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 2cks_1_A DATA FIRST_RESID 126 DATA SEQUENCE GTPVERYGKV QVCGTQLCDE HGNPVQLRGM STHGIQWFDH CLTDSSLDAL DATA SEQUENCE AYDWKADIIR LSMYIQEDGY ETNPRGFTDR MHQLIDMATA RGLYVIVDWH DATA SEQUENCE ILTPGDPHYN LDRAKTFFAE IAQRHASKTN VLYEIANEPN GVSWASIKSY DATA SEQUENCE AEEVIPVIRQ RDPDSVIIVG TRGWSSLGVS EGSGPAEIAA NPVNASNIMY DATA SEQUENCE AFHFYAASHR DNYLNALREA SELFPVFVTE FGTETYTGDG ANDFQMADRY DATA SEQUENCE IDLMAERKIG WTKWNYSDDF RSGAVFQPGT CASGGPWSGS SLKASGQWVR DATA SEQUENCE SKLQS 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 4.332 3.960 0.619 0.000 0.244 126 G C 0.000 174.874 174.900 -0.044 0.000 0.946 126 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 127 T N -0.627 113.907 114.554 -0.033 0.000 2.813 127 T HA 0.470 5.191 4.350 0.619 0.000 0.297 127 T C -1.286 173.379 174.700 -0.058 0.000 1.036 127 T CA -0.764 61.325 62.100 -0.017 0.000 1.044 127 T CB 1.633 70.497 68.868 -0.007 0.000 0.993 127 T HN 0.140 nan 8.240 nan 0.000 0.535 128 P HA -0.107 nan 4.420 nan 0.000 0.215 128 P C 1.788 179.148 177.300 0.100 0.000 1.157 128 P CA 0.620 63.757 63.100 0.062 0.000 0.874 128 P CB -0.248 31.609 31.700 0.262 0.000 0.790 129 V N -0.105 119.751 119.914 -0.096 0.000 2.407 129 V HA -0.241 4.251 4.120 0.619 0.000 0.248 129 V C 2.249 178.313 176.094 -0.049 0.000 1.055 129 V CA 1.886 64.026 62.300 -0.267 0.000 1.049 129 V CB -1.217 30.333 31.823 -0.455 0.000 0.662 129 V HN 0.181 nan 8.190 nan 0.000 0.455 130 E N -0.413 119.750 120.200 -0.062 0.000 2.150 130 E HA -0.146 4.575 4.350 0.619 0.000 0.193 130 E C 2.469 179.042 176.600 -0.046 0.000 0.985 130 E CA 0.829 57.206 56.400 -0.037 0.000 0.814 130 E CB -0.097 29.577 29.700 -0.043 0.000 0.752 130 E HN 0.513 nan 8.360 nan 0.000 0.466 131 R N -0.640 119.767 120.500 -0.155 0.000 2.119 131 R HA -0.040 4.672 4.340 0.619 0.000 0.222 131 R C 1.207 177.370 176.300 -0.228 0.000 1.088 131 R CA 0.943 56.865 56.100 -0.297 0.000 0.984 131 R CB 0.168 30.123 30.300 -0.576 0.000 0.884 131 R HN 0.241 nan 8.270 nan 0.000 0.447 132 Y N -0.935 119.474 120.300 0.180 0.000 2.498 132 Y HA 0.320 5.241 4.550 0.617 0.000 0.259 132 Y C 1.528 177.555 175.900 0.212 0.000 1.086 132 Y CA 0.145 58.359 58.100 0.191 0.000 1.287 132 Y CB 0.036 38.600 38.460 0.173 0.000 1.146 132 Y HN 0.191 nan 8.280 nan 0.000 0.523 133 G N 1.153 110.161 108.800 0.346 0.000 2.547 133 G HA2 -0.380 3.951 3.960 0.619 0.000 0.271 133 G HA3 -0.380 3.951 3.960 0.619 0.000 0.271 133 G C 0.098 175.164 174.900 0.277 0.000 1.209 133 G CA 0.018 45.262 45.100 0.241 0.000 0.959 133 G HN 0.252 nan 8.290 nan 0.000 0.563 134 K N 1.180 121.679 120.400 0.165 0.000 2.110 134 K HA 0.426 5.117 4.320 0.619 0.000 0.260 134 K C 1.052 177.719 176.600 0.112 0.000 1.126 134 K CA 0.044 56.413 56.287 0.137 0.000 1.005 134 K CB -0.389 32.154 32.500 0.072 0.000 1.336 134 K HN 0.980 nan 8.250 nan 0.000 0.369 135 V N 1.976 121.969 119.914 0.132 0.000 2.843 135 V HA 0.196 4.687 4.120 0.619 0.000 0.305 135 V C -0.256 175.852 176.094 0.023 0.000 1.065 135 V CA -0.252 62.068 62.300 0.033 0.000 1.116 135 V CB 1.177 32.940 31.823 -0.101 0.000 0.968 135 V HN 0.822 nan 8.190 nan 0.000 0.487 136 Q N 2.866 122.671 119.800 0.008 0.000 2.482 136 Q HA 0.499 5.211 4.340 0.619 0.000 0.286 136 Q C -1.438 174.570 176.000 0.013 0.000 1.007 136 Q CA -0.877 54.934 55.803 0.013 0.000 0.801 136 Q CB 1.701 30.448 28.738 0.015 0.000 1.455 136 Q HN 0.602 nan 8.270 nan 0.000 0.398 137 V N 0.941 120.868 119.914 0.022 0.000 2.585 137 V HA 0.193 4.684 4.120 0.619 0.000 0.296 137 V C 0.060 176.171 176.094 0.029 0.000 1.035 137 V CA -0.187 62.133 62.300 0.033 0.000 1.084 137 V CB 0.857 32.708 31.823 0.046 0.000 0.953 137 V HN 0.805 nan 8.190 nan 0.000 0.483 138 C N 5.824 125.142 119.300 0.030 0.000 2.383 138 C HA 0.725 5.556 4.460 0.619 0.000 0.330 138 C C 1.016 176.025 174.990 0.032 0.000 1.168 138 C CA 0.369 59.404 59.018 0.028 0.000 1.374 138 C CB -0.571 27.181 27.740 0.021 0.000 2.014 138 C HN 1.382 nan 8.230 nan 0.000 0.439 139 G N 5.212 114.035 108.800 0.037 0.000 2.574 139 G HA2 -0.306 4.025 3.960 0.619 0.000 0.301 139 G HA3 -0.306 4.025 3.960 0.619 0.000 0.301 139 G C 0.823 175.759 174.900 0.060 0.000 1.166 139 G CA 1.205 46.330 45.100 0.041 0.000 0.971 139 G HN 1.674 nan 8.290 nan 0.000 0.542 140 T N -1.236 113.348 114.554 0.050 0.000 3.134 140 T HA 0.586 5.307 4.350 0.619 0.000 0.260 140 T C 0.582 175.320 174.700 0.062 0.000 1.027 140 T CA 1.086 63.225 62.100 0.066 0.000 0.913 140 T CB 0.343 69.224 68.868 0.020 0.000 1.046 140 T HN 0.762 nan 8.240 nan 0.000 0.553 141 Q N 0.255 120.085 119.800 0.051 0.000 2.484 141 Q HA 0.646 5.358 4.340 0.619 0.000 0.285 141 Q C -1.676 174.350 176.000 0.043 0.000 1.097 141 Q CA -1.279 54.548 55.803 0.040 0.000 0.802 141 Q CB 2.355 31.100 28.738 0.011 0.000 1.444 141 Q HN 0.207 nan 8.270 nan 0.000 0.429 142 L N 0.788 122.033 121.223 0.035 0.000 2.305 142 L HA 0.423 5.134 4.340 0.619 0.000 0.281 142 L C -1.350 175.501 176.870 -0.032 0.000 1.085 142 L CA 0.150 54.999 54.840 0.015 0.000 0.813 142 L CB 0.773 42.853 42.059 0.034 0.000 1.157 142 L HN 0.722 nan 8.230 nan 0.000 0.436 143 C N 2.874 122.156 119.300 -0.030 0.000 2.779 143 C HA 0.594 5.426 4.460 0.619 0.000 0.314 143 C C -0.308 174.666 174.990 -0.027 0.000 1.231 143 C CA -0.992 58.006 59.018 -0.034 0.000 1.652 143 C CB 1.599 29.339 27.740 0.000 0.000 2.198 143 C HN 0.918 nan 8.230 nan 0.000 0.483 144 D N 0.181 120.582 120.400 0.002 0.000 2.380 144 D HA 0.056 5.067 4.640 0.619 0.000 0.254 144 D C 0.869 177.222 176.300 0.088 0.000 1.288 144 D CA -0.353 53.704 54.000 0.095 0.000 1.008 144 D CB 0.257 41.200 40.800 0.238 0.000 1.099 144 D HN 0.813 nan 8.370 nan 0.000 0.537 145 E N -1.631 118.629 120.200 0.100 0.000 2.511 145 E HA -0.154 4.567 4.350 0.619 0.000 0.196 145 E C 0.325 176.746 176.600 -0.298 0.000 1.066 145 E CA 0.579 56.937 56.400 -0.070 0.000 0.871 145 E CB -0.365 29.283 29.700 -0.086 0.000 0.863 145 E HN 0.464 nan 8.360 nan 0.000 0.520 146 H N -0.311 118.798 119.070 0.066 0.000 2.581 146 H HA 0.232 5.160 4.556 0.620 0.000 0.275 146 H C 0.891 176.244 175.328 0.041 0.000 1.126 146 H CA 0.247 56.326 56.048 0.051 0.000 1.097 146 H CB 1.417 31.212 29.762 0.055 0.000 1.626 146 H HN 0.411 nan 8.280 nan 0.000 0.565 147 G N 1.654 110.511 108.800 0.094 0.000 2.159 147 G HA2 -0.276 4.056 3.960 0.619 0.000 0.256 147 G HA3 -0.276 4.056 3.960 0.619 0.000 0.256 147 G C -0.161 174.775 174.900 0.060 0.000 0.977 147 G CA -0.083 45.054 45.100 0.062 0.000 0.652 147 G HN 0.405 nan 8.290 nan 0.000 0.531 148 N N 2.066 120.813 118.700 0.079 0.000 2.422 148 N HA 0.498 5.610 4.740 0.619 0.000 0.264 148 N C -2.672 172.845 175.510 0.012 0.000 1.063 148 N CA -1.418 51.665 53.050 0.054 0.000 0.959 148 N CB 1.209 39.745 38.487 0.081 0.000 1.087 148 N HN 0.075 nan 8.380 nan 0.000 0.483 149 P HA -0.064 nan 4.420 nan 0.000 0.264 149 P C -0.828 176.415 177.300 -0.094 0.000 1.183 149 P CA 0.080 63.156 63.100 -0.041 0.000 0.763 149 P CB 0.712 32.396 31.700 -0.027 0.000 0.807 150 V N 3.797 123.611 119.914 -0.166 0.000 2.789 150 V HA 0.349 4.841 4.120 0.619 0.000 0.311 150 V C -0.923 175.011 176.094 -0.267 0.000 1.073 150 V CA -0.657 61.450 62.300 -0.321 0.000 0.921 150 V CB 1.983 33.422 31.823 -0.641 0.000 1.009 150 V HN 0.404 nan 8.190 nan 0.000 0.426 151 Q N 5.566 125.207 119.800 -0.265 0.000 2.400 151 Q HA 0.516 5.227 4.340 0.619 0.000 0.255 151 Q C -1.572 174.265 176.000 -0.271 0.000 1.008 151 Q CA -0.550 55.118 55.803 -0.225 0.000 0.841 151 Q CB 1.291 29.932 28.738 -0.162 0.000 1.220 151 Q HN 0.774 nan 8.270 nan 0.000 0.474 152 L N 4.707 125.788 121.223 -0.236 0.000 2.265 152 L HA 0.516 5.228 4.340 0.619 0.000 0.288 152 L C -0.088 176.616 176.870 -0.277 0.000 1.058 152 L CA -0.305 54.437 54.840 -0.164 0.000 0.809 152 L CB 0.861 42.900 42.059 -0.034 0.000 1.179 152 L HN 0.488 nan 8.230 nan 0.000 0.429 153 R N 2.330 122.588 120.500 -0.403 0.000 2.599 153 R HA 0.846 5.557 4.340 0.619 0.000 0.295 153 R C -0.020 176.026 176.300 -0.424 0.000 0.963 153 R CA -0.604 54.981 56.100 -0.859 0.000 0.883 153 R CB 2.287 31.749 30.300 -1.397 0.000 1.171 153 R HN 0.799 nan 8.270 nan 0.000 0.450 154 G N 1.518 110.167 108.800 -0.252 0.000 2.529 154 G HA2 0.385 4.716 3.960 0.619 0.000 0.238 154 G HA3 0.385 4.716 3.960 0.619 0.000 0.238 154 G C -1.659 173.381 174.900 0.234 0.000 1.207 154 G CA -0.541 44.581 45.100 0.036 0.000 0.928 154 G HN 0.221 nan 8.290 nan 0.000 0.495 155 M N 0.654 120.321 119.600 0.112 0.000 2.518 155 M HA 0.627 5.479 4.480 0.619 0.000 0.300 155 M C -0.367 175.971 176.300 0.065 0.000 1.175 155 M CA -0.804 54.549 55.300 0.088 0.000 0.890 155 M CB 1.579 34.107 32.600 -0.120 0.000 1.710 155 M HN 0.519 nan 8.290 nan 0.000 0.453 156 S N 1.248 117.013 115.700 0.108 0.000 2.508 156 S HA 0.542 5.383 4.470 0.619 0.000 0.284 156 S C 0.233 174.841 174.600 0.012 0.000 1.192 156 S CA -0.389 57.888 58.200 0.128 0.000 1.070 156 S CB 0.675 64.063 63.200 0.314 0.000 1.004 156 S HN 0.769 nan 8.310 nan 0.000 0.493 157 T N 2.296 116.865 114.554 0.026 0.000 2.802 157 T HA 0.224 4.946 4.350 0.619 0.000 0.305 157 T C 0.319 174.925 174.700 -0.156 0.000 1.053 157 T CA -0.063 62.032 62.100 -0.008 0.000 1.058 157 T CB 0.213 69.122 68.868 0.068 0.000 0.988 157 T HN 0.805 nan 8.240 nan 0.000 0.539 158 H N -0.433 118.438 119.070 -0.330 0.000 2.344 158 H HA 0.501 5.426 4.556 0.615 0.000 0.333 158 H C 1.295 176.705 175.328 0.137 0.000 1.607 158 H CA -0.518 55.294 56.048 -0.392 0.000 1.455 158 H CB 0.216 29.671 29.762 -0.511 0.000 1.716 158 H HN 0.977 nan 8.280 nan 0.000 0.646 159 G N 0.650 109.916 108.800 0.776 0.000 2.340 159 G HA2 0.094 4.425 3.960 0.619 0.000 0.245 159 G HA3 0.094 4.425 3.960 0.619 0.000 0.245 159 G C 1.155 176.200 174.900 0.242 0.000 1.294 159 G CA 0.156 45.515 45.100 0.430 0.000 0.896 159 G HN 0.742 nan 8.290 nan 0.000 0.522 160 I N 0.665 121.352 120.570 0.194 0.000 2.756 160 I HA -0.115 4.426 4.170 0.619 0.000 0.262 160 I C 2.186 178.391 176.117 0.147 0.000 1.225 160 I CA 0.959 62.371 61.300 0.187 0.000 1.472 160 I CB -0.003 38.117 38.000 0.199 0.000 1.094 160 I HN 0.560 nan 8.210 nan 0.000 0.454 161 Q N 0.667 120.502 119.800 0.059 0.000 2.369 161 Q HA -0.151 4.560 4.340 0.619 0.000 0.206 161 Q C 1.208 177.108 176.000 -0.166 0.000 0.963 161 Q CA 1.239 57.023 55.803 -0.032 0.000 0.894 161 Q CB -0.289 28.310 28.738 -0.232 0.000 0.965 161 Q HN 0.756 nan 8.270 nan 0.000 0.475 162 W N -0.929 120.296 121.300 -0.125 0.000 2.866 162 W HA 0.304 5.345 4.660 0.634 0.000 0.258 162 W C 0.353 176.472 176.519 -0.667 0.000 1.183 162 W CA -0.392 56.668 57.345 -0.475 0.000 1.451 162 W CB 0.194 29.220 29.460 -0.724 0.000 0.959 162 W HN 0.006 nan 8.180 nan 0.000 