan 0.000 0.513 179 S N 1.180 116.877 115.700 -0.005 0.000 2.579 179 S HA 0.027 4.497 4.470 0.000 0.000 0.275 179 S C 0.928 175.565 174.600 0.062 0.000 1.345 179 S CA 0.571 58.783 58.200 0.020 0.000 1.031 179 S CB 0.674 63.879 63.200 0.008 0.000 0.892 179 S HN 0.422 nan 8.310 nan 0.000 0.529 180 N N 2.754 121.478 118.700 0.039 0.000 2.069 180 N HA -0.187 4.553 4.740 0.000 0.000 0.191 180 N C 1.386 176.926 175.510 0.049 0.000 1.031 180 N CA 2.149 55.222 53.050 0.038 0.000 0.852 180 N CB -0.486 38.016 38.487 0.024 0.000 1.018 180 N HN 0.701 nan 8.380 nan 0.000 0.423 181 N N -0.409 118.323 118.700 0.053 0.000 2.104 181 N HA -0.161 4.579 4.740 0.000 0.000 0.190 181 N C 1.426 176.969 175.510 0.054 0.000 1.024 181 N CA 0.887 53.968 53.050 0.053 0.000 0.853 181 N CB -0.641 37.869 38.487 0.038 0.000 1.008 181 N HN 0.344 nan 8.380 nan 0.000 0.424 182 F N 1.904 121.807 119.950 -0.079 0.000 2.113 182 F HA -0.048 4.479 4.527 0.000 0.000 0.297 182 F C 1.896 177.633 175.800 -0.105 0.000 1.103 182 F CA 1.123 59.038 58.000 -0.141 0.000 1.248 182 F CB -0.259 38.618 39.000 -0.204 0.000 0.999 182 F HN -0.018 nan 8.300 nan 0.000 0.475 183 N N 0.013 118.732 118.700 0.031 0.000 2.223 183 N HA -0.153 4.587 4.740 0.000 0.000 0.185 183 N C 1.659 177.112 175.510 -0.095 0.000 1.016 183 N CA 1.287 54.312 53.050 -0.042 0.000 0.863 183 N CB -0.332 38.178 38.487 0.039 0.000 0.983 183 N HN 0.296 nan 8.380 nan 0.000 0.429 184 M N 0.442 120.020 119.600 -0.036 0.000 2.659 184 M HA 0.108 4.589 4.480 0.000 0.000 0.243 184 M C 1.656 178.020 176.300 0.106 0.000 1.111 184 M CA 0.207 55.512 55.300 0.008 0.000 1.070 184 M CB -0.654 31.982 32.600 0.060 0.000 1.525 184 M HN 0.109 nan 8.290 nan 0.000 0.517 185 L N 0.256 121.494 121.223 0.025 0.000 2.187 185 L HA -0.199 4.141 4.340 0.000 0.000 0.213 185 L C 2.355 179.398 176.870 0.288 0.000 1.100 185 L CA 1.675 56.602 54.840 0.146 0.000 0.765 185 L CB -1.224 40.740 42.059 -0.159 0.000 0.904 185 L HN 0.420 nan 8.230 nan 0.000 0.437 186 T N -4.523 110.031 114.554 0.000 0.000 3.025 186 T HA -0.132 4.218 4.350 0.000 0.000 0.270 186 T C 1.602 176.187 174.700 -0.190 0.000 1.126 186 T CA 1.267 63.226 62.100 -0.235 0.000 1.105 186 T CB -0.671 67.844 68.868 -0.588 0.000 0.884 186 T HN 0.481 nan 8.240 nan 0.000 0.522 187 T N -1.969 112.504 114.554 -0.135 0.000 3.129 187 T HA 0.245 4.595 4.350 0.000 0.000 0.251 187 T C -0.062 174.401 174.700 -0.394 0.000 1.117 187 T CA -0.559 61.360 62.100 -0.302 0.000 1.034 187 T CB -0.585 68.033 68.868 -0.417 0.000 0.968 187 T HN 0.483 nan 8.240 nan 0.000 0.526 188 Y N 0.506 120.848 120.300 0.070 0.000 2.446 188 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 188 Y C 1.542 177.592 175.900 0.250 0.000 1.055 188 Y CA -1.527 56.633 58.100 0.100 0.000 1.101 188 Y CB 1.539 40.020 38.460 0.035 0.000 1.221 188 Y HN -0.236 nan 8.280 nan 0.000 0.460 189 R N 0.354 121.056 120.500 0.336 0.000 2.161 189 R HA 0.000 4.340 4.340 0.000 0.000 0.213 189 R C -0.085 176.407 176.300 0.321 0.000 1.055 189 R CA 0.656 56.966 56.100 0.350 0.000 0.996 189 R CB 0.172 30.598 30.300 0.210 0.000 0.901 189 R HN 0.386 nan 8.270 nan 0.000 0.456 190 N N 0.722 119.483 118.700 0.100 0.000 2.576 190 N HA 0.217 4.957 4.740 0.000 0.000 0.269 190 N C -1.617 173.699 175.510 -0.324 0.000 1.058 190 N CA -0.181 52.806 53.050 -0.105 0.000 0.860 190 N CB 0.815 39.282 38.487 -0.034 0.000 1.249 190 N HN -0.096 nan 8.380 nan 0.000 0.525 191 I N 2.244 122.366 120.570 -0.746 0.000 2.686 191 I HA 0.422 4.592 4.170 0.000 0.000 0.295 191 I C -0.620 175.073 176.117 -0.706 0.000 1.114 191 I CA -0.703 60.110 61.300 -0.811 0.000 1.038 191 I CB 1.899 39.133 38.000 -1.277 0.000 1.238 191 I HN 0.610 nan 8.210 nan 0.000 0.420 192 N N 4.398 122.867 118.700 -0.386 0.000 2.331 192 N HA 0.776 5.516 4.740 0.000 0.000 0.280 192 N C -1.386 174.093 175.510 -0.052 0.000 1.155 192 N CA -0.686 52.185 53.050 -0.300 0.000 0.822 192 N CB 2.227 40.591 38.487 -0.205 0.000 1.619 192 N HN 0.351 nan 8.380 nan 0.000 0.476 193 F N -2.449 117.534 119.950 0.056 0.000 2.631 193 F HA 0.816 5.343 4.527 0.000 0.000 0.308 193 F C -1.336 174.623 175.800 0.266 0.000 1.097 193 F CA -0.840 57.245 58.000 0.142 0.000 0.952 193 F CB 2.003 41.117 39.000 0.189 0.000 1.307 193 F HN 0.367 nan 8.300 nan 0.000 0.450 194 T N 1.759 116.561 114.554 0.412 0.000 2.879 194 T HA 0.717 5.067 4.350 0.000 0.000 0.290 194 T C -0.688 174.202 174.700 0.316 0.000 0.993 194 T CA -0.607 61.671 62.100 0.297 0.000 0.975 194 T CB 1.591 70.532 68.868 0.121 0.000 0.981 194 T HN 0.953 nan 8.240 nan 0.000 0.439 195 A N 3.331 126.372 122.820 0.367 0.000 2.279 195 A HA 0.512 4.832 4.320 0.000 0.000 0.306 195 A C 0.150 177.763 177.584 0.048 0.000 1.300 195 A CA -0.530 51.651 52.037 0.240 0.000 0.925 195 A CB 0.110 19.333 19.000 0.372 0.000 1.152 195 A HN 0.808 nan 8.150 nan 0.000 0.544 196 E N 2.520 122.692 120.200 -0.046 0.000 2.146 196 E HA 0.432 4.782 4.350 0.000 0.000 0.282 196 E C -1.185 175.131 176.600 -0.475 0.000 0.989 196 E CA -0.211 56.013 56.400 -0.295 0.000 0.799 196 E CB 1.359 30.930 29.700 -0.216 0.000 1.088 196 E HN 0.614 nan 8.360 nan 0.000 0.397 197 