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 1dy7_1_A DATA FIRST_RESID 134 DATA SEQUENCE PPEFGMKEMR ESWKVHVAPE DRPTQQENDW DLENLFSVTL RDAGQIALID DATA SEQUENCE GATYEIKSVL DTGYAVHISR LSASGRYLFV IGRDGKVNMI DLWMKEPTTV DATA SEQUENCE AEIKIGSEAR SIETSKMEGW EDKYAIAGAY WPPQYVIMDG ETLEPKKIQS DATA SEQUENCE TRGMTYDEQE YHPEPRVAAI LASHYRPEFI VNVKETGKIL LVDYTDLDNL DATA SEQUENCE KTTEISAERF LHDGGLDGSH RYFITAANAR NKLVVIDTKE GKLVAIEDTG DATA SEQUENCE GQTPHPGRGA NFVHPTFGPV WATSHMGDDS VALIGTDPEG HPDNAWKILD DATA SEQUENCE SFPALGGGSL FIKTHPNSQY LYVDATLNPE AEISGSVAVF DIKAMTGDGS DATA SEQUENCE DPEFKTLPIA EWAGITEGQP RVVQGEFNKD GTEVWFSVWN GKDQESALVV DATA SEQUENCE VDDKTLELKH VIKDERLVTP TGKFNVYNTM TDTY 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 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P C 0.000 177.424 177.300 0.207 0.000 1.155 134 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 134 P CB 0.000 31.361 31.700 -0.564 0.000 0.726 135 P HA 0.244 nan 4.420 nan 0.000 0.271 135 P C -0.366 177.215 177.300 0.467 0.000 1.216 135 P CA 0.003 63.282 63.100 0.299 0.000 0.776 135 P CB 1.256 33.097 31.700 0.235 0.000 0.881 136 E N 0.929 121.309 120.200 0.299 0.000 2.312 136 E HA 0.373 4.725 4.350 0.004 0.000 0.259 136 E C -0.960 175.783 176.600 0.238 0.000 1.122 136 E CA -0.295 56.234 56.400 0.216 0.000 0.922 136 E CB 0.686 30.448 29.700 0.105 0.000 1.109 136 E HN 0.454 nan 8.360 nan 0.000 0.442 137 F N 0.165 120.115 119.950 0.001 0.000 3.094 137 F HA 0.367 4.897 4.527 0.004 0.000 0.385 137 F C 0.138 175.914 175.800 -0.040 0.000 1.231 137 F CA -0.325 57.675 58.000 0.000 0.000 1.207 137 F CB 0.720 39.728 39.000 0.013 0.000 1.703 137 F HN 0.442 nan 8.300 nan 0.000 0.610 138 G N 2.221 110.950 108.800 -0.118 0.000 2.702 138 G HA2 0.280 4.242 3.960 0.004 0.000 0.254 138 G HA3 0.280 4.242 3.960 0.004 0.000 0.254 138 G C 0.693 175.518 174.900 -0.125 0.000 1.380 138 G CA -0.532 44.515 45.100 -0.089 0.000 1.042 138 G HN 0.529 nan 8.290 nan 0.000 0.557 139 M N -0.267 119.276 119.600 -0.094 0.000 2.108 139 M HA 0.003 4.486 4.480 0.004 0.000 0.261 139 M C 2.332 178.578 176.300 -0.091 0.000 1.066 139 M CA 1.943 57.192 55.300 -0.085 0.000 1.107 139 M CB -0.424 32.132 32.600 -0.072 0.000 1.356 139 M HN 0.601 nan 8.290 nan 0.000 0.406 140 K N -0.529 119.810 120.400 -0.102 0.000 2.032 140 K HA -0.226 4.096 4.320 0.004 0.000 0.209 140 K C 1.667 178.183 176.600 -0.140 0.000 1.048 140 K CA 2.028 58.261 56.287 -0.091 0.000 0.927 140 K CB -0.072 32.378 32.500 -0.082 0.000 0.712 140 K HN 0.324 nan 8.250 nan 0.000 0.441 141 E N 0.403 120.429 120.200 -0.290 0.000 2.072 141 E HA -0.141 4.211 4.350 0.004 0.000 0.191 141 E C 1.981 178.361 176.600 -0.367 0.000 0.985 141 E CA 1.606 57.691 56.400 -0.526 0.000 0.801 141 E CB -0.090 28.895 29.700 -1.191 0.000 0.750 141 E HN 0.344 nan 8.360 nan 0.000 0.452 142 M N -0.082 119.394 119.600 -0.205 0.000 2.117 142 M HA -0.114 4.369 4.480 0.004 0.000 0.262 142 M C 2.198 178.569 176.300 0.120 0.000 1.065 142 M CA 1.442 56.802 55.300 0.099 0.000 1.114 142 M CB -0.238 32.415 32.600 0.089 0.000 1.361 142 M HN -0.011 nan 8.290 nan 0.000 0.408 143 R N 0.183 120.729 120.500 0.076 0.000 2.120 143 R HA -0.124 4.218 4.340 0.004 0.000 0.234 143 R C 1.927 178.353 176.300 0.210 0.000 1.123 143 R CA 1.175 57.396 56.100 0.202 0.000 0.975 143 R CB -0.254 30.133 30.300 0.145 0.000 0.866 143 R HN 0.508 nan 8.270 nan 0.000 0.446 144 E N 0.072 120.332 120.200 0.100 0.000 2.150 144 E HA -0.122 4.230 4.350 0.004 0.000 0.193 144 E C 1.844 178.512 176.600 0.114 0.000 0.985 144 E CA 1.479 57.926 56.400 0.077 0.000 0.814 144 E CB 0.123 29.835 29.700 0.019 0.000 0.752 144 E HN 0.301 nan 8.360 nan 0.000 0.466 145 S N -0.248 115.551 115.700 0.166 0.000 2.528 145 S HA -0.072 4.400 4.470 0.004 0.000 0.219 145 S C 0.303 175.040 174.600 0.228 0.000 0.985 145 S CA -0.512 57.806 58.200 0.197 0.000 0.914 145 S CB -0.167 63.194 63.200 0.269 0.000 0.776 145 S HN 0.298 nan 8.310 nan 0.000 0.526 146 W N 3.339 124.656 121.300 0.028 0.000 2.419 146 W HA 0.602 5.264 4.660 0.003 0.000 0.312 146 W C -0.821 175.671 176.519 -0.045 0.000 1.323 146 W CA -1.139 56.203 57.345 -0.006 0.000 1.293 146 W CB 0.150 29.607 29.460 -0.005 0.000 1.324 146 W HN -0.094 nan 8.180 nan 0.000 0.512 147 K N 4.417 124.650 120.400 -0.278 0.000 2.471 147 K HA 0.448 4.770 4.320 0.004 0.000 0.252 147 K C -1.331 174.850 176.600 -0.698 0.000 0.938 147 K CA -0.738 55.236 56.287 -0.522 0.000 0.796 147 K CB 2.084 34.385 32.500 -0.331 0.000 1.161 147 K HN 0.149 nan 8.250 nan 0.000 0.425 148 V N 5.264 124.766 119.914 -0.686 0.000 2.318 148 V HA 0.129 4.251 4.120 0.004 0.000 0.271 148 V C 0.673 176.574 176.094 -0.322 0.000 1.030 148 V CA -0.533 61.492 62.300 -0.458 0.000 0.844 148 V CB 0.661 32.269 31.823 -0.359 0.000 1.015 148 V HN 0.807 nan 8.190 nan 0.000 0.460 149 H N 3.185 122.205 119.070 -0.084 0.000 2.363 149 H HA 0.123 4.681 4.556 0.003 0.000 0.301 149 H C 0.429 175.730 175.328 -0.044 0.000 1.074 149 H CA 1.025 57.039 56.048 -0.057 0.000 1.354 149 H CB 0.533 30.276 29.762 -0.031 0.000 1.397 149 H HN 0.399 nan 8.280 nan 0.000 0.516 150 V N 1.392 121.348 119.914 0.070 0.000 2.380 150 V HA 0.492 4.615 4.120 0.004 0.000 0.286 150 V C 0.224 176.323 176.094 0.008 0.000 1.015 150 V CA -1.048 61.275 62.300 0.039 0.000 0.834 150 V CB 1.148 33.003 31.823 0.053 0.000 1.009 150 V HN 0.354 nan 8.190 nan 0.000 0.428 151 A N 6.602 129.419 122.820 -0.005 0.000 2.466 151 A HA 0.475 4.798 4.320 0.004 0.000 0.238 151 A C -1.183 176.408 177.584 0.013 0.000 1.074 151 A CA -0.695 51.336 52.037 -0.010 0.000 0.774 151 A CB 0.014 19.005 19.000 -0.015 0.000 1.015 151 A HN 0.659 nan 8.150 nan 0.000 0.498 152 P HA -0.229 nan 4.420 nan 0.000 0.216 152 P C 1.282 178.606 177.300 0.039 0.000 1.153 152 P CA 1.772 64.891 63.100 0.033 0.000 0.858 152 P CB 0.043 31.756 31.700 0.022 0.000 0.789 153 E N -0.591 119.624 120.200 0.026 0.000 2.338 153 E HA -0.179 4.174 4.350 0.004 0.000 0.197 153 E C 0.553 177.169 176.600 0.027 0.000 1.007 153 E CA 1.194 57.609 56.400 0.026 0.000 0.849 153 E CB -0.869 28.841 29.700 0.016 0.000 0.774 153 E HN 0.299 nan 8.360 nan 0.000 0.506 154 D N 0.765 121.181 120.400 0.027 0.000 2.349 154 D HA 0.112 4.754 4.640 0.004 0.000 0.214 154 D C 0.345 176.667 176.300 0.038 0.000 1.063 154 D CA 0.019 54.035 54.000 0.026 0.000 0.847 154 D CB 0.343 41.154 40.800 0.019 0.000 0.933 154 D HN 0.142 nan 8.370 nan 0.000 0.513 155 R N 1.203 121.736 120.500 0.054 0.000 2.549 155 R HA 0.392 4.734 4.340 0.004 0.000 0.267 155 R C -2.199 174.152 176.300 0.087 0.000 1.045 155 R CA -1.447 54.697 56.100 0.074 0.000 1.115 155 R CB 0.134 30.495 30.300 0.101 0.000 1.121 155 R HN -0.099 nan 8.270 nan 0.000 0.543 156 P HA 0.004 nan 4.420 nan 0.000 0.271 156 P C 0.254 177.676 177.300 0.203 0.000 1.233 156 P CA 0.007 63.181 63.100 0.122 0.000 0.789 156 P CB 0.509 32.283 31.700 0.124 0.000 0.951 157 T N -3.391 111.256 114.554 0.156 0.000 3.054 157 T HA 0.196 4.548 4.350 0.004 0.000 0.255 157 T C 0.363 175.158 174.700 0.159 0.000 1.035 157 T CA -0.166 62.051 62.100 0.196 0.000 0.941 157 T CB -0.249 68.676 68.868 0.094 0.000 1.026 157 T HN 0.652 nan 8.240 nan 0.000 0.533 158 Q N -0.249 119.519 119.800 -0.054 0.000 2.575 158 Q HA 0.350 4.692 4.340 0.004 0.000 0.290 158 Q C -1.378 174.142 176.000 -0.799 0.000 0.963 158 Q CA -1.175 54.257 55.803 -0.619 0.000 0.783 158 Q CB 1.002 29.507 28.738 -0.389 0.000 1.467 158 Q HN 0.149 nan 8.270 nan 0.000 0.402 159 Q N 0.532 119.553 119.800 -1.298 0.000 2.255 159 Q HA -0.017 4.326 4.340 0.004 0.000 0.280 159 Q C -0.259 175.486 176.000 -0.425 0.000 1.068 159 Q CA 0.659 55.907 55.803 -0.926 0.000 0.911 159 Q CB 0.566 28.777 28.738 -0.878 0.000 1.157 159 Q HN 0.717 nan 8.270 nan 0.000 0.380 160 E N 2.624 122.662 120.200 -0.271 0.000 2.498 160 E HA 0.023 4.375 4.350 0.004 0.000 0.203 160 E C -0.517 175.966 176.600 -0.195 0.000 1.013 160 E CA -0.066 56.221 56.400 -0.189 0.000 0.927 160 E CB 0.397 30.025 29.700 -0.120 0.000 1.012 160 E HN 0.650 nan 8.360 nan 0.000 0.482 161 N N 0.165 118.701 118.700 -0.273 0.000 2.518 161 N HA 0.058 4.800 4.740 0.004 0.000 0.284 161 N C -0.077 175.327 175.510 -0.177 0.000 1.230 161 N CA -0.656 52.203 53.050 -0.318 0.000 0.941 161 N CB 0.683 38.702 38.487 -0.781 0.000 1.219 161 N HN -0.233 nan 8.380 nan 0.000 0.560 162 D N -2.102 118.294 120.400 -0.006 0.000 2.388 162 D HA 0.090 4.732 4.640 0.004 0.000 0.221 162 D C -0.769 175.682 176.300 0.251 0.000 1.133 162 D CA -0.552 53.505 54.000 0.096 0.000 0.831 162 D CB -0.310 40.549 40.800 0.099 0.000 0.962 162 D HN 0.367 nan 8.370 nan 0.000 0.502 163 W N 1.025 122.320 121.300 -0.007 0.000 2.093 163 W HA 0.327 4.990 4.660 0.005 0.000 0.352 163 W C 0.730 177.254 176.519 0.008 0.000 1.294 163 W CA -0.968 56.382 57.345 0.009 0.000 1.290 163 W CB -0.049 29.428 29.460 0.029 0.000 1.149 163 W HN -0.105 nan 8.180 nan 0.000 0.606 164 D N 1.749 122.300 120.400 0.251 0.000 2.500 164 D HA 0.155 4.797 4.640 0.004 0.000 0.219 164 D C 1.089 177.495 176.300 0.177 0.000 1.137 164 D CA 0.020 54.109 54.000 0.149 0.000 0.946 164 D CB 0.131 40.981 40.800 0.082 0.000 1.022 164 D HN 0.267 nan 8.370 nan 0.000 0.518 165 L N 1.957 123.298 121.223 0.196 0.000 2.083 165 L HA -0.110 4.233 4.340 0.004 0.000 0.209 165 L C 2.013 178.978 176.870 0.159 0.000 1.083 165 L CA 0.984 55.952 54.840 0.213 0.000 0.752 165 L CB -0.149 42.037 42.059 0.212 0.000 0.899 165 L HN 0.363 nan 8.230 nan 0.000 0.433 166 E N -0.235 120.050 120.200 0.142 0.000 2.347 166 E HA -0.175 4.177 4.350 0.004 0.000 0.196 166 E C 1.140 177.795 176.600 0.091 0.000 1.008 166 E CA 0.591 57.083 56.400 0.153 0.000 0.852 166 E CB -0.045 29.773 29.700 0.198 0.000 0.783 166 E HN 0.326 nan 8.360 nan 0.000 0.505 167 N N 0.305 119.043 118.700 0.064 0.000 2.230 167 N HA 0.027 4.769 4.740 0.004 0.000 0.202 167 N C -0.407 175.138 175.510 0.058 0.000 1.119 167 N CA -0.128 52.946 53.050 0.039 0.000 0.851 167 N CB 0.295 38.819 38.487 0.062 0.000 0.990 167 N HN -0.019 nan 8.380 nan 0.000 0.497 168 L N 0.646 121.907 121.223 0.062 0.000 2.439 168 L HA 0.335 4.677 4.340 0.004 0.000 0.269 168 L C -0.796 176.062 176.870 -0.020 0.000 1.179 168 L CA 0.258 55.160 