0.622 163 F N 0.540 120.619 119.950 0.215 0.000 2.835 163 F HA 0.172 5.067 4.527 0.613 0.000 0.342 163 F C 1.258 177.063 175.800 0.009 0.000 1.202 163 F CA -0.635 57.401 58.000 0.062 0.000 1.240 163 F CB -0.189 38.783 39.000 -0.045 0.000 1.005 163 F HN -0.297 nan 8.300 nan 0.000 0.507 164 D N 0.429 120.951 120.400 0.204 0.000 2.178 164 D HA -0.213 4.799 4.640 0.619 0.000 0.201 164 D C 2.438 178.810 176.300 0.121 0.000 0.980 164 D CA 1.594 55.674 54.000 0.133 0.000 0.842 164 D CB -0.018 40.834 40.800 0.086 0.000 0.948 164 D HN 0.444 nan 8.370 nan 0.000 0.472 165 H N -1.060 118.047 119.070 0.062 0.000 2.545 165 H HA 0.001 4.929 4.556 0.619 0.000 0.282 165 H C 1.541 176.923 175.328 0.091 0.000 1.020 165 H CA 0.790 56.876 56.048 0.062 0.000 1.243 165 H CB -1.106 28.685 29.762 0.049 0.000 1.377 165 H HN 0.247 nan 8.280 nan 0.000 0.581 166 C N 1.160 120.315 119.300 -0.241 0.000 2.562 166 C HA 0.253 5.085 4.460 0.619 0.000 0.266 166 C C 1.277 176.180 174.990 -0.145 0.000 1.382 166 C CA -0.336 58.581 59.018 -0.170 0.000 1.742 166 C CB -0.864 26.795 27.740 -0.135 0.000 1.812 166 C HN 0.336 nan 8.230 nan 0.000 0.559 167 L N 2.264 123.445 121.223 -0.069 0.000 2.335 167 L HA 0.367 5.079 4.340 0.619 0.000 0.268 167 L C 0.321 177.149 176.870 -0.069 0.000 1.037 167 L CA 0.293 55.093 54.840 -0.068 0.000 0.895 167 L CB 0.186 42.239 42.059 -0.010 0.000 1.266 167 L HN 0.266 nan 8.230 nan 0.000 0.439 168 T N -4.085 110.392 114.554 -0.128 0.000 2.888 168 T HA 0.231 4.953 4.350 0.619 0.000 0.288 168 T C 0.640 175.279 174.700 -0.102 0.000 1.063 168 T CA -0.680 61.376 62.100 -0.074 0.000 1.010 168 T CB 2.350 71.210 68.868 -0.013 0.000 1.214 168 T HN 0.307 nan 8.240 nan 0.000 0.533 169 D N 0.542 120.917 120.400 -0.042 0.000 2.126 169 D HA -0.183 4.829 4.640 0.619 0.000 0.190 169 D C 2.052 178.320 176.300 -0.054 0.000 1.001 169 D CA 2.194 56.174 54.000 -0.033 0.000 0.841 169 D CB -0.380 40.430 40.800 0.017 0.000 0.949 169 D HN 0.506 nan 8.370 nan 0.000 0.446 170 S N -0.766 114.932 115.700 -0.004 0.000 2.356 170 S HA -0.158 4.683 4.470 0.619 0.000 0.223 170 S C 2.161 176.595 174.600 -0.276 0.000 1.032 170 S CA 2.242 60.481 58.200 0.065 0.000 1.005 170 S CB -0.468 62.934 63.200 0.337 0.000 0.867 170 S HN 0.471 nan 8.310 nan 0.000 0.449 171 S N 1.130 116.403 115.700 -0.713 0.000 2.406 171 S HA 0.076 4.917 4.470 0.619 0.000 0.228 171 S C 1.912 176.130 174.600 -0.637 0.000 1.020 171 S CA 0.943 58.279 58.200 -1.439 0.000 0.965 171 S CB -0.681 61.540 63.200 -1.631 0.000 0.798 171 S HN 0.540 nan 8.310 nan 0.000 0.488 172 L N 1.084 122.057 121.223 -0.416 0.000 2.131 172 L HA 0.001 4.712 4.340 0.619 0.000 0.206 172 L C 2.286 178.903 176.870 -0.422 0.000 1.087 172 L CA 1.167 55.786 54.840 -0.368 0.000 0.767 172 L CB -0.658 41.241 42.059 -0.267 0.000 0.917 172 L HN 0.215 nan 8.230 nan 0.000 0.441 173 D N 0.625 120.805 120.400 -0.367 0.000 2.117 173 D HA -0.168 4.844 4.640 0.619 0.000 0.197 173 D C 2.244 178.330 176.300 -0.356 0.000 0.987 173 D CA 1.520 55.232 54.000 -0.481 0.000 0.829 173 D CB -0.035 40.724 40.800 -0.069 0.000 0.961 173 D HN 0.281 nan 8.370 nan 0.000 0.460 174 A N 0.620 123.339 122.820 -0.169 0.000 1.877 174 A HA -0.148 4.543 4.320 0.619 0.000 0.216 174 A C 2.146 179.692 177.584 -0.064 0.000 1.186 174 A CA 1.131 53.190 52.037 0.036 0.000 0.620 174 A CB -0.810 18.265 19.000 0.125 0.000 0.822 174 A HN 0.260 nan 8.150 nan 0.000 0.443 175 L N -0.392 120.603 121.223 -0.381 0.000 2.042 175 L HA -0.097 4.615 4.340 0.619 0.000 0.210 175 L C 2.589 179.323 176.870 -0.227 0.000 1.076 175 L CA 2.316 56.831 54.840 -0.541 0.000 0.749 175 L CB -0.686 40.843 42.059 -0.884 0.000 0.893 175 L HN 0.351 nan 8.230 nan 0.000 0.432 176 A N -1.673 120.960 122.820 -0.311 0.000 1.855 176 A HA -0.113 4.578 4.320 0.619 0.000 0.213 176 A C 2.098 179.681 177.584 -0.002 0.000 1.195 176 A CA 1.568 53.461 52.037 -0.240 0.000 0.610 176 A CB -0.873 17.828 19.000 -0.498 0.000 0.837 176 A HN 0.566 nan 8.150 nan 0.000 0.444 177 Y N -0.658 119.679 120.300 0.062 0.000 2.397 177 Y HA -0.020 4.904 4.550 0.623 0.000 0.292 177 Y C 1.875 177.854 175.900 0.132 0.000 1.115 177 Y CA 0.271 58.420 58.100 0.081 0.000 1.208 177 Y CB 0.190 38.690 38.460 0.068 0.000 1.046 177 Y HN 0.255 nan 8.280 nan 0.000 0.552 178 D N -1.069 119.536 120.400 0.342 0.000 2.369 178 D HA -0.070 4.942 4.640 0.619 0.000 0.231 178 D C 1.459 177.980 176.300 0.368 0.000 0.967 178 D CA 0.695 54.904 54.000 0.348 0.000 0.905 178 D CB -0.535 40.518 40.800 0.423 0.000 1.044 178 D HN 0.262 nan 8.370 nan 0.000 0.487 179 W N 1.690 123.055 121.300 0.108 0.000 2.519 179 W HA 0.059 5.094 4.660 0.625 0.000 0.266 179 W C 0.531 177.083 176.519 0.055 0.000 1.253 179 W CA 0.226 57.625 57.345 0.089 0.000 1.274 179 W CB 0.004 29.517 29.460 0.088 0.000 1.114 179 W HN -0.137 nan 8.180 nan 0.000 0.596 180 K N -1.371 119.188 120.400 0.264 0.000 3.129 180 K HA -0.182 4.509 4.320 0.619 0.000 0.273 180 K C 0.115 176.792 176.600 0.128 0.000 1.123 180 K CA 0.972 57.357 56.287 0.162 0.000 0.800 180 K CB -2.438 30.137 32.500 0.125 0.000 1.238 180 K HN 0.171 nan 8.250 nan 0.000 0.492 181 A N 0.898 123.791 122.820 0.122 0.000 2.498 181 A HA 0.151 4.842 4.320 0.619 0.000 0.239 181 A C 1.228 178.843 177.584 0.052 0.000 1.068 181 A CA 0.279 52.351 52.037 0.058 0.000 0.766 181 A CB 0.280 19.276 19.000 -0.006 0.000 1.003 181 A HN 0.213 nan 8.150 nan 0.000 0.497 182 D N 0.192 120.627 120.400 0.059 0.000 2.305 182 D HA 0.149 5.160 4.640 0.619 0.000 0.206 182 D C 0.263 176.687 176.300 0.206 0.000 0.974 182 D CA 1.174 55.270 54.000 0.159 0.000 0.871 182 D CB 0.297 41.194 40.800 0.161 0.000 0.947 182 D HN 0.532 nan 8.370 nan 0.000 0.516 183 I N -0.009 120.628 120.570 0.112 0.000 2.842 183 I HA 0.337 4.879 4.170 0.619 0.000 0.297 183 I C -2.033 174.108 176.117 0.039 0.000 1.380 183 I CA -0.865 60.511 61.300 0.127 0.000 1.018 183 I CB 2.926 41.031 38.000 0.175 0.000 1.311 183 I HN -0.300 nan 8.210 nan 0.000 0.439 184 I N 6.408 126.984 120.570 0.010 0.000 2.498 184 I HA 0.502 5.044 4.170 0.619 0.000 0.290 184 I C -1.037 175.086 176.117 0.010 0.000 1.032 184 I CA -0.673 60.607 61.300 -0.034 0.000 1.073 184 I CB 1.397 39.327 38.000 -0.117 0.000 1.251 184 I HN 0.653 nan 8.210 nan 0.000 0.426 185 R N 8.004 128.534 120.500 0.050 0.000 2.255 185 R HA 0.513 5.225 4.340 0.619 0.000 0.326 185 R C -1.668 174.687 176.300 0.093 0.000 0.986 185 R CA -0.606 55.546 56.100 0.087 0.000 0.847 185 R CB 0.920 31.314 30.300 0.156 0.000 1.111 185 R HN 0.674 nan 8.270 nan 0.000 0.452 186 L N 3.996 125.273 121.223 0.091 0.000 2.270 186 L HA 0.271 4.983 4.340 0.619 0.000 0.286 186 L C -0.262 176.697 176.870 0.148 0.000 1.059 186 L CA -0.369 54.533 54.840 0.103 0.000 0.839 186 L CB 1.606 43.713 42.059 0.081 0.000 1.221 186 L HN 0.609 nan 8.230 nan 0.000 0.431 187 S N 5.024 120.819 115.700 0.159 0.000 2.411 187 S HA 0.408 5.250 4.470 0.619 0.000 0.294 187 S C -0.137 174.531 174.600 0.113 0.000 1.115 187 S CA -0.370 57.918 58.200 0.146 0.000 1.071 187 S CB 0.792 64.080 63.200 0.148 0.000 0.967 187 S HN 0.561 nan 8.310 nan 0.000 0.488 188 M N 5.142 124.780 119.600 0.063 0.000 2.036 188 M HA 0.391 5.242 4.480 0.619 0.000 0.337 188 M C -1.526 174.686 176.300 -0.146 0.000 1.012 188 M CA -0.658 54.630 55.300 -0.020 0.000 0.962 188 M CB 0.318 32.857 32.600 -0.101 0.000 1.423 188 M HN 0.512 nan 8.290 nan 0.000 0.405 189 Y N 3.631 123.773 120.300 -0.264 0.000 2.550 189 Y HA -0.024 4.898 4.550 0.621 0.000 0.343 189 Y C 1.108 176.706 175.900 -0.504 0.000 1.245 189 Y CA 0.202 58.126 58.100 -0.293 0.000 1.462 189 Y CB 0.448 38.714 38.460 -0.323 0.000 1.340 189 Y HN 0.588 nan 8.280 nan 0.000 0.604 190 I N -0.289 120.073 120.570 -0.347 0.000 2.899 190 I HA 0.026 4.567 4.170 0.619 0.000 0.257 190 I C 0.840 176.844 176.117 -0.189 0.000 1.115 190 I CA 0.452 61.495 61.300 -0.427 0.000 1.451 190 I CB -0.984 36.637 38.000 -0.631 0.000 1.251 190 I HN 0.544 nan 8.210 nan 0.000 0.456 191 Q N 0.956 120.707 119.800 -0.082 0.000 2.214 191 Q HA 0.213 4.925 4.340 0.619 0.000 0.168 191 Q C -0.104 175.894 176.000 -0.003 0.000 1.047 191 Q CA -0.224 55.576 55.803 -0.004 0.000 1.102 191 Q CB 0.123 28.882 28.738 0.035 0.000 1.458 191 Q HN 0.144 nan 8.270 nan 0.000 0.561 192 E N 0.893 121.123 120.200 0.050 0.000 2.297 192 E HA -0.299 4.422 4.350 0.619 0.000 0.228 192 E C -0.994 175.545 176.600 -0.101 0.000 1.213 192 E CA 0.468 56.910 56.400 0.070 0.000 0.712 192 E CB -1.436 28.366 29.700 0.171 0.000 1.202 192 E HN 0.606 nan 8.360 nan 0.000 0.376 193 D N -3.310 117.054 120.400 -0.061 0.000 3.090 193 D HA -0.162 4.849 4.640 0.619 0.000 0.215 193 D C 0.707 176.892 176.300 -0.191 0.000 1.140 193 D CA 1.503 55.459 54.000 -0.073 0.000 0.937 193 D CB -1.384 39.425 40.800 0.016 0.000 1.108 193 D HN 0.567 nan 8.370 nan 0.000 0.420 194 G N -0.554 108.036 108.800 -0.350 0.000 2.829 194 G HA2 0.242 4.573 3.960 0.619 0.000 0.173 194 G HA3 0.242 4.573 3.960 0.619 0.000 0.173 194 G C 0.767 175.036 174.900 -1.052 0.000 1.476 194 G CA 0.156 44.817 45.100 -0.731 0.000 1.072 194 G HN 0.206 nan 8.290 nan 0.000 0.577 195 Y N 1.350 120.897 120.300 -1.255 0.000 2.139 195 Y HA -0.319 4.617 4.550 0.644 0.000 0.282 195 Y C 2.955 178.637 175.900 -0.363 0.000 1.179 195 Y CA 3.034 60.581 58.100 -0.922 0.000 1.161 195 Y CB -0.080 37.975 38.460 -0.675 0.000 0.970 195 Y HN 0.659 nan 8.280 nan 0.000 0.511 196 E N -0.844 119.287 120.200 -0.115 0.000 2.209 196 E HA -0.227 4.494 4.350 0.619 0.000 0.196 196 E C 1.810 178.368 176.600 -0.071 0.000 0.993 196 E CA 1.778 58.162 56.400 -0.028 0.000 0.819 196 E CB -0.759 28.972 29.700 0.050 0.000 0.745 196 E HN 0.613 nan 8.360 nan 0.000 0.477 197 T N -1.802 112.708 114.554 -0.072 0.000 3.023 197 T HA -0.075 4.647 4.350 0.619 0.000 0.266 197 T C 0.908 175.636 174.700 0.046 0.000 1.093 197 T CA 0.882 62.990 62.100 0.013 0.000 1.129 197 T CB 0.014 68.919 68.868 0.061 0.000 0.899 197 T HN 0.138 nan 8.240 nan 0.000 0.491 198 N N 0.800 119.534 118.700 0.057 0.000 2.884 198 N HA 0.294 5.406 4.740 0.619 0.000 0.211 198 N C -2.813 172.686 175.510 -0.018 0.000 1.442 198 N CA -1.537 51.553 53.050 0.067 0.000 0.757 198 N CB 1.145 39.707 38.487 0.125 0.000 1.461 198 N HN -0.084 nan 8.380 nan 0.000 0.557 199 P HA -0.156 nan 4.420 nan 0.000 0.216 199 P C 1.388 178.600 177.300 -0.145 0.000 1.153 199 P CA 1.165 63.852 63.100 -0.688 0.000 0.858 199 P CB 0.452 31.831 31.700 -0.535 0.000 0.789 200 R N -0.146 120.342 120.500 -0.019 0.000 2.073 200 R HA -0.057 4.655 4.340 0.619 0.000 0.234 200 R C 2.382 178.735 176.300 0.089 0.000 1.134 200 R CA 2.215 58.357 56.100 0.069 0.000 0.952 200 R CB -1.609 28.718 30.300 0.044 0.000 0.850 200 R HN 0.170 nan 8.270 nan 0.000 0.433 201 G N -1.057 107.763 