L N 4.549 125.418 121.223 -0.590 0.000 2.319 197 L HA 0.485 4.826 4.340 0.000 0.000 0.281 197 L C -0.794 175.618 176.870 -0.764 0.000 1.005 197 L CA -0.638 53.878 54.840 -0.541 0.000 0.828 197 L CB 0.503 42.458 42.059 -0.175 0.000 1.227 197 L HN 0.442 nan 8.230 nan 0.000 0.415 198 F N 2.670 122.379 119.950 -0.402 0.000 2.469 198 F HA 0.624 5.151 4.527 0.000 0.000 0.332 198 F C -0.277 175.239 175.800 -0.474 0.000 1.103 198 F CA -0.568 57.291 58.000 -0.235 0.000 0.979 198 F CB 1.702 40.649 39.000 -0.088 0.000 1.137 198 F HN 0.149 nan 8.300 nan 0.000 0.463 199 F N 0.804 120.958 119.950 0.340 0.000 2.551 199 F HA 0.355 4.882 4.527 0.000 0.000 0.316 199 F C -0.053 175.920 175.800 0.288 0.000 1.089 199 F CA -1.238 56.933 58.000 0.285 0.000 0.915 199 F CB 1.339 40.517 39.000 0.295 0.000 1.186 199 F HN 0.441 nan 8.300 nan 0.000 0.456 200 D N -0.518 120.113 120.400 0.385 0.000 2.414 200 D HA 0.127 4.768 4.640 0.000 0.000 0.259 200 D C 1.212 177.705 176.300 0.323 0.000 1.269 200 D CA -0.129 54.023 54.000 0.254 0.000 1.028 200 D CB 0.139 41.035 40.800 0.160 0.000 1.093 200 D HN 0.429 nan 8.370 nan 0.000 0.545 201 S N -1.538 114.282 115.700 0.200 0.000 2.442 201 S HA -0.102 4.369 4.470 0.000 0.000 0.236 201 S C 1.764 176.534 174.600 0.284 0.000 1.007 201 S CA 0.601 58.934 58.200 0.221 0.000 0.965 201 S CB -0.747 62.513 63.200 0.099 0.000 0.773 201 S HN 0.659 nan 8.310 nan 0.000 0.504 202 A N 0.647 123.601 122.820 0.223 0.000 2.251 202 A HA 0.587 4.907 4.320 0.000 0.000 0.209 202 A C 1.704 179.394 177.584 0.176 0.000 1.187 202 A CA 0.435 52.577 52.037 0.176 0.000 0.823 202 A CB -0.966 18.112 19.000 0.130 0.000 0.846 202 A HN 1.498 nan 8.150 nan 0.000 0.486 203 G N -0.444 108.502 108.800 0.242 0.000 2.136 203 G HA2 -0.218 3.743 3.960 0.000 0.000 0.242 203 G HA3 -0.218 3.743 3.960 0.000 0.000 0.242 203 G C -0.233 174.823 174.900 0.260 0.000 0.989 203 G CA 0.065 45.251 45.100 0.143 0.000 0.682 203 G HN 0.471 nan 8.290 nan 0.000 0.522 204 N N 0.008 118.894 118.700 0.310 0.000 2.479 204 N HA 0.452 5.192 4.740 0.000 0.000 0.285 204 N C 0.226 175.947 175.510 0.353 0.000 1.075 204 N CA -0.584 52.639 53.050 0.288 0.000 0.967 204 N CB 1.786 40.371 38.487 0.163 0.000 1.137 204 N HN 0.256 nan 8.380 nan 0.000 0.472 205 L N 2.270 123.654 121.223 0.269 0.000 2.499 205 L HA 0.084 4.424 4.340 0.000 0.000 0.273 205 L C -0.325 176.528 176.870 -0.029 0.000 1.195 205 L CA 0.367 55.179 54.840 -0.047 0.000 0.882 205 L CB 0.093 42.108 42.059 -0.074 0.000 1.133 205 L HN 0.395 nan 8.230 nan 0.000 0.483 206 L N 5.902 127.082 121.223 -0.070 0.000 2.328 206 L HA 0.188 4.528 4.340 0.000 0.000 0.280 206 L C 1.470 178.333 176.870 -0.010 0.000 1.111 206 L CA -0.020 54.818 54.840 -0.003 0.000 0.909 206 L CB 0.379 42.458 42.059 0.033 0.000 1.277 206 L HN 0.896 nan 8.230 nan 0.000 0.433 207 T N -3.142 111.403 114.554 -0.015 0.000 2.867 207 T HA -0.179 4.171 4.350 0.000 0.000 0.268 207 T C 1.989 176.689 174.700 0.000 0.000 1.057 207 T CA 1.277 63.367 62.100 -0.016 0.000 1.136 207 T CB -0.120 68.737 68.868 -0.018 0.000 0.874 207 T HN 0.613 nan 8.240 nan 0.000 0.466 208 S N 2.110 117.810 115.700 -0.001 0.000 2.382 208 S HA 0.021 4.491 4.470 0.000 0.000 0.228 208 S C 2.037 176.642 174.600 0.009 0.000 1.027 208 S CA 0.938 59.136 58.200 -0.003 0.000 0.991 208 S CB -0.883 62.308 63.200 -0.015 0.000 0.823 208 S HN 0.562 nan 8.310 nan 0.000 0.469 209 L N 1.020 122.257 121.223 0.022 0.000 2.307 209 L HA 0.207 4.547 4.340 0.000 0.000 0.211 209 L C 0.946 177.974 176.870 0.263 0.000 1.099 209 L CA 0.113 54.978 54.840 0.043 0.000 0.816 209 L CB -0.312 41.677 42.059 -0.117 0.000 0.952 209 L HN 0.204 nan 8.230 nan 0.000 0.455 210 S N -1.090 114.737 115.700 0.212 0.000 2.672 210 S HA 0.209 4.679 4.470 0.000 0.000 0.276 210 S C 1.182 175.814 174.600 0.053 0.000 1.207 210 S CA -0.621 57.667 58.200 0.147 0.000 1.002 210 S CB 1.972 65.158 63.200 -0.024 0.000 0.998 210 S HN 0.015 nan 8.310 nan 0.000 0.542 211 S N 0.608 116.315 115.700 0.013 0.000 2.368 211 S HA -0.033 4.437 4.470 0.000 0.000 0.224 211 S C 0.673 175.256 174.600 -0.027 0.000 1.029 211 S CA 0.467 58.669 58.200 0.004 0.000 0.988 211 S CB -0.290 62.923 63.200 0.021 0.000 0.838 211 S HN 0.518 nan 8.310 nan 0.000 0.462 212 L N 2.770 123.970 121.223 -0.038 0.000 2.418 212 L HA 0.193 4.533 4.340 0.000 0.000 0.274 212 L C 0.614 177.455 176.870 -0.048 0.000 1.135 212 L CA 0.355 55.166 54.840 -0.048 0.000 0.870 212 L CB 0.391 42.426 42.059 -0.040 0.000 1.154 212 L HN -0.180 nan 8.230 nan 0.000 0.462 213 K N 2.738 123.109 120.400 -0.048 0.000 2.358 213 K HA 0.264 4.584 4.320 0.000 0.000 0.197 213 K C -0.190 176.388 176.600 -0.038 0.000 1.025 213 K CA 0.155 56.418 56.287 -0.040 0.000 1.104 213 K CB 0.238 32.713 32.500 -0.042 0.000 0.855 213 K HN 0.605 nan 8.250 nan 0.000 0.531 214 T N 3.295 117.824 114.554 -0.041 0.000 2.812 214 T HA 0.356 4.706 4.350 0.000 0.000 0.282 214 T C -2.725 171.961 174.700 -0.024 0.000 0.990 214 T CA -1.721 60.358 62.100 -0.036 0.000 0.960 214 T CB 2.322 71.161 68.868 -0.048 0.000 0.948 214 T HN -0.147 nan 8.240 nan 0.000 0.438 215 P HA 0.179 nan 4.420 nan 0.000 