54.840 0.103 0.000 0.828 168 L CB 0.157 42.307 42.059 0.151 0.000 1.106 168 L HN -0.056 nan 8.230 nan 0.000 0.467 169 F N 2.254 122.125 119.950 -0.133 0.000 2.458 169 F HA 0.370 4.898 4.527 0.002 0.000 0.336 169 F C 0.386 176.155 175.800 -0.052 0.000 1.114 169 F CA -0.420 57.454 58.000 -0.211 0.000 0.987 169 F CB 1.801 40.470 39.000 -0.552 0.000 1.130 169 F HN 0.376 nan 8.300 nan 0.000 0.458 170 S N 3.472 119.256 115.700 0.139 0.000 2.410 170 S HA 0.639 5.111 4.470 0.004 0.000 0.304 170 S C -0.965 173.738 174.600 0.171 0.000 1.095 170 S CA -0.475 57.824 58.200 0.165 0.000 1.089 170 S CB 0.110 63.412 63.200 0.170 0.000 0.968 170 S HN 0.365 nan 8.310 nan 0.000 0.480 171 V N 5.679 125.673 119.914 0.134 0.000 2.384 171 V HA 0.360 4.482 4.120 0.004 0.000 0.287 171 V C 0.470 176.599 176.094 0.058 0.000 1.020 171 V CA -0.781 61.571 62.300 0.087 0.000 0.850 171 V CB 1.630 33.515 31.823 0.104 0.000 0.987 171 V HN 0.866 nan 8.190 nan 0.000 0.436 172 T N 6.859 121.424 114.554 0.019 0.000 2.834 172 T HA 0.345 4.697 4.350 0.004 0.000 0.298 172 T C 0.155 174.825 174.700 -0.049 0.000 0.966 172 T CA 0.151 62.240 62.100 -0.018 0.000 1.141 172 T CB 0.077 68.903 68.868 -0.070 0.000 0.905 172 T HN 0.407 nan 8.240 nan 0.000 0.535 173 L N 4.436 125.642 121.223 -0.029 0.000 2.417 173 L HA 0.383 4.725 4.340 0.004 0.000 0.258 173 L C 1.843 178.682 176.870 -0.052 0.000 1.088 173 L CA -0.614 54.214 54.840 -0.019 0.000 0.975 173 L CB 0.269 42.340 42.059 0.020 0.000 1.341 173 L HN 0.664 nan 8.230 nan 0.000 0.431 174 R N 1.134 121.574 120.500 -0.101 0.000 2.132 174 R HA -0.197 4.145 4.340 0.004 0.000 0.233 174 R C 0.845 176.998 176.300 -0.246 0.000 1.125 174 R CA 2.423 58.417 56.100 -0.177 0.000 0.914 174 R CB 0.206 30.400 30.300 -0.176 0.000 0.845 174 R HN 0.552 nan 8.270 nan 0.000 0.431 175 D N -0.521 119.833 120.400 -0.077 0.000 2.363 175 D HA 0.005 4.647 4.640 0.004 0.000 0.220 175 D C 1.079 177.476 176.300 0.162 0.000 0.994 175 D CA 0.914 54.940 54.000 0.043 0.000 0.890 175 D CB 0.247 41.165 40.800 0.196 0.000 0.906 175 D HN 0.408 nan 8.370 nan 0.000 0.530 176 A N -0.023 122.845 122.820 0.079 0.000 2.178 176 A HA 0.419 4.742 4.320 0.004 0.000 0.211 176 A C 1.772 179.426 177.584 0.117 0.000 1.157 176 A CA 0.680 52.783 52.037 0.110 0.000 0.780 176 A CB -0.330 18.716 19.000 0.076 0.000 0.828 176 A HN 0.192 nan 8.150 nan 0.000 0.476 177 G N -0.640 108.196 108.800 0.059 0.000 2.295 177 G HA2 -0.229 3.733 3.960 0.004 0.000 0.287 177 G HA3 -0.229 3.733 3.960 0.004 0.000 0.287 177 G C -0.125 174.815 174.900 0.067 0.000 1.055 177 G CA 0.678 45.828 45.100 0.085 0.000 0.922 177 G HN 0.675 nan 8.290 nan 0.000 0.503 178 Q N -1.319 118.503 119.800 0.038 0.000 2.544 178 Q HA 0.788 5.130 4.340 0.004 0.000 0.291 178 Q C 0.182 176.205 176.000 0.039 0.000 1.068 178 Q CA -0.950 54.882 55.803 0.048 0.000 0.785 178 Q CB 2.322 31.093 28.738 0.055 0.000 1.481 178 Q HN 0.711 nan 8.270 nan 0.000 0.430 179 I N -2.500 118.103 120.570 0.056 0.000 2.828 179 I HA 0.938 5.111 4.170 0.004 0.000 0.302 179 I C -1.209 174.954 176.117 0.076 0.000 1.101 179 I CA -1.205 60.133 61.300 0.064 0.000 1.031 179 I CB 2.169 40.215 38.000 0.078 0.000 1.231 179 I HN 0.573 nan 8.210 nan 0.000 0.427 180 A N 5.742 128.612 122.820 0.082 0.000 2.330 180 A HA 0.780 5.103 4.320 0.004 0.000 0.327 180 A C -0.725 176.922 177.584 0.106 0.000 1.155 180 A CA -0.672 51.417 52.037 0.087 0.000 0.803 180 A CB 1.081 20.130 19.000 0.081 0.000 1.208 180 A HN 0.748 nan 8.150 nan 0.000 0.477 181 L N 3.728 125.009 121.223 0.096 0.000 2.255 181 L HA 0.457 4.799 4.340 0.004 0.000 0.289 181 L C -0.747 176.137 176.870 0.023 0.000 1.046 181 L CA 0.022 54.921 54.840 0.097 0.000 0.816 181 L CB 0.539 42.693 42.059 0.158 0.000 1.197 181 L HN 0.555 nan 8.230 nan 0.000 0.427 182 I N 2.320 122.947 120.570 0.095 0.000 2.433 182 I HA 0.210 4.382 4.170 0.004 0.000 0.292 182 I C 0.001 176.199 176.117 0.136 0.000 1.001 182 I CA -0.692 60.678 61.300 0.117 0.000 1.119 182 I CB 2.206 40.368 38.000 0.269 0.000 1.289 182 I HN 0.515 nan 8.210 nan 0.000 0.438 183 D N 4.868 125.285 120.400 0.027 0.000 2.434 183 D HA 0.004 4.646 4.640 0.004 0.000 0.252 183 D C 1.192 177.572 176.300 0.134 0.000 1.185 183 D CA 0.331 54.336 54.000 0.009 0.000 0.886 183 D CB 1.764 42.491 40.800 -0.123 0.000 1.148 183 D HN 0.813 nan 8.370 nan 0.000 0.483 184 G N 2.986 111.916 108.800 0.217 0.000 2.509 184 G HA2 -0.082 3.880 3.960 0.004 0.000 0.218 184 G HA3 -0.082 3.880 3.960 0.004 0.000 0.218 184 G C 1.142 176.124 174.900 0.138 0.000 1.124 184 G CA 0.852 46.173 45.100 0.369 0.000 0.776 184 G HN 0.579 nan 8.290 nan 0.000 0.547 185 A N 0.159 122.902 122.820 -0.128 0.000 1.993 185 A HA 0.217 4.539 4.320 0.004 0.000 0.207 185 A C 2.431 179.550 177.584 -0.775 0.000 1.224 185 A CA 1.821 53.658 52.037 -0.332 0.000 0.749 185 A CB -0.275 18.631 19.000 -0.157 0.000 0.884 185 A HN 0.392 nan 8.150 nan 0.000 0.467 186 T N -5.760 108.431 114.554 -0.606 0.000 3.037 186 T HA 0.122 4.474 4.350 0.004 0.000 0.251 186 T C 0.588 174.931 174.700 -0.594 0.000 1.079 186 T CA 0.921 62.682 62.100 -0.564 0.000 1.067 186 T CB -0.479 68.232 68.868 -0.261 0.000 0.948 186 T HN 0.723 nan 8.240 nan 0.000 0.496 187 Y N 0.547 120.767 120.300 -0.133 0.000 4.668 187 Y HA -0.182 4.368 4.550 -0.001 0.000 0.234 187 Y C 0.151 175.995 175.900 -0.093 0.000 1.056 187 Y CA -0.255 57.748 58.100 -0.161 0.000 2.025 187 Y CB -3.000 35.193 38.460 -0.445 0.000 1.613 187 Y HN 0.471 nan 8.280 nan 0.000 0.653 188 E N 1.021 121.201 120.200 -0.035 0.000 2.344 188 E HA 0.359 4.712 4.350 0.004 0.000 0.270 188 E C 0.239 176.809 176.600 -0.051 0.000 1.021 188 E CA -0.433 55.938 56.400 -0.047 0.000 0.887 188 E CB 0.679 30.314 29.700 -0.109 0.000 0.997 188 E HN 0.255 nan 8.360 nan 0.000 0.429 189 I N 4.793 125.346 120.570 -0.029 0.000 2.421 189 I HA -0.045 4.127 4.170 0.004 0.000 0.291 189 I C 1.303 177.351 176.117 -0.115 0.000 1.089 189 I CA -0.144 61.135 61.300 -0.035 0.000 1.354 189 I CB 0.427 38.431 38.000 0.008 0.000 1.413 189 I HN 0.359 nan 8.210 nan 0.000 0.513 190 K N 3.112 123.364 120.400 -0.247 0.000 2.167 190 K HA 0.115 4.437 4.320 0.004 0.000 0.203 190 K C 0.601 177.089 176.600 -0.186 0.000 1.052 190 K CA 0.524 56.536 56.287 -0.458 0.000 0.956 190 K CB 0.117 31.866 32.500 -1.252 0.000 0.735 190 K HN 0.557 nan 8.250 nan 0.000 0.451 191 S N -0.572 115.096 115.700 -0.054 0.000 2.552 191 S HA 0.398 4.870 4.470 0.004 0.000 0.272 191 S C -1.828 172.822 174.600 0.084 0.000 1.150 191 S CA -0.768 57.489 58.200 0.095 0.000 0.849 191 S CB 1.534 64.896 63.200 0.269 0.000 1.113 191 S HN -0.174 nan 8.310 nan 0.000 0.458 192 V N 4.464 124.430 119.914 0.087 0.000 2.444 192 V HA 0.569 4.691 4.120 0.004 0.000 0.294 192 V C -0.643 175.501 176.094 0.083 0.000 1.022 192 V CA -0.489 61.858 62.300 0.078 0.000 0.850 192 V CB 1.245 33.105 31.823 0.062 0.000 0.992 192 V HN 0.775 nan 8.190 nan 0.000 0.426 193 L N 3.445 124.719 121.223 0.084 0.000 2.346 193 L HA 0.619 4.961 4.340 0.004 0.000 0.274 193 L C -0.494 176.417 176.870 0.069 0.000 1.007 193 L CA -0.864 54.023 54.840 0.079 0.000 0.818 193 L CB 2.145 44.256 42.059 0.088 0.000 1.284 193 L HN 0.499 nan 8.230 nan 0.000 0.424 194 D N 1.435 121.872 120.400 0.062 0.000 2.350 194 D HA 0.380 5.022 4.640 0.004 0.000 0.249 194 D C 0.229 176.571 176.300 0.069 0.000 1.119 194 D CA 0.256 54.294 54.000 0.064 0.000 0.886 194 D CB 1.663 42.497 40.800 0.057 0.000 1.195 194 D HN 0.650 nan 8.370 nan 0.000 0.437 195 T N -1.891 112.708 114.554 0.075 0.000 2.626 195 T HA 0.661 5.013 4.350 0.004 0.000 0.279 195 T C 0.549 175.304 174.700 0.092 0.000 0.983 195 T CA -1.016 61.130 62.100 0.077 0.000 1.059 195 T CB 0.844 69.750 68.868 0.063 0.000 1.396 195 T HN 0.222 nan 8.240 nan 0.000 0.519 196 G N -0.716 108.139 108.800 0.091 0.000 2.634 196 G HA2 0.406 4.368 3.960 0.004 0.000 0.255 196 G HA3 0.406 4.368 3.960 0.004 0.000 0.255 196 G C -0.957 174.024 174.900 0.135 0.000 1.205 196 G CA -0.539 44.630 45.100 0.115 0.000 0.884 196 G HN 0.719 nan 8.290 nan 0.000 0.549 197 Y N 0.952 121.284 120.300 0.054 0.000 2.511 197 Y HA 0.314 4.867 4.550 0.004 0.000 0.332 197 Y C 0.889 176.828 175.900 0.066 0.000 1.177 197 Y CA 0.302 58.437 58.100 0.059 0.000 1.422 197 Y CB 0.473 38.968 38.460 0.059 0.000 1.271 197 Y HN 1.311 nan 8.280 nan 0.000 0.550 198 A N 3.997 126.404 122.820 -0.688 0.000 2.362 198 A HA -0.172 4.150 4.320 0.004 0.000 0.290 198 A C 0.046 177.550 177.584 -0.133 0.000 1.441 198 A CA 0.574 52.323 52.037 -0.480 0.000 0.743 198 A CB -2.521 16.161 19.000 -0.529 0.000 1.125 198 A HN 0.696 nan 8.150 nan 0.000 0.378 199 V N 1.500 121.362 119.914 -0.086 0.000 2.681 199 V HA -0.081 4.042 4.120 0.004 0.000 0.306 199 V C 1.748 177.842 176.094 0.001 0.000 1.077 199 V CA 1.629 63.925 62.300 -0.007 0.000 1.224 199 V CB 0.586 32.411 31.823 0.003 0.000 0.879 199 V HN 0.853 nan 8.190 nan 0.000 0.494 200 H N 4.430 123.483 119.070 -0.029 0.000 2.418 200 H HA 0.373 4.932 4.556 0.004 0.000 0.300 200 H C 0.480 175.828 175.328 0.033 0.000 1.041 200 H CA 1.338 57.382 56.048 -0.007 0.000 1.364 200 H CB 0.451 30.197 29.762 -0.026 0.000 1.439 200 H HN 0.677 nan 8.280 nan 0.000 0.540 201 I N -2.975 117.620 120.570 0.041 0.000 3.004 201 I HA 0.492 4.664 4.170 0.004 0.000 0.305 201 I C -1.165 174.826 176.117 -0.211 0.000 1.312 201 I CA -1.017 60.207 61.300 -0.126 0.000 0.992 201 I CB 2.644 40.450 38.000 -0.324 0.000 1.282 201 I HN -0.241 nan 8.210 nan 0.000 0.449 202 S N 2.982 118.396 115.700 -0.477 0.000 2.509 202 S HA 0.704 5.176 4.470 0.004 0.000 0.297 202 S C -0.544 173.775 174.600 -0.468 0.000 1.118 202 S CA -0.835 57.191 58.200 -0.291 0.000 1.074 202 S CB 1.169 64.360 63.200 -0.016 0.000 1.038 202 S HN 0.451 nan 8.310 nan 0.000 0.498 203 R N 1.651 122.056 120.500 -0.158 0.000 2.744 203 R HA 0.523 4.866 4.340 0.004 0.000 0.279 203 R C -1.432 174.923 176.300 0.091 0.000 0.977 203 R CA -0.788 55.254 56.100 -0.097 0.000 0.906 203 R CB 1.294 31.527 30.300 -0.111 0.000 1.197 203 R HN 0.422 nan 8.270 nan 0.000 0.463 204 L N 1.466 122.738 121.223 0.081 0.000 2.334 204 L HA 0.389 4.731 4.340 0.004 0.000 0.273 204 L C 0.951 177.911 176.870 0.151 0.000 1.013 204 L CA -0.371 54.553 