108.800 0.034 0.000 2.402 201 G HA2 -0.224 4.107 3.960 0.619 0.000 0.216 201 G HA3 -0.224 4.107 3.960 0.619 0.000 0.216 201 G C 1.264 176.140 174.900 -0.040 0.000 1.162 201 G CA 0.674 45.753 45.100 -0.034 0.000 0.777 201 G HN 0.321 nan 8.290 nan 0.000 0.539 202 F N 1.404 121.364 119.950 0.017 0.000 2.146 202 F HA -0.017 4.873 4.527 0.606 0.000 0.298 202 F C 3.109 179.032 175.800 0.204 0.000 1.096 202 F CA 1.663 59.710 58.000 0.078 0.000 1.275 202 F CB -0.536 38.496 39.000 0.052 0.000 1.008 202 F HN 0.033 nan 8.300 nan 0.000 0.480 203 T N -0.813 114.014 114.554 0.455 0.000 2.746 203 T HA -0.175 4.546 4.350 0.619 0.000 0.267 203 T C 1.460 176.397 174.700 0.394 0.000 1.039 203 T CA 1.622 64.025 62.100 0.505 0.000 1.142 203 T CB -0.331 68.850 68.868 0.521 0.000 0.866 203 T HN 0.136 nan 8.240 nan 0.000 0.444 204 D N 0.589 121.189 120.400 0.334 0.000 2.144 204 D HA -0.054 4.957 4.640 0.619 0.000 0.199 204 D C 2.351 178.789 176.300 0.229 0.000 0.984 204 D CA 0.827 55.010 54.000 0.305 0.000 0.834 204 D CB -0.215 40.679 40.800 0.156 0.000 0.955 204 D HN 0.117 nan 8.370 nan 0.000 0.465 205 R N 0.434 121.024 120.500 0.149 0.000 2.092 205 R HA -0.047 4.664 4.340 0.619 0.000 0.231 205 R C 1.960 178.344 176.300 0.140 0.000 1.119 205 R CA 0.914 57.075 56.100 0.101 0.000 0.970 205 R CB -0.620 29.689 30.300 0.014 0.000 0.864 205 R HN 0.080 nan 8.270 nan 0.000 0.440 206 M N -0.285 119.427 119.600 0.187 0.000 2.132 206 M HA -0.118 4.734 4.480 0.619 0.000 0.263 206 M C 1.666 178.014 176.300 0.079 0.000 1.065 206 M CA 1.786 57.176 55.300 0.151 0.000 1.122 206 M CB -0.487 32.267 32.600 0.258 0.000 1.365 206 M HN 0.247 nan 8.290 nan 0.000 0.411 207 H N -0.490 118.689 119.070 0.181 0.000 2.319 207 H HA -0.194 4.766 4.556 0.673 0.000 0.299 207 H C 2.071 177.486 175.328 0.146 0.000 1.092 207 H CA 2.167 58.345 56.048 0.217 0.000 1.302 207 H CB -0.456 29.432 29.762 0.209 0.000 1.373 207 H HN 0.610 nan 8.280 nan 0.000 0.497 208 Q N 0.551 120.487 119.800 0.228 0.000 2.079 208 Q HA -0.097 4.614 4.340 0.619 0.000 0.200 208 Q C 2.448 178.497 176.000 0.082 0.000 0.974 208 Q CA 0.907 56.790 55.803 0.133 0.000 0.840 208 Q CB 0.053 28.848 28.738 0.095 0.000 0.898 208 Q HN 0.375 nan 8.270 nan 0.000 0.430 209 L N 0.110 121.372 121.223 0.064 0.000 2.109 209 L HA -0.146 4.566 4.340 0.619 0.000 0.207 209 L C 2.291 179.156 176.870 -0.009 0.000 1.086 209 L CA 0.619 55.472 54.840 0.022 0.000 0.760 209 L CB -0.230 41.845 42.059 0.028 0.000 0.910 209 L HN 0.294 nan 8.230 nan 0.000 0.437 210 I N -0.139 120.415 120.570 -0.027 0.000 2.179 210 I HA -0.298 4.244 4.170 0.619 0.000 0.242 210 I C 2.061 178.158 176.117 -0.034 0.000 1.088 210 I CA 1.241 62.478 61.300 -0.105 0.000 1.357 210 I CB -0.332 37.462 38.000 -0.343 0.000 1.051 210 I HN 0.255 nan 8.210 nan 0.000 0.409 211 D N 0.471 120.905 120.400 0.057 0.000 2.117 211 D HA -0.162 4.849 4.640 0.619 0.000 0.197 211 D C 2.306 178.621 176.300 0.024 0.000 0.987 211 D CA 1.377 55.422 54.000 0.075 0.000 0.829 211 D CB -0.178 40.690 40.800 0.113 0.000 0.961 211 D HN 0.308 nan 8.370 nan 0.000 0.460 212 M N 0.435 120.040 119.600 0.009 0.000 2.117 212 M HA -0.115 4.737 4.480 0.619 0.000 0.262 212 M C 2.307 178.576 176.300 -0.050 0.000 1.065 212 M CA 1.358 56.647 55.300 -0.018 0.000 1.114 212 M CB -0.153 32.432 32.600 -0.026 0.000 1.361 212 M HN -0.022 nan 8.290 nan 0.000 0.408 213 A N -0.142 122.640 122.820 -0.064 0.000 1.902 213 A HA -0.147 4.544 4.320 0.619 0.000 0.217 213 A C 2.168 179.700 177.584 -0.086 0.000 1.181 213 A CA 2.219 54.200 52.037 -0.092 0.000 0.623 213 A CB -1.158 17.787 19.000 -0.092 0.000 0.818 213 A HN 0.457 nan 8.150 nan 0.000 0.443 214 T N 0.341 114.856 114.554 -0.065 0.000 2.788 214 T HA 0.002 4.724 4.350 0.619 0.000 0.268 214 T C 1.945 176.620 174.700 -0.040 0.000 1.044 214 T CA 1.393 63.455 62.100 -0.063 0.000 1.139 214 T CB -0.347 68.504 68.868 -0.030 0.000 0.867 214 T HN 0.571 nan 8.240 nan 0.000 0.454 215 A N 0.881 123.691 122.820 -0.018 0.000 2.235 215 A HA 0.115 4.806 4.320 0.619 0.000 0.208 215 A C 1.935 179.535 177.584 0.027 0.000 1.172 215 A CA 0.510 52.551 52.037 0.008 0.000 0.786 215 A CB -0.247 18.764 19.000 0.018 0.000 0.804 215 A HN 0.396 nan 8.150 nan 0.000 0.479 216 R N -1.716 118.777 120.500 -0.013 0.000 2.565 216 R HA 0.297 5.008 4.340 0.619 0.000 0.347 216 R C 0.975 177.275 176.300 -0.000 0.000 1.010 216 R CA 0.471 56.565 56.100 -0.010 0.000 1.126 216 R CB 0.461 30.645 30.300 -0.194 0.000 1.331 216 R HN 0.531 nan 8.270 nan 0.000 0.552 217 G N 1.459 110.242 108.800 -0.028 0.000 2.147 217 G HA2 -0.270 4.062 3.960 0.619 0.000 0.244 217 G HA3 -0.270 4.062 3.960 0.619 0.000 0.244 217 G C -0.076 174.755 174.900 -0.115 0.000 1.005 217 G CA -0.068 44.997 45.100 -0.058 0.000 0.713 217 G HN 0.150 nan 8.290 nan 0.000 0.515 218 L N -0.315 120.829 121.223 -0.132 0.000 2.322 218 L HA 0.592 5.304 4.340 0.619 0.000 0.279 218 L C 0.829 177.581 176.870 -0.197 0.000 1.036 218 L CA -1.523 53.249 54.840 -0.113 0.000 0.807 218 L CB 0.799 42.806 42.059 -0.087 0.000 1.226 218 L HN 0.101 nan 8.230 nan 0.000 0.433 219 Y N 1.370 121.669 120.300 -0.002 0.000 2.457 219 Y HA 0.250 5.166 4.550 0.610 0.000 0.341 219 Y C 0.288 176.155 175.900 -0.055 0.000 1.240 219 Y CA -0.065 58.023 58.100 -0.019 0.000 1.437 219 Y CB 0.797 39.260 38.460 0.005 0.000 1.328 219 Y HN 0.148 nan 8.280 nan 0.000 0.588 220 V N 4.462 124.411 119.914 0.058 0.000 2.638 220 V HA 0.358 4.849 4.120 0.619 0.000 0.306 220 V C -0.412 175.642 176.094 -0.067 0.000 1.052 220 V CA -1.033 61.250 62.300 -0.029 0.000 0.885 220 V CB 1.762 33.533 31.823 -0.088 0.000 0.999 220 V HN 0.518 nan 8.190 nan 0.000 0.424 221 I N 4.358 124.894 120.570 -0.056 0.000 2.321 221 I HA 0.372 4.913 4.170 0.619 0.000 0.291 221 I C -0.309 175.812 176.117 0.006 0.000 0.998 221 I CA -0.779 60.480 61.300 -0.068 0.000 1.227 221 I CB 1.852 39.809 38.000 -0.073 0.000 1.368 221 I HN 0.285 nan 8.210 nan 0.000 0.466 222 V N 5.161 125.085 119.914 0.017 0.000 2.353 222 V HA 0.097 4.589 4.120 0.619 0.000 0.264 222 V C -0.136 176.160 176.094 0.337 0.000 1.049 222 V CA -0.229 62.173 62.300 0.171 0.000 0.896 222 V CB 1.011 32.949 31.823 0.191 0.000 1.025 222 V HN 0.653 nan 8.190 nan 0.000 0.475 223 D N 5.124 125.706 120.400 0.303 0.000 2.412 223 D HA 0.070 5.082 4.640 0.619 0.000 0.224 223 D C -0.226 176.280 176.300 0.344 0.000 1.093 223 D CA -0.558 53.645 54.000 0.338 0.000 0.850 223 D CB 0.635 41.613 40.800 0.296 0.000 1.046 223 D HN 0.615 nan 8.370 nan 0.000 0.507 224 W N 5.707 127.140 121.300 0.222 0.000 2.598 224 W HA 0.070 5.029 4.660 0.498 0.000 0.396 224 W C -0.604 175.938 176.519 0.039 0.000 1.142 224 W CA -0.381 57.007 57.345 0.071 0.000 1.568 224 W CB -0.025 29.605 29.460 0.284 0.000 1.637 224 W HN 0.575 nan 8.180 nan 0.000 0.417 225 H N 6.438 125.296 119.070 -0.353 0.000 2.680 225 H HA 0.150 5.068 4.556 0.603 0.000 0.224 225 H C 0.403 175.449 175.328 -0.469 0.000 1.866 225 H CA -0.360 55.474 56.048 -0.357 0.000 1.302 225 H CB -0.617 28.884 29.762 -0.436 0.000 1.709 225 H HN 0.385 nan 8.280 nan 0.000 0.537 226 I N 0.191 120.514 120.570 -0.411 0.000 2.696 226 I HA 0.154 4.695 4.170 0.619 0.000 0.284 226 I C 0.102 176.035 176.117 -0.308 0.000 1.129 226 I CA -0.066 61.045 61.300 -0.315 0.000 1.410 226 I CB 1.059 38.952 38.000 -0.177 0.000 1.399 226 I HN 0.429 nan 8.210 nan 0.000 0.579 227 L N 3.217 124.333 121.223 -0.178 0.000 1.906 227 L HA 0.391 5.103 4.340 0.619 0.000 0.169 227 L C 0.074 176.943 176.870 -0.001 0.000 1.261 227 L CA 0.880 55.678 54.840 -0.071 0.000 1.110 227 L CB 0.293 42.353 42.059 0.002 0.000 2.318 227 L HN 0.791 nan 8.230 nan 0.000 0.489 228 T N 2.461 117.020 114.554 0.009 0.000 2.965 228 T HA 0.583 5.305 4.350 0.619 0.000 0.306 228 T C -2.704 171.930 174.700 -0.108 0.000 0.991 228 T CA -0.843 61.246 62.100 -0.018 0.000 1.001 228 T CB 1.860 70.769 68.868 0.068 0.000 0.984 228 T HN -0.053 nan 8.240 nan 0.000 0.446 229 P HA 0.247 nan 4.420 nan 0.000 0.269 229 P C 1.027 178.212 177.300 -0.193 0.000 1.215 229 P CA -0.170 62.746 63.100 -0.306 0.000 0.780 229 P CB 0.538 31.833 31.700 -0.674 0.000 0.898 230 G N 0.500 109.202 108.800 -0.163 0.000 2.777 230 G HA2 -0.060 4.271 3.960 0.619 0.000 0.211 230 G HA3 -0.060 4.271 3.960 0.619 0.000 0.211 230 G C 0.176 174.966 174.900 -0.182 0.000 1.149 230 G CA 0.139 45.126 45.100 -0.189 0.000 0.785 230 G HN 0.490 nan 8.290 nan 0.000 0.536 231 D N 0.705 121.032 120.400 -0.122 0.000 2.325 231 D HA 0.235 5.247 4.640 0.619 0.000 0.251 231 D C -1.307 174.949 176.300 -0.074 0.000 1.196 231 D CA -2.365 51.586 54.000 -0.081 0.000 0.866 231 D CB 1.933 42.733 40.800 -0.001 0.000 1.101 231 D HN -0.027 nan 8.370 nan 0.000 0.476 232 P HA -0.158 nan 4.420 nan 0.000 0.219 232 P C 1.240 178.382 177.300 -0.262 0.000 1.146 232 P CA 0.852 63.673 63.100 -0.464 0.000 0.808 232 P CB 0.055 31.022 31.700 -1.223 0.000 0.779 233 H N -1.600 117.399 119.070 -0.118 0.000 2.456 233 H HA -0.165 4.766 4.556 0.625 0.000 0.296 233 H C 1.722 177.134 175.328 0.140 0.000 1.079 233 H CA 1.131 57.243 56.048 0.107 0.000 1.322 233 H CB -0.603 29.216 29.762 0.095 0.000 1.388 233 H HN 0.131 nan 8.280 nan 0.000 0.538 234 Y N 1.331 121.724 120.300 0.156 0.000 2.241 234 Y HA -0.203 4.716 4.550 0.614 0.000 0.286 234 Y C 1.334 177.318 175.900 0.139 0.000 1.166 234 Y CA 1.727 59.904 58.100 0.127 0.000 1.203 234 Y CB 0.099 38.596 38.460 0.061 0.000 0.977 234 Y HN 0.151 nan 8.280 nan 0.000 0.529 235 N N -0.076 118.791 118.700 0.278 0.000 2.234 235 N HA 0.022 5.134 4.740 0.619 0.000 0.227 235 N C 1.320 177.015 175.510 0.309 0.000 1.151 235 N CA 0.150 53.394 53.050 0.325 0.000 0.865 235 N CB 0.453 39.228 38.487 0.480 0.000 1.066 235 N HN 0.335 nan 8.380 nan 0.000 0.515 236 L N 1.326 122.641 121.223 0.152 0.000 2.017 236 L HA -0.099 4.613 4.340 0.619 0.000 0.208 236 L C 1.832 178.687 176.870 -0.024 0.000 1.073 236 L CA 1.979 56.847 54.840 0.046 0.000 0.745 236 L CB -0.522 41.361 42.059 -0.294 0.000 0.894 236 L HN -0.017 nan 8.230 nan 0.000 0.432 237 D N -0.707 119.690 120.400 -0.005 0.000 2.104 237 D HA -0.206 4.805 4.640 0.619 0.000 0.194 237 D C 2.328 178.654 176.300 0.045 0.000 0.994 237 D CA 1.403 55.407 54.000 0.008 0.000 0.830 237 D CB 0.002 40.817 40.800 0.025 0.000 0.959 237 D HN 0.278 nan 8.370 nan 0.000 0.452 238 R N -0.203 120.369 120.500 0.121 0.000 2.081 238 R HA -0.038 4.673 4.340 0.619 0.000 0.235 238 R C 2.336 178.606 176.300 -0.050 0.000 1.131 238 R CA 1.206 57.429 56.100 0.205 0.000 0.960 238 R CB -0.309 30.243 30.300 0.421 0.000 0.856 238 R HN 0.173 nan 8.270 nan 0.000 0.436 239 A N 1.398 124.056 122.820 -0.270 0.000 1.902 239 A HA -0.187 4.505 4.320 0.619 0.000 0.217 239 A C 1.889 179.278 177.584 -0.325 0.000 1.181 239 