0.267 215 P C -0.305 177.001 177.300 0.010 0.000 1.200 215 P CA -0.377 62.727 63.100 0.007 0.000 0.772 215 P CB 0.458 32.164 31.700 0.010 0.000 0.855 216 L N 2.338 123.582 121.223 0.035 0.000 2.453 216 L HA 0.349 4.689 4.340 0.000 0.000 0.261 216 L C 1.009 177.869 176.870 -0.016 0.000 1.179 216 L CA 0.156 55.014 54.840 0.029 0.000 0.813 216 L CB 0.114 42.202 42.059 0.048 0.000 1.110 216 L HN 0.490 nan 8.230 nan 0.000 0.466 217 N N -1.545 117.165 118.700 0.016 0.000 3.204 217 N HA 0.326 5.066 4.740 0.000 0.000 0.285 217 N C -1.082 174.440 175.510 0.019 0.000 1.536 217 N CA -0.720 52.287 53.050 -0.072 0.000 0.832 217 N CB 1.206 39.686 38.487 -0.011 0.000 1.645 217 N HN 0.539 nan 8.380 nan 0.000 0.586 218 H N 0.470 119.577 119.070 0.061 0.000 2.597 218 H HA 0.155 4.711 4.556 0.000 0.000 0.370 218 H C 0.139 175.466 175.328 -0.003 0.000 1.281 218 H CA -0.223 55.807 56.048 -0.028 0.000 1.422 218 H CB 0.946 30.695 29.762 -0.021 0.000 1.524 218 H HN 0.266 nan 8.280 nan 0.000 0.607 219 K N 1.052 121.370 120.400 -0.137 0.000 2.416 219 K HA 0.053 4.373 4.320 0.000 0.000 0.283 219 K C -0.658 175.982 176.600 0.067 0.000 1.037 219 K CA 0.079 56.218 56.287 -0.245 0.000 0.995 219 K CB 0.440 32.589 32.500 -0.585 0.000 0.938 219 K HN 0.450 nan 8.250 nan 0.000 0.475 220 S N 3.656 119.498 115.700 0.236 0.000 2.389 220 S HA 0.424 4.894 4.470 0.000 0.000 0.201 220 S C 0.151 174.866 174.600 0.192 0.000 1.422 220 S CA 0.204 58.504 58.200 0.166 0.000 1.216 220 S CB 0.080 63.373 63.200 0.154 0.000 1.130 220 S HN 1.119 nan 8.310 nan 0.000 0.465 221 G N 4.159 113.047 108.800 0.147 0.000 2.591 221 G HA2 -0.284 3.677 3.960 0.000 0.000 0.298 221 G HA3 -0.284 3.677 3.960 0.000 0.000 0.298 221 G C 0.369 175.447 174.900 0.297 0.000 1.195 221 G CA 0.460 45.654 45.100 0.157 0.000 0.989 221 G HN 0.605 nan 8.290 nan 0.000 0.551 222 Q N 1.828 121.776 119.800 0.247 0.000 2.365 222 Q HA 0.179 4.519 4.340 0.000 0.000 0.203 222 Q C 0.672 176.741 176.000 0.115 0.000 0.929 222 Q CA 0.458 56.413 55.803 0.253 0.000 0.948 222 Q CB 0.123 28.930 28.738 0.114 0.000 1.043 222 Q HN 0.544 nan 8.270 nan 0.000 0.505 223 N N -0.078 118.751 118.700 0.215 0.000 2.545 223 N HA 0.417 5.158 4.740 0.000 0.000 0.289 223 N C -0.203 175.466 175.510 0.265 0.000 1.279 223 N CA -0.610 52.483 53.050 0.071 0.000 0.824 223 N CB 0.912 39.434 38.487 0.059 0.000 1.395 223 N HN -0.023 nan 8.380 nan 0.000 0.526 224 M N 1.115 120.786 119.600 0.118 0.000 2.235 224 M HA 0.344 4.824 4.480 0.000 0.000 0.351 224 M C 0.672 177.085 176.300 0.189 0.000 1.178 224 M CA -0.444 55.002 55.300 0.243 0.000 1.143 224 M CB 0.869 33.517 32.600 0.079 0.000 1.530 224 M HN 0.561 nan 8.290 nan 0.000 0.461 225 A N 1.541 124.484 122.820 0.206 0.000 2.386 225 A HA 0.295 4.615 4.320 0.000 0.000 0.246 225 A C 0.965 178.599 177.584 0.082 0.000 1.089 225 A CA 0.059 52.176 52.037 0.134 0.000 0.790 225 A CB 0.003 19.094 19.000 0.152 0.000 1.042 225 A HN 0.946 nan 8.150 nan 0.000 0.497 226 T N -1.608 112.984 114.554 0.063 0.000 3.044 226 T HA 0.423 4.773 4.350 0.000 0.000 0.260 226 T C 0.907 175.627 174.700 0.034 0.000 1.019 226 T CA 0.504 62.628 62.100 0.040 0.000 0.921 226 T CB -0.139 68.749 68.868 0.034 0.000 1.053 226 T HN 0.994 nan 8.240 nan 0.000 0.533 227 G N 1.417 110.245 108.800 0.046 0.000 2.531 227 G HA2 0.643 4.604 3.960 0.000 0.000 0.253 227 G HA3 0.643 4.604 3.960 0.000 0.000 0.253 227 G C 0.074 174.994 174.900 0.033 0.000 1.439 227 G CA -0.479 44.648 45.100 0.044 0.000 1.056 227 G HN 0.619 nan 8.290 nan 0.000 0.555 228 A N -1.196 121.651 122.820 0.044 0.000 2.287 228 A HA 0.614 4.934 4.320 0.000 0.000 0.273 228 A C -0.102 177.505 177.584 0.039 0.000 1.091 228 A CA -0.447 51.612 52.037 0.038 0.000 0.817 228 A CB 0.247 19.277 19.000 0.050 0.000 1.069 228 A HN 0.474 nan 8.150 nan 0.000 0.492 229 I N 1.476 122.051 120.570 0.008 0.000 2.304 229 I HA 0.160 4.330 4.170 0.000 0.000 0.291 229 I C 0.070 176.288 176.117 0.169 0.000 1.018 229 I CA -0.115 61.171 61.300 -0.024 0.000 1.260 229 I CB 1.257 39.189 38.000 -0.113 0.000 1.390 229 I HN 0.545 nan 8.210 nan 0.000 0.475 230 T N 6.102 120.883 114.554 0.378 0.000 2.799 230 T HA 0.047 4.397 4.350 0.000 0.000 0.296 230 T C 0.564 175.428 174.700 0.273 0.000 0.947 230 T CA -0.096 62.164 62.100 0.268 0.000 1.141 230 T CB -0.126 68.859 68.868 0.195 0.000 0.891 230 T HN 0.607 nan 8.240 nan 0.000 0.533 231 N N 1.178 119.972 118.700 0.156 0.000 2.714 231 N HA -0.212 4.528 4.740 0.000 0.000 0.253 231 N C 1.065 176.685 175.510 0.183 0.000 1.024 231 N CA 0.695 53.806 53.050 0.103 0.000 0.726 231 N CB -1.142 37.349 38.487 0.007 0.000 0.908 231 N HN 0.842 nan 8.380 nan 0.000 0.542 232 A N 0.194 123.148 122.820 0.223 0.000 1.972 232 A HA -0.177 4.143 4.320 0.000 0.000 0.219 232 A C 2.119 179.806 177.584 0.173 0.000 1.169 232 A CA 1.864 54.068 52.037 0.280 0.000 0.635 232 A CB -0.165 18.923 19.000 0.146 0.000 0.810 232 A HN 0.466 nan 8.150 nan 0.000 0.446 233 K N 0.485 120.921 120.400 0.060 0.000 2.147 233 K HA -0.115 4.205 4.320 0.000 0.000 0.205 233 K C 1.837 178.362 176.600 -0.125 0.000 1.049 233 K CA 1.520 57.774 56.287 -0.055 0.000 0.936 