54.840 0.139 0.000 0.816 204 L CB 1.800 43.898 42.059 0.065 0.000 1.278 204 L HN 0.795 nan 8.230 nan 0.000 0.431 205 S N 1.256 117.100 115.700 0.241 0.000 2.589 205 S HA 0.229 4.702 4.470 0.004 0.000 0.265 205 S C 1.255 175.888 174.600 0.055 0.000 1.342 205 S CA 0.121 58.431 58.200 0.184 0.000 1.005 205 S CB 1.021 64.404 63.200 0.304 0.000 0.909 205 S HN 0.711 nan 8.310 nan 0.000 0.555 206 A N 1.530 124.357 122.820 0.010 0.000 2.019 206 A HA -0.026 4.296 4.320 0.004 0.000 0.219 206 A C 2.362 179.924 177.584 -0.038 0.000 1.164 206 A CA 1.687 53.700 52.037 -0.040 0.000 0.644 206 A CB -1.378 17.587 19.000 -0.058 0.000 0.805 206 A HN 1.345 nan 8.150 nan 0.000 0.449 207 S N -2.217 113.468 115.700 -0.025 0.000 2.527 207 S HA 0.350 4.822 4.470 0.004 0.000 0.222 207 S C 1.522 176.110 174.600 -0.019 0.000 0.985 207 S CA 1.112 59.293 58.200 -0.031 0.000 0.921 207 S CB -0.265 62.887 63.200 -0.080 0.000 0.772 207 S HN 1.883 nan 8.310 nan 0.000 0.529 208 G N 1.810 110.595 108.800 -0.026 0.000 2.179 208 G HA2 -0.353 3.609 3.960 0.004 0.000 0.260 208 G HA3 -0.353 3.609 3.960 0.004 0.000 0.260 208 G C 0.827 175.682 174.900 -0.076 0.000 0.977 208 G CA 0.468 45.567 45.100 -0.002 0.000 0.641 208 G HN 0.599 nan 8.290 nan 0.000 0.533 209 R N -0.941 119.388 120.500 -0.285 0.000 2.080 209 R HA 0.195 4.537 4.340 0.004 0.000 0.222 209 R C 0.224 176.149 176.300 -0.626 0.000 1.107 209 R CA 0.742 56.421 56.100 -0.701 0.000 0.980 209 R CB 0.012 29.451 30.300 -1.436 0.000 0.879 209 R HN 0.351 nan 8.270 nan 0.000 0.439 210 Y N 0.635 120.812 120.300 -0.205 0.000 2.331 210 Y HA 0.319 4.872 4.550 0.005 0.000 0.338 210 Y C -0.524 175.265 175.900 -0.185 0.000 0.992 210 Y CA -1.300 56.655 58.100 -0.243 0.000 1.121 210 Y CB 1.618 39.921 38.460 -0.261 0.000 1.184 210 Y HN -0.014 nan 8.280 nan 0.000 0.469 211 L N 4.944 126.102 121.223 -0.109 0.000 2.272 211 L HA 0.617 4.960 4.340 0.004 0.000 0.289 211 L C -1.757 174.958 176.870 -0.258 0.000 1.032 211 L CA -0.525 54.276 54.840 -0.066 0.000 0.810 211 L CB -0.068 41.989 42.059 -0.003 0.000 1.205 211 L HN 0.362 nan 8.230 nan 0.000 0.422 212 F N 5.181 125.136 119.950 0.009 0.000 2.482 212 F HA 0.685 5.214 4.527 0.003 0.000 0.331 212 F C 0.022 175.800 175.800 -0.037 0.000 1.115 212 F CA -0.697 57.294 58.000 -0.016 0.000 0.955 212 F CB 2.022 40.995 39.000 -0.045 0.000 1.136 212 F HN 0.402 nan 8.300 nan 0.000 0.452 213 V N 2.171 122.162 119.914 0.129 0.000 2.876 213 V HA 0.713 4.835 4.120 0.004 0.000 0.312 213 V C -1.134 174.999 176.094 0.065 0.000 1.085 213 V CA -0.925 61.416 62.300 0.068 0.000 0.945 213 V CB 2.109 33.963 31.823 0.051 0.000 1.017 213 V HN 0.778 nan 8.190 nan 0.000 0.428 214 I N 2.455 123.046 120.570 0.036 0.000 2.498 214 I HA 0.824 4.997 4.170 0.004 0.000 0.290 214 I C 0.588 176.725 176.117 0.033 0.000 1.032 214 I CA -0.313 61.003 61.300 0.025 0.000 1.073 214 I CB 1.607 39.602 38.000 -0.009 0.000 1.251 214 I HN 1.033 nan 8.210 nan 0.000 0.426 215 G N 5.433 114.254 108.800 0.036 0.000 2.507 215 G HA2 0.237 4.199 3.960 0.004 0.000 0.271 215 G HA3 0.237 4.199 3.960 0.004 0.000 0.271 215 G C 0.726 175.647 174.900 0.035 0.000 1.189 215 G CA -0.671 44.458 45.100 0.049 0.000 0.859 215 G HN 0.862 nan 8.290 nan 0.000 0.542 216 R N -0.368 120.168 120.500 0.060 0.000 2.241 216 R HA -0.077 4.265 4.340 0.004 0.000 0.224 216 R C 0.976 177.290 176.300 0.023 0.000 1.101 216 R CA 1.688 57.801 56.100 0.022 0.000 0.995 216 R CB -0.228 30.121 30.300 0.082 0.000 0.870 216 R HN 0.504 nan 8.270 nan 0.000 0.463 217 D N -0.275 120.164 120.400 0.066 0.000 2.363 217 D HA 0.049 4.691 4.640 0.004 0.000 0.220 217 D C 1.223 177.508 176.300 -0.025 0.000 0.994 217 D CA 0.846 54.873 54.000 0.046 0.000 0.890 217 D CB 0.149 41.000 40.800 0.086 0.000 0.906 217 D HN 0.439 nan 8.370 nan 0.000 0.530 218 G N 0.004 108.778 108.800 -0.043 0.000 2.176 218 G HA2 -0.292 3.670 3.960 0.004 0.000 0.232 218 G HA3 -0.292 3.670 3.960 0.004 0.000 0.232 218 G C 0.131 174.993 174.900 -0.063 0.000 0.986 218 G CA 0.012 45.054 45.100 -0.096 0.000 0.643 218 G HN 0.585 nan 8.290 nan 0.000 0.522 219 K N 0.926 121.323 120.400 -0.005 0.000 2.258 219 K HA 0.569 4.892 4.320 0.004 0.000 0.284 219 K C -0.074 176.553 176.600 0.046 0.000 1.051 219 K CA -0.453 55.855 56.287 0.035 0.000 0.923 219 K CB 0.982 33.522 32.500 0.067 0.000 1.046 219 K HN 0.015 nan 8.250 nan 0.000 0.474 220 V N 5.029 124.980 119.914 0.061 0.000 2.435 220 V HA 0.273 4.395 4.120 0.004 0.000 0.290 220 V C -0.227 175.925 176.094 0.097 0.000 1.030 220 V CA -0.839 61.509 62.300 0.080 0.000 0.881 220 V CB 1.455 33.328 31.823 0.084 0.000 0.983 220 V HN 0.854 nan 8.190 nan 0.000 0.445 221 N N 4.556 123.308 118.700 0.088 0.000 2.321 221 N HA 0.573 5.316 4.740 0.004 0.000 0.299 221 N C -0.989 174.518 175.510 -0.005 0.000 1.048 221 N CA -0.607 52.481 53.050 0.063 0.000 0.836 221 N CB 2.547 41.072 38.487 0.062 0.000 1.269 221 N HN 0.594 nan 8.380 nan 0.000 0.486 222 M N 3.663 123.210 119.600 -0.089 0.000 2.181 222 M HA 0.482 4.965 4.480 0.004 0.000 0.323 222 M C -1.744 174.432 176.300 -0.208 0.000 1.004 222 M CA -0.519 54.568 55.300 -0.354 0.000 0.941 222 M CB 0.878 33.231 32.600 -0.411 0.000 1.579 222 M HN 0.469 nan 8.290 nan 0.000 0.427 223 I N 3.718 124.168 120.570 -0.200 0.000 2.433 223 I HA 0.287 4.460 4.170 0.004 0.000 0.292 223 I C -0.720 175.406 176.117 0.015 0.000 1.001 223 I CA -0.627 60.643 61.300 -0.049 0.000 1.119 223 I CB 1.862 39.853 38.000 -0.016 0.000 1.289 223 I HN 0.582 nan 8.210 nan 0.000 0.438 224 D N 6.515 126.948 120.400 0.056 0.000 2.396 224 D HA 0.241 4.883 4.640 0.004 0.000 0.225 224 D C 0.719 176.980 176.300 -0.065 0.000 1.121 224 D CA -0.112 53.898 54.000 0.016 0.000 0.853 224 D CB 1.104 41.963 40.800 0.098 0.000 1.043 224 D HN 0.436 nan 8.370 nan 0.000 0.500 225 L N 2.765 123.916 121.223 -0.120 0.000 2.551 225 L HA -0.014 4.328 4.340 0.004 0.000 0.228 225 L C 1.175 178.077 176.870 0.054 0.000 1.153 225 L CA 0.198 55.014 54.840 -0.040 0.000 0.851 225 L CB -0.037 42.036 42.059 0.024 0.000 0.959 225 L HN 0.493 nan 8.230 nan 0.000 0.451 226 W N -0.393 120.761 121.300 -0.242 0.000 3.003 226 W HA 0.139 4.801 4.660 0.004 0.000 0.257 226 W C 1.120 177.504 176.519 -0.225 0.000 1.308 226 W CA -0.782 56.426 57.345 -0.228 0.000 1.529 226 W CB -0.387 28.951 29.460 -0.204 0.000 1.115 226 W HN 0.013 nan 8.180 nan 0.000 0.659 227 M N 0.793 120.391 119.600 -0.004 0.000 2.245 227 M HA -0.038 4.444 4.480 0.004 0.000 0.330 227 M C 1.713 177.905 176.300 -0.180 0.000 1.098 227 M CA 0.549 55.811 55.300 -0.063 0.000 1.172 227 M CB 0.705 33.279 32.600 -0.044 0.000 1.467 227 M HN -0.142 nan 8.290 nan 0.000 0.454 228 K N 1.156 121.475 120.400 -0.135 0.000 2.063 228 K HA -0.140 4.182 4.320 0.004 0.000 0.208 228 K C -0.123 176.370 176.600 -0.178 0.000 1.048 228 K CA 1.420 57.612 56.287 -0.157 0.000 0.928 228 K CB 0.003 32.456 32.500 -0.078 0.000 0.713 228 K HN 0.612 nan 8.250 nan 0.000 0.442 229 E N 1.022 121.156 120.200 -0.110 0.000 2.346 229 E HA 0.213 4.565 4.350 0.004 0.000 0.239 229 E C -2.632 173.932 176.600 -0.059 0.000 0.943 229 E CA -2.143 54.224 56.400 -0.055 0.000 0.751 229 E CB 1.511 31.222 29.700 0.019 0.000 1.241 229 E HN -0.012 nan 8.360 nan 0.000 0.423 230 P HA -0.061 nan 4.420 nan 0.000 0.264 230 P C -0.297 177.023 177.300 0.033 0.000 1.183 230 P CA 0.425 63.489 63.100 -0.059 0.000 0.763 230 P CB 0.870 32.517 31.700 -0.088 0.000 0.807 231 T N 0.920 115.493 114.554 0.031 0.000 2.711 231 T HA 0.306 4.659 4.350 0.004 0.000 0.302 231 T C -0.984 173.745 174.700 0.049 0.000 1.373 231 T CA -0.497 61.630 62.100 0.045 0.000 1.000 231 T CB 0.509 69.396 68.868 0.032 0.000 1.483 231 T HN 0.128 nan 8.240 nan 0.000 0.499 232 T N 2.195 116.787 114.554 0.062 0.000 2.817 232 T HA 0.284 4.636 4.350 0.004 0.000 0.295 232 T C 1.611 176.398 174.700 0.146 0.000 0.958 232 T CA 0.309 62.468 62.100 0.097 0.000 1.157 232 T CB 0.521 69.472 68.868 0.138 0.000 0.898 232 T HN 0.636 nan 8.240 nan 0.000 0.536 233 V N 0.910 120.876 119.914 0.087 0.000 3.565 233 V HA 0.717 4.839 4.120 0.004 0.000 0.260 233 V C 0.604 176.703 176.094 0.008 0.000 1.231 233 V CA 0.335 62.681 62.300 0.076 0.000 1.100 233 V CB -0.563 31.284 31.823 0.039 0.000 0.807 233 V HN 0.911 nan 8.190 nan 0.000 0.454 234 A N 0.812 123.620 122.820 -0.021 0.000 2.589 234 A HA 0.770 5.092 4.320 0.004 0.000 0.296 234 A C -0.891 176.689 177.584 -0.006 0.000 1.062 234 A CA -0.317 51.667 52.037 -0.088 0.000 0.686 234 A CB 1.483 20.488 19.000 0.010 0.000 1.282 234 A HN 0.632 nan 8.150 nan 0.000 0.404 235 E N 0.814 121.012 120.200 -0.004 0.000 2.429 235 E HA 0.875 5.227 4.350 0.004 0.000 0.276 235 E C -1.269 175.447 176.600 0.194 0.000 0.953 235 E CA -0.796 55.664 56.400 0.099 0.000 0.787 235 E CB 2.325 32.094 29.700 0.115 0.000 1.307 235 E HN 0.875 nan 8.360 nan 0.000 0.458 236 I N -0.085 120.592 120.570 0.179 0.000 2.882 236 I HA 0.328 4.500 4.170 0.004 0.000 0.298 236 I C -2.012 174.190 176.117 0.141 0.000 1.462 236 I CA -0.737 60.684 61.300 0.202 0.000 1.000 236 I CB 2.288 40.392 38.000 0.175 0.000 1.340 236 I HN 0.627 nan 8.210 nan 0.000 0.462 237 K N 5.323 125.825 120.400 0.170 0.000 2.206 237 K HA 0.510 4.832 4.320 0.004 0.000 0.264 237 K C -0.017 176.636 176.600 0.088 0.000 0.967 237 K CA -0.496 55.847 56.287 0.093 0.000 0.844 237 K CB 1.307 33.881 32.500 0.123 0.000 1.099 237 K HN 0.593 nan 8.250 nan 0.000 0.441 238 I N -0.131 120.378 120.570 -0.101 0.000 4.154 238 I HA 0.466 4.639 4.170 0.004 0.000 0.334 238 I C 0.338 176.319 176.117 -0.225 0.000 1.371 238 I CA -0.200 61.064 61.300 -0.059 0.000 1.110 238 I CB 1.173 39.145 38.000 -0.046 0.000 1.085 238 I HN 0.651 nan 8.210 nan 0.000 0.398 239 G N 0.628 109.055 108.800 -0.623 0.000 2.325 239 G HA2 0.321 4.283 3.960 0.004 0.000 0.295 239 G HA3 0.321 4.283 3.960 0.004 0.000 0.295 239 G C -0.069 174.492 174.900 -0.565 0.000 1.274 239 G CA 0.083 44.819 45.100 -0.607 0.000 0.857 239 G HN 0.123 nan 8.290 nan 0.000 0.499 240 S N -1.502 114.088 115.700 -0.183 0.000 2.497 240 S HA 0.455 4.927 4.470 0.004 0.000 0.218 240 S C 0.408 175.029 174.600 0.034 0.000 1.023 240 S CA 1.061 59.240 58.200 -0.035 0.000 0.913 240 S CB 0.697 63.988 63.200 0.151 0.000 0.800 240 