A CA 1.370 52.873 52.037 -0.889 0.000 0.623 239 A CB -0.239 18.329 19.000 -0.721 0.000 0.818 239 A HN 0.209 nan 8.150 nan 0.000 0.443 240 K N -0.936 119.365 120.400 -0.165 0.000 2.057 240 K HA -0.095 4.597 4.320 0.619 0.000 0.207 240 K C 2.120 178.694 176.600 -0.044 0.000 1.049 240 K CA 1.736 57.965 56.287 -0.096 0.000 0.931 240 K CB -0.409 32.034 32.500 -0.094 0.000 0.714 240 K HN 0.463 nan 8.250 nan 0.000 0.440 241 T N 1.121 115.672 114.554 -0.006 0.000 2.708 241 T HA -0.154 4.568 4.350 0.619 0.000 0.266 241 T C 1.485 176.232 174.700 0.078 0.000 1.037 241 T CA 1.303 63.441 62.100 0.062 0.000 1.146 241 T CB -0.322 68.629 68.868 0.138 0.000 0.865 241 T HN 0.203 nan 8.240 nan 0.000 0.435 242 F N 1.108 120.978 119.950 -0.133 0.000 2.084 242 F HA 0.002 4.609 4.527 0.135 0.000 0.296 242 F C 1.729 177.392 175.800 -0.228 0.000 1.111 242 F CA 1.089 58.975 58.000 -0.190 0.000 1.224 242 F CB -0.517 38.206 39.000 -0.463 0.000 0.991 242 F HN 0.069 nan 8.300 nan 0.000 0.471 243 F N 0.681 120.473 119.950 -0.263 0.000 2.234 243 F HA -0.021 4.875 4.527 0.615 0.000 0.299 243 F C 2.563 178.199 175.800 -0.272 0.000 1.087 243 F CA 1.036 58.838 58.000 -0.329 0.000 1.340 243 F CB -1.412 37.419 39.000 -0.281 0.000 1.031 243 F HN 0.102 nan 8.300 nan 0.000 0.500 244 A N -0.237 122.561 122.820 -0.036 0.000 1.902 244 A HA -0.261 4.430 4.320 0.619 0.000 0.217 244 A C 2.200 179.762 177.584 -0.037 0.000 1.181 244 A CA 1.967 53.976 52.037 -0.046 0.000 0.623 244 A CB -0.883 18.098 19.000 -0.032 0.000 0.818 244 A HN 0.437 nan 8.150 nan 0.000 0.443 245 E N -0.465 119.707 120.200 -0.047 0.000 2.047 245 E HA -0.158 4.563 4.350 0.619 0.000 0.191 245 E C 1.851 178.469 176.600 0.031 0.000 0.987 245 E CA 1.244 57.649 56.400 0.010 0.000 0.799 245 E CB -0.128 29.610 29.700 0.064 0.000 0.752 245 E HN 0.478 nan 8.360 nan 0.000 0.449 246 I N 1.311 121.798 120.570 -0.138 0.000 2.202 246 I HA -0.198 4.344 4.170 0.619 0.000 0.242 246 I C 2.585 178.843 176.117 0.234 0.000 1.091 246 I CA 1.365 62.657 61.300 -0.013 0.000 1.368 246 I CB -1.572 36.250 38.000 -0.296 0.000 1.058 246 I HN 0.197 nan 8.210 nan 0.000 0.410 247 A N 0.079 122.976 122.820 0.129 0.000 1.933 247 A HA -0.268 4.424 4.320 0.619 0.000 0.218 247 A C 2.339 179.974 177.584 0.085 0.000 1.175 247 A CA 1.887 53.983 52.037 0.098 0.000 0.628 247 A CB -0.699 18.213 19.000 -0.147 0.000 0.814 247 A HN 0.537 nan 8.150 nan 0.000 0.444 248 Q N -0.943 118.883 119.800 0.044 0.000 2.123 248 Q HA -0.164 4.548 4.340 0.619 0.000 0.199 248 Q C 2.217 178.220 176.000 0.006 0.000 0.966 248 Q CA 1.612 57.425 55.803 0.017 0.000 0.845 248 Q CB -0.061 28.678 28.738 0.002 0.000 0.907 248 Q HN 0.516 nan 8.270 nan 0.000 0.439 249 R N -0.602 119.904 120.500 0.009 0.000 2.090 249 R HA -0.075 4.637 4.340 0.619 0.000 0.228 249 R C 0.961 177.086 176.300 -0.291 0.000 1.110 249 R CA 1.710 57.715 56.100 -0.157 0.000 0.973 249 R CB 0.013 30.219 30.300 -0.157 0.000 0.869 249 R HN 0.402 nan 8.270 nan 0.000 0.440 250 H N -0.960 118.176 119.070 0.110 0.000 2.592 250 H HA 0.357 5.300 4.556 0.645 0.000 0.279 250 H C 1.152 176.540 175.328 0.099 0.000 1.089 250 H CA 0.456 56.564 56.048 0.101 0.000 1.150 250 H CB 0.771 30.596 29.762 0.106 0.000 1.575 250 H HN 0.307 nan 8.280 nan 0.000 0.547 251 A N 1.303 124.209 122.820 0.143 0.000 1.986 251 A HA -0.213 4.478 4.320 0.619 0.000 0.220 251 A C 2.529 180.166 177.584 0.088 0.000 1.171 251 A CA 2.022 54.125 52.037 0.110 0.000 0.640 251 A CB -0.396 18.636 19.000 0.053 0.000 0.811 251 A HN 0.455 nan 8.150 nan 0.000 0.451 252 S N -0.524 115.216 115.700 0.067 0.000 2.481 252 S HA 0.028 4.869 4.470 0.619 0.000 0.231 252 S C 0.843 175.481 174.600 0.064 0.000 0.996 252 S CA 0.258 58.488 58.200 0.052 0.000 0.942 252 S CB -0.239 62.979 63.200 0.030 0.000 0.768 252 S HN 0.537 nan 8.310 nan 0.000 0.520 253 K N 1.662 122.118 120.400 0.093 0.000 2.319 253 K HA 0.189 4.880 4.320 0.619 0.000 0.265 253 K C 0.843 177.491 176.600 0.079 0.000 1.000 253 K CA 0.663 56.999 56.287 0.083 0.000 0.943 253 K CB 0.559 33.122 32.500 0.105 0.000 0.950 253 K HN 0.428 nan 8.250 nan 0.000 0.485 254 T N -2.445 112.147 114.554 0.063 0.000 3.084 254 T HA 0.015 4.736 4.350 0.619 0.000 0.270 254 T C 0.567 175.345 174.700 0.130 0.000 1.008 254 T CA -0.391 61.763 62.100 0.090 0.000 0.900 254 T CB -0.151 68.768 68.868 0.086 0.000 1.084 254 T HN 0.628 nan 8.240 nan 0.000 0.538 255 N N 0.794 119.537 118.700 0.071 0.000 2.204 255 N HA 0.126 5.238 4.740 0.619 0.000 0.219 255 N C -0.483 175.087 175.510 0.100 0.000 1.151 255 N CA -0.225 52.875 53.050 0.082 0.000 0.867 255 N CB 0.636 38.959 38.487 -0.272 0.000 1.043 255 N HN 0.269 nan 8.380 nan 0.000 0.516 256 V N 1.693 121.615 119.914 0.013 0.000 2.398 256 V HA 0.458 4.949 4.120 0.619 0.000 0.286 256 V C -0.363 175.603 176.094 -0.213 0.000 1.026 256 V CA -0.730 61.479 62.300 -0.151 0.000 0.868 256 V CB 1.401 33.072 31.823 -0.253 0.000 0.982 256 V HN 0.027 nan 8.190 nan 0.000 0.443 257 L N 4.999 126.064 121.223 -0.264 0.000 2.342 257 L HA 0.585 5.297 4.340 0.619 0.000 0.271 257 L C -0.966 175.706 176.870 -0.330 0.000 1.008 257 L CA -0.375 54.337 54.840 -0.212 0.000 0.818 257 L CB 1.540 43.505 42.059 -0.158 0.000 1.296 257 L HN 0.477 nan 8.230 nan 0.000 0.427 258 Y N 0.487 120.779 120.300 -0.014 0.000 2.334 258 Y HA 0.423 5.303 4.550 0.551 0.000 0.336 258 Y C 0.038 175.927 175.900 -0.017 0.000 0.960 258 Y CA -0.560 57.551 58.100 0.019 0.000 1.164 258 Y CB 1.509 39.886 38.460 -0.139 0.000 1.155 258 Y HN 0.511 nan 8.280 nan 0.000 0.478 259 E N 5.090 125.435 120.200 0.241 0.000 2.073 259 E HA 0.247 4.968 4.350 0.619 0.000 0.269 259 E C 0.430 177.226 176.600 0.326 0.000 0.917 259 E CA -0.280 56.248 56.400 0.213 0.000 0.757 259 E CB 0.513 30.343 29.700 0.217 0.000 1.111 259 E HN 0.870 nan 8.360 nan 0.000 0.410 260 I N 1.374 122.041 120.570 0.161 0.000 3.578 260 I HA 0.388 4.930 4.170 0.619 0.000 0.295 260 I C 0.479 176.870 176.117 0.456 0.000 1.280 260 I CA -0.088 61.309 61.300 0.161 0.000 1.347 260 I CB 0.549 38.440 38.000 -0.182 0.000 1.051 260 I HN 0.296 nan 8.210 nan 0.000 0.460 261 A N 1.789 124.821 122.820 0.353 0.000 2.664 261 A HA 0.230 4.922 4.320 0.619 0.000 0.300 261 A C 0.460 178.104 177.584 0.100 0.000 1.210 261 A CA -0.381 51.804 52.037 0.246 0.000 0.863 261 A CB -0.148 18.905 19.000 0.089 0.000 1.464 261 A HN 0.240 nan 8.150 nan 0.000 0.438 262 N N 2.008 120.740 118.700 0.053 0.000 2.055 262 N HA -0.229 4.882 4.740 0.619 0.000 0.200 262 N C 0.367 175.817 175.510 -0.100 0.000 1.037 262 N CA 2.608 55.630 53.050 -0.046 0.000 0.881 262 N CB 0.042 38.298 38.487 -0.386 0.000 1.075 262 N HN 0.724 nan 8.380 nan 0.000 0.470 263 E N -0.521 119.578 120.200 -0.169 0.000 2.914 263 E HA 0.330 5.052 4.350 0.619 0.000 0.246 263 E C -2.593 173.880 176.600 -0.211 0.000 1.146 263 E CA -1.760 54.555 56.400 -0.142 0.000 0.803 263 E CB 1.922 31.622 29.700 0.001 0.000 1.409 263 E HN 0.371 nan 8.360 nan 0.000 0.392 264 P HA -0.012 nan 4.420 nan 0.000 0.265 264 P C -1.108 175.937 177.300 -0.425 0.000 1.193 264 P CA 0.050 63.002 63.100 -0.247 0.000 0.765 264 P CB 0.423 32.039 31.700 -0.140 0.000 0.823 265 N N 0.124 118.516 118.700 -0.514 0.000 2.405 265 N HA 0.542 5.654 4.740 0.619 0.000 0.274 265 N C 0.170 175.398 175.510 -0.470 0.000 1.170 265 N CA -0.682 51.895 53.050 -0.789 0.000 0.848 265 N CB 1.078 38.532 38.487 -1.722 0.000 1.629 265 N HN 0.510 nan 8.380 nan 0.000 0.481 266 G N -1.057 107.505 108.800 -0.397 0.000 2.148 266 G HA2 -0.184 4.148 3.960 0.619 0.000 0.254 266 G HA3 -0.184 4.148 3.960 0.619 0.000 0.254 266 G C -0.128 174.694 174.900 -0.131 0.000 0.981 266 G CA 0.604 45.583 45.100 -0.202 0.000 0.670 266 G HN 1.513 nan 8.290 nan 0.000 0.528 267 V N -1.954 117.879 119.914 -0.135 0.000 2.914 267 V HA 0.943 5.435 4.120 0.619 0.000 0.314 267 V C 0.558 176.630 176.094 -0.038 0.000 1.084 267 V CA -0.191 62.060 62.300 -0.081 0.000 0.963 267 V CB 1.609 33.378 31.823 -0.091 0.000 1.025 267 V HN 1.395 nan 8.190 nan 0.000 0.432 268 S N 3.015 118.705 115.700 -0.016 0.000 2.593 268 S HA 0.114 4.955 4.470 0.619 0.000 0.269 268 S C 0.803 175.443 174.600 0.066 0.000 1.334 268 S CA 0.021 58.241 58.200 0.032 0.000 1.015 268 S CB 0.616 63.825 63.200 0.016 0.000 0.912 268 S HN 1.200 nan 8.310 nan 0.000 0.541 269 W N 1.766 123.048 121.300 -0.031 0.000 2.338 269 W HA -0.194 4.835 4.660 0.614 0.000 0.304 269 W C 2.056 178.571 176.519 -0.007 0.000 1.212 269 W CA 1.389 58.720 57.345 -0.024 0.000 1.264 269 W CB -0.766 28.674 29.460 -0.034 0.000 1.142 269 W HN 0.905 nan 8.180 nan 0.000 0.512 270 A N 0.275 122.967 122.820 -0.213 0.000 1.940 270 A HA -0.275 4.416 4.320 0.619 0.000 0.219 270 A C 2.077 179.487 177.584 -0.291 0.000 1.176 270 A CA 2.373 54.235 52.037 -0.292 0.000 0.631 270 A CB -1.307 17.634 19.000 -0.098 0.000 0.814 270 A HN 0.372 nan 8.150 nan 0.000 0.446 271 S N -0.538 115.045 115.700 -0.194 0.000 2.383 271 S HA -0.085 4.756 4.470 0.619 0.000 0.227 271 S C 1.883 176.395 174.600 -0.146 0.000 1.026 271 S CA 1.298 59.423 58.200 -0.125 0.000 0.981 271 S CB -0.506 62.651 63.200 -0.072 0.000 0.818 271 S HN 0.498 nan 8.310 nan 0.000 0.472 272 I N 1.369 121.779 120.570 -0.266 0.000 2.252 272 I HA -0.126 4.416 4.170 0.619 0.000 0.245 272 I C 2.620 178.507 176.117 -0.382 0.000 1.102 272 I CA 1.329 62.472 61.300 -0.263 0.000 1.385 272 I CB -0.339 37.518 38.000 -0.238 0.000 1.064 272 I HN 0.336 nan 8.210 nan 0.000 0.414 273 K N 0.684 120.611 120.400 -0.788 0.000 2.032 273 K HA -0.230 4.461 4.320 0.619 0.000 0.209 273 K C 2.360 178.797 176.600 -0.272 0.000 1.048 273 K CA 1.931 57.847 56.287 -0.620 0.000 0.927 273 K CB -0.147 31.909 32.500 -0.740 0.000 0.712 273 K HN 0.131 nan 8.250 nan 0.000 0.441 274 S N -0.303 115.275 115.700 -0.204 0.000 2.368 274 S HA -0.208 4.634 4.470 0.619 0.000 0.225 274 S C 1.868 176.443 174.600 -0.042 0.000 1.030 274 S CA 1.271 59.415 58.200 -0.094 0.000 0.999 274 S CB -0.520 62.650 63.200 -0.050 0.000 0.844 274 S HN 0.554 nan 8.310 nan 0.000 0.459 275 Y N 2.044 122.277 120.300 -0.111 0.000 2.145 275 Y HA -0.043 4.870 4.550 0.604 0.000 0.286 275 Y C 2.366 178.185 175.900 -0.135 0.000 1.145 275 Y CA 1.445 59.489 58.100 -0.093 0.000 1.148 275 Y CB -1.019 37.399 38.460 -0.070 0.000 0.981 275 Y HN 0.282 nan 8.280 nan 0.000 0.507 276 A N 0.404 123.108 122.820 -0.193 0.000 1.940 276 A HA -0.213 4.478 4.320 0.619 0.000 0.219 276 A C 2.028 179.431 177.584 -0.301 0.000 1.176 276 A CA 1.965 53.836 52.037 -0.277 0.000 0.631 276 A CB -0.731 18.197 19.000 -0.120 0.000 0.814 276 A HN 0.676 nan 8.150 nan 0.000 0.446 277 E N -0.517 119.550 120.200 -0.221 0.000 2.347 277 E HA -0.113 4.608 4.350 0.619 0.000 0.196 277 E C 1.727 178.207 176.600 -0.201 0.000 1.008 277 E CA 0.829 