233 K CB -0.140 32.371 32.500 0.018 0.000 0.722 233 K HN 0.608 nan 8.250 nan 0.000 0.446 234 S N -0.632 115.005 115.700 -0.104 0.000 2.603 234 S HA 0.009 4.479 4.470 0.000 0.000 0.220 234 S C 1.190 175.617 174.600 -0.287 0.000 0.967 234 S CA 0.003 58.091 58.200 -0.186 0.000 0.920 234 S CB -0.319 62.753 63.200 -0.213 0.000 0.773 234 S HN 0.211 nan 8.310 nan 0.000 0.529 235 F N 1.199 121.081 119.950 -0.112 0.000 2.743 235 F HA 0.367 4.894 4.527 0.000 0.000 0.297 235 F C 1.299 177.038 175.800 -0.102 0.000 1.131 235 F CA -0.126 57.810 58.000 -0.107 0.000 1.426 235 F CB -0.059 38.873 39.000 -0.115 0.000 1.116 235 F HN 0.184 nan 8.300 nan 0.000 0.583 236 M N 1.804 121.340 119.600 -0.107 0.000 2.255 236 M HA 0.220 4.701 4.480 0.000 0.000 0.336 236 M C -2.339 173.961 176.300 0.000 0.000 1.135 236 M CA -2.495 52.612 55.300 -0.321 0.000 1.145 236 M CB -0.112 31.847 32.600 -1.069 0.000 1.473 236 M HN -0.276 nan 8.290 nan 0.000 0.462 237 P HA 0.030 nan 4.420 nan 0.000 0.271 237 P C -0.195 177.307 177.300 0.337 0.000 1.226 237 P CA -0.079 63.034 63.100 0.021 0.000 0.765 237 P CB 0.310 31.752 31.700 -0.430 0.000 0.835 238 S N 2.680 118.635 115.700 0.425 0.000 2.544 238 S HA 0.010 4.480 4.470 0.000 0.000 0.290 238 S C 1.612 176.365 174.600 0.256 0.000 1.276 238 S CA 0.316 58.680 58.200 0.273 0.000 1.075 238 S CB -0.361 62.906 63.200 0.111 0.000 0.849 238 S HN 0.588 nan 8.310 nan 0.000 0.494 239 T N 2.139 116.856 114.554 0.271 0.000 3.085 239 T HA -0.034 4.316 4.350 0.000 0.000 0.263 239 T C 1.603 176.356 174.700 0.088 0.000 1.127 239 T CA 1.221 63.446 62.100 0.207 0.000 1.103 239 T CB -0.496 68.522 68.868 0.251 0.000 0.921 239 T HN 0.621 nan 8.240 nan 0.000 0.510 240 T N 1.696 116.275 114.554 0.042 0.000 2.896 240 T HA 0.292 4.642 4.350 0.000 0.000 0.263 240 T C 2.421 177.048 174.700 -0.121 0.000 1.050 240 T CA 0.895 62.983 62.100 -0.019 0.000 1.140 240 T CB -0.461 68.401 68.868 -0.010 0.000 0.877 240 T HN 0.572 nan 8.240 nan 0.000 0.457 241 A N 0.451 123.111 122.820 -0.266 0.000 1.935 241 A HA 0.178 4.498 4.320 0.000 0.000 0.214 241 A C 0.322 177.454 177.584 -0.754 0.000 1.178 241 A CA 0.521 52.192 52.037 -0.609 0.000 0.640 241 A CB -0.258 18.159 19.000 -0.972 0.000 0.825 241 A HN 0.608 nan 8.150 nan 0.000 0.447 242 Y N 0.606 120.894 120.300 -0.021 0.000 2.749 242 Y HA 0.358 4.908 4.550 0.000 0.000 0.343 242 Y C -2.613 173.188 175.900 -0.164 0.000 1.015 242 Y CA -2.915 55.119 58.100 -0.110 0.000 1.270 242 Y CB 0.913 39.283 38.460 -0.150 0.000 1.097 242 Y HN 0.159 nan 8.280 nan 0.000 0.571 243 P HA 0.143 nan 4.420 nan 0.000 0.274 243 P C -0.750 176.464 177.300 -0.144 0.000 1.256 243 P CA -0.188 62.896 63.100 -0.025 0.000 0.795 243 P CB 1.243 32.950 31.700 0.013 0.000 1.038 244 F N 0.170 120.129 119.950 0.016 0.000 2.421 244 F HA 0.273 4.800 4.527 0.000 0.000 0.337 244 F C 1.282 177.086 175.800 0.007 0.000 1.105 244 F CA -0.007 57.997 58.000 0.007 0.000 1.049 244 F CB 0.312 39.309 39.000 -0.005 0.000 1.139 244 F HN 0.328 nan 8.300 nan 0.000 0.479 245 N N 1.742 120.551 118.700 0.181 0.000 2.721 245 N HA -0.275 4.465 4.740 0.000 0.000 0.249 245 N C -0.961 174.597 175.510 0.079 0.000 1.072 245 N CA 0.429 53.550 53.050 0.119 0.000 0.710 245 N CB -1.220 37.339 38.487 0.120 0.000 0.993 245 N HN 0.493 nan 8.380 nan 0.000 0.547 246 N N 0.931 119.667 118.700 0.060 0.000 2.564 246 N HA 0.236 4.976 4.740 0.000 0.000 0.248 246 N C 0.644 176.180 175.510 0.042 0.000 0.986 246 N CA -0.451 52.627 53.050 0.046 0.000 0.921 246 N CB 0.549 39.060 38.487 0.040 0.000 1.136 246 N HN -0.024 nan 8.380 nan 0.000 0.509 247 N N 0.817 119.543 118.700 0.044 0.000 2.166 247 N HA -0.165 4.575 4.740 0.000 0.000 0.186 247 N C 1.583 177.121 175.510 0.047 0.000 1.019 247 N CA 1.434 54.512 53.050 0.047 0.000 0.856 247 N CB -0.102 38.410 38.487 0.041 0.000 0.993 247 N HN 0.667 nan 8.380 nan 0.000 0.426 248 S N 0.054 115.777 115.700 0.039 0.000 2.481 248 S HA 0.042 4.512 4.470 0.000 0.000 0.231 248 S C 1.450 176.075 174.600 0.041 0.000 0.996 248 S CA 0.513 58.735 58.200 0.037 0.000 0.942 248 S CB 0.046 63.263 63.200 0.029 0.000 0.768 248 S HN 0.257 nan 8.310 nan 0.000 0.520 249 R N 0.225 120.750 120.500 0.041 0.000 2.543 249 R HA 0.330 4.670 4.340 0.000 0.000 0.323 249 R C 1.622 177.955 176.300 0.055 0.000 1.002 249 R CA 0.071 56.196 56.100 0.042 0.000 1.106 249 R CB 0.058 30.372 30.300 0.024 0.000 1.280 249 R HN 0.537 nan 8.270 nan 0.000 0.549 250 E N 2.152 122.394 120.200 0.070 0.000 2.160 250 E HA -0.209 4.141 4.350 0.000 0.000 0.195 250 E C 1.006 177.714 176.600 0.180 0.000 0.991 250 E CA 1.306 57.761 56.400 0.091 0.000 0.810 250 E CB 0.246 30.021 29.700 0.125 0.000 0.742 250 E HN 0.210 nan 8.360 nan 0.000 0.466 251 K N 0.223 120.752 120.400 0.214 0.000 2.209 251 K HA -0.141 4.179 4.320 0.000 0.000 0.204 251 K C 1.818 178.591 176.600 0.288 0.000 1.048 251 K CA 1.280 57.755 56.287 0.313 0.000 0.940 251 K CB -0.012 32.600 32.500 0.186 0.000 0.729 251 K HN 0.226 nan 8.250 nan 0.000 0.451 252 E N 0.647 120.945 120.200 0.163 0.000 2.418 252 E HA -0.068 4.282 4.350 0.000 0.000 0.197 252 E C 1.126 177.828 176.600 0.170 0.000 1.026 