S HN 0.663 nan 8.310 nan 0.000 0.505 241 E N 0.269 120.508 120.200 0.064 0.000 2.291 241 E HA 0.739 5.091 4.350 0.004 0.000 0.276 241 E C -1.270 175.306 176.600 -0.039 0.000 0.896 241 E CA -0.202 56.234 56.400 0.060 0.000 0.774 241 E CB 1.907 31.730 29.700 0.205 0.000 1.227 241 E HN 0.429 nan 8.360 nan 0.000 0.413 242 A N 3.804 126.516 122.820 -0.180 0.000 2.604 242 A HA 0.728 5.050 4.320 0.004 0.000 0.295 242 A C -0.512 176.838 177.584 -0.391 0.000 1.067 242 A CA -0.640 51.238 52.037 -0.266 0.000 0.683 242 A CB 1.476 20.387 19.000 -0.148 0.000 1.281 242 A HN 0.504 nan 8.150 nan 0.000 0.407 243 R N -0.062 120.175 120.500 -0.438 0.000 2.568 243 R HA 0.208 4.550 4.340 0.004 0.000 0.254 243 R C 0.141 176.326 176.300 -0.191 0.000 0.925 243 R CA 1.035 56.879 56.100 -0.427 0.000 1.025 243 R CB 0.488 30.395 30.300 -0.656 0.000 1.428 243 R HN 0.906 nan 8.270 nan 0.000 0.573 244 S N 0.082 115.689 115.700 -0.155 0.000 2.542 244 S HA 0.765 5.237 4.470 0.004 0.000 0.293 244 S C -0.390 174.126 174.600 -0.139 0.000 1.089 244 S CA -0.731 57.398 58.200 -0.120 0.000 0.961 244 S CB 2.448 65.579 63.200 -0.114 0.000 1.062 244 S HN 0.150 nan 8.310 nan 0.000 0.483 245 I N 0.700 121.177 120.570 -0.155 0.000 2.827 245 I HA 0.782 4.954 4.170 0.004 0.000 0.298 245 I C -1.817 174.157 176.117 -0.239 0.000 1.235 245 I CA -0.262 60.916 61.300 -0.204 0.000 1.021 245 I CB 2.228 40.142 38.000 -0.143 0.000 1.259 245 I HN 0.891 nan 8.210 nan 0.000 0.427 246 E N 2.901 122.898 120.200 -0.338 0.000 2.423 246 E HA 0.573 4.926 4.350 0.004 0.000 0.280 246 E C -1.517 174.882 176.600 -0.335 0.000 1.030 246 E CA -0.424 55.809 56.400 -0.278 0.000 0.812 246 E CB 2.003 31.582 29.700 -0.202 0.000 1.313 246 E HN 0.619 nan 8.360 nan 0.000 0.456 247 T N -0.900 113.566 114.554 -0.145 0.000 2.932 247 T HA 0.673 5.025 4.350 0.004 0.000 0.289 247 T C -0.226 174.573 174.700 0.165 0.000 1.039 247 T CA -0.584 61.462 62.100 -0.091 0.000 1.024 247 T CB 1.106 69.888 68.868 -0.143 0.000 1.090 247 T HN 0.519 nan 8.240 nan 0.000 0.496 248 S N 0.974 116.723 115.700 0.083 0.000 2.516 248 S HA 0.297 4.769 4.470 0.004 0.000 0.282 248 S C 0.239 174.804 174.600 -0.058 0.000 1.286 248 S CA -0.761 57.346 58.200 -0.154 0.000 1.066 248 S CB 0.450 63.364 63.200 -0.476 0.000 0.884 248 S HN 0.828 nan 8.310 nan 0.000 0.491 249 K N 0.850 121.209 120.400 -0.068 0.000 2.469 249 K HA 0.227 4.550 4.320 0.004 0.000 0.204 249 K C -0.121 176.366 176.600 -0.189 0.000 1.047 249 K CA -0.338 55.846 56.287 -0.171 0.000 1.072 249 K CB 0.406 32.718 32.500 -0.315 0.000 0.863 249 K HN 0.612 nan 8.250 nan 0.000 0.530 250 M N 2.349 121.940 119.600 -0.015 0.000 2.217 250 M HA 0.060 4.543 4.480 0.004 0.000 0.354 250 M C -0.010 176.356 176.300 0.109 0.000 1.225 250 M CA -0.148 55.166 55.300 0.022 0.000 1.137 250 M CB 0.658 33.277 32.600 0.031 0.000 1.576 250 M HN 0.034 nan 8.290 nan 0.000 0.461 251 E N 3.195 123.415 120.200 0.033 0.000 2.558 251 E HA 0.250 4.603 4.350 0.004 0.000 0.255 251 E C 0.817 177.473 176.600 0.093 0.000 0.968 251 E CA 1.262 57.678 56.400 0.027 0.000 0.939 251 E CB -0.050 29.639 29.700 -0.017 0.000 0.921 251 E HN 0.970 nan 8.360 nan 0.000 0.477 252 G N 3.943 112.743 108.800 0.001 0.000 2.232 252 G HA2 -0.253 3.709 3.960 0.004 0.000 0.226 252 G HA3 -0.253 3.709 3.960 0.004 0.000 0.226 252 G C 0.077 174.768 174.900 -0.349 0.000 0.996 252 G CA 0.171 45.175 45.100 -0.159 0.000 0.626 252 G HN 0.648 nan 8.290 nan 0.000 0.509 253 W N 1.981 123.266 121.300 -0.024 0.000 2.926 253 W HA 0.636 5.297 4.660 0.003 0.000 0.419 253 W C 0.348 176.815 176.519 -0.087 0.000 0.993 253 W CA -0.546 56.788 57.345 -0.020 0.000 2.025 253 W CB 0.489 30.025 29.460 0.126 0.000 1.152 253 W HN 0.143 nan 8.180 nan 0.000 0.659 254 E N 1.139 121.360 120.200 0.034 0.000 2.415 254 E HA -0.037 4.315 4.350 0.004 0.000 0.263 254 E C 0.680 177.267 176.600 -0.022 0.000 0.995 254 E CA 0.922 57.319 56.400 -0.004 0.000 0.915 254 E CB 0.096 29.779 29.700 -0.028 0.000 0.951 254 E HN 0.045 nan 8.360 nan 0.000 0.449 255 D N 1.867 122.266 120.400 -0.002 0.000 3.077 255 D HA -0.209 4.433 4.640 0.004 0.000 0.217 255 D C 0.823 177.080 176.300 -0.071 0.000 1.162 255 D CA 0.800 54.811 54.000 0.018 0.000 0.943 255 D CB -0.167 40.666 40.800 0.056 0.000 1.122 255 D HN 0.379 nan 8.370 nan 0.000 0.413 256 K N -0.780 119.535 120.400 -0.142 0.000 2.076 256 K HA -0.009 4.314 4.320 0.004 0.000 0.204 256 K C 0.754 176.983 176.600 -0.618 0.000 1.051 256 K CA 1.223 57.288 56.287 -0.371 0.000 0.949 256 K CB 0.156 32.501 32.500 -0.258 0.000 0.726 256 K HN 0.300 nan 8.250 nan 0.000 0.443 257 Y N -1.337 118.897 120.300 -0.110 0.000 2.581 257 Y HA 0.533 5.085 4.550 0.004 0.000 0.345 257 Y C -0.482 175.325 175.900 -0.154 0.000 1.036 257 Y CA -1.581 56.444 58.100 -0.125 0.000 1.042 257 Y CB 1.930 40.292 38.460 -0.164 0.000 1.289 257 Y HN -0.082 nan 8.280 nan 0.000 0.471 258 A N 2.232 125.018 122.820 -0.055 0.000 2.413 258 A HA 0.874 5.197 4.320 0.004 0.000 0.307 258 A C -1.675 175.669 177.584 -0.400 0.000 1.087 258 A CA -0.809 50.992 52.037 -0.394 0.000 0.750 258 A CB 1.499 20.046 19.000 -0.756 0.000 1.296 258 A HN 0.766 nan 8.150 nan 0.000 0.423 259 I N 0.526 120.711 120.570 -0.643 0.000 2.619 259 I HA 0.740 4.912 4.170 0.004 0.000 0.292 259 I C -0.405 175.452 176.117 -0.433 0.000 1.100 259 I CA -0.657 60.261 61.300 -0.636 0.000 1.043 259 I CB 1.916 39.194 38.000 -1.202 0.000 1.239 259 I HN 0.880 nan 8.210 nan 0.000 0.420 260 A N 4.660 127.326 122.820 -0.258 0.000 2.401 260 A HA 0.903 5.226 4.320 0.004 0.000 0.310 260 A C -0.611 176.910 177.584 -0.105 0.000 1.075 260 A CA -0.451 51.480 52.037 -0.178 0.000 0.746 260 A CB 1.643 20.569 19.000 -0.123 0.000 1.277 260 A HN 0.853 nan 8.150 nan 0.000 0.425 261 G N -0.303 108.440 108.800 -0.095 0.000 2.495 261 G HA2 0.745 4.707 3.960 0.004 0.000 0.318 261 G HA3 0.745 4.707 3.960 0.004 0.000 0.318 261 G C -0.491 174.391 174.900 -0.031 0.000 1.257 261 G CA 0.115 45.198 45.100 -0.029 0.000 0.962 261 G HN 1.503 nan 8.290 nan 0.000 0.483 262 A N 0.927 123.754 122.820 0.011 0.000 2.356 262 A HA 0.692 5.014 4.320 0.004 0.000 0.323 262 A C -0.005 177.689 177.584 0.185 0.000 1.119 262 A CA -0.651 51.400 52.037 0.024 0.000 0.790 262 A CB 1.165 20.143 19.000 -0.036 0.000 1.273 262 A HN 0.629 nan 8.150 nan 0.000 0.452 263 Y N -0.107 120.209 120.300 0.027 0.000 2.231 263 Y HA 0.086 4.638 4.550 0.004 0.000 0.294 263 Y C 0.819 176.828 175.900 0.182 0.000 1.120 263 Y CA 0.369 58.527 58.100 0.096 0.000 1.141 263 Y CB 0.092 38.622 38.460 0.117 0.000 1.022 263 Y HN 0.675 nan 8.280 nan 0.000 0.523 264 W N 1.369 122.770 121.300 0.168 0.000 2.936 264 W HA 0.323 4.985 4.660 0.003 0.000 0.338 264 W C -2.651 173.898 176.519 0.049 0.000 1.121 264 W CA -2.448 54.954 57.345 0.095 0.000 1.209 264 W CB 1.787 31.301 29.460 0.090 0.000 1.420 264 W HN -0.171 nan 8.180 nan 0.000 0.516 265 P HA -0.088 nan 4.420 nan 0.000 0.271 265 P C -2.505 174.385 177.300 -0.684 0.000 1.197 265 P CA -0.148 62.111 63.100 -1.402 0.000 0.777 265 P CB -0.319 30.902 31.700 -0.799 0.000 0.827 266 P HA 0.080 nan 4.420 nan 0.000 0.268 266 P C -0.627 176.553 177.300 -0.200 0.000 1.485 266 P CA 0.471 63.414 63.100 -0.261 0.000 1.102 266 P CB -0.268 31.313 31.700 -0.198 0.000 1.501 267 Q N 2.653 122.373 119.800 -0.133 0.000 2.633 267 Q HA 0.499 4.841 4.340 0.004 0.000 0.289 267 Q C -1.589 174.389 176.000 -0.037 0.000 0.940 267 Q CA -1.095 54.625 55.803 -0.139 0.000 0.785 267 Q CB 1.175 29.797 28.738 -0.193 0.000 1.467 267 Q HN 0.301 nan 8.270 nan 0.000 0.401 268 Y N -1.704 118.533 120.300 -0.104 0.000 2.570 268 Y HA 0.885 5.437 4.550 0.004 0.000 0.345 268 Y C -1.432 174.392 175.900 -0.127 0.000 1.014 268 Y CA -1.343 56.682 58.100 -0.124 0.000 1.063 268 Y CB 2.014 40.391 38.460 -0.138 0.000 1.272 268 Y HN 0.573 nan 8.280 nan 0.000 0.477 269 V N 4.064 123.999 119.914 0.034 0.000 2.686 269 V HA 0.537 4.660 4.120 0.004 0.000 0.306 269 V C -1.208 174.854 176.094 -0.053 0.000 1.065 269 V CA -1.013 61.252 62.300 -0.058 0.000 0.894 269 V CB 1.666 33.437 31.823 -0.087 0.000 1.004 269 V HN 0.835 nan 8.190 nan 0.000 0.424 270 I N 7.503 128.037 120.570 -0.060 0.000 2.315 270 I HA 0.441 4.613 4.170 0.004 0.000 0.291 270 I C 0.067 176.125 176.117 -0.098 0.000 1.006 270 I CA -0.008 61.230 61.300 -0.104 0.000 1.265 270 I CB 1.457 39.391 38.000 -0.110 0.000 1.387 270 I HN 0.523 nan 8.210 nan 0.000 0.475 271 M N 4.742 124.303 119.600 -0.065 0.000 2.598 271 M HA 0.314 4.797 4.480 0.004 0.000 0.317 271 M C -0.273 176.089 176.300 0.104 0.000 1.179 271 M CA -0.818 54.454 55.300 -0.047 0.000 0.936 271 M CB 1.737 34.277 32.600 -0.100 0.000 1.713 271 M HN 0.438 nan 8.290 nan 0.000 0.460 272 D N 1.121 121.551 120.400 0.050 0.000 2.458 272 D HA 0.004 4.646 4.640 0.004 0.000 0.243 272 D C 0.880 177.181 176.300 0.001 0.000 1.146 272 D CA 0.480 54.509 54.000 0.049 0.000 0.877 272 D CB 1.402 42.199 40.800 -0.005 0.000 1.176 272 D HN 0.836 nan 8.370 nan 0.000 0.461 273 G N 3.338 112.096 108.800 -0.070 0.000 2.534 273 G HA2 -0.174 3.788 3.960 0.004 0.000 0.217 273 G HA3 -0.174 3.788 3.960 0.004 0.000 0.217 273 G C 1.219 176.070 174.900 -0.081 0.000 1.128 273 G CA 0.298 45.373 45.100 -0.041 0.000 0.784 273 G HN 0.610 nan 8.290 nan 0.000 0.542 274 E N -0.805 119.315 120.200 -0.135 0.000 2.340 274 E HA 0.005 4.357 4.350 0.004 0.000 0.198 274 E C 2.347 178.852 176.600 -0.158 0.000 0.961 274 E CA 1.079 57.334 56.400 -0.242 0.000 0.905 274 E CB 0.462 30.086 29.700 -0.127 0.000 0.884 274 E HN 0.512 nan 8.360 nan 0.000 0.491 275 T N -2.484 112.065 114.554 -0.009 0.000 2.958 275 T HA 0.221 4.574 4.350 0.004 0.000 0.256 275 T C 1.127 175.991 174.700 0.274 0.000 0.983 275 T CA -0.276 61.908 62.100 0.141 0.000 0.924 275 T CB 0.408 69.442 68.868 0.277 0.000 1.136 275 T HN 0.115 nan 8.240 nan 0.000 0.506 276 L N 0.208 121.500 121.223 0.115 0.000 4.937 276 L HA -0.158 4.184 4.340 0.004 0.000 0.422 276 L C 0.369 177.024 176.870 -0.358 0.000 1.059 276 L CA 0.524 55.379 54.840 0.025 0.000 1.111 276 L CB -1.738 40.405 42.059 0.140 0.000 2.033 276 L HN 0.550 nan 8.230 nan 0.000 0.708 277 E N 3.488 123.402 120.200 -0.477 0.000 2.558 277 E HA 0.018 4.370 4.350 0.004 0.000 0.255 277 