57.121 56.400 -0.180 0.000 0.852 277 E CB -0.031 29.594 29.700 -0.124 0.000 0.783 277 E HN 0.751 nan 8.360 nan 0.000 0.505 278 E N -0.027 120.017 120.200 -0.260 0.000 2.122 278 E HA -0.073 4.649 4.350 0.619 0.000 0.190 278 E C 1.934 178.333 176.600 -0.334 0.000 0.977 278 E CA 0.658 56.900 56.400 -0.263 0.000 0.820 278 E CB 0.396 29.945 29.700 -0.251 0.000 0.770 278 E HN 0.056 nan 8.360 nan 0.000 0.462 279 V N 1.038 120.662 119.914 -0.483 0.000 2.599 279 V HA -0.113 4.379 4.120 0.619 0.000 0.245 279 V C 2.138 177.992 176.094 -0.400 0.000 1.046 279 V CA 0.773 62.781 62.300 -0.487 0.000 1.065 279 V CB -0.186 31.221 31.823 -0.694 0.000 0.703 279 V HN 0.209 nan 8.190 nan 0.000 0.464 280 I N 0.779 121.131 120.570 -0.364 0.000 2.151 280 I HA -0.191 4.350 4.170 0.619 0.000 0.243 280 I C -0.223 175.743 176.117 -0.251 0.000 1.080 280 I CA 1.925 63.043 61.300 -0.304 0.000 1.339 280 I CB -1.343 36.514 38.000 -0.237 0.000 1.039 280 I HN 0.364 nan 8.210 nan 0.000 0.409 281 P HA -0.102 nan 4.420 nan 0.000 0.220 281 P C 1.903 179.104 177.300 -0.165 0.000 1.148 281 P CA 1.056 64.059 63.100 -0.162 0.000 0.803 281 P CB -0.016 31.603 31.700 -0.134 0.000 0.782 282 V N -0.317 119.483 119.914 -0.190 0.000 2.343 282 V HA -0.227 4.265 4.120 0.619 0.000 0.247 282 V C 2.366 178.345 176.094 -0.192 0.000 1.051 282 V CA 1.638 63.837 62.300 -0.169 0.000 1.036 282 V CB -1.010 30.712 31.823 -0.168 0.000 0.654 282 V HN 0.050 nan 8.190 nan 0.000 0.451 283 I N -0.725 119.679 120.570 -0.276 0.000 2.202 283 I HA -0.160 4.382 4.170 0.619 0.000 0.242 283 I C 2.709 178.665 176.117 -0.267 0.000 1.091 283 I CA 1.252 62.338 61.300 -0.357 0.000 1.368 283 I CB -0.408 37.244 38.000 -0.580 0.000 1.058 283 I HN 0.164 nan 8.210 nan 0.000 0.410 284 R N 0.516 120.885 120.500 -0.218 0.000 2.189 284 R HA -0.156 4.556 4.340 0.619 0.000 0.218 284 R C 2.059 178.293 176.300 -0.110 0.000 1.074 284 R CA 0.838 56.847 56.100 -0.152 0.000 0.991 284 R CB -0.571 29.650 30.300 -0.133 0.000 0.883 284 R HN 0.542 nan 8.270 nan 0.000 0.457 285 Q N 0.829 120.562 119.800 -0.111 0.000 2.170 285 Q HA -0.136 4.575 4.340 0.619 0.000 0.203 285 Q C 1.443 177.402 176.000 -0.069 0.000 0.976 285 Q CA 1.529 57.284 55.803 -0.081 0.000 0.858 285 Q CB 0.188 28.878 28.738 -0.080 0.000 0.907 285 Q HN 0.232 nan 8.270 nan 0.000 0.433 286 R N -0.819 119.632 120.500 -0.082 0.000 2.225 286 R HA 0.097 4.809 4.340 0.619 0.000 0.194 286 R C -0.169 176.104 176.300 -0.044 0.000 0.957 286 R CA 0.666 56.731 56.100 -0.059 0.000 1.042 286 R CB 0.714 30.976 30.300 -0.063 0.000 1.004 286 R HN 0.016 nan 8.270 nan 0.000 0.509 287 D N -0.032 120.327 120.400 -0.068 0.000 2.586 287 D HA 0.124 5.135 4.640 0.619 0.000 0.254 287 D C -2.104 174.167 176.300 -0.047 0.000 1.248 287 D CA -1.965 52.016 54.000 -0.032 0.000 0.843 287 D CB 1.333 42.126 40.800 -0.012 0.000 1.332 287 D HN -0.150 nan 8.370 nan 0.000 0.523 288 P HA -0.022 nan 4.420 nan 0.000 0.226 288 P C 0.311 177.599 177.300 -0.020 0.000 1.153 288 P CA 0.715 63.792 63.100 -0.038 0.000 0.777 288 P CB 0.655 32.338 31.700 -0.029 0.000 0.794 289 D N -0.958 119.447 120.400 0.007 0.000 2.346 289 D HA 0.034 5.045 4.640 0.619 0.000 0.206 289 D C 0.686 177.014 176.300 0.047 0.000 1.001 289 D CA 0.498 54.512 54.000 0.024 0.000 0.871 289 D CB -0.253 40.569 40.800 0.035 0.000 0.943 289 D HN 0.060 nan 8.370 nan 0.000 0.518 290 S N 0.406 116.151 115.700 0.076 0.000 2.580 290 S HA 0.228 5.069 4.470 0.619 0.000 0.274 290 S C 0.352 175.015 174.600 0.105 0.000 1.329 290 S CA -0.609 57.682 58.200 0.152 0.000 1.036 290 S CB 1.757 65.189 63.200 0.387 0.000 0.919 290 S HN -0.118 nan 8.310 nan 0.000 0.515 291 V N 4.373 124.343 119.914 0.093 0.000 2.637 291 V HA 0.232 4.724 4.120 0.619 0.000 0.296 291 V C 0.124 176.256 176.094 0.063 0.000 1.046 291 V CA 0.118 62.444 62.300 0.043 0.000 1.066 291 V CB 0.276 32.106 31.823 0.012 0.000 0.968 291 V HN 0.652 nan 8.190 nan 0.000 0.483 292 I N 5.548 126.116 120.570 -0.002 0.000 2.433 292 I HA 0.480 5.022 4.170 0.619 0.000 0.292 292 I C -0.417 175.658 176.117 -0.069 0.000 1.001 292 I CA -0.387 60.895 61.300 -0.030 0.000 1.119 292 I CB 1.883 39.815 38.000 -0.113 0.000 1.289 292 I HN 0.425 nan 8.210 nan 0.000 0.438 293 I N 6.478 127.025 120.570 -0.039 0.000 2.354 293 I HA 0.359 4.901 4.170 0.619 0.000 0.292 293 I C -0.569 175.545 176.117 -0.004 0.000 0.989 293 I CA -0.798 60.489 61.300 -0.021 0.000 1.188 293 I CB 1.705 39.721 38.000 0.028 0.000 1.342 293 I HN 0.163 nan 8.210 nan 0.000 0.457 294 V N 5.445 125.335 119.914 -0.040 0.000 2.417 294 V HA 0.458 4.950 4.120 0.619 0.000 0.291 294 V C 0.831 177.035 176.094 0.183 0.000 1.024 294 V CA -0.645 61.682 62.300 0.046 0.000 0.861 294 V CB 1.410 33.221 31.823 -0.019 0.000 0.985 294 V HN 0.905 nan 8.190 nan 0.000 0.436 295 G N 3.460 112.370 108.800 0.183 0.000 2.614 295 G HA2 0.473 4.804 3.960 0.619 0.000 0.239 295 G HA3 0.473 4.804 3.960 0.619 0.000 0.239 295 G C 0.188 175.248 174.900 0.267 0.000 1.240 295 G CA 0.449 45.643 45.100 0.156 0.000 0.842 295 G HN 0.852 nan 8.290 nan 0.000 0.584 296 T N -1.496 113.175 114.554 0.194 0.000 2.910 296 T HA 0.583 5.305 4.350 0.619 0.000 0.287 296 T C 0.252 175.041 174.700 0.149 0.000 1.050 296 T CA -1.014 61.234 62.100 0.246 0.000 1.011 296 T CB 1.503 70.454 68.868 0.138 0.000 1.195 296 T HN 0.552 nan 8.240 nan 0.000 0.540 297 R N -0.014 120.585 120.500 0.164 0.000 2.698 297 R HA 0.414 5.126 4.340 0.619 0.000 0.266 297 R C 1.137 177.452 176.300 0.026 0.000 1.026 297 R CA 1.134 57.282 56.100 0.080 0.000 1.102 297 R CB -0.178 30.180 30.300 0.096 0.000 0.978 297 R HN 1.245 nan 8.270 nan 0.000 0.436 298 G N 3.241 111.986 108.800 -0.092 0.000 2.353 298 G HA2 -0.208 4.123 3.960 0.619 0.000 0.294 298 G HA3 -0.208 4.123 3.960 0.619 0.000 0.294 298 G C -0.084 174.978 174.900 0.268 0.000 1.077 298 G CA 0.064 45.158 45.100 -0.009 0.000 1.098 298 G HN 0.828 nan 8.290 nan 0.000 0.511 299 W N -1.116 120.184 121.300 0.000 0.000 5.563 299 W HA -0.277 4.752 4.660 0.616 0.000 0.396 299 W C 1.058 177.516 176.519 -0.101 0.000 1.519 299 W CA 0.856 58.183 57.345 -0.030 0.000 0.953 299 W CB -2.345 27.128 29.460 0.022 0.000 2.691 299 W HN 1.559 nan 8.180 nan 0.000 1.444 300 S N -1.318 114.378 115.700 -0.006 0.000 3.631 300 S HA -0.225 4.616 4.470 0.619 0.000 0.366 300 S C 0.950 175.583 174.600 0.055 0.000 0.993 300 S CA 1.391 59.538 58.200 -0.089 0.000 1.167 300 S CB -1.352 61.534 63.200 -0.523 0.000 0.909 300 S HN 0.642 nan 8.310 nan 0.000 0.478 301 S N -0.105 115.710 115.700 0.192 0.000 2.583 301 S HA 0.466 5.307 4.470 0.619 0.000 0.239 301 S C 0.731 175.585 174.600 0.424 0.000 0.966 301 S CA 0.048 58.447 58.200 0.332 0.000 0.973 301 S CB -0.432 62.958 63.200 0.317 0.000 0.794 301 S HN 0.696 nan 8.310 nan 0.000 0.463 302 L N 0.321 121.739 121.223 0.325 0.000 3.976 302 L HA -0.278 4.434 4.340 0.619 0.000 0.418 302 L C 1.462 178.340 176.870 0.013 0.000 1.177 302 L CA 0.374 55.292 54.840 0.130 0.000 0.968 302 L CB -2.156 39.959 42.059 0.094 0.000 1.933 302 L HN 0.716 nan 8.230 nan 0.000 0.976 303 G N -2.469 106.357 108.800 0.043 0.000 2.199 303 G HA2 -0.338 3.993 3.960 0.619 0.000 0.254 303 G HA3 -0.338 3.993 3.960 0.619 0.000 0.254 303 G C 0.623 175.519 174.900 -0.006 0.000 0.982 303 G CA 0.346 45.452 45.100 0.010 0.000 0.632 303 G HN 0.244 nan 8.290 nan 0.000 0.529 304 V N 1.081 120.969 119.914 -0.044 0.000 2.332 304 V HA -0.172 4.320 4.120 0.619 0.000 0.248 304 V C 2.702 178.729 176.094 -0.113 0.000 1.055 304 V CA 2.876 65.059 62.300 -0.195 0.000 1.038 304 V CB -0.470 31.028 31.823 -0.542 0.000 0.651 304 V HN 0.472 nan 8.190 nan 0.000 0.450 305 S N -0.806 114.922 115.700 0.047 0.000 2.555 305 S HA -0.030 4.812 4.470 0.619 0.000 0.230 305 S C 1.192 175.908 174.600 0.193 0.000 0.978 305 S CA 0.582 58.904 58.200 0.204 0.000 0.934 305 S CB -0.196 63.231 63.200 0.380 0.000 0.766 305 S HN 0.708 nan 8.310 nan 0.000 0.533 306 E N 0.032 120.302 120.200 0.116 0.000 2.789 306 E HA 0.314 5.036 4.350 0.619 0.000 0.208 306 E C 0.687 177.311 176.600 0.040 0.000 0.988 306 E CA -0.174 56.277 56.400 0.085 0.000 1.092 306 E CB 0.738 30.472 29.700 0.057 0.000 1.066 306 E HN 0.366 nan 8.360 nan 0.000 0.465 307 G N 1.150 109.964 108.800 0.023 0.000 2.147 307 G HA2 -0.284 4.047 3.960 0.619 0.000 0.244 307 G HA3 -0.284 4.047 3.960 0.619 0.000 0.244 307 G C 0.281 175.172 174.900 -0.016 0.000 1.005 307 G CA 0.782 45.883 45.100 0.002 0.000 0.713 307 G HN 0.345 nan 8.290 nan 0.000 0.515 308 S N -1.869 113.815 115.700 -0.028 0.000 3.137 308 S HA 0.988 5.830 4.470 0.619 0.000 0.292 308 S C 0.450 175.006 174.600 -0.073 0.000 1.041 308 S CA 0.660 58.835 58.200 -0.042 0.000 0.956 308 S CB 1.693 64.876 63.200 -0.028 0.000 1.360 308 S HN 1.887 nan 8.310 nan 0.000 0.690 309 G N -0.011 108.736 108.800 -0.088 0.000 2.488 309 G HA2 0.454 4.786 3.960 0.619 0.000 0.301 309 G HA3 0.454 4.786 3.960 0.619 0.000 0.301 309 G C -2.775 172.045 174.900 -0.132 0.000 1.339 309 G CA -0.594 44.440 45.100 -0.111 0.000 0.803 309 G HN 0.387 nan 8.290 nan 0.000 0.482 310 P HA 0.020 nan 4.420 nan 0.000 0.226 310 P C 1.813 179.069 177.300 -0.073 0.000 1.153 310 P CA 1.427 64.484 63.100 -0.071 0.000 0.777 310 P CB 0.153 31.828 31.700 -0.041 0.000 0.794 311 A N 0.804 123.564 122.820 -0.100 0.000 1.978 311 A HA -0.227 4.465 4.320 0.619 0.000 0.220 311 A C 2.378 179.894 177.584 -0.114 0.000 1.170 311 A CA 1.772 53.758 52.037 -0.083 0.000 0.636 311 A CB -1.346 17.608 19.000 -0.076 0.000 0.810 311 A HN 0.244 nan 8.150 nan 0.000 0.448 312 E N -0.128 119.969 120.200 -0.171 0.000 2.085 312 E HA -0.189 4.532 4.350 0.619 0.000 0.194 312 E C 1.780 178.144 176.600 -0.395 0.000 0.994 312 E CA 1.443 57.719 56.400 -0.207 0.000 0.801 312 E CB -0.237 29.342 29.700 -0.201 0.000 0.743 312 E HN 0.698 nan 8.360 nan 0.000 0.453 313 I N 0.749 120.903 120.570 -0.693 0.000 2.202 313 I HA -0.219 4.323 4.170 0.619 0.000 0.242 313 I C 2.552 178.409 176.117 -0.434 0.000 1.091 313 I CA 0.993 61.685 61.300 -1.013 0.000 1.368 313 I CB -0.315 36.777 38.000 -1.514 0.000 1.058 313 I HN 0.173 nan 8.210 nan 0.000 0.410 314 A N 0.664 123.375 122.820 -0.181 0.000 1.972 314 A HA -0.115 4.577 4.320 0.619 0.000 0.219 314 A C 2.453 180.038 177.584 0.002 0.000 1.169 314 A CA 1.769 53.810 52.037 0.007 0.000 0.635 314 A CB -0.704 18.355 19.000 0.098 0.000 0.810 314 A HN 0.439 nan 8.150 nan 0.000 0.446 315 A N -1.162 121.647 122.820 -0.018 0.000 2.067 315 A HA 0.040 4.731 4.320 0.619 0.000 0.217 315 A C 1.131 178.751 177.584 0.061 0.000 1.156 315 A CA 1.362 53.410 52.037 0.018 0.000 0.683 315 A CB -0.177 18.829 19.000 0.009 0.000 0.808 315 A HN 0.448 nan 8.150 nan 0.000 0.455 316 N N -0.469 118.296 118.700 0.107 0.000 2.697 316 N HA 0.233 5.345 4.740 