252 E CA 0.347 56.838 56.400 0.152 0.000 0.862 252 E CB 0.018 29.772 29.700 0.090 0.000 0.799 252 E HN 0.312 nan 8.360 nan 0.000 0.518 253 N N 0.104 118.801 118.700 -0.004 0.000 2.467 253 N HA -0.038 4.703 4.740 0.000 0.000 0.184 253 N C -0.459 174.767 175.510 -0.475 0.000 1.106 253 N CA 0.503 53.408 53.050 -0.241 0.000 0.892 253 N CB 0.318 38.524 38.487 -0.467 0.000 0.969 253 N HN 0.173 nan 8.380 nan 0.000 0.454 254 Y N 0.465 120.697 120.300 -0.113 0.000 2.342 254 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 254 Y C 0.279 175.947 175.900 -0.386 0.000 1.067 254 Y CA -0.524 57.381 58.100 -0.326 0.000 1.128 254 Y CB 1.435 39.716 38.460 -0.299 0.000 1.200 254 Y HN -0.247 nan 8.280 nan 0.000 0.464 255 I N 3.419 123.723 120.570 -0.444 0.000 2.545 255 I HA 0.393 4.563 4.170 0.000 0.000 0.292 255 I C -1.292 174.497 176.117 -0.546 0.000 1.040 255 I CA -0.897 60.213 61.300 -0.317 0.000 1.068 255 I CB 1.863 39.757 38.000 -0.177 0.000 1.251 255 I HN 0.519 nan 8.210 nan 0.000 0.424 256 Y N 2.910 123.238 120.300 0.047 0.000 2.536 256 Y HA 0.873 5.423 4.550 0.000 0.000 0.347 256 Y C 0.546 176.460 175.900 0.023 0.000 1.000 256 Y CA -0.657 57.422 58.100 -0.035 0.000 1.051 256 Y CB 2.362 40.798 38.460 -0.040 0.000 1.259 256 Y HN 0.632 nan 8.280 nan 0.000 0.468 257 G N -0.211 108.559 108.800 -0.051 0.000 2.490 257 G HA2 0.547 4.507 3.960 0.000 0.000 0.308 257 G HA3 0.547 4.507 3.960 0.000 0.000 0.308 257 G C -1.376 173.320 174.900 -0.340 0.000 1.286 257 G CA -0.493 44.532 45.100 -0.125 0.000 0.825 257 G HN 0.749 nan 8.290 nan 0.000 0.479 258 T N -3.014 111.387 114.554 -0.254 0.000 2.883 258 T HA 0.731 5.081 4.350 0.000 0.000 0.301 258 T C -0.014 174.624 174.700 -0.103 0.000 1.158 258 T CA -0.037 61.932 62.100 -0.217 0.000 1.007 258 T CB 1.127 69.913 68.868 -0.138 0.000 1.186 258 T HN 2.113 nan 8.240 nan 0.000 0.499 259 C N 0.288 119.535 119.300 -0.088 0.000 3.307 259 C HA 0.953 5.414 4.460 0.000 0.000 0.350 259 C C -1.176 173.754 174.990 -0.099 0.000 1.549 259 C CA -0.885 58.194 59.018 0.102 0.000 1.396 259 C CB 0.367 28.275 27.740 0.279 0.000 1.970 259 C HN 1.165 nan 8.230 nan 0.000 0.441 260 H N -1.182 117.990 119.070 0.170 0.000 2.768 260 H HA 0.573 5.129 4.556 0.000 0.000 0.371 260 H C -1.491 173.960 175.328 0.204 0.000 1.151 260 H CA -0.072 56.071 56.048 0.158 0.000 1.165 260 H CB 1.408 31.224 29.762 0.091 0.000 1.722 260 H HN 0.799 nan 8.280 nan 0.000 0.543 261 Y N 1.534 121.960 120.300 0.210 0.000 2.326 261 Y HA 0.328 4.878 4.550 0.000 0.000 0.337 261 Y C -0.415 175.542 175.900 0.095 0.000 1.023 261 Y CA -0.636 57.528 58.100 0.106 0.000 1.143 261 Y CB 1.038 39.484 38.460 -0.023 0.000 1.183 261 Y HN 0.595 nan 8.280 nan 0.000 0.485 262 T N 7.174 121.359 114.554 -0.615 0.000 2.723 262 T HA 0.602 4.952 4.350 0.000 0.000 0.297 262 T C 0.130 174.229 174.700 -1.000 0.000 0.925 262 T CA -0.264 61.504 62.100 -0.554 0.000 1.030 262 T CB 0.108 68.787 68.868 -0.314 0.000 0.905 262 T HN 0.824 nan 8.240 nan 0.000 0.502 263 A N 2.768 125.213 122.820 -0.624 0.000 2.272 263 A HA 0.505 4.826 4.320 0.000 0.000 0.275 263 A C 1.758 179.134 177.584 -0.347 0.000 1.096 263 A CA -0.271 51.518 52.037 -0.413 0.000 0.822 263 A CB 0.131 19.088 19.000 -0.072 0.000 1.088 263 A HN 0.876 nan 8.150 nan 0.000 0.495 264 S N -0.020 115.562 115.700 -0.196 0.000 2.419 264 S HA -0.185 4.285 4.470 0.000 0.000 0.235 264 S C 0.819 175.318 174.600 -0.168 0.000 1.019 264 S CA 1.565 59.651 58.200 -0.190 0.000 0.982 264 S CB -0.463 62.690 63.200 -0.078 0.000 0.789 264 S HN 0.830 nan 8.310 nan 0.000 0.490 265 D N -0.177 120.169 120.400 -0.091 0.000 2.325 265 D HA 0.050 4.690 4.640 0.000 0.000 0.225 265 D C 0.112 176.465 176.300 0.088 0.000 1.096 265 D CA -0.096 53.915 54.000 0.019 0.000 0.844 265 D CB -1.093 39.721 40.800 0.024 0.000 0.925 265 D HN 0.564 nan 8.370 nan 0.000 0.513 266 H N -1.166 117.870 119.070 -0.056 0.000 3.047 266 H HA -0.174 4.382 4.556 0.000 0.000 0.263 266 H C -0.047 175.251 175.328 -0.050 0.000 1.168 266 H CA 1.132 57.141 56.048 -0.065 0.000 1.152 266 H CB -2.367 27.365 29.762 -0.049 0.000 1.278 266 H HN 0.450 nan 8.280 nan 0.000 0.339 267 T N -2.180 112.394 114.554 0.032 0.000 2.904 267 T HA 0.695 5.045 4.350 0.000 0.000 0.290 267 T C 0.686 175.405 174.700 0.032 0.000 1.018 267 T CA -0.435 61.689 62.100 0.040 0.000 1.075 267 T CB 2.107 71.012 68.868 0.062 0.000 0.986 267 T HN 0.539 nan 8.240 nan 0.000 0.523 268 A N 2.291 125.143 122.820 0.054 0.000 2.252 268 A HA 0.585 4.905 4.320 0.000 0.000 0.309 268 A C -0.719 177.026 177.584 0.268 0.000 1.285 268 A CA -0.790 51.309 52.037 0.102 0.000 0.900 268 A CB -0.261 18.698 19.000 -0.068 0.000 1.157 268 A HN 0.853 nan 8.150 nan 0.000 0.536 269 F N 6.613 126.654 119.950 0.151 0.000 2.361 269 F HA 0.505 5.032 4.527 0.000 0.000 0.364 269 F C -2.123 173.705 175.800 0.047 0.000 1.120 269 F CA -2.506 55.546 58.000 0.086 0.000 1.102 269 F CB 1.597 40.617 39.000 0.034 0.000 1.183 269 F HN 0.356 nan 8.300 nan 0.000 0.476 270 P HA 0.219 nan 4.420 nan 0.000 0.276 270 P C -0.768 176.280 177.300 -0.420 0.000 1.230 270 P CA 0.203 62.971 63.100 -0.553 0.000 0.776 270 P CB 