E C -1.918 174.296 176.600 -0.644 0.000 0.968 277 E CA -1.222 54.497 56.400 -1.136 0.000 0.939 277 E CB 0.656 29.961 29.700 -0.659 0.000 0.921 277 E HN 0.069 nan 8.360 nan 0.000 0.477 278 P HA 0.032 nan 4.420 nan 0.000 0.276 278 P C -0.531 176.626 177.300 -0.239 0.000 1.264 278 P CA -0.103 62.795 63.100 -0.338 0.000 0.769 278 P CB 1.128 32.660 31.700 -0.280 0.000 0.840 279 K N 2.024 122.331 120.400 -0.155 0.000 2.287 279 K HA 0.124 4.446 4.320 0.004 0.000 0.199 279 K C 0.514 177.057 176.600 -0.095 0.000 1.061 279 K CA 0.815 57.042 56.287 -0.099 0.000 0.976 279 K CB 0.309 32.789 32.500 -0.033 0.000 0.898 279 K HN 0.282 nan 8.250 nan 0.000 0.492 280 K N 0.916 121.250 120.400 -0.110 0.000 2.615 280 K HA 0.389 4.711 4.320 0.004 0.000 0.249 280 K C -1.552 174.956 176.600 -0.154 0.000 0.977 280 K CA -0.058 56.160 56.287 -0.116 0.000 0.833 280 K CB 0.905 33.344 32.500 -0.100 0.000 1.208 280 K HN -0.116 nan 8.250 nan 0.000 0.443 281 I N 3.958 124.422 120.570 -0.176 0.000 2.354 281 I HA 0.380 4.553 4.170 0.004 0.000 0.292 281 I C -0.298 175.623 176.117 -0.327 0.000 0.989 281 I CA -0.831 60.328 61.300 -0.235 0.000 1.188 281 I CB 1.688 39.590 38.000 -0.163 0.000 1.342 281 I HN 0.337 nan 8.210 nan 0.000 0.457 282 Q N 4.425 123.883 119.800 -0.572 0.000 2.325 282 Q HA 0.326 4.668 4.340 0.004 0.000 0.270 282 Q C -0.569 175.135 176.000 -0.494 0.000 1.020 282 Q CA -0.471 54.964 55.803 -0.615 0.000 0.785 282 Q CB 2.422 30.541 28.738 -1.031 0.000 1.259 282 Q HN 0.685 nan 8.270 nan 0.000 0.452 283 S N 0.946 116.484 115.700 -0.269 0.000 2.576 283 S HA 0.189 4.661 4.470 0.004 0.000 0.276 283 S C 0.926 175.456 174.600 -0.116 0.000 1.339 283 S CA 0.182 58.276 58.200 -0.176 0.000 1.039 283 S CB 0.453 63.589 63.200 -0.108 0.000 0.902 283 S HN 0.663 nan 8.310 nan 0.000 0.516 284 T N 1.824 116.333 114.554 -0.076 0.000 3.054 284 T HA 0.327 4.679 4.350 0.004 0.000 0.255 284 T C 0.493 175.176 174.700 -0.028 0.000 1.035 284 T CA -0.398 61.692 62.100 -0.018 0.000 0.941 284 T CB -0.109 68.769 68.868 0.017 0.000 1.026 284 T HN 0.576 nan 8.240 nan 0.000 0.533 285 R N 1.039 121.523 120.500 -0.026 0.000 2.623 285 R HA 0.538 4.880 4.340 0.004 0.000 0.271 285 R C 0.837 177.169 176.300 0.053 0.000 1.043 285 R CA 0.953 57.050 56.100 -0.004 0.000 1.083 285 R CB 0.329 30.687 30.300 0.097 0.000 0.974 285 R HN 0.564 nan 8.270 nan 0.000 0.436 286 G N 1.215 110.004 108.800 -0.017 0.000 2.336 286 G HA2 0.164 4.126 3.960 0.004 0.000 0.286 286 G HA3 0.164 4.126 3.960 0.004 0.000 0.286 286 G C -1.501 173.420 174.900 0.035 0.000 1.269 286 G CA -0.982 44.179 45.100 0.101 0.000 0.873 286 G HN 0.235 nan 8.290 nan 0.000 0.494 287 M N 1.938 121.591 119.600 0.088 0.000 2.249 287 M HA 0.383 4.865 4.480 0.004 0.000 0.351 287 M C 1.039 177.354 176.300 0.026 0.000 1.180 287 M CA -0.637 54.705 55.300 0.069 0.000 1.127 287 M CB 0.442 33.089 32.600 0.079 0.000 1.546 287 M HN 0.829 nan 8.290 nan 0.000 0.461 288 T N 0.077 114.636 114.554 0.009 0.000 2.926 288 T HA 0.079 4.432 4.350 0.004 0.000 0.307 288 T C 1.023 175.708 174.700 -0.025 0.000 1.059 288 T CA -0.261 61.827 62.100 -0.020 0.000 1.122 288 T CB 0.191 69.027 68.868 -0.054 0.000 0.972 288 T HN 0.680 nan 8.240 nan 0.000 0.545 289 Y N 2.048 122.309 120.300 -0.066 0.000 2.293 289 Y HA -0.053 4.499 4.550 0.004 0.000 0.291 289 Y C 1.682 177.559 175.900 -0.038 0.000 1.137 289 Y CA 1.514 59.583 58.100 -0.051 0.000 1.202 289 Y CB -0.596 37.825 38.460 -0.065 0.000 0.990 289 Y HN 0.702 nan 8.280 nan 0.000 0.537 290 D N -0.017 119.705 120.400 -1.130 0.000 2.320 290 D HA -0.110 4.532 4.640 0.004 0.000 0.228 290 D C 1.515 177.593 176.300 -0.370 0.000 0.978 290 D CA 1.342 54.805 54.000 -0.894 0.000 0.905 290 D CB -0.886 39.260 40.800 -1.092 0.000 1.051 290 D HN 0.561 nan 8.370 nan 0.000 0.471 291 E N 0.126 120.156 120.200 -0.284 0.000 2.371 291 E HA -0.014 4.339 4.350 0.004 0.000 0.194 291 E C -0.088 176.458 176.600 -0.089 0.000 1.012 291 E CA 0.026 56.340 56.400 -0.142 0.000 0.860 291 E CB -0.047 29.595 29.700 -0.097 0.000 0.811 291 E HN 0.306 nan 8.360 nan 0.000 0.502 292 Q N 1.244 120.988 119.800 -0.092 0.000 2.447 292 Q HA -0.166 4.176 4.340 0.004 0.000 0.348 292 Q C -0.879 175.124 176.000 0.004 0.000 1.421 292 Q CA 0.606 56.390 55.803 -0.032 0.000 0.978 292 Q CB -0.965 27.759 28.738 -0.022 0.000 1.191 292 Q HN 0.217 nan 8.270 nan 0.000 0.371 293 E N 0.517 120.727 120.200 0.016 0.000 2.256 293 E HA 0.250 4.603 4.350 0.004 0.000 0.267 293 E C -0.771 175.888 176.600 0.098 0.000 0.892 293 E CA -1.020 55.413 56.400 0.055 0.000 0.775 293 E CB 0.995 30.713 29.700 0.031 0.000 1.207 293 E HN 0.243 nan 8.360 nan 0.000 0.420 294 Y N 2.626 122.937 120.300 0.018 0.000 2.620 294 Y HA -0.005 4.547 4.550 0.004 0.000 0.330 294 Y C -0.246 175.686 175.900 0.053 0.000 1.186 294 Y CA 0.668 58.790 58.100 0.036 0.000 1.467 294 Y CB 0.289 38.760 38.460 0.018 0.000 1.262 294 Y HN 0.367 nan 8.280 nan 0.000 0.550 295 H N 8.800 127.418 119.070 -0.754 0.000 2.589 295 H HA 0.288 4.846 4.556 0.004 0.000 0.335 295 H C -2.193 172.653 175.328 -0.803 0.000 1.019 295 H CA -2.471 53.248 56.048 -0.548 0.000 1.213 295 H CB 2.318 31.914 29.762 -0.276 0.000 1.472 295 H HN 0.499 nan 8.280 nan 0.000 0.508 296 P HA 0.047 nan 4.420 nan 0.000 0.249 296 P C 0.087 177.487 177.300 0.166 0.000 1.229 296 P CA 0.547 63.589 63.100 -0.097 0.000 0.788 296 P CB 0.799 32.550 31.700 0.085 0.000 1.072 297 E N 0.567 120.981 120.200 0.355 0.000 3.832 297 E HA 0.266 4.619 4.350 0.004 0.000 0.250 297 E C -2.723 173.957 176.600 0.133 0.000 1.215 297 E CA -1.807 54.790 56.400 0.329 0.000 1.179 297 E CB 0.946 30.889 29.700 0.404 0.000 1.270 297 E HN 0.041 nan 8.360 nan 0.000 0.405 298 P HA 0.229 nan 4.420 nan 0.000 0.274 298 P C -0.819 176.430 177.300 -0.085 0.000 1.504 298 P CA -0.367 62.619 63.100 -0.191 0.000 1.011 298 P CB 0.328 31.904 31.700 -0.207 0.000 1.366 299 R N 1.708 122.159 120.500 -0.082 0.000 2.590 299 R HA 0.246 4.588 4.340 0.004 0.000 0.274 299 R C -0.061 176.259 176.300 0.033 0.000 1.061 299 R CA -0.542 55.536 56.100 -0.036 0.000 1.081 299 R CB 0.420 30.548 30.300 -0.286 0.000 0.984 299 R HN 0.213 nan 8.270 nan 0.000 0.448 300 V N 3.301 123.296 119.914 0.135 0.000 2.461 300 V HA 0.228 4.351 4.120 0.004 0.000 0.275 300 V C 0.738 176.956 176.094 0.207 0.000 1.047 300 V CA 0.148 62.520 62.300 0.120 0.000 0.955 300 V CB 0.855 32.731 31.823 0.088 0.000 0.988 300 V HN 0.996 nan 8.190 nan 0.000 0.471 301 A N 4.958 127.854 122.820 0.127 0.000 3.711 301 A HA 0.902 5.224 4.320 0.004 0.000 0.185 301 A C 0.909 178.488 177.584 -0.008 0.000 1.697 301 A CA 0.187 52.293 52.037 0.116 0.000 1.787 301 A CB -0.414 18.647 19.000 0.103 0.000 1.545 301 A HN 1.074 nan 8.150 nan 0.000 0.553 302 A N -0.604 122.183 122.820 -0.055 0.000 2.483 302 A HA 0.514 4.836 4.320 0.004 0.000 0.238 302 A C -0.333 177.210 177.584 -0.069 0.000 1.070 302 A CA 0.336 52.346 52.037 -0.046 0.000 0.770 302 A CB -0.486 18.526 19.000 0.020 0.000 1.008 302 A HN 0.514 nan 8.150 nan 0.000 0.497 303 I N 1.914 122.416 120.570 -0.112 0.000 2.447 303 I HA 0.351 4.524 4.170 0.004 0.000 0.287 303 I C -0.930 175.093 176.117 -0.156 0.000 1.023 303 I CA -0.347 60.842 61.300 -0.185 0.000 1.083 303 I CB 1.611 39.459 38.000 -0.254 0.000 1.245 303 I HN 0.454 nan 8.210 nan 0.000 0.434 304 L N 5.016 126.121 121.223 -0.197 0.000 2.256 304 L HA 0.887 5.229 4.340 0.004 0.000 0.261 304 L C -0.165 176.706 176.870 0.001 0.000 1.022 304 L CA -0.522 54.253 54.840 -0.109 0.000 0.828 304 L CB 1.794 43.739 42.059 -0.191 0.000 1.374 304 L HN 0.640 nan 8.230 nan 0.000 0.436 305 A N -0.031 122.843 122.820 0.090 0.000 2.356 305 A HA 0.682 5.004 4.320 0.004 0.000 0.310 305 A C -0.555 177.098 177.584 0.114 0.000 1.075 305 A CA -0.459 51.662 52.037 0.140 0.000 0.746 305 A CB 1.460 20.562 19.000 0.169 0.000 1.221 305 A HN 0.498 nan 8.150 nan 0.000 0.443 306 S N 0.242 115.960 115.700 0.029 0.000 2.572 306 S HA 0.169 4.641 4.470 0.004 0.000 0.279 306 S C 0.659 175.349 174.600 0.150 0.000 1.341 306 S CA -0.132 58.117 58.200 0.082 0.000 1.043 306 S CB 0.022 63.194 63.200 -0.046 0.000 0.887 306 S HN 0.725 nan 8.310 nan 0.000 0.516 307 H N 2.832 121.934 119.070 0.053 0.000 2.622 307 H HA 0.106 4.664 4.556 0.003 0.000 0.269 307 H C 0.314 175.618 175.328 -0.041 0.000 0.977 307 H CA 0.407 56.458 56.048 0.005 0.000 1.179 307 H CB 0.395 30.159 29.762 0.003 0.000 1.458 307 H HN 0.681 nan 8.280 nan 0.000 0.531 308 Y N 0.651 120.967 120.300 0.027 0.000 2.522 308 Y HA 0.183 4.735 4.550 0.003 0.000 0.277 308 Y C 0.770 176.623 175.900 -0.079 0.000 1.104 308 Y CA 0.275 58.357 58.100 -0.031 0.000 1.260 308 Y CB 0.775 39.196 38.460 -0.065 0.000 1.151 308 Y HN -0.086 nan 8.280 nan 0.000 0.539 309 R N -0.046 120.454 120.500 0.001 0.000 2.808 309 R HA 0.343 4.685 4.340 0.004 0.000 0.272 309 R C -2.891 173.214 176.300 -0.326 0.000 0.995 309 R CA -2.175 53.838 56.100 -0.146 0.000 0.917 309 R CB 0.821 31.023 30.300 -0.163 0.000 1.217 309 R HN -0.294 nan 8.270 nan 0.000 0.471 310 P HA 0.165 nan 4.420 nan 0.000 0.237 310 P C -1.148 175.158 177.300 -1.657 0.000 1.788 310 P CA 0.233 62.626 63.100 -1.179 0.000 1.061 310 P CB 0.116 30.955 31.700 -1.436 0.000 1.967 311 E N 0.826 120.393 120.200 -1.054 0.000 2.367 311 E HA 0.497 4.849 4.350 0.004 0.000 0.273 311 E C -0.930 175.428 176.600 -0.404 0.000 0.903 311 E CA -0.752 55.223 56.400 -0.707 0.000 0.764 311 E CB 1.400 30.863 29.700 -0.396 0.000 1.252 311 E HN 0.039 nan 8.360 nan 0.000 0.446 312 F N 1.299 121.190 119.950 -0.098 0.000 2.432 312 F HA 0.476 5.005 4.527 0.003 0.000 0.329 312 F C 0.226 175.877 175.800 -0.248 0.000 1.076 312 F CA -0.709 57.211 58.000 -0.133 0.000 1.018 312 F CB 0.844 39.749 39.000 -0.158 0.000 1.201 312 F HN 0.238 nan 8.300 nan 0.000 0.489 313 I N 3.253 123.769 120.570 -0.090 0.000 2.359 313 I HA 0.361 4.534 4.170 0.004 0.000 0.284 313 I C -1.144 174.783 176.117 -0.318 0.000 1.018 313 I CA -0.595 60.529 61.300 -0.294 0.000 1.173 313 I CB 1.200 38.873 38.000 -0.545 0.000 1.326 313 I HN 0.117 nan 8.210 nan 0.000 0.462 314 V N 5.669 125.418 119.914 -0.274 0.000 2.409 314 V HA 0.354 4.476 4.120 0.004 0.000 0.291 314 V C -0.099 175.912 176.094 -0.138 0.000 1.020 314 V CA -0.794 61.349 62.300 -0.261 0.000 0.848 314 V CB 1.580 33.149 31.823 -0.423 0.000 0.990 314 V HN 0.580 nan 8.190 nan 0.000 0.430 315 N N 3.186 121.847 118.700 -0.066 0.000 2.444 315 N HA 0.402 5.144 4.740 0.004 0.000 0.271 315 N C -0.606 174.899 175.510 -0.009 0.000 1.069 315 N CA -0.149 52.906 53.050 0.009 0.000 0.965 315 N CB 1.893 40.426 38.487 0.076 0.000 1.092 315 N HN 0.436 nan 8.380 nan 0.000 0.476 316 V N 3.627 123.528 119.914 -0.022 0.000 2.313 316 V HA 0.174 4.296 4.120 0.004 0.000 0.278 316 V C 1.564 177.617 176.094 -0.069 0.000 1.017 316 V CA -0.688 61.592 62.300 -0.035 0.000 0.823 316 V CB 1.282 33.084 31.823 -0.035 0.000 1.010 316 V HN 0.667 nan 8.190 nan 0.000 0.443 317 K N 3.503 123.869 120.400 -0.058 0.000 1.969 317 K HA -0.200 4.122 4.320 0.004 0.000 0.216 317 K C 1.620 178.090 176.600 -0.217 0.000 1.048 317 K CA 2.233 58.479 56.287 -0.069 0.000 0.948 317 K CB 0.163 32.662 32.500 -0.003 0.000 0.726 317 K HN 0.675 nan 8.250 nan 0.000 0.442 318 E N -0.439 119.581 120.200 -0.301 0.000 2.268 318 E HA -0.096 4.257 4.350 0.004 0.000 0.195 318 E C 1.678 177.984 176.600 -0.490 0.000 0.995 318 E CA 1.633 57.726 56.400 -0.511 0.000 0.836 318 E CB 0.082 29.303 29.700 -0.798 0.000 0.763 318 E HN 0.613 nan 8.360 nan 0.000 0.491 319 T N -3.800 110.559 114.554 -0.325 0.000 3.065 319 T HA 0.232 4.584 4.350 0.004 0.000 0.252 319 T C 1.515 176.190 174.700 -0.042 0.000 1.099 319 T CA 0.171 62.173 62.100 -0.164 0.000 1.063 319 T CB 0.284 69.086 68.868 -0.111 0.000 0.948 319 T HN 0.189 nan 8.240 nan 0.000 0.506 320 G N 1.703 110.431 108.800 -0.120 0.000 2.272 320 G HA2 -0.231 3.732 3.960 0.004 0.000 0.280 320 G HA3 -0.231 3.732 3.960 0.004 0.000 0.280 320 G C -0.322 174.485 174.900 -0.154 0.000 1.067 320 G CA -0.032 44.990 45.100 -0.130 0.000 0.902 320 G HN 0.653 nan 8.290 nan 0.000 0.500 321 K N -0.546 119.796 120.400 -0.097 0.000 2.324 321 K HA 0.658 4.981 4.320 0.004 0.000 0.253 321 K C 0.131 176.692 176.600 -0.066 0.000 0.932 321 K CA -0.899 55.340 56.287 -0.079 0.000 0.799 321 K CB 1.860 34.340 32.500 -0.034 0.000 1.154 321 K HN 0.208 nan 8.250 nan 0.000 0.425 322 I N 4.646 125.177 120.570 -0.065 0.000 2.339 322 I HA 0.267 4.440 4.170 0.004 0.000 0.290 322 I C -0.494 175.588 176.117 -0.059 0.000 0.994 322 I CA -0.752 60.527 61.300 -0.035 0.000 1.191 322 I CB 0.829 38.840 38.000 0.018 0.000 1.343 322 I HN 0.311 nan 8.210 nan 0.000 0.458 323 L N 7.172 128.344 121.223 -0.085 0.000 2.295 323 L HA 0.519 4.861 4.340 0.004 0.000 0.285 323 L C -0.559 176.231 176.870 -0.134 0.000 1.035 323 L CA -0.655 54.127 54.840 -0.096 0.000 0.806 323 L CB 1.239 43.240 42.059 -0.095 0.000 1.214 323 L HN 0.434 nan 8.230 nan 0.000 0.426 324 L N 4.677 125.831 121.223 -0.116 0.000 2.277 324 L HA 0.419 4.761 4.340 0.004 0.000 0.284 324 L C -0.533 176.259 176.870 -0.130 0.000 1.028 324 L CA -0.625 54.133 54.840 -0.137 0.000 0.835 324 L CB 1.557 43.535 42.059 -0.135 0.000 1.215 324 L HN 0.326 nan 8.230 nan 0.000 0.425 325 V N 2.024 121.859 119.914 -0.132 0.000 2.328 325 V HA 0.169 4.291 4.120 0.004 0.000 0.278 325 V C 0.042 176.026 176.094 -0.185 0.000 1.021 325 V CA -0.599 61.644 62.300 -0.095 0.000 0.838 325 V CB 1.556 33.358 31.823 -0.034 0.000 0.999 325 V HN 0.599 nan 8.190 nan 0.000 0.447 326 D N 4.447 124.707 120.400 -0.234 0.000 2.325 326 D HA 0.092 4.734 4.640 0.004 0.000 0.251 326 D C 0.301 176.372 176.300 -0.381 0.000 1.196 326 D CA -0.312 53.439 54.000 -0.414 0.000 0.866 326 D CB 1.198 41.807 40.800 -0.318 0.000 1.101 326 D HN 0.649 nan 8.370 nan 0.000 0.476 327 Y N 1.138 121.168 120.300 -0.450 0.000 2.495 327 Y HA 0.152 4.705 4.550 0.004 0.000 0.293 327 Y C 1.841 177.463 175.900 -0.463 0.000 1.186 327 Y CA -0.037 57.770 58.100 -0.488 0.000 1.266 327 Y CB -0.708 37.379 38.460 -0.622 0.000 1.101 327 Y HN 0.232 nan 8.280 nan 0.000 0.517 328 T N -3.556 110.746 114.554 -0.419 0.000 3.023 328 T HA -0.017 4.335 4.350 0.004 0.000 0.266 328 T C 0.150 174.878 174.700 0.047 0.000 1.093 328 T CA 0.885 62.854 62.100 -0.219 0.000 1.129 328 T CB 0.013 68.773 68.868 -0.179 0.000 0.899 328 T HN 0.303 nan 8.240 nan 0.000 0.491 329 D N -0.084 120.303 120.400 -0.022 0.000 2.478 329 D HA 0.267 4.909 4.640 0.004 0.000 0.240 329 D C 0.435 176.725 176.300 -0.017 0.000 1.364 329 D CA -0.487 53.524 54.000 0.018 0.000 0.987 329 D CB 1.081 41.885 40.800 0.008 0.000 1.328 329 D HN 0.158 nan 8.370 nan 0.000 0.584 330 L N 1.937 123.159 121.223 -0.003 0.000 2.558 330 L HA 0.115 4.457 4.340 0.004 0.000 0.225 330 L C 1.181 178.036 176.870 -0.024 0.000 1.128 330 L CA 0.336 55.155 54.840 -0.035 0.000 0.868 330 L CB 0.229 42.255 42.059 -0.054 0.000 1.006 330 L HN 0.276 nan 8.230 nan 0.000 0.454 331 D N -0.187 120.209 120.400 -0.008 0.000 2.259 331 D HA 0.002 4.645 4.640 0.004 0.000 0.216 331 D C 0.625 176.916 176.300 -0.015 0.000 0.961 331 D CA 0.744 54.738 54.000 -0.010 0.000 0.878 331 D CB 0.178 40.979 40.800 0.002 0.000 1.009 331 D HN 0.241 nan 8.370 nan 0.000 0.490 332 N N 1.538 120.230 118.700 -0.013 0.000 3.091 332 N HA 0.150 4.892 4.740 0.004 0.000 0.255 332 N C -0.594 174.899 175.510 -0.028 0.000 1.204 332 N CA -0.221 52.818 53.050 -0.018 0.000 0.990 332 N CB 1.457 39.937 38.487 -0.012 0.000 1.260 332 N HN 0.069 nan 8.380 nan 0.000 0.502 333 L N 1.786 122.990 121.223 -0.031 0.000 2.325 333 L HA 0.180 4.522 4.340 0.004 0.000 0.284 333 L C 0.117 176.962 176.870 -0.041 0.000 1.089 333 L CA -0.053 54.764 54.840 -0.038 0.000 0.836 333 L CB 0.175 42.215 42.059 -0.031 0.000 1.184 333 L HN 0.073 nan 8.230 nan 0.000 0.444 334 K N 3.828 124.192 120.400 -0.061 0.000 2.258 334 K HA 0.474 4.796 4.320 0.004 0.000 0.284 334 K C -0.184 176.374 176.600 -0.070 0.000 1.051 334 K CA -0.310 55.937 56.287 -0.067 0.000 0.923 334 K CB 0.892 33.340 32.500 -0.087 0.000 1.046 334 K HN 0.740 nan 8.250 nan 0.000 0.474 335 T N -1.163 113.360 114.554 -0.051 0.000 2.906 335 T HA 0.419 4.771 4.350 0.004 0.000 0.295 335 T C -0.391 174.278 174.700 -0.051 0.000 1.075 335 T CA -0.827 61.245 62.100 -0.047 0.000 1.005 335 T CB 1.808 70.671 68.868 -0.008 0.000 1.136 335 T HN 0.270 nan 8.240 nan 0.000 0.498 336 T N 2.254 116.772 114.554 -0.060 0.000 2.815 336 T HA 0.420 4.772 4.350 0.004 0.000 0.289 336 T C -0.660 174.011 174.700 -0.049 0.000 1.000 336 T CA -0.663 61.403 62.100 -0.057 0.000 0.958 336 T CB 1.030 69.856 68.868 -0.071 0.000 0.944 336 T HN 0.677 nan 8.240 nan 0.000 0.442 337 E N 3.256 123.436 120.200 -0.034 0.000 2.035 337 E HA 0.305 4.657 4.350 0.004 0.000 0.271 337 E C -0.372 176.208 176.600 -0.034 0.000 0.953 337 E CA -0.343 56.041 56.400 -0.027 0.000 0.777 337 E CB 1.030 30.725 29.700 -0.008 0.000 1.104 337 E HN 0.571 nan 8.360 nan 0.000 0.408 338 I N 2.445 122.984 120.570 -0.051 0.000 2.312 338 I HA 0.062 4.234 4.170 0.004 0.000 0.291 338 I C 0.402 176.465 176.117 -0.090 0.000 1.031 338 I CA -0.269 60.990 61.300 -0.068 0.000 1.293 338 I CB 1.167 39.118 38.000 -0.080 0.000 1.403 338 I HN 0.287 nan 8.210 nan 0.000 0.484 339 S N 5.120 120.772 115.700 -0.079 0.000 2.498 339 S HA 0.396 4.868 4.470 0.004 0.000 0.281 339 S C 0.562 174.966 174.600 -0.326 0.000 1.265 339 S CA -0.172 57.953 58.200 -0.125 0.000 1.071 339 S CB 1.052 64.276 63.200 0.041 0.000 0.894 339 S HN 0.796 nan 8.310 nan 0.000 0.491 340 A N 3.577 126.037 122.820 -0.600 0.000 2.522 340 A HA 0.812 5.134 4.320 0.004 0.000 0.204 340 A C -0.221 176.814 177.584 -0.914 0.000 1.826 340 A CA -0.209 51.484 52.037 -0.574 0.000 1.652 340 A CB 0.141 18.937 19.000 -0.340 0.000 1.452 340 A HN 0.593 nan 8.150 nan 0.000 0.477 341 E N -0.209 119.605 120.200 -0.644 0.000 2.366 341 E HA 0.537 4.889 4.350 0.004 0.000 0.278 341 E C -1.009 175.468 176.600 -0.205 0.000 0.923 341 E CA -0.527 55.630 56.400 -0.405 0.000 0.761 341 E CB 1.313 30.921 29.700 -0.154 0.000 1.231 341 E HN 0.438 nan 8.360 nan 0.000 0.443 342 R N 2.095 122.574 120.500 -0.035 0.000 2.679 342 R HA 0.373 4.715 4.340 0.004 0.000 0.269 342 R C -0.176 175.954 176.300 -0.285 0.000 1.076 342 R CA 0.329 56.226 56.100 -0.338 0.000 1.160 342 R CB 0.108 30.004 30.300 -0.674 0.000 1.054 342 R HN 0.745 nan 8.270 nan 0.000 0.507 343 F N -1.365 118.593 119.950 0.012 0.000 2.999 343 F HA -0.222 4.307 4.527 0.003 0.000 0.291 343 F C -0.044 175.773 175.800 0.028 0.000 0.824 343 F CA -0.404 57.601 58.000 0.009 0.000 1.255 343 F CB -1.750 37.255 39.000 0.009 0.000 1.333 343 F HN 0.386 nan 8.300 nan 0.000 0.502 344 L N 0.506 121.776 121.223 0.078 0.000 2.525 344 L HA 0.136 4.478 4.340 0.004 0.000 0.278 344 L C 1.142 178.126 176.870 0.191 0.000 1.218 344 L CA 0.684 55.572 54.840 0.080 0.000 0.878 344 L CB 0.530 42.597 42.059 0.013 0.000 1.127 344 L HN 0.331 nan 8.230 nan 0.000 0.492 345 H N 0.682 119.784 119.070 0.053 0.000 5.180 345 H HA 0.215 4.773 4.556 0.004 0.000 0.088 345 H C -0.725 174.647 175.328 0.073 0.000 1.297 345 H CA 0.166 56.259 56.048 0.076 0.000 0.486 345 H CB 0.471 30.278 29.762 0.075 0.000 1.599 345 H HN 0.714 nan 8.280 nan 0.000 0.117 346 D N -0.046 120.321 120.400 -0.055 0.000 2.442 346 D HA 0.568 5.210 4.640 0.004 0.000 0.254 346 D C 0.375 176.696 176.300 0.035 0.000 1.069 346 D CA -0.289 53.669 54.000 -0.070 0.000 1.017 346 D CB 1.815 42.530 40.800 -0.141 0.000 1.172 346 D HN 0.731 nan 8.370 nan 0.000 0.561 347 G N -2.679 106.198 108.800 0.129 0.000 2.322 347 G HA2 0.585 4.547 3.960 0.004 0.000 0.295 347 G HA3 0.585 4.547 3.960 0.004 0.000 0.295 347 G C -1.180 173.920 174.900 0.335 0.000 1.369 347 G CA -0.347 44.841 45.100 0.146 0.000 0.821 347 G HN 0.844 nan 8.290 nan 0.000 0.536 348 G N -1.450 107.549 108.800 0.332 0.000 2.682 348 G HA2 0.675 4.637 3.960 0.004 0.000 0.290 348 G HA3 0.675 4.637 3.960 0.004 0.000 0.290 348 G C -0.985 174.190 174.900 0.458 0.000 1.425 348 G CA -0.894 44.513 45.100 0.511 0.000 0.807 348 G HN 0.708 nan 8.290 nan 0.000 0.482 349 L N 1.333 122.912 121.223 0.593 0.000 2.399 349 L HA 0.300 4.642 4.340 0.004 0.000 0.266 349 L C 0.841 177.840 176.870 0.216 0.000 1.114 349 L CA -1.000 54.029 54.840 0.314 0.000 0.804 349 L CB 0.971 43.171 42.059 0.235 0.000 1.146 349 L HN 0.773 nan 8.230 nan 0.000 0.451 350 D N 1.310 121.766 120.400 0.095 0.000 2.346 350 D HA -0.028 4.614 4.640 0.004 0.000 0.249 350 D