0.619 0.000 0.253 316 N C -3.264 172.439 175.510 0.323 0.000 1.604 316 N CA -1.755 51.418 53.050 0.205 0.000 0.772 316 N CB 1.243 39.893 38.487 0.273 0.000 1.267 316 N HN 0.073 nan 8.380 nan 0.000 0.510 317 P HA 0.113 nan 4.420 nan 0.000 0.274 317 P C -0.022 177.439 177.300 0.268 0.000 1.237 317 P CA -0.326 62.916 63.100 0.238 0.000 0.793 317 P CB 1.180 32.965 31.700 0.143 0.000 0.977 318 V N 2.344 122.476 119.914 0.363 0.000 2.617 318 V HA -0.104 4.387 4.120 0.619 0.000 0.304 318 V C 1.441 177.596 176.094 0.102 0.000 1.040 318 V CA 0.519 62.926 62.300 0.179 0.000 1.149 318 V CB -0.941 30.971 31.823 0.147 0.000 0.914 318 V HN 0.596 nan 8.190 nan 0.000 0.487 319 N N 3.703 122.425 118.700 0.037 0.000 3.254 319 N HA 0.456 5.568 4.740 0.619 0.000 0.308 319 N C -0.345 175.162 175.510 -0.005 0.000 1.281 319 N CA 0.448 53.510 53.050 0.019 0.000 1.212 319 N CB -0.044 38.444 38.487 0.002 0.000 1.478 319 N HN 0.909 nan 8.380 nan 0.000 0.548 320 A N -0.178 122.643 122.820 0.001 0.000 2.612 320 A HA 0.731 5.423 4.320 0.619 0.000 0.293 320 A C -0.720 176.861 177.584 -0.005 0.000 1.075 320 A CA -0.721 51.303 52.037 -0.022 0.000 0.680 320 A CB 1.086 20.050 19.000 -0.059 0.000 1.279 320 A HN 0.275 nan 8.150 nan 0.000 0.411 321 S N -0.130 115.563 115.700 -0.010 0.000 2.759 321 S HA 0.635 5.477 4.470 0.619 0.000 0.310 321 S C 0.334 174.926 174.600 -0.013 0.000 1.123 321 S CA -0.201 58.001 58.200 0.003 0.000 0.959 321 S CB 0.961 64.170 63.200 0.014 0.000 1.172 321 S HN 1.256 nan 8.310 nan 0.000 0.539 322 N N 0.586 119.287 118.700 0.001 0.000 2.740 322 N HA -0.167 4.945 4.740 0.619 0.000 0.248 322 N C -0.698 174.796 175.510 -0.027 0.000 1.062 322 N CA 0.903 53.952 53.050 -0.003 0.000 0.704 322 N CB -1.605 36.879 38.487 -0.004 0.000 0.968 322 N HN 0.628 nan 8.380 nan 0.000 0.547 323 I N -3.357 117.186 120.570 -0.045 0.000 2.569 323 I HA 0.624 5.165 4.170 0.619 0.000 0.296 323 I C 0.105 176.136 176.117 -0.142 0.000 1.028 323 I CA -0.997 60.225 61.300 -0.130 0.000 1.082 323 I CB 1.951 39.819 38.000 -0.220 0.000 1.264 323 I HN -0.135 nan 8.210 nan 0.000 0.429 324 M N 3.797 123.295 119.600 -0.169 0.000 2.724 324 M HA 0.529 5.381 4.480 0.619 0.000 0.310 324 M C -1.608 174.556 176.300 -0.225 0.000 1.217 324 M CA -0.633 54.642 55.300 -0.041 0.000 0.894 324 M CB 2.389 35.069 32.600 0.134 0.000 1.719 324 M HN 0.478 nan 8.290 nan 0.000 0.479 325 Y N 0.065 120.485 120.300 0.200 0.000 2.393 325 Y HA 0.669 5.595 4.550 0.627 0.000 0.341 325 Y C 0.134 176.199 175.900 0.274 0.000 0.988 325 Y CA -1.004 57.194 58.100 0.163 0.000 1.078 325 Y CB 1.727 40.178 38.460 -0.015 0.000 1.203 325 Y HN 0.732 nan 8.280 nan 0.000 0.453 326 A N 3.355 126.405 122.820 0.383 0.000 2.327 326 A HA 0.607 5.298 4.320 0.619 0.000 0.283 326 A C -1.517 176.328 177.584 0.433 0.000 1.127 326 A CA -0.206 52.065 52.037 0.390 0.000 0.810 326 A CB 0.151 19.309 19.000 0.263 0.000 1.066 326 A HN 0.606 nan 8.150 nan 0.000 0.492 327 F N 1.626 121.783 119.950 0.344 0.000 2.556 327 F HA 0.543 5.441 4.527 0.618 0.000 0.314 327 F C -0.397 175.724 175.800 0.535 0.000 1.106 327 F CA -0.433 57.770 58.000 0.339 0.000 0.911 327 F CB 1.652 40.849 39.000 0.328 0.000 1.190 327 F HN 0.712 nan 8.300 nan 0.000 0.448 328 H N 5.964 124.754 119.070 -0.467 0.000 2.572 328 H HA 0.630 5.553 4.556 0.612 0.000 0.359 328 H C -1.362 173.596 175.328 -0.617 0.000 1.134 328 H CA -0.881 54.920 56.048 -0.411 0.000 1.187 328 H CB 2.276 31.958 29.762 -0.133 0.000 1.597 328 H HN 0.569 nan 8.280 nan 0.000 0.524 329 F N 0.091 119.779 119.950 -0.436 0.000 2.668 329 F HA 0.507 5.407 4.527 0.622 0.000 0.309 329 F C -2.251 173.317 175.800 -0.387 0.000 1.117 329 F CA -1.172 56.652 58.000 -0.293 0.000 0.951 329 F CB 1.287 40.021 39.000 -0.445 0.000 1.323 329 F HN 0.327 nan 8.300 nan 0.000 0.451 330 Y N 1.519 121.933 120.300 0.189 0.000 2.327 330 Y HA 0.607 5.527 4.550 0.616 0.000 0.325 330 Y C 0.823 176.684 175.900 -0.065 0.000 0.999 330 Y CA -0.598 57.439 58.100 -0.105 0.000 1.195 330 Y CB 2.080 40.397 38.460 -0.239 0.000 1.132 330 Y HN 0.987 nan 8.280 nan 0.000 0.455 331 A N 2.559 125.447 122.820 0.114 0.000 1.972 331 A HA -0.110 4.581 4.320 0.619 0.000 0.219 331 A C 2.186 179.804 177.584 0.056 0.000 1.169 331 A CA 1.978 54.110 52.037 0.160 0.000 0.635 331 A CB -0.535 18.565 19.000 0.168 0.000 0.810 331 A HN 0.841 nan 8.150 nan 0.000 0.446 332 A N -1.118 121.674 122.820 -0.047 0.000 2.014 332 A HA 0.063 4.755 4.320 0.619 0.000 0.218 332 A C 2.269 179.808 177.584 -0.074 0.000 1.163 332 A CA 1.827 53.815 52.037 -0.081 0.000 0.652 332 A CB -0.340 18.579 19.000 -0.135 0.000 0.808 332 A HN 0.426 nan 8.150 nan 0.000 0.449 333 S N -1.144 114.470 115.700 -0.143 0.000 2.497 333 S HA 0.118 4.959 4.470 0.619 0.000 0.221 333 S C 0.106 174.585 174.600 -0.200 0.000 1.037 333 S CA -0.156 57.917 58.200 -0.212 0.000 0.920 333 S CB 0.008 62.992 63.200 -0.361 0.000 0.800 333 S HN 0.638 nan 8.310 nan 0.000 0.505 334 H N 2.207 121.234 119.070 -0.072 0.000 2.638 334 H HA 0.498 5.424 4.556 0.618 0.000 0.303 334 H C 0.413 175.820 175.328 0.132 0.000 1.034 334 H CA -0.520 55.376 56.048 -0.253 0.000 1.225 334 H CB 0.554 29.962 29.762 -0.591 0.000 1.394 334 H HN 0.126 nan 8.280 nan 0.000 0.477 335 R N 1.548 122.237 120.500 0.314 0.000 2.424 335 R HA 0.154 4.865 4.340 0.619 0.000 0.166 335 R C 0.655 177.077 176.300 0.203 0.000 1.347 335 R CA -0.609 55.627 56.100 0.226 0.000 1.274 335 R CB -0.267 30.121 30.300 0.148 0.000 1.949 335 R HN 0.320 nan 8.270 nan 0.000 0.537 336 D N 0.988 121.448 120.400 0.100 0.000 2.178 336 D HA -0.076 4.935 4.640 0.619 0.000 0.201 336 D C 1.464 177.789 176.300 0.043 0.000 0.980 336 D CA 0.910 54.921 54.000 0.018 0.000 0.842 336 D CB -0.182 40.613 40.800 -0.007 0.000 0.948 336 D HN 0.300 nan 8.370 nan 0.000 0.472 337 N N -0.302 118.467 118.700 0.115 0.000 2.104 337 N HA -0.169 4.942 4.740 0.619 0.000 0.190 337 N C 1.670 177.197 175.510 0.028 0.000 1.024 337 N CA 0.945 54.027 53.050 0.054 0.000 0.853 337 N CB -0.315 38.207 38.487 0.058 0.000 1.008 337 N HN 0.377 nan 8.380 nan 0.000 0.424 338 Y N 0.555 120.928 120.300 0.121 0.000 2.220 338 Y HA -0.055 4.865 4.550 0.617 0.000 0.291 338 Y C 2.273 178.259 175.900 0.143 0.000 1.129 338 Y CA 0.294 58.545 58.100 0.253 0.000 1.161 338 Y CB -0.358 38.363 38.460 0.436 0.000 0.997 338 Y HN -0.028 nan 8.280 nan 0.000 0.522 339 L N 0.583 121.878 121.223 0.119 0.000 2.012 339 L HA -0.250 4.462 4.340 0.619 0.000 0.210 339 L C 1.796 178.542 176.870 -0.208 0.000 1.073 339 L CA 1.793 56.473 54.840 -0.267 0.000 0.748 339 L CB -0.774 40.941 42.059 -0.573 0.000 0.891 339 L HN 0.135 nan 8.230 nan 0.000 0.431 340 N N 0.139 118.750 118.700 -0.148 0.000 2.104 340 N HA -0.156 4.955 4.740 0.619 0.000 0.190 340 N C 1.832 177.228 175.510 -0.190 0.000 1.024 340 N CA 1.603 54.561 53.050 -0.153 0.000 0.853 340 N CB -0.563 37.857 38.487 -0.113 0.000 1.008 340 N HN 0.538 nan 8.380 nan 0.000 0.424 341 A N 0.769 123.464 122.820 -0.208 0.000 1.933 341 A HA -0.075 4.616 4.320 0.619 0.000 0.218 341 A C 2.210 179.548 177.584 -0.410 0.000 1.175 341 A CA 0.900 52.769 52.037 -0.279 0.000 0.628 341 A CB -0.625 18.212 19.000 -0.272 0.000 0.814 341 A HN 0.237 nan 8.150 nan 0.000 0.444 342 L N -0.185 120.725 121.223 -0.521 0.000 2.056 342 L HA -0.108 4.604 4.340 0.619 0.000 0.207 342 L C 2.426 179.102 176.870 -0.323 0.000 1.078 342 L CA 1.760 56.267 54.840 -0.554 0.000 0.749 342 L CB -0.598 41.176 42.059 -0.475 0.000 0.901 342 L HN 0.299 nan 8.230 nan 0.000 0.433 343 R N -0.316 120.030 120.500 -0.257 0.000 2.083 343 R HA -0.234 4.477 4.340 0.619 0.000 0.237 343 R C 2.246 178.411 176.300 -0.225 0.000 1.137 343 R CA 1.921 57.897 56.100 -0.206 0.000 0.951 343 R CB -0.546 29.649 30.300 -0.175 0.000 0.851 343 R HN 0.586 nan 8.270 nan 0.000 0.434 344 E N 0.329 120.386 120.200 -0.239 0.000 2.058 344 E HA -0.194 4.528 4.350 0.619 0.000 0.194 344 E C 1.902 178.292 176.600 -0.349 0.000 0.997 344 E CA 1.316 57.568 56.400 -0.246 0.000 0.801 344 E CB -0.042 29.529 29.700 -0.215 0.000 0.746 344 E HN 0.351 nan 8.360 nan 0.000 0.450 345 A N 0.872 123.436 122.820 -0.426 0.000 1.933 345 A HA -0.189 4.502 4.320 0.619 0.000 0.218 345 A C 2.319 179.418 177.584 -0.808 0.000 1.175 345 A CA 2.018 53.616 52.037 -0.732 0.000 0.628 345 A CB -0.750 17.954 19.000 -0.493 0.000 0.814 345 A HN 0.454 nan 8.150 nan 0.000 0.444 346 S N -0.261 115.177 115.700 -0.437 0.000 2.474 346 S HA -0.112 4.729 4.470 0.619 0.000 0.235 346 S C 1.374 175.816 174.600 -0.262 0.000 0.997 346 S CA 1.162 59.187 58.200 -0.292 0.000 0.949 346 S CB -0.288 62.811 63.200 -0.169 0.000 0.766 346 S HN 0.555 nan 8.310 nan 0.000 0.517 347 E N 1.409 121.438 120.200 -0.284 0.000 2.208 347 E HA 0.074 4.796 4.350 0.619 0.000 0.193 347 E C 1.845 178.313 176.600 -0.221 0.000 0.988 347 E CA 0.796 57.069 56.400 -0.211 0.000 0.828 347 E CB -0.229 29.361 29.700 -0.183 0.000 0.763 347 E HN 0.619 nan 8.360 nan 0.000 0.478 348 L N -1.169 119.823 121.223 -0.385 0.000 2.500 348 L HA 0.178 4.889 4.340 0.619 0.000 0.219 348 L C 0.354 177.159 176.870 -0.108 0.000 1.057 348 L CA 0.046 54.710 54.840 -0.292 0.000 0.854 348 L CB 0.254 42.088 42.059 -0.375 0.000 1.078 348 L HN -0.021 nan 8.230 nan 0.000 0.480 349 F N -3.662 116.281 119.950 -0.012 0.000 2.773 349 F HA 0.630 5.529 4.527 0.620 0.000 0.314 349 F C -3.214 172.656 175.800 0.115 0.000 1.160 349 F CA -2.965 55.078 58.000 0.072 0.000 0.920 349 F CB -0.089 38.965 39.000 0.089 0.000 1.323 349 F HN -0.352 nan 8.300 nan 0.000 0.457 350 P HA 0.394 nan 4.420 nan 0.000 0.276 350 P C -1.006 176.570 177.300 0.460 0.000 1.235 350 P CA -0.279 63.016 63.100 0.325 0.000 0.772 350 P CB 1.467 33.312 31.700 0.242 0.000 0.871 351 V N 4.569 124.679 119.914 0.328 0.000 2.555 351 V HA 0.485 4.977 4.120 0.619 0.000 0.302 351 V C -0.597 175.702 176.094 0.342 0.000 1.038 351 V CA -0.512 62.012 62.300 0.374 0.000 0.887 351 V CB 1.556 33.537 31.823 0.264 0.000 0.991 351 V HN 0.417 nan 8.190 nan 0.000 0.434 352 F N 3.365 123.482 119.950 0.278 0.000 2.493 352 F HA 0.595 5.509 4.527 0.644 0.000 0.329 352 F C -0.059 175.952 175.800 0.353 0.000 1.126 352 F CA -0.655 57.502 58.000 0.262 0.000 0.937 352 F CB 1.938 41.055 39.000 0.195 0.000 1.146 352 F HN 0.241 nan 8.300 nan 0.000 0.442 353 V N 5.412 125.482 119.914 0.260 0.000 2.276 353 V HA 0.029 4.520 4.120 0.619 0.000 0.249 353 V C 0.997 177.438 176.094 0.578 0.000 1.160 353 V CA 0.602 63.173 62.300 0.452 0.000 1.042 353 V CB 0.031 32.083 31.823 0.382 0.000 1.224 353 V HN 0.967 nan 8.190 nan 0.000 0.496 354 T N 0.354 115.307 114.554 0.666 0.000 3.085 354 T HA 0.069 4.791 4.350 0.619 0.000 0.263 354 T C 0.489 175.305 174.700 0.194 0.000 1.127 354 T CA 0.412 62.840 62.100 0.545 0.000 1.103 