1.410 32.864 31.700 -0.410 0.000 0.888 271 I N 2.878 123.322 120.570 -0.209 0.000 2.436 271 I HA 0.246 4.416 4.170 0.000 0.000 0.289 271 I C 0.178 176.285 176.117 -0.015 0.000 1.010 271 I CA -0.819 60.524 61.300 0.072 0.000 1.098 271 I CB 1.776 39.965 38.000 0.316 0.000 1.266 271 I HN 0.111 nan 8.210 nan 0.000 0.434 272 D N 6.912 127.309 120.400 -0.004 0.000 2.345 272 D HA 0.454 5.094 4.640 0.000 0.000 0.247 272 D C -0.272 175.907 176.300 -0.200 0.000 1.108 272 D CA 0.369 54.306 54.000 -0.105 0.000 0.894 272 D CB 1.655 42.412 40.800 -0.073 0.000 1.203 272 D HN 0.262 nan 8.370 nan 0.000 0.430 273 I N 0.880 121.236 120.570 -0.357 0.000 2.466 273 I HA 0.159 4.330 4.170 0.000 0.000 0.289 273 I C -0.184 175.677 176.117 -0.427 0.000 1.026 273 I CA -0.593 60.352 61.300 -0.592 0.000 1.078 273 I CB 1.973 39.339 38.000 -1.057 0.000 1.249 273 I HN 0.086 nan 8.210 nan 0.000 0.429 274 S N 5.433 120.903 115.700 -0.383 0.000 2.478 274 S HA 0.674 5.144 4.470 0.000 0.000 0.312 274 S C -0.858 173.492 174.600 -0.416 0.000 1.094 274 S CA -0.467 57.548 58.200 -0.307 0.000 1.081 274 S CB 1.251 64.383 63.200 -0.114 0.000 1.007 274 S HN 0.307 nan 8.310 nan 0.000 0.475 275 V N 6.468 126.087 119.914 -0.492 0.000 2.459 275 V HA 0.542 4.662 4.120 0.000 0.000 0.295 275 V C -0.076 175.759 176.094 -0.431 0.000 1.029 275 V CA -0.608 61.384 62.300 -0.512 0.000 0.874 275 V CB 1.604 32.962 31.823 -0.774 0.000 0.985 275 V HN 0.943 nan 8.190 nan 0.000 0.438 276 M N 5.845 125.221 119.600 -0.373 0.000 2.243 276 M HA 0.601 5.081 4.480 0.000 0.000 0.324 276 M C -1.627 174.423 176.300 -0.417 0.000 1.031 276 M CA -0.533 54.498 55.300 -0.448 0.000 0.949 276 M CB 1.397 33.763 32.600 -0.390 0.000 1.615 276 M HN 0.512 nan 8.290 nan 0.000 0.430 277 L N 5.534 126.462 121.223 -0.492 0.000 2.309 277 L HA 0.489 4.829 4.340 0.000 0.000 0.282 277 L C 0.523 177.146 176.870 -0.412 0.000 1.036 277 L CA -0.754 53.805 54.840 -0.469 0.000 0.806 277 L CB 1.182 42.791 42.059 -0.750 0.000 1.220 277 L HN 0.918 nan 8.230 nan 0.000 0.429 278 N N 1.768 120.252 118.700 -0.360 0.000 1.347 278 N HA -0.380 4.360 4.740 0.000 0.000 0.141 278 N C 1.004 176.071 175.510 -0.740 0.000 0.677 278 N CA 1.493 54.097 53.050 -0.743 0.000 1.016 278 N CB -0.637 37.228 38.487 -1.036 0.000 1.268 278 N HN 0.840 nan 8.380 nan 0.000 0.487 279 Q N 0.178 119.438 119.800 -0.900 0.000 2.540 279 Q HA -0.285 4.055 4.340 0.000 0.000 0.186 279 Q C -0.411 175.551 176.000 -0.064 0.000 2.876 279 Q CA 2.679 58.251 55.803 -0.386 0.000 0.213 279 Q CB -0.750 27.811 28.738 -0.295 0.000 0.199 279 Q HN 0.917 nan 8.270 nan 0.000 0.403 280 R N -0.172 120.389 120.500 0.102 0.000 2.564 280 R HA 0.871 5.211 4.340 0.000 0.000 0.284 280 R C -0.896 175.668 176.300 0.439 0.000 1.031 280 R CA -0.049 56.238 56.100 0.312 0.000 0.904 280 R CB 2.022 32.416 30.300 0.158 0.000 1.199 280 R HN 0.235 nan 8.270 nan 0.000 0.443 281 A N 3.603 126.630 122.820 0.345 0.000 2.337 281 A HA 0.530 4.850 4.320 0.000 0.000 0.329 281 A C 0.860 178.440 177.584 -0.006 0.000 1.146 281 A CA -1.161 50.967 52.037 0.152 0.000 0.800 281 A CB 0.686 19.596 19.000 -0.151 0.000 1.220 281 A HN 0.983 nan 8.150 nan 0.000 0.472 282 I N -1.127 119.366 120.570 -0.128 0.000 2.628 282 I HA 0.335 4.505 4.170 0.000 0.000 0.255 282 I C 0.985 177.000 176.117 -0.169 0.000 1.119 282 I CA 0.254 61.453 61.300 -0.170 0.000 1.448 282 I CB -0.076 37.754 38.000 -0.284 0.000 1.133 282 I HN 0.537 nan 8.210 nan 0.000 0.438 283 R N 0.594 120.967 120.500 -0.211 0.000 2.832 283 R HA 0.640 4.980 4.340 0.000 0.000 0.271 283 R C 0.960 177.175 176.300 -0.143 0.000 0.996 283 R CA 0.199 56.203 56.100 -0.161 0.000 0.977 283 R CB 1.824 32.022 30.300 -0.170 0.000 1.168 283 R HN 0.176 nan 8.270 nan 0.000 0.482 284 A N 1.260 124.013 122.820 -0.112 0.000 2.019 284 A HA -0.174 4.146 4.320 0.000 0.000 0.219 284 A C 1.159 178.678 177.584 -0.109 0.000 1.164 284 A CA 1.872 53.844 52.037 -0.109 0.000 0.644 284 A CB -0.397 18.555 19.000 -0.081 0.000 0.805 284 A HN 0.872 nan 8.150 nan 0.000 0.449 285 D N -0.938 119.410 120.400 -0.086 0.000 2.355 285 D HA -0.012 4.628 4.640 0.000 0.000 0.218 285 D C -0.014 176.260 176.300 -0.044 0.000 1.004 285 D CA 0.606 54.573 54.000 -0.056 0.000 0.880 285 D CB -0.899 39.883 40.800 -0.030 0.000 0.911 285 D HN 0.168 nan 8.370 nan 0.000 0.528 286 T N 0.525 115.031 114.554 -0.080 0.000 2.727 286 T HA 0.241 4.591 4.350 0.000 0.000 0.295 286 T C 0.844 175.465 174.700 -0.130 0.000 0.915 286 T CA -0.271 61.814 62.100 -0.025 0.000 1.066 286 T CB 1.353 70.200 68.868 -0.034 0.000 0.891 286 T HN -0.050 nan 8.240 nan 0.000 0.516 287 S N 2.375 118.024 115.700 -0.084 0.000 2.497 287 S HA 0.232 4.702 4.470 0.000 0.000 0.218 287 S C -0.298 173.986 174.600 -0.527 0.000 1.023 287 S CA 0.112 58.058 58.200 -0.424 0.000 0.913 287 S CB 0.224 63.147 63.200 -0.461 0.000 0.800 287 S HN 0.699 nan 8.310 nan 0.000 0.505 288 Y N -0.408 120.136 120.300 0.407 0.000 2.562 288 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 288 Y C -0.548 175.686 175.900 0.555 0.000 1.045 288 Y CA -1.367 57.035 58.100 0.504 0.000 1.028 288 Y CB 1.219 39.866 38.460 0.312 0.000 1.297 288 Y HN -0.081 nan 8.280 nan 0.000 0.463 289 C N 3.009 122.627 119.300 0.529 0.000 2.609 289 C HA 0.729 5.189 4.460 0.000 0.000 0.313 289 C C -0.604 174.430 174.990 0.073 0.000 1.175 289 C CA -1.022 58.166 59.018 0.282 0.000 1.434 289 C CB 0.726 28.615 27.740 0.249 0.000 2.005 289 C HN 0.669 nan 8.230 nan 0.000 0.471 290 I N 2.621 123.204 120.570 0.021 0.000 2.439 290 I HA 0.461 4.631 4.170 0.000 0.000 0.283 290 I C -0.221 175.806 176.117 -0.150 0.000 1.023 290 I CA -0.365 60.900 61.300 -0.058 0.000 1.100 290 I CB 1.028 39.087 38.000 0.098 0.000 1.238 290 I HN 0.564 nan 8.210 nan 0.000 0.445 291 R N 6.982 127.364 120.500 -0.196 0.000 2.343 291 R HA 0.678 5.018 4.340 0.000 0.000 0.320 291 R C -1.014 175.157 176.300 -0.214 0.000 0.956 291 R CA -0.652 55.335 56.100 -0.188 0.000 0.836 291 R CB 2.097 32.301 30.300 -0.159 0.000 1.151 291 R HN 0.543 nan 8.270 nan 0.000 0.450 292 I N 2.325 122.780 120.570 -0.192 0.000 2.382 292 I HA 0.248 4.418 4.170 0.000 0.000 0.286 292 I C -0.270 175.619 176.117 -0.379 0.000 1.002 292 I CA -0.490 60.579 61.300 -0.385 0.000 1.135 292 I CB 2.248 39.980 38.000 -0.447 0.000 1.288 292 I HN 0.417 nan 8.210 nan 0.000 0.448 293 T N 5.268 119.562 114.554 -0.433 0.000 2.772 293 T HA 0.342 4.692 4.350 0.000 0.000 0.288 293 T C -0.622 173.817 174.700 -0.435 0.000 0.994 293 T CA -0.410 61.525 62.100 -0.276 0.000 0.951 293 T CB 0.677 69.441 68.868 -0.173 0.000 0.933 293 T HN 0.334 nan 8.240 nan 0.000 0.447 294 W N 3.190 124.240 121.300 -0.416 0.000 2.365 294 W HA 0.543 5.203 4.660 0.000 0.000 0.316 294 W C 0.534 176.709 176.519 -0.573 0.000 1.164 294 W CA -0.707 56.327 57.345 -0.518 0.000 1.204 294 W CB 1.297 30.289 29.460 -0.779 0.000 1.213 294 W HN 0.691 nan 8.180 nan 0.000 0.539 295 S N 2.484 118.129 115.700 -0.092 0.000 2.550 295 S HA 0.754 5.224 4.470 0.000 0.000 0.270 295 S C -1.547 173.138 174.600 0.141 0.000 1.145 295 S CA -0.900 57.222 58.200 -0.131 0.000 0.852 295 S CB 1.908 65.017 63.200 -0.151 0.000 1.119 295 S HN 0.524 nan 8.310 nan 0.000 0.465 296 W N 0.718 122.029 121.300 0.017 0.000 3.167 296 W HA 0.814 5.474 4.660 0.000 0.000 0.324 296 W C -1.624 174.933 176.519 0.064 0.000 1.230 296 W CA -0.726 56.652 57.345 0.055 0.000 1.184 296 W CB 1.136 30.725 29.460 0.214 0.000 1.414 296 W HN 0.758 nan 8.180 nan 0.000 0.551 297 N N 1.917 120.781 118.700 0.275 0.000 2.621 297 N HA 0.443 5.183 4.740 0.000 0.000 0.271 297 N C -1.366 174.266 175.510 0.204 0.000 1.181 297 N CA -0.096 53.059 53.050 0.175 0.000 0.805 297 N CB 1.261 39.779 38.487 0.052 0.000 1.351 297 N HN 0.694 nan 8.380 nan 0.000 0.539 298 T N -1.755 112.980 114.554 0.301 0.000 2.887 298 T HA 0.583 4.933 4.350 0.000 0.000 0.292 298 T C 1.247 176.061 174.700 0.191 0.000 1.087 298 T CA -0.432 61.809 62.100 0.235 0.000 1.009 298 T CB 1.276 70.337 68.868 0.321 0.000 1.203 298 T HN 0.163 nan 8.240 nan 0.000 0.518 299 G N -0.161 108.722 108.800 0.137 0.000 2.422 299 G HA2 0.113 4.073 3.960 0.000 0.000 0.218 299 G HA3 0.113 4.073 3.960 0.000 0.000 0.218 299 G C 0.080 175.048 174.900 0.114 0.000 1.140 299 G CA 0.500 45.662 45.100 0.105 0.000 0.775 299 G HN 0.800 nan 8.290 nan 0.000 0.545 300 D N -0.523 119.965 120.400 0.146 0.000 2.738 300 D HA 0.520 5.160 4.640 0.000 0.000 0.237 300 D C -0.238 176.144 176.300 0.136 0.000 1.123 300 D CA -0.362 53.708 54.000 0.117 0.000 0.856 300 D CB 2.215 43.066 40.800 0.084 0.000 1.552 300 D HN 0.172 nan 8.370 nan 0.000 0.480 301 A N 2.412 125.261 122.820 0.049 0.000 2.425 301 A HA 0.321 4.641 4.320 0.000 0.000 0.242 301 A C -1.408 175.995 177.584 -0.301 0.000 1.077 301 A CA -0.673 51.327 52.037 -0.062 0.000 0.781 301 A CB 0.084 19.048 19.000 -0.061 0.000 1.020 301 A HN 0.324 nan 8.150 nan 0.000 0.494 302 P HA -0.095 nan 4.420 nan 0.000 0.216 302 P C 0.189 177.292 177.300 -0.329 0.000 1.150 302 P CA 1.438 64.015 63.100 -0.871 0.000 0.843 302 P CB 0.210 31.089 31.700 -1.368 0.000 0.787 303 E N -1.872 118.158 120.200 -0.284 0.000 2.433 303 E HA 0.555 4.905 4.350 0.000 0.000 0.273 303 E C 0.040 176.554 176.600 -0.145 0.000 0.950 303 E CA -0.786 55.520 56.400 -0.156 0.000 0.796 303 E CB 1.548 31.168 29.700 -0.134 0.000 1.330 303 E HN -0.096 nan 8.360 nan 0.000 0.455 304 G N -0.233 108.503 108.800 -0.106 0.000 2.521 304 G HA2 0.202 4.162 3.960 0.000 0.000 0.323 304 G HA3 0.202 4.162 3.960 0.000 0.000 0.323 304 G C 0.473 175.309 174.900 -0.107 0.000 1.211 304 G CA -0.197 44.839 45.100 -0.107 0.000 0.979 304 G HN 0.350 nan 8.290 nan 0.000 0.490 305 Q N -1.041 118.694 119.800 -0.109 0.000 2.152 305 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 305 Q C 2.664 178.628 176.000 -0.060 0.000 0.985 305 Q CA 2.123 57.871 55.803 -0.093 0.000 0.863 305 Q CB -0.168 28.521 28.738 -0.081 0.000 0.904 305 Q HN 0.718 nan 8.270 nan 0.000 0.422 306 T N -2.958 111.566 114.554 -0.050 0.000 3.067 306 T HA 0.033 4.383 4.350 0.000 0.000 0.257 306 T C 1.807 176.489 174.700 -0.030 0.000 1.105 306 T CA 0.746 62.826 62.100 -0.034 0.000 1.104 306 T CB 0.120 68.972 68.868 -0.027 0.000 0.925 306 T HN 0.240 nan 8.240 nan 0.000 0.498 307 S N 0.803 116.481 115.700 -0.037 0.000 2.503 307 S HA 