354 T CB 0.309 69.462 68.868 0.476 0.000 0.921 354 T HN 0.617 nan 8.240 nan 0.000 0.510 355 E N -0.021 120.087 120.200 -0.154 0.000 2.343 355 E HA 0.496 5.218 4.350 0.619 0.000 0.288 355 E C -1.716 174.579 176.600 -0.508 0.000 0.907 355 E CA -1.049 55.081 56.400 -0.449 0.000 0.792 355 E CB 1.426 30.502 29.700 -1.039 0.000 1.275 355 E HN 0.364 nan 8.360 nan 0.000 0.402 356 F N 1.289 120.838 119.950 -0.669 0.000 2.662 356 F HA 0.905 5.802 4.527 0.616 0.000 0.312 356 F C -0.653 174.578 175.800 -0.948 0.000 1.113 356 F CA -0.574 56.690 58.000 -1.227 0.000 0.951 356 F CB 1.343 39.277 39.000 -1.777 0.000 1.344 356 F HN 0.389 nan 8.300 nan 0.000 0.462 357 G N -0.572 107.507 108.800 -1.201 0.000 2.680 357 G HA2 0.481 4.812 3.960 0.619 0.000 0.290 357 G HA3 0.481 4.812 3.960 0.619 0.000 0.290 357 G C -0.343 174.379 174.900 -0.296 0.000 1.355 357 G CA -0.400 44.326 45.100 -0.623 0.000 0.903 357 G HN 1.132 nan 8.290 nan 0.000 0.474 358 T N -2.649 111.761 114.554 -0.239 0.000 3.086 358 T HA 0.203 4.925 4.350 0.619 0.000 0.250 358 T C 0.774 175.303 174.700 -0.286 0.000 1.074 358 T CA 0.674 62.596 62.100 -0.296 0.000 0.988 358 T CB 0.048 68.582 68.868 -0.557 0.000 0.988 358 T HN 0.612 nan 8.240 nan 0.000 0.530 359 E N 2.248 122.350 120.200 -0.164 0.000 3.032 359 E HA 0.328 5.049 4.350 0.619 0.000 0.229 359 E C 0.215 176.753 176.600 -0.104 0.000 0.857 359 E CA -0.425 55.874 56.400 -0.168 0.000 1.257 359 E CB -0.197 29.399 29.700 -0.173 0.000 1.676 359 E HN 0.239 nan 8.360 nan 0.000 0.480 360 T N -2.038 112.407 114.554 -0.182 0.000 2.754 360 T HA 0.116 4.838 4.350 0.619 0.000 0.286 360 T C 1.325 175.788 174.700 -0.395 0.000 0.997 360 T CA 0.090 62.039 62.100 -0.251 0.000 0.982 360 T CB -0.158 68.514 68.868 -0.327 0.000 1.027 360 T HN 0.527 nan 8.240 nan 0.000 0.529 361 Y N -0.555 119.463 120.300 -0.471 0.000 2.483 361 Y HA 0.006 4.926 4.550 0.617 0.000 0.291 361 Y C 2.323 177.760 175.900 -0.772 0.000 1.143 361 Y CA 0.928 58.605 58.100 -0.705 0.000 1.289 361 Y CB -1.673 36.493 38.460 -0.490 0.000 0.983 361 Y HN 0.740 nan 8.280 nan 0.000 0.556 362 T N -3.472 110.471 114.554 -1.019 0.000 3.085 362 T HA 0.270 4.992 4.350 0.619 0.000 0.263 362 T C 1.779 176.194 174.700 -0.474 0.000 1.127 362 T CA 0.583 62.277 62.100 -0.677 0.000 1.103 362 T CB -0.670 67.840 68.868 -0.596 0.000 0.921 362 T HN 0.936 nan 8.240 nan 0.000 0.510 363 G N 0.531 109.013 108.800 -0.530 0.000 2.143 363 G HA2 -0.188 4.144 3.960 0.619 0.000 0.249 363 G HA3 -0.188 4.144 3.960 0.619 0.000 0.249 363 G C -0.276 174.522 174.900 -0.171 0.000 0.981 363 G CA 0.206 45.185 45.100 -0.202 0.000 0.665 363 G HN 0.735 nan 8.290 nan 0.000 0.528 364 D N -1.154 119.101 120.400 -0.241 0.000 2.614 364 D HA 0.719 5.730 4.640 0.619 0.000 0.264 364 D C 0.699 176.884 176.300 -0.191 0.000 1.092 364 D CA 1.285 55.165 54.000 -0.199 0.000 1.071 364 D CB 1.298 41.988 40.800 -0.183 0.000 1.443 364 D HN 1.429 nan 8.370 nan 0.000 0.528 365 G N -0.491 108.225 108.800 -0.141 0.000 2.610 365 G HA2 0.419 4.750 3.960 0.619 0.000 0.304 365 G HA3 0.419 4.750 3.960 0.619 0.000 0.304 365 G C -0.391 174.425 174.900 -0.142 0.000 1.309 365 G CA -0.081 44.939 45.100 -0.134 0.000 0.906 365 G HN 0.839 nan 8.290 nan 0.000 0.521 366 A N 0.080 122.815 122.820 -0.142 0.000 2.425 366 A HA 0.573 5.264 4.320 0.619 0.000 0.249 366 A C 0.693 178.124 177.584 -0.254 0.000 1.084 366 A CA 0.028 51.965 52.037 -0.166 0.000 0.781 366 A CB 0.089 19.010 19.000 -0.132 0.000 1.019 366 A HN 0.808 nan 8.150 nan 0.000 0.490 367 N N 1.365 119.839 118.700 -0.377 0.000 2.530 367 N HA 0.155 5.266 4.740 0.619 0.000 0.273 367 N C -1.077 174.059 175.510 -0.624 0.000 1.173 367 N CA 0.081 52.720 53.050 -0.685 0.000 0.967 367 N CB 1.222 38.922 38.487 -1.312 0.000 1.109 367 N HN 0.636 nan 8.380 nan 0.000 0.453 368 D N 2.147 122.206 120.400 -0.569 0.000 2.460 368 D HA 0.192 5.203 4.640 0.619 0.000 0.268 368 D C 0.321 176.422 176.300 -0.332 0.000 1.153 368 D CA -0.507 53.285 54.000 -0.347 0.000 0.929 368 D CB -0.234 40.470 40.800 -0.159 0.000 1.015 368 D HN 0.360 nan 8.370 nan 0.000 0.502 369 F N 0.882 120.722 119.950 -0.184 0.000 2.325 369 F HA -0.114 4.783 4.527 0.618 0.000 0.299 369 F C 2.397 178.187 175.800 -0.018 0.000 1.090 369 F CA 0.218 58.073 58.000 -0.243 0.000 1.392 369 F CB 0.251 39.103 39.000 -0.247 0.000 1.053 369 F HN 0.304 nan 8.300 nan 0.000 0.521 370 Q N 0.716 120.610 119.800 0.156 0.000 2.050 370 Q HA -0.233 4.478 4.340 0.619 0.000 0.202 370 Q C 2.134 178.205 176.000 0.119 0.000 0.980 370 Q CA 1.828 57.711 55.803 0.134 0.000 0.840 370 Q CB -0.356 28.431 28.738 0.082 0.000 0.898 370 Q HN 0.354 nan 8.270 nan 0.000 0.424 371 M N -0.382 119.273 119.600 0.093 0.000 2.132 371 M HA 0.013 4.864 4.480 0.619 0.000 0.263 371 M C 1.856 178.300 176.300 0.240 0.000 1.065 371 M CA 1.904 57.276 55.300 0.120 0.000 1.122 371 M CB -0.650 32.025 32.600 0.124 0.000 1.365 371 M HN 0.239 nan 8.290 nan 0.000 0.411 372 A N -0.204 122.757 122.820 0.235 0.000 1.940 372 A HA -0.193 4.498 4.320 0.619 0.000 0.219 372 A C 1.877 179.719 177.584 0.431 0.000 1.176 372 A CA 2.178 54.414 52.037 0.331 0.000 0.631 372 A CB -1.129 17.891 19.000 0.032 0.000 0.814 372 A HN 0.568 nan 8.150 nan 0.000 0.446 373 D N -0.575 120.063 120.400 0.396 0.000 2.178 373 D HA -0.101 4.910 4.640 0.619 0.000 0.201 373 D C 2.179 178.589 176.300 0.183 0.000 0.980 373 D CA 0.939 55.148 54.000 0.348 0.000 0.842 373 D CB -0.295 40.684 40.800 0.298 0.000 0.948 373 D HN 0.487 nan 8.370 nan 0.000 0.472 374 R N -0.484 120.082 120.500 0.111 0.000 2.081 374 R HA -0.128 4.583 4.340 0.619 0.000 0.235 374 R C 2.271 178.520 176.300 -0.086 0.000 1.131 374 R CA 0.913 56.997 56.100 -0.026 0.000 0.960 374 R CB -0.396 29.832 30.300 -0.120 0.000 0.856 374 R HN 0.289 nan 8.270 nan 0.000 0.436 375 Y N 0.714 120.959 120.300 -0.091 0.000 2.181 375 Y HA -0.184 4.739 4.550 0.621 0.000 0.288 375 Y C 2.344 178.172 175.900 -0.121 0.000 1.146 375 Y CA 1.012 58.984 58.100 -0.213 0.000 1.164 375 Y CB -0.132 38.056 38.460 -0.453 0.000 0.982 375 Y HN -0.006 nan 8.280 nan 0.000 0.515 376 I N 0.054 120.698 120.570 0.123 0.000 2.226 376 I HA -0.286 4.256 4.170 0.619 0.000 0.245 376 I C 1.609 177.779 176.117 0.089 0.000 1.100 376 I CA 1.618 62.958 61.300 0.066 0.000 1.374 376 I CB -0.959 37.100 38.000 0.097 0.000 1.057 376 I HN 0.274 nan 8.210 nan 0.000 0.413 377 D N 0.609 121.049 120.400 0.066 0.000 2.144 377 D HA -0.150 4.862 4.640 0.619 0.000 0.200 377 D C 2.125 178.435 176.300 0.017 0.000 0.978 377 D CA 0.786 54.810 54.000 0.041 0.000 0.833 377 D CB -0.296 40.519 40.800 0.025 0.000 0.961 377 D HN 0.202 nan 8.370 nan 0.000 0.470 378 L N 0.268 121.483 121.223 -0.013 0.000 2.017 378 L HA -0.091 4.621 4.340 0.619 0.000 0.208 378 L C 2.145 179.015 176.870 0.000 0.000 1.073 378 L CA 1.588 56.405 54.840 -0.038 0.000 0.745 378 L CB -0.476 41.522 42.059 -0.101 0.000 0.894 378 L HN -0.049 nan 8.230 nan 0.000 0.432 379 M N -0.920 118.709 119.600 0.047 0.000 2.175 379 M HA -0.132 4.719 4.480 0.619 0.000 0.264 379 M C 2.285 178.640 176.300 0.092 0.000 1.063 379 M CA 1.577 56.935 55.300 0.097 0.000 1.119 379 M CB -0.574 32.144 32.600 0.198 0.000 1.377 379 M HN 0.472 nan 8.290 nan 0.000 0.415 380 A N 0.245 123.125 122.820 0.101 0.000 1.898 380 A HA -0.209 4.482 4.320 0.619 0.000 0.216 380 A C 2.009 179.609 177.584 0.027 0.000 1.181 380 A CA 1.901 53.981 52.037 0.071 0.000 0.620 380 A CB -0.792 18.256 19.000 0.079 0.000 0.819 380 A HN 0.578 nan 8.150 nan 0.000 0.442 381 E N -0.598 119.612 120.200 0.015 0.000 2.085 381 E HA -0.209 4.512 4.350 0.619 0.000 0.194 381 E C 1.477 178.069 176.600 -0.013 0.000 0.994 381 E CA 1.000 57.397 56.400 -0.004 0.000 0.801 381 E CB -0.010 29.681 29.700 -0.015 0.000 0.743 381 E HN 0.359 nan 8.360 nan 0.000 0.453 382 R N 0.328 120.820 120.500 -0.014 0.000 2.334 382 R HA 0.125 4.837 4.340 0.619 0.000 0.216 382 R C 0.174 176.461 176.300 -0.022 0.000 0.905 382 R CA 0.023 56.108 56.100 -0.025 0.000 1.064 382 R CB 0.171 30.448 30.300 -0.037 0.000 1.046 382 R HN 0.138 nan 8.270 nan 0.000 0.508 383 K N 1.059 121.449 120.400 -0.017 0.000 3.077 383 K HA -0.170 4.522 4.320 0.619 0.000 0.264 383 K C -0.418 176.152 176.600 -0.050 0.000 1.008 383 K CA 0.638 56.903 56.287 -0.038 0.000 0.740 383 K CB -1.669 30.802 32.500 -0.049 0.000 1.273 383 K HN 0.257 nan 8.250 nan 0.000 0.477 384 I N 1.242 121.796 120.570 -0.026 0.000 2.337 384 I HA 0.077 4.619 4.170 0.619 0.000 0.291 384 I C 1.461 177.490 176.117 -0.147 0.000 1.046 384 I CA -0.045 61.227 61.300 -0.047 0.000 1.324 384 I CB 1.009 39.023 38.000 0.024 0.000 1.409 384 I HN 0.196 nan 8.210 nan 0.000 0.494 385 G N 7.345 115.887 108.800 -0.430 0.000 2.569 385 G HA2 0.285 4.617 3.960 0.619 0.000 0.249 385 G HA3 0.285 4.617 3.960 0.619 0.000 0.249 385 G C -0.956 173.325 174.900 -1.031 0.000 1.216 385 G CA -0.368 44.234 45.100 -0.829 0.000 0.845 385 G HN 0.814 nan 8.290 nan 0.000 0.568 386 W N -0.391 120.554 121.300 -0.591 0.000 3.213 386 W HA 0.587 5.616 4.660 0.616 0.000 0.318 386 W C -1.154 175.534 176.519 0.281 0.000 1.248 386 W CA -1.022 56.246 57.345 -0.129 0.000 1.187 386 W CB 0.959 30.432 29.460 0.021 0.000 1.403 386 W HN 0.796 nan 8.180 nan 0.000 0.556 387 T N -0.065 114.975 114.554 0.810 0.000 2.890 387 T HA 0.333 5.054 4.350 0.619 0.000 0.295 387 T C -0.754 174.235 174.700 0.482 0.000 0.993 387 T CA -0.797 61.678 62.100 0.626 0.000 0.979 387 T CB 2.491 71.624 68.868 0.441 0.000 0.967 387 T HN 0.485 nan 8.240 nan 0.000 0.441 388 K N 2.756 123.359 120.400 0.340 0.000 2.218 388 K HA 0.155 4.846 4.320 0.619 0.000 0.276 388 K C -0.543 175.998 176.600 -0.100 0.000 1.022 388 K CA -0.831 55.261 56.287 -0.326 0.000 0.946 388 K CB 0.785 32.988 32.500 -0.496 0.000 1.000 388 K HN 0.750 nan 8.250 nan 0.000 0.468 389 W N 5.919 126.956 121.300 -0.438 0.000 2.358 389 W HA 0.077 5.100 4.660 0.604 0.000 0.307 389 W C -0.801 175.567 176.519 -0.252 0.000 1.203 389 W CA -0.184 56.995 57.345 -0.276 0.000 1.279 389 W CB 0.317 29.625 29.460 -0.253 0.000 1.264 389 W HN 0.806 nan 8.180 nan 0.000 0.474 390 N N 3.368 121.806 118.700 -0.435 0.000 2.927 390 N HA 0.166 5.278 4.740 0.619 0.000 0.248 390 N C -1.938 173.371 175.510 -0.336 0.000 1.443 390 N CA -0.835 51.876 53.050 -0.565 0.000 0.870 390 N CB 0.856 38.483 38.487 -1.434 0.000 1.444 390 N HN 0.243 nan 8.380 nan 0.000 0.519 391 Y N 1.161 121.231 120.300 -0.382 0.000 2.724 391 Y HA 0.517 5.438 4.550 0.619 0.000 0.332 391 Y C -0.395 175.388 175.900 -0.194 0.000 1.276 391 Y CA 0.016 57.931 58.100 -0.307 0.000 1.597 391 Y CB -0.520 37.779 38.460 -0.267 0.000 1.584 391 Y HN 0.817 nan 8.280 nan 0.000 0.478 392 S N 0.592 116.110 115.700 -0.304 0.000 2.688 392 S HA 0.320 5.162 4.470 0.619 0.000 0.275 392 S C -0.743 173.799 174.600 -0.097 0.000 1.175 392 S CA -0.636 57.415 58.200 -0.248 0.000 0.818 392 S CB 1.430 64.232 63.200 -0.664 0.000 1.157 392 S HN 0.372 nan 8.310 nan 0.000 0.482 393 D N 0.016 120.396 120.400 -0.033 0.000 2.643 393 D HA 0.231 5.242 4.640 0.619 0.000 0.244 393 D C -0.116 176.213 176.300 0.049 0.000 1.257 393 D CA -0.251 53.802 54.000 0.088 0.000 0.831 393 D CB -0.484 40.426 40.800 0.184 0.000 1.043 393 D HN 0.508 nan 8.370 nan 0.000 0.488 394 D N 0.096 120.366 120.400 -0.217 0.000 2.419 394 D HA -0.081 4.931 4.640 0.619 0.000 0.236 394 D C 1.235 177.514 176.300 -0.034 0.000 1.165 394 D CA -0.213 53.713 54.000 -0.124 0.000 0.882 394 D CB 0.389 40.914 40.800 -0.459 0.000 1.201 394 D HN 0.181 nan 8.370 nan 0.000 0.443 395 F N 1.022 120.991 119.950 0.032 0.000 2.365 395 F HA 0.105 5.004 4.527 0.621 0.000 0.300 395 F C 0.998 176.792 175.800 -0.011 0.000 1.090 395 F CA 0.227 58.235 58.000 0.013 0.000 1.408 395 F CB -0.356 38.650 39.000 0.009 0.000 1.060 395 F HN -0.011 nan 8.300 nan 0.000 0.534 396 R N 1.331 121.370 120.500 -0.768 0.000 2.694 396 R HA 0.086 4.797 4.340 0.619 0.000 0.268 396 R C 1.830 177.989 176.300 -0.235 0.000 1.061 396 R CA 0.422 56.188 56.100 -0.557 0.000 1.133 396 R CB 0.694 30.624 30.300 -0.616 0.000 1.020 396 R HN 0.396 nan 8.270 nan 0.000 0.475 397 S N 0.715 116.323 115.700 -0.154 0.000 2.423 397 S HA -0.107 4.735 4.470 0.619 0.000 0.231 397 S C 1.868 176.406 174.600 -0.102 0.000 1.014 397 S CA 0.892 59.035 58.200 -0.095 0.000 0.965 397 S CB -0.137 63.011 63.200 -0.087 0.000 0.785 397 S HN 0.820 nan 8.310 nan 0.000 0.495 398 G N 1.266 109.990 108.800 -0.127 0.000 2.484 398 G HA2 0.364 4.696 3.960 0.619 0.000 0.218 398 G HA3 0.364 4.696 3.960 0.619 0.000 0.218 398 G C 0.518 175.306 174.900 -0.186 0.000 1.130 398 G CA 0.209 45.242 45.100 -0.112 0.000 0.784 398 G HN 0.841 nan 8.290 nan 0.000 0.543 399 A N 0.679 123.355 122.820 -0.241 0.000 2.454 399 A HA 0.443 5.134 4.320 0.619 0.000 0.260 399 A C 1.674 179.122 177.584 -0.226 0.000 1.106 399 A CA 0.198 52.055 52.037 -0.300 0.000 0.780 399 A CB 0.780 19.590 19.000 -0.318 0.000 1.044 399 A HN 0.795 nan 8.150 nan 0.000 0.498 400 V N 0.860 120.585 119.914 -0.316 0.000 2.759 400 V HA 0.059 4.550 4.120 0.619 0.000 0.256 400 V C 0.481 176.365 176.094 -0.350 0.000 1.080 400 V CA 0.845 62.950 62.300 -0.325 0.000 1.101 400 V CB -1.242 30.369 31.823 -0.353 0.000 0.698 400 V HN 0.492 nan 8.190 nan 0.000 0.477 401 F N 0.634 120.583 119.950 -0.001 0.000 2.470 401 F HA 0.673 5.570 4.527 0.616 0.000 0.329 401 F C 0.521 176.326 175.800 0.008 0.000 1.072 401 F CA -1.550 56.464 58.000 0.023 0.000 0.989 401 F CB 0.798 39.806 39.000 0.012 0.000 1.193 401 F HN -0.075 nan 8.300 nan 0.000 0.481 402 Q N 2.288 122.231 119.800 0.238 0.000 2.352 402 Q HA 0.226 4.938 4.340 0.619 0.000 0.260 402 Q C -2.351 173.726 176.000 0.130 0.000 0.976 402 Q CA -1.856 54.029 55.803 0.138 0.000 0.881 402 Q CB 0.494 29.293 28.738 0.101 0.000 1.235 402 Q HN 0.203 nan 8.270 nan 0.000 0.419 403 P HA -0.094 nan 4.420 nan 0.000 0.261 403 P C 0.662 178.018 177.300 0.093 0.000 1.173 403 P CA 1.423 64.601 63.100 0.130 0.000 0.760 403 P CB 0.286 32.067 31.700 0.135 0.000 0.783 404 G N 2.033 110.893 108.800 0.100 0.000 2.234 404 G HA2 -0.293 4.038 3.960 0.619 0.000 0.235 404 G HA3 -0.293 4.038 3.960 0.619 0.000 0.235 404 G C 1.259 176.164 174.900 0.008 0.000 0.997 404 G CA 0.502 45.637 45.100 0.058 0.000 0.623 404 G HN 0.455 nan 8.290 nan 0.000 0.514 405 T N 0.313 114.859 114.554 -0.013 0.000 2.746 405 T HA -0.167 4.554 4.350 0.619 0.000 0.267 405 T C 2.468 177.046 174.700 -0.203 0.000 1.039 405 T CA 1.985 63.985 62.100 -0.167 0.000 1.142 405 T CB -0.492 68.263 68.868 -0.188 0.000 0.866 405 T HN 0.634 nan 8.240 nan 0.000 0.444 406 C N 1.635 120.934 119.300 -0.001 0.000 2.446 406 C HA 0.157 4.988 4.460 0.619 0.000 0.277 406 C C 3.237 178.316 174.990 0.147 0.000 1.275 406 C CA 0.188 59.287 59.018 0.136 0.000 1.727 406 C CB -1.438 26.347 27.740 0.075 0.000 2.010 406 C HN 0.648 nan 8.230 nan 0.000 0.486 407 A N 0.327 123.233 122.820 0.143 0.000 1.972 407 A HA -0.132 4.560 4.320 0.619 0.000 0.219 407 A C 2.196 179.796 177.584 0.027 0.000 1.169 407 A CA 2.079 54.181 52.037 0.110 0.000 0.635 407 A CB -0.584 18.468 19.000 0.086 0.000 0.810 407 A HN 0.553 nan 8.150 nan 0.000 0.446 408 S N -1.530 114.145 115.700 -0.042 0.000 2.562 408 S HA 0.321 5.162 4.470 0.619 0.000 0.221 408 S C 1.379 175.888 174.600 -0.153 0.000 0.975 408 S CA 0.774 58.915 58.200 -0.099 0.000 0.918 408 S CB -0.102 63.015 63.200 -0.138 0.000 0.772 408 S HN 1.619 nan 8.310 nan 0.000 0.531 409 G N 1.082 109.793 108.800 -0.147 0.000 2.176 409 G HA2 0.086 4.417 3.960 0.619 0.000 0.252 409 G HA3 0.086 4.417 3.960 0.619 0.000 0.252 409 G C 0.546 175.096 174.900 -0.584 0.000 1.024 409 G CA 0.002 45.036 45.100 -0.110 0.000 0.755 409 G HN 1.237 nan 8.290 nan 0.000 0.507 410 G N -1.175 106.889 108.800 -1.226 0.000 2.396 410 G HA2 0.360 4.691 3.960 0.619 0.000 0.254 410 G HA3 0.360 4.691 3.960 0.619 0.000 0.254 410 G C -2.289 172.127 174.900 -0.808 0.000 1.248 410 G CA 0.135 44.176 45.100 -1.764 0.000 1.033 410 G HN 0.946 nan 8.290 nan 0.000 0.502 411 P HA 0.320 nan 4.420 nan 0.000 0.273 411 P C -0.309 176.587 177.300 -0.672 0.000 1.250 411 P CA -0.117 62.610 63.100 -0.621 0.000 0.793 411 P CB 0.395 31.967 31.700 -0.213 0.000 1.011 412 W N 0.634 121.958 121.300 0.040 0.000 3.151 412 W HA 0.266 5.302 4.660 0.627 0.000 0.424 412 W C 0.579 177.462 176.519 0.607 0.000 1.012 412 W CA -0.274 57.171 57.345 0.166 0.000 2.018 412 W CB -0.012 29.530 29.460 0.137 0.000 1.087 412 W HN 0.351 nan 8.180 nan 0.000 0.740 413 S N -1.776 114.207 115.700 0.472 0.000 2.727 413 S HA 0.838 5.679 4.470 0.619 0.000 0.278 413 S C 0.486 175.196 174.600 0.183 0.000 1.186 413 S CA -0.323 58.087 58.200 0.350 0.000 0.836 413 S CB 1.193 64.552 63.200 0.266 0.000 1.186 413 S HN 0.652 nan 8.310 nan 0.000 0.499 414 G N 1.890 110.756 108.800 0.109 0.000 2.561 414 G HA2 -0.342 3.989 3.960 0.619 0.000 0.289 414 G HA3 -0.342 3.989 3.960 0.619 0.000 0.289 414 G C 1.135 176.076 174.900 0.069 0.000 1.169 414 G CA 1.641 46.780 45.100 0.065 0.000 0.980 414 G HN 2.241 nan 8.290 nan 0.000 0.550 415 S N -0.367 115.362 115.700 0.048 0.000 2.507 415 S HA 0.114 4.956 4.470 0.619 0.000 0.235 415 S C 2.130 176.766 174.600 0.060 0.000 0.988 415 S CA 1.929 60.155 58.200 0.043 0.000 0.944 415 S CB -0.057 63.155 63.200 0.020 0.000 0.762 415 S HN 1.072 nan 8.310 nan 0.000 0.526 416 S N 1.141 116.892 115.700 0.084 0.000 2.527 416 S HA 0.311 5.152 4.470 0.619 0.000 0.222 416 S C 0.513 175.265 174.600 0.253 0.000 0.985 416 S CA 0.047 58.324 58.200 0.128 0.000 0.921 416 S CB -0.325 62.921 63.200 0.076 0.000 0.772 416 S HN 0.490 nan 8.310 nan 0.000 0.529 417 L N 2.365 123.720 121.223 0.220 0.000 2.292 417 L HA 0.313 5.024 4.340 0.619 0.000 0.284 417 L C 0.471 177.410 176.870 0.115 0.000 1.065 417 L CA -0.535 54.421 54.840 0.193 0.000 0.806 417 L CB 0.713 42.857 42.059 0.141 0.000 1.175 417 L HN -0.016 nan 8.230 nan 0.000 0.431 418 K N 1.387 121.842 120.400 0.090 0.000 2.187 418 K HA 0.178 4.870 4.320 0.619 0.000 0.247 418 K C 1.090 177.745 176.600 0.092 0.000 1.019 418 K CA 0.121 56.452 56.287 0.074 0.000 0.893 418 K CB 0.691 33.218 32.500 0.044 0.000 1.025 418 K HN 0.743 nan 8.250 nan 0.000 0.500 419 A N 1.101 123.992 122.820 0.119 0.000 1.908 419 A HA -0.218 4.473 4.320 0.619 0.000 0.218 419 A C 2.243 179.983 177.584 0.260 0.000 1.181 419 A CA 2.443 54.590 52.037 0.183 0.000 0.627 419 A CB -0.898 18.258 19.000 0.259 0.000 0.818 419 A HN 0.815 nan 8.150 nan 0.000 0.445 420 S N -0.476 115.402 115.700 0.296 0.000 2.399 420 S HA 0.014 4.855 4.470 0.619 0.000 0.231 420 S C 2.008 176.763 174.600 0.259 0.000 1.022 420 S CA 1.376 59.775 58.200 0.332 0.000 0.983 420 S CB -1.117 62.171 63.200 0.147 0.000 0.803 420 S HN 0.703 nan 8.310 nan 0.000 0.480 421 G N 1.223 110.103 108.800 0.134 0.000 2.421 421 G HA2 -0.214 4.118 3.960 0.619 0.000 0.216 421 G HA3 -0.214 4.118 3.960 0.619 0.000 0.216 421 G C 1.539 176.431 174.900 -0.013 0.000 1.171 421 G CA 0.981 46.128 45.100 0.078 0.000 0.775 421 G HN 0.540 nan 8.290 nan 0.000 0.543 422 Q N -0.397 119.404 119.800 0.002 0.000 2.124 422 Q HA -0.110 4.601 4.340 0.619 0.000 0.202 422 Q C 2.053 178.008 176.000 -0.075 0.000 0.977 422 Q CA 1.555 57.315 55.803 -0.071 0.000 0.850 422 Q CB -0.564 28.154 28.738 -0.033 0.000 0.901 422 Q HN 0.640 nan 8.270 nan 0.000 0.429 423 W N -0.788 120.375 121.300 -0.228 0.000 2.355 423 W HA -0.170 4.859 4.660 0.616 0.000 0.309 423 W C 1.979 178.419 176.519 -0.132 0.000 1.206 423 W CA 1.882 59.052 57.345 -0.292 0.000 1.284 423 W CB -0.546 28.581 29.460 -0.554 0.000 1.145 423 W HN 0.044 nan 8.180 nan 0.000 0.502 424 V N 1.682 121.670 119.914 0.124 0.000 2.453 424 V HA -0.194 4.297 4.120 0.619 0.000 0.247 424 V C 2.637 178.676 176.094 -0.091 0.000 1.048 424 V CA 2.356 64.654 62.300 -0.003 0.000 1.049 424 V CB -0.675 31.344 31.823 0.327 0.000 0.672 424 V HN 0.281 nan 8.190 nan 0.000 0.457 425 R N -0.457 119.864 120.500 -0.299 0.000 2.081 425 R HA -0.134 4.577 4.340 0.619 0.000 0.235 425 R C 2.390 178.500 176.300 -0.316 0.000 1.131 425 R CA 1.976 57.734 56.100 -0.571 0.000 0.960 425 R CB -0.347 29.297 30.300 -1.093 0.000 0.856 425 R HN 0.554 nan 8.270 nan 0.000 0.436 426 S N 0.551 116.081 115.700 -0.282 0.000 2.383 426 S HA -0.059 4.782 4.470 0.619 0.000 0.227 426 S C 1.658 176.139 174.600 -0.198 0.000 1.026 426 S CA 0.962 59.028 58.200 -0.224 0.000 0.981 426 S CB 0.002 63.066 63.200 -0.227 0.000 0.818 426 S HN 0.265 nan 8.310 nan 0.000 0.472 427 K N 1.509 121.749 120.400 -0.265 0.000 2.057 427 K HA 0.065 4.756 4.320 0.619 0.000 0.207 427 K C 1.955 178.564 176.600 0.015 0.000 1.049 427 K CA 0.935 57.127 56.287 -0.159 0.000 0.931 427 K CB -0.813 31.555 32.500 -0.220 0.000 0.714 427 K HN 0.369 nan 8.250 nan 0.000 0.440 428 L N 0.928 122.186 121.223 0.058 0.000 2.217 428 L HA -0.135 4.576 4.340 0.619 0.000 0.211 428 L C 2.357 179.252 176.870 0.043 0.000 1.107 428 L CA 0.994 55.886 54.840 0.087 0.000 0.783 428 L CB -0.237 41.925 42.059 0.171 0.000 0.919 428 L HN 0.228 nan 8.230 nan 0.000 0.442 429 Q N -0.848 118.953 119.800 0.001 0.000 2.389 429 Q HA 0.038 4.749 4.340 0.619 0.000 0.204 429 Q C 0.551 176.552 176.000 0.001 0.000 0.944 429 Q CA 0.087 55.892 55.803 0.002 0.000 0.908 429 Q CB 0.423 29.141 28.738 -0.033 0.000 1.002 429 Q HN 0.365 nan 8.270 nan 0.000 0.493 430 S N 0.000 115.694 115.700 -0.009 0.000 2.498 430 S HA 0.000 4.842 4.470 0.619 0.000 0.327 430 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 430 S CB 0.000 63.208 63.200 0.014 0.000 0.593 430 S HN 0.000 nan 8.310 nan 0.000 0.517