0.582 5.052 4.470 0.000 0.000 0.215 307 S C 1.109 175.694 174.600 -0.025 0.000 1.003 307 S CA -0.145 58.037 58.200 -0.030 0.000 0.910 307 S CB -0.291 62.889 63.200 -0.033 0.000 0.790 307 S HN 0.720 nan 8.310 nan 0.000 0.514 308 A N 1.931 124.729 122.820 -0.037 0.000 2.462 308 A HA 0.549 4.869 4.320 0.000 0.000 0.243 308 A C 1.135 178.715 177.584 -0.006 0.000 1.076 308 A CA 0.332 52.351 52.037 -0.030 0.000 0.773 308 A CB 0.221 19.181 19.000 -0.067 0.000 1.010 308 A HN 0.623 nan 8.150 nan 0.000 0.493 309 T N -1.253 113.314 114.554 0.021 0.000 3.349 309 T HA 0.351 4.701 4.350 0.000 0.000 0.169 309 T C 0.350 175.075 174.700 0.041 0.000 0.938 309 T CA 0.670 62.785 62.100 0.025 0.000 1.017 309 T CB 0.035 68.916 68.868 0.022 0.000 1.476 309 T HN 0.565 nan 8.240 nan 0.000 0.327 310 T N 3.126 117.725 114.554 0.075 0.000 2.812 310 T HA 0.643 4.994 4.350 0.000 0.000 0.282 310 T C -1.193 173.602 174.700 0.157 0.000 0.990 310 T CA -0.542 61.616 62.100 0.096 0.000 0.960 310 T CB 1.731 70.652 68.868 0.089 0.000 0.948 310 T HN 0.448 nan 8.240 nan 0.000 0.438 311 L N 5.697 126.981 121.223 0.102 0.000 2.407 311 L HA 0.473 4.814 4.340 0.000 0.000 0.282 311 L C -0.877 176.122 176.870 0.215 0.000 1.110 311 L CA 0.078 54.955 54.840 0.062 0.000 0.863 311 L CB -0.427 41.486 42.059 -0.244 0.000 1.207 311 L HN 0.426 nan 8.230 nan 0.000 0.454 312 V N 4.062 124.164 119.914 0.313 0.000 2.495 312 V HA 0.565 4.685 4.120 0.000 0.000 0.298 312 V C 0.286 176.564 176.094 0.307 0.000 1.031 312 V CA -0.424 62.037 62.300 0.267 0.000 0.871 312 V CB 2.026 33.964 31.823 0.192 0.000 0.988 312 V HN 0.836 nan 8.190 nan 0.000 0.432 313 T N 0.915 115.633 114.554 0.273 0.000 2.902 313 T HA 0.571 4.922 4.350 0.000 0.000 0.283 313 T C 0.223 175.066 174.700 0.239 0.000 1.009 313 T CA -0.433 61.839 62.100 0.287 0.000 1.051 313 T CB 1.500 70.530 68.868 0.271 0.000 0.999 313 T HN 0.834 nan 8.240 nan 0.000 0.474 314 S N 2.452 118.273 115.700 0.200 0.000 2.585 314 S HA 0.388 4.859 4.470 0.000 0.000 0.273 314 S C -2.655 172.001 174.600 0.093 0.000 1.339 314 S CA -1.147 57.100 58.200 0.078 0.000 1.028 314 S CB -0.409 62.871 63.200 0.134 0.000 0.906 314 S HN 0.612 nan 8.310 nan 0.000 0.528 315 P HA 0.185 nan 4.420 nan 0.000 0.265 315 P C -1.009 176.363 177.300 0.120 0.000 1.193 315 P CA -0.007 62.981 63.100 -0.187 0.000 0.765 315 P CB 0.034 31.422 31.700 -0.521 0.000 0.823 316 F N 3.400 123.371 119.950 0.035 0.000 2.444 316 F HA 0.434 4.961 4.527 0.000 0.000 0.342 316 F C -0.465 175.410 175.800 0.124 0.000 1.121 316 F CA -0.339 57.738 58.000 0.128 0.000 0.997 316 F CB 0.968 40.079 39.000 0.186 0.000 1.130 316 F HN 0.078 nan 8.300 nan 0.000 0.454 317 T N 8.097 122.389 114.554 -0.437 0.000 2.779 317 T HA 0.584 4.934 4.350 0.000 0.000 0.280 317 T C -0.815 173.407 174.700 -0.797 0.000 0.987 317 T CA -0.206 61.607 62.100 -0.477 0.000 0.966 317 T CB 0.492 69.267 68.868 -0.155 0.000 0.933 317 T HN 0.455 nan 8.240 nan 0.000 0.442 318 F N 0.650 120.089 119.950 -0.851 0.000 2.640 318 F HA 0.863 5.390 4.527 0.000 0.000 0.324 318 F C -1.633 173.824 175.800 -0.572 0.000 1.077 318 F CA -1.742 55.910 58.000 -0.579 0.000 0.965 318 F CB 1.244 40.022 39.000 -0.369 0.000 1.351 318 F HN 0.389 nan 8.300 nan 0.000 0.487 319 Y N 0.413 120.760 120.300 0.077 0.000 2.499 319 Y HA 0.624 5.175 4.550 0.000 0.000 0.347 319 Y C -1.022 174.983 175.900 0.176 0.000 0.987 319 Y CA -1.144 56.932 58.100 -0.040 0.000 1.044 319 Y CB 2.086 40.533 38.460 -0.022 0.000 1.245 319 Y HN 0.694 nan 8.280 nan 0.000 0.461 320 Y N -0.941 119.487 120.300 0.214 0.000 2.581 320 Y HA 0.700 5.250 4.550 0.000 0.000 0.337 320 Y C -1.431 174.632 175.900 0.271 0.000 1.108 320 Y CA -2.166 56.088 58.100 0.258 0.000 1.033 320 Y CB 0.688 39.190 38.460 0.070 0.000 1.318 320 Y HN 0.481 nan 8.280 nan 0.000 0.459 321 I N 4.887 125.822 120.570 0.608 0.000 2.533 321 I HA 0.225 4.396 4.170 0.000 0.000 0.284 321 I C 0.501 176.871 176.117 0.421 0.000 1.109 321 I CA -0.206 61.295 61.300 0.334 0.000 1.412 321 I CB 0.447 38.533 38.000 0.145 0.000 1.396 321 I HN 0.707 nan 8.210 nan 0.000 0.543 322 R N 4.890 125.514 120.500 0.208 0.000 2.500 322 R HA 0.413 4.753 4.340 0.000 0.000 0.277 322 R C -0.311 176.057 176.300 0.114 0.000 1.026 322 R CA -0.777 55.437 56.100 0.191 0.000 1.058 322 R CB 1.130 31.441 30.300 0.019 0.000 1.078 322 R HN 0.471 nan 8.270 nan 0.000 0.509 323 E N 1.161 121.418 120.200 0.096 0.000 2.422 323 E HA -0.005 4.345 4.350 0.000 0.000 0.260 323 E C -0.764 175.844 176.600 0.014 0.000 1.108 323 E CA 0.078 56.521 56.400 0.071 0.000 0.943 323 E CB 0.668 30.395 29.700 0.045 0.000 0.961 323 E HN 0.462 nan 8.360 nan 0.000 0.443 324 D N 2.278 122.697 120.400 0.032 0.000 2.312 324 D HA 0.140 4.780 4.640 0.000 0.000 0.248 324 D C -0.353 175.954 176.300 0.012 0.000 1.086 324 D CA -0.284 53.719 54.000 0.006 0.000 0.948 324 D CB 0.742 41.550 40.800 0.014 0.000 1.162 324 D HN 0.436 nan 8.370 nan 0.000 0.446 325 D N 0.000 120.396 120.400 -0.007 0.000 6.856 325 D HA 0.000 4.640 4.640 0.000 0.000 0.175 325 D CA 0.000 54.004 54.000 0.007 0.000 0.868 325 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683