C 1.112 177.352 176.300 -0.100 0.000 1.308 350 D CA 0.069 54.128 54.000 0.098 0.000 0.987 350 D CB 0.801 41.709 40.800 0.179 0.000 1.114 350 D HN 0.612 nan 8.370 nan 0.000 0.529 351 G N -0.814 107.937 108.800 -0.080 0.000 2.432 351 G HA2 -0.261 3.701 3.960 0.004 0.000 0.219 351 G HA3 -0.261 3.701 3.960 0.004 0.000 0.219 351 G C 1.557 176.255 174.900 -0.336 0.000 1.135 351 G CA 1.276 46.241 45.100 -0.225 0.000 0.767 351 G HN 0.593 nan 8.290 nan 0.000 0.550 352 S N -0.863 114.758 115.700 -0.130 0.000 2.522 352 S HA 0.031 4.504 4.470 0.004 0.000 0.227 352 S C 1.088 175.726 174.600 0.064 0.000 0.986 352 S CA 0.912 59.115 58.200 0.005 0.000 0.929 352 S CB -0.393 62.889 63.200 0.137 0.000 0.769 352 S HN 0.643 nan 8.310 nan 0.000 0.529 353 H N -0.472 118.601 119.070 0.005 0.000 3.109 353 H HA -0.140 4.417 4.556 0.003 0.000 0.245 353 H C 1.249 176.572 175.328 -0.008 0.000 1.187 353 H CA 1.045 57.019 56.048 -0.124 0.000 1.136 353 H CB -1.400 28.108 29.762 -0.423 0.000 1.243 353 H HN 0.502 nan 8.280 nan 0.000 0.328 354 R N -0.189 120.289 120.500 -0.036 0.000 2.146 354 R HA 0.129 4.471 4.340 0.004 0.000 0.206 354 R C -0.285 175.638 176.300 -0.630 0.000 1.049 354 R CA 0.590 56.324 56.100 -0.611 0.000 1.029 354 R CB 0.541 30.259 30.300 -0.970 0.000 0.949 354 R HN 0.205 nan 8.270 nan 0.000 0.471 355 Y N -0.270 119.982 120.300 -0.081 0.000 2.341 355 Y HA 0.291 4.843 4.550 0.003 0.000 0.337 355 Y C -0.737 175.131 175.900 -0.054 0.000 1.014 355 Y CA -1.297 56.739 58.100 -0.108 0.000 1.111 355 Y CB 1.309 39.719 38.460 -0.082 0.000 1.194 355 Y HN -0.082 nan 8.280 nan 0.000 0.462 356 F N 5.112 124.988 119.950 -0.123 0.000 2.405 356 F HA 0.611 5.140 4.527 0.003 0.000 0.355 356 F C -0.910 174.723 175.800 -0.277 0.000 1.121 356 F CA -1.756 56.150 58.000 -0.157 0.000 1.112 356 F CB 0.245 39.168 39.000 -0.127 0.000 1.126 356 F HN 0.326 nan 8.300 nan 0.000 0.481 357 I N 5.969 126.068 120.570 -0.784 0.000 2.382 357 I HA 0.314 4.486 4.170 0.004 0.000 0.286 357 I C -0.194 175.264 176.117 -1.099 0.000 1.002 357 I CA -0.421 60.270 61.300 -1.014 0.000 1.135 357 I CB 1.759 38.938 38.000 -1.368 0.000 1.288 357 I HN 0.577 nan 8.210 nan 0.000 0.448 358 T N 4.625 118.628 114.554 -0.919 0.000 2.900 358 T HA 0.719 5.072 4.350 0.004 0.000 0.295 358 T C -0.739 173.787 174.700 -0.290 0.000 1.044 358 T CA -0.507 61.211 62.100 -0.637 0.000 0.995 358 T CB 1.535 69.887 68.868 -0.859 0.000 1.072 358 T HN 0.604 nan 8.240 nan 0.000 0.473 359 A N 2.733 125.492 122.820 -0.102 0.000 2.354 359 A HA 0.675 4.997 4.320 0.004 0.000 0.281 359 A C 0.693 178.287 177.584 0.018 0.000 1.174 359 A CA -0.248 51.782 52.037 -0.012 0.000 0.828 359 A CB -0.144 18.880 19.000 0.040 0.000 1.099 359 A HN 1.174 nan 8.150 nan 0.000 0.516 360 A N 3.726 126.555 122.820 0.014 0.000 2.922 360 A HA 0.327 4.649 4.320 0.004 0.000 0.298 360 A C 1.191 178.847 177.584 0.119 0.000 1.588 360 A CA -0.195 51.886 52.037 0.073 0.000 1.288 360 A CB -0.810 18.209 19.000 0.032 0.000 1.130 360 A HN 1.009 nan 8.150 nan 0.000 0.557 361 N N 2.641 121.417 118.700 0.128 0.000 2.061 361 N HA -0.232 4.510 4.740 0.004 0.000 0.193 361 N C 1.387 176.940 175.510 0.071 0.000 1.030 361 N CA 2.163 55.268 53.050 0.092 0.000 0.856 361 N CB -0.553 37.976 38.487 0.069 0.000 1.023 361 N HN 0.481 nan 8.380 nan 0.000 0.424 362 A N -0.111 122.742 122.820 0.055 0.000 2.121 362 A HA 0.037 4.359 4.320 0.004 0.000 0.218 362 A C 1.980 179.586 177.584 0.037 0.000 1.154 362 A CA 0.706 52.710 52.037 -0.054 0.000 0.679 362 A CB -0.346 18.418 19.000 -0.393 0.000 0.795 362 A HN 0.376 nan 8.150 nan 0.000 0.458 363 R N -0.733 119.846 120.500 0.131 0.000 2.432 363 R HA 0.092 4.434 4.340 0.004 0.000 0.260 363 R C -0.333 176.020 176.300 0.088 0.000 0.935 363 R CA 0.011 56.187 56.100 0.126 0.000 1.080 363 R CB 0.178 30.586 30.300 0.180 0.000 1.155 363 R HN 0.434 nan 8.270 nan 0.000 0.531 364 N N 1.774 120.526 118.700 0.086 0.000 2.721 364 N HA -0.163 4.580 4.740 0.004 0.000 0.249 364 N C -0.899 174.661 175.510 0.083 0.000 1.072 364 N CA 1.337 54.444 53.050 0.095 0.000 0.710 364 N CB -0.584 37.952 38.487 0.083 0.000 0.993 364 N HN 0.185 nan 8.380 nan 0.000 0.547 365 K N 0.306 120.743 120.400 0.062 0.000 2.281 365 K HA 0.579 4.901 4.320 0.004 0.000 0.242 365 K C 0.475 177.074 176.600 -0.002 0.000 0.971 365 K CA -0.617 55.687 56.287 0.028 0.000 0.834 365 K CB 1.772 34.275 32.500 0.005 0.000 1.181 365 K HN 0.044 nan 8.250 nan 0.000 0.435 366 L N 1.645 122.850 121.223 -0.030 0.000 2.305 366 L HA 0.425 4.767 4.340 0.004 0.000 0.284 366 L C -0.449 176.315 176.870 -0.177 0.000 1.013 366 L CA -1.186 53.596 54.840 -0.097 0.000 0.819 366 L CB 1.778 43.798 42.059 -0.065 0.000 1.227 366 L HN 0.109 nan 8.230 nan 0.000 0.417 367 V N 4.282 124.039 119.914 -0.261 0.000 2.427 367 V HA 0.422 4.544 4.120 0.004 0.000 0.286 367 V C 0.004 175.843 176.094 -0.425 0.000 1.034 367 V CA -0.605 61.514 62.300 -0.302 0.000 0.893 367 V CB 2.124 33.780 31.823 -0.279 0.000 0.982 367 V HN 0.415 nan 8.190 nan 0.000 0.452 368 V N 6.334 125.983 119.914 -0.440 0.000 2.448 368 V HA 0.579 4.701 4.120 0.004 0.000 0.295 368 V C -0.301 175.526 176.094 -0.445 0.000 1.025 368 V CA -0.500 61.454 62.300 -0.577 0.000 0.859 368 V CB 1.537 32.789 31.823 -0.953 0.000 0.988 368 V HN 0.816 nan 8.190 nan 0.000 0.431 369 I N 0.232 120.623 120.570 -0.298 0.000 2.569 369 I HA 0.691 4.863 4.170 0.004 0.000 0.296 369 I C -0.663 175.391 176.117 -0.106 0.000 1.028 369 I CA -0.587 60.615 61.300 -0.163 0.000 1.082 369 I CB 2.008 39.977 38.000 -0.053 0.000 1.264 369 I HN 0.430 nan 8.210 nan 0.000 0.429 370 D N 4.075 124.409 120.400 -0.110 0.000 2.339 370 D HA 0.122 4.764 4.640 0.004 0.000 0.241 370 D C 1.251 177.398 176.300 -0.255 0.000 1.183 370 D CA -0.093 53.787 54.000 -0.201 0.000 0.859 370 D CB 1.609 42.350 40.800 -0.098 0.000 1.067 370 D HN 0.807 nan 8.370 nan 0.000 0.484 371 T N 1.187 115.536 114.554 -0.342 0.000 3.035 371 T HA -0.094 4.259 4.350 0.004 0.000 0.268 371 T C 1.591 176.143 174.700 -0.246 0.000 1.109 371 T CA 0.749 62.700 62.100 -0.248 0.000 1.119 371 T CB 0.096 68.851 68.868 -0.188 0.000 0.900 371 T HN 0.350 nan 8.240 nan 0.000 0.503 372 K N 0.589 120.757 120.400 -0.385 0.000 2.044 372 K HA -0.026 4.296 4.320 0.004 0.000 0.204 372 K C 1.928 178.448 176.600 -0.133 0.000 1.049 372 K CA 1.093 57.236 56.287 -0.239 0.000 0.945 372 K CB 0.133 32.425 32.500 -0.346 0.000 0.724 372 K HN 0.205 nan 8.250 nan 0.000 0.440 373 E N -0.595 119.515 120.200 -0.150 0.000 2.447 373 E HA 0.058 4.410 4.350 0.004 0.000 0.195 373 E C 0.551 177.097 176.600 -0.089 0.000 1.028 373 E CA 0.658 57.003 56.400 -0.091 0.000 0.876 373 E CB 0.706 30.366 29.700 -0.067 0.000 0.885 373 E HN 0.538 nan 8.360 nan 0.000 0.500 374 G N 2.037 110.771 108.800 -0.111 0.000 2.298 374 G HA2 -0.301 3.661 3.960 0.004 0.000 0.287 374 G HA3 -0.301 3.661 3.960 0.004 0.000 0.287 374 G C -0.118 174.730 174.900 -0.087 0.000 1.075 374 G CA 0.706 45.746 45.100 -0.100 0.000 0.960 374 G HN 0.181 nan 8.290 nan 0.000 0.502 375 K N -1.165 119.180 120.400 -0.091 0.000 2.527 375 K HA 0.552 4.875 4.320 0.004 0.000 0.260 375 K C -0.337 176.200 176.600 -0.105 0.000 0.937 375 K CA -1.251 54.986 56.287 -0.084 0.000 0.826 375 K CB 2.181 34.641 32.500 -0.067 0.000 1.359 375 K HN 0.192 nan 8.250 nan 0.000 0.434 376 L N 2.205 123.361 121.223 -0.112 0.000 2.490 376 L HA 0.035 4.377 4.340 0.004 0.000 0.274 376 L C 0.241 177.014 176.870 -0.162 0.000 1.201 376 L CA 0.673 55.423 54.840 -0.150 0.000 0.869 376 L CB 0.998 42.971 42.059 -0.143 0.000 1.123 376 L HN 0.615 nan 8.230 nan 0.000 0.484 377 V N 4.141 123.906 119.914 -0.250 0.000 3.307 377 V HA 0.592 4.714 4.120 0.004 0.000 0.244 377 V C 0.442 176.350 176.094 -0.309 0.000 1.196 377 V CA 0.704 62.826 62.300 -0.296 0.000 1.132 377 V CB 0.431 31.976 31.823 -0.464 0.000 0.875 377 V HN 0.983 nan 8.190 nan 0.000 0.468 378 A N -0.241 122.371 122.820 -0.345 0.000 2.599 378 A HA 0.766 5.088 4.320 0.004 0.000 0.294 378 A C -1.669 175.788 177.584 -0.211 0.000 1.055 378 A CA -0.336 51.559 52.037 -0.237 0.000 0.683 378 A CB 1.328 20.196 19.000 -0.220 0.000 1.278 378 A HN 0.103 nan 8.150 nan 0.000 0.412 379 I N 1.525 122.017 120.570 -0.130 0.000 2.500 379 I HA 0.486 4.658 4.170 0.004 0.000 0.286 379 I C -0.994 175.088 176.117 -0.059 0.000 1.063 379 I CA -0.412 60.821 61.300 -0.111 0.000 1.062 379 I CB 2.019 39.959 38.000 -0.101 0.000 1.223 379 I HN 0.539 nan 8.210 nan 0.000 0.435 380 E N 4.321 124.494 120.200 -0.045 0.000 2.314 380 E HA 0.273 4.625 4.350 0.004 0.000 0.272 380 E C -1.423 175.180 176.600 0.005 0.000 0.884 380 E CA -0.688 55.705 56.400 -0.012 0.000 0.753 380 E CB 2.967 32.668 29.700 0.001 0.000 1.213 380 E HN 0.471 nan 8.360 nan 0.000 0.432 381 D N 1.150 121.559 120.400 0.015 0.000 2.308 381 D HA 0.037 4.679 4.640 0.004 0.000 0.251 381 D C 0.950 177.275 176.300 0.043 0.000 1.127 381 D CA 0.138 54.157 54.000 0.032 0.000 0.876 381 D CB 1.197 42.012 40.800 0.025 0.000 1.176 381 D HN 0.436 nan 8.370 nan 0.000 0.446 382 T N 0.611 115.213 114.554 0.081 0.000 3.055 382 T HA 0.160 4.512 4.350 0.004 0.000 0.265 382 T C 1.494 176.219 174.700 0.042 0.000 1.111 382 T CA 0.723 62.888 62.100 0.109 0.000 1.118 382 T CB 0.081 69.121 68.868 0.286 0.000 0.909 382 T HN 0.659 nan 8.240 nan 0.000 0.501 383 G N 0.323 109.130 108.800 0.011 0.000 2.176 383 G HA2 -0.040 3.923 3.960 0.004 0.000 0.253 383 G HA3 -0.040 3.923 3.960 0.004 0.000 0.253 383 G C 0.376 175.208 174.900 -0.114 0.000 0.979 383 G CA -0.066 45.012 45.100 -0.038 0.000 0.641 383 G HN 1.093 nan 8.290 nan 0.000 0.530 384 G N -1.350 107.335 108.800 -0.192 0.000 2.735 384 G HA2 0.622 4.584 3.960 0.004 0.000 0.301 384 G HA3 0.622 4.584 3.960 0.004 0.000 0.301 384 G C -0.755 174.045 174.900 -0.167 0.000 1.279 384 G CA -0.441 44.379 45.100 -0.467 0.000 1.019 384 G HN 0.204 nan 8.290 nan 0.000 0.497 385 Q N 0.711 120.439 119.800 -0.120 0.000 2.347 385 Q HA 0.423 4.765 4.340 0.004 0.000 0.262 385 Q C -0.499 175.609 176.000 0.181 0.000 0.980 385 Q CA -0.217 55.611 55.803 0.042 0.000 0.867 385 Q CB 1.208 29.946 28.738 -0.000 0.000 1.242 385 Q HN 0.720 nan 8.270 nan 0.000 0.453 386 T N 2.414 117.076 114.554 0.181 0.000 3.389 386 T HA -0.089 4.264 4.350 0.004 0.000 0.422 386 T C -2.469 172.327 174.700 0.160 0.000 0.767 386 T CA -0.299 61.886 62.100 0.142 0.000 2.199 386 T CB -1.130 67.781 68.868 0.072 0.000 1.700 386 T HN 0.435 nan 8.240 nan 0.000 0.698 387 P HA 0.098 nan 4.420 nan 0.000 0.265 387 P C -0.183 177.085 177.300 -0.054 0.000 1.193 387 P CA 0.355 63.298 63.100 -0.262 0.000 0.765 387 P CB 0.471 32.050 31.700 -0.201 0.000 0.823 388 H N 5.479 124.434 119.070 -0.191 0.000 2.651 388 H HA 0.203 4.761 4.556 0.003 0.000 0.252 388 H C -2.130 173.124 175.328 -0.123 0.000 1.365 388 H CA -1.824 54.169 56.048 -0.092 0.000 1.539 388 H CB 1.552 31.245 29.762 -0.115 0.000 1.621 388 H HN 0.203 nan 8.280 nan 0.000 0.526 389 P HA 0.053 nan 4.420 nan 0.000 0.227 389 P C 1.067 178.367 177.300 0.001 0.000 1.161 389 P CA 1.528 64.567 63.100 -0.101 0.000 0.788 389 P CB 1.100 32.831 31.700 0.053 0.000 0.822 390 G N 1.625 110.399 108.800 -0.042 0.000 2.556 390 G HA2 -0.351 3.611 3.960 0.004 0.000 0.283 390 G HA3 -0.351 3.611 3.960 0.004 0.000 0.283 390 G C 0.905 175.892 174.900 0.145 0.000 1.177 390 G CA 0.452 45.699 45.100 0.245 0.000 0.978 390 G HN 0.278 nan 8.290 nan 0.000 0.554 391 R N 1.667 122.207 120.500 0.066 0.000 2.310 391 R HA 0.432 4.774 4.340 0.004 0.000 0.202 391 R C 1.484 177.825 176.300 0.067 0.000 0.933 391 R CA 1.135 57.161 56.100 -0.123 0.000 1.054 391 R CB -0.181 29.635 30.300 -0.806 0.000 0.985 391 R HN 2.032 nan 8.270 nan 0.000 0.489 392 G N 0.411 109.223 108.800 0.021 0.000 2.725 392 G HA2 -0.085 3.878 3.960 0.004 0.000 0.220 392 G HA3 -0.085 3.878 3.960 0.004 0.000 0.220 392 G C -1.000 173.809 174.900 -0.152 0.000 1.357 392 G CA -0.511 44.389 45.100 -0.334 0.000 0.866 392 G HN 0.370 nan 8.290 nan 0.000 0.548 393 A N 0.245 122.833 122.820 -0.387 0.000 2.411 393 A HA 0.721 5.044 4.320 0.004 0.000 0.285 393 A C -0.261 177.411 177.584 0.147 0.000 1.129 393 A CA -0.516 51.556 52.037 0.058 0.000 0.736 393 A CB 0.924 20.021 19.000 0.160 0.000 1.186 393 A HN 0.777 nan 8.150 nan 0.000 0.445 394 N N 1.965 120.836 118.700 0.285 0.000 2.456 394 N HA 0.769 5.511 4.740 0.004 0.000 0.288 394 N C -0.893 174.797 175.510 0.301 0.000 1.059 394 N CA 0.277 53.475 53.050 0.248 0.000 0.946 394 N CB 1.568 40.173 38.487 0.197 0.000 1.150 394 N HN 0.669 nan 8.380 nan 0.000 0.479 395 F N -2.041 117.970 119.950 0.101 0.000 2.741 395 F HA 0.505 5.035 4.527 0.005 0.000 0.313 395 F C -1.350 174.497 175.800 0.078 0.000 1.153 395 F CA -1.205 56.841 58.000 0.077 0.000 0.931 395 F CB 0.650 39.705 39.000 0.092 0.000 1.335 395 F HN -0.009 nan 8.300 nan 0.000 0.460 396 V N 2.533 122.605 119.914 0.264 0.000 2.334 396 V HA 0.219 4.341 4.120 0.004 0.000 0.267 396 V C -0.043 176.209 176.094 0.265 0.000 1.040 396 V CA -0.413 61.965 62.300 0.131 0.000 0.866 396 V CB 0.274 32.154 31.823 0.095 0.000 1.019 396 V HN 0.850 nan 8.190 nan 0.000 0.468 397 H N 8.016 127.119 119.070 0.055 0.000 2.683 397 H HA 0.185 4.744 4.556 0.004 0.000 0.339 397 H C -1.836 173.524 175.328 0.054 0.000 1.081 397 H CA -1.679 54.475 56.048 0.177 0.000 1.432 397 H CB 2.135 31.988 29.762 0.152 0.000 1.462 397 H HN 0.328 nan 8.280 nan 0.000 0.557 398 P HA -0.110 nan 4.420 nan 0.000 0.217 398 P C 0.932 178.250 177.300 0.030 0.000 1.148 398 P CA 1.564 64.634 63.100 -0.049 0.000 0.828 398 P CB 0.436 32.047 31.700 -0.148 0.000 0.783 399 T N -2.296 112.332 114.554 0.123 0.000 3.045 399 T HA 0.110 4.462 4.350 0.004 0.000 0.239 399 T C 1.109 175.804 174.700 -0.007 0.000 1.008 399 T CA 0.550 62.630 62.100 -0.034 0.000 1.143 399 T CB -0.496 68.193 68.868 -0.299 0.000 0.894 399 T HN -0.087 nan 8.240 nan 0.000 0.451 400 F N 1.836 121.852 119.950 0.109 0.000 2.615 400 F HA 0.396 4.926 4.527 0.004 0.000 0.297 400 F C 1.898 177.501 175.800 -0.328 0.000 1.124 400 F CA 0.098 58.000 58.000 -0.163 0.000 1.451 400 F CB -0.976 37.775 39.000 -0.415 0.000 1.103 400 F HN 0.366 nan 8.300 nan 0.000 0.569 401 G N -0.213 108.499 108.800 -0.147 0.000 2.615 401 G HA2 -0.192 3.771 3.960 0.004 0.000 0.218 401 G HA3 -0.192 3.771 3.960 0.004 0.000 0.218 401 G C -2.825 171.895 174.900 -0.299 0.000 1.339 401 G CA -1.258 43.534 45.100 -0.513 0.000 0.884 401 G HN -0.019 nan 8.290 nan 0.000 0.559 402 P HA 0.394 nan 4.420 nan 0.000 0.261 402 P C 0.240 177.387 177.300 -0.255 0.000 1.183 402 P CA 0.709 63.685 63.100 -0.208 0.000 0.761 402 P CB 0.872 32.487 31.700 -0.142 0.000 0.785 403 V N 1.093 120.835 119.914 -0.286 0.000 3.130 403 V HA 0.743 4.865 4.120 0.004 0.000 0.310 403 V C -1.666 174.343 176.094 -0.141 0.000 1.158 403 V CA -1.245 60.888 62.300 -0.277 0.000 1.029 403 V CB 2.422 34.008 31.823 -0.394 0.000 1.057 403 V HN 0.585 nan 8.190 nan 0.000 0.436 404 W N 1.981 123.167 121.300 -0.190 0.000 2.702 404 W HA 0.869 5.532 4.660 0.004 0.000 0.331 404 W C -0.421 176.089 176.519 -0.015 0.000 1.049 404 W CA -0.195 57.122 57.345 -0.046 0.000 1.230 404 W CB 1.901 31.383 29.460 0.036 0.000 1.408 404 W HN 1.042 nan 8.180 nan 0.000 0.492 405 A N 3.384 126.021 122.820 -0.305 0.000 2.356 405 A HA 0.794 5.116 4.320 0.004 0.000 0.323 405 A C -1.013 176.107 177.584 -0.773 0.000 1.119 405 A CA -0.556 51.297 52.037 -0.306 0.000 0.790 405 A CB 1.942 20.965 19.000 0.039 0.000 1.273 405 A HN 0.523 nan 8.150 nan 0.000 0.452 406 T N 0.043 114.316 114.554 -0.468 0.000 2.909 406 T HA 0.653 5.005 4.350 0.004 0.000 0.299 406 T C 0.025 174.579 174.700 -0.243 0.000 1.073 406 T CA 0.190 62.034 62.100 -0.427 0.000 0.999 406 T CB 1.105 69.755 68.868 -0.363 0.000 1.098 406 T HN 1.454 nan 8.240 nan 0.000 0.477 407 S N 2.642 118.231 115.700 -0.185 0.000 2.745 407 S HA 0.776 5.248 4.470 0.004 0.000 0.292 407 S C -0.948 173.528 174.600 -0.207 0.000 1.127 407 S CA -0.588 57.573 58.200 -0.065 0.000 1.007 407 S CB 0.818 64.032 63.200 0.023 0.000 1.165 407 S HN 0.825 nan 8.310 nan 0.000 0.544 408 H N -0.833 118.233 119.070 -0.006 0.000 2.768 408 H HA 0.480 5.038 4.556 0.004 0.000 0.371 408 H C 0.392 175.716 175.328 -0.007 0.000 1.151 408 H CA -0.712 55.342 56.048 0.010 0.000 1.165 408 H CB 1.505 31.264 29.762 -0.005 0.000 1.722 408 H HN 0.509 nan 8.280 nan 0.000 0.543 409 M N 0.936 120.595 119.600 0.098 0.000 2.288 409 M HA 0.046 4.528 4.480 0.004 0.000 0.266 409 M C 1.881 178.199 176.300 0.030 0.000 1.072 409 M CA 1.501 56.808 55.300 0.011 0.000 1.132 409 M CB 0.209 32.787 32.600 -0.037 0.000 1.386 409 M HN 0.858 nan 8.290 nan 0.000 0.432 410 G N 0.357 109.195 108.800 0.063 0.000 2.880 410 G HA2 0.021 3.983 3.960 0.004 0.000 0.209 410 G HA3 0.021 3.983 3.960 0.004 0.000 0.209 410 G C -0.253 174.656 174.900 0.015 0.000 1.157 410 G CA 0.256 45.375 45.100 0.031 0.000 0.779 410 G HN 0.548 nan 8.290 nan 0.000 0.539 411 D N -1.891 118.524 120.400 0.024 0.000 2.713 411 D HA 0.164 4.807 4.640 0.004 0.000 0.306 411 D C -0.375 175.931 176.300 0.011 0.000 1.299 411 D CA -0.516 53.478 54.000 -0.010 0.000 0.823 411 D CB 0.118 40.881 40.800 -0.063 0.000 1.353 411 D HN -0.050 nan 8.370 nan 0.000 0.447 412 D N -0.947 119.456 120.400 0.005 0.000 2.319 412 D HA 0.100 4.743 4.640 0.004 0.000 0.230 412 D C 0.068 176.386 176.300 0.031 0.000 1.094 412 D CA -0.177 53.841 54.000 0.029 0.000 0.856 412 D CB -0.498 40.331 40.800 0.048 0.000 0.915 412 D HN 0.403 nan 8.370 nan 0.000 0.517 413 S N -0.672 115.013 115.700 -0.026 0.000 2.610 413 S HA 0.519 4.991 4.470 0.004 0.000 0.273 413 S C -0.070 174.542 174.600 0.021 0.000 1.274 413 S CA -0.829 57.327 58.200 -0.072 0.000 1.023 413 S CB 1.842 64.902 63.200 -0.233 0.000 0.962 413 S HN -0.024 nan 8.310 nan 0.000 0.523 414 V N 1.822 121.611 119.914 -0.208 0.000 2.448 414 V HA 0.779 4.901 4.120 0.004 0.000 0.295 414 V C 0.271 176.092 176.094 -0.455 0.000 1.025 414 V CA -0.494 61.601 62.300 -0.342 0.000 0.859 414 V CB 1.079 32.520 31.823 -0.637 0.000 0.988 414 V HN 1.224 nan 8.190 nan 0.000 0.431 415 A N 5.809 128.524 122.820 -0.175 0.000 2.355 415 A HA 0.953 5.275 4.320 0.004 0.000 0.324 415 A C -1.040 176.494 177.584 -0.083 0.000 1.117 415 A CA -0.624 51.346 52.037 -0.112 0.000 0.785 415 A CB 1.209 20.254 19.000 0.075 0.000 1.254 415 A HN 0.776 nan 8.150 nan 0.000 0.453 416 L N 2.291 123.480 121.223 -0.058 0.000 2.346 416 L HA 0.620 4.962 4.340 0.004 0.000 0.276 416 L C -0.628 176.211 176.870 -0.052 0.000 1.006 416 L CA -0.397 54.429 54.840 -0.023 0.000 0.817 416 L CB 1.759 43.814 42.059 -0.007 0.000 1.272 416 L HN 0.718 nan 8.230 nan 0.000 0.421 417 I N 1.100 121.683 120.570 0.022 0.000 2.509 417 I HA 0.560 4.732 4.170 0.004 0.000 0.293 417 I C 0.470 176.518 176.117 -0.115 0.000 1.020 417 I CA -0.369 60.925 61.300 -0.011 0.000 1.088 417 I CB 1.903 39.981 38.000 0.129 0.000 1.267 417 I HN 0.664 nan 8.210 nan 0.000 0.430 418 G N 3.080 111.724 108.800 -0.260 0.000 2.406 418 G HA2 0.330 4.292 3.960 0.004 0.000 0.251 418 G HA3 0.330 4.292 3.960 0.004 0.000 0.251 418 G C 0.414 174.943 174.900 -0.619 0.000 1.271 418 G CA 0.157 45.022 45.100 -0.393 0.000 0.859 418 G HN 0.728 nan 8.290 nan 0.000 0.540 419 T N -1.417 112.784 114.554 -0.589 0.000 3.339 419 T HA 0.238 4.591 4.350 0.004 0.000 0.292 419 T C -0.196 174.107 174.700 -0.662 0.000 1.012 419 T CA -0.379 61.253 62.100 -0.780 0.000 0.937 419 T CB 0.570 69.314 68.868 -0.208 0.000 1.164 419 T HN 0.373 nan 8.240 nan 0.000 0.509 420 D N 1.871 121.908 120.400 -0.605 0.000 2.400 420 D HA 0.362 5.005 4.640 0.004 0.000 0.272 420 D C -1.883 174.250 176.300 -0.279 0.000 1.220 420 D CA -2.368 51.457 54.000 -0.292 0.000 0.897 420 D CB 1.836 42.593 40.800 -0.071 0.000 1.134 420 D HN -0.017 nan 8.370 nan 0.000 0.507 421 P HA -0.105 nan 4.420 nan 0.000 0.218 421 P C 1.073 178.331 177.300 -0.070 0.000 1.149 421 P CA 0.885 63.859 63.100 -0.209 0.000 0.817 421 P CB 0.660 32.308 31.700 -0.087 0.000 0.785 422 E N -0.456 119.734 120.200 -0.016 0.000 2.051 422 E HA -0.006 4.346 4.350 0.004 0.000 0.189 422 E C 2.286 178.870 176.600 -0.027 0.000 0.979 422 E CA 1.527 57.929 56.400 0.004 0.000 0.803 422 E CB -1.109 28.615 29.700 0.040 0.000 0.761 422 E HN 0.270 nan 8.360 nan 0.000 0.451 423 G N -0.260 108.528 108.800 -0.019 0.000 2.492 423 G HA2 -0.102 3.860 3.960 0.004 0.000 0.214 423 G HA3 -0.102 3.860 3.960 0.004 0.000 0.214 423 G C 0.283 175.004 174.900 -0.298 0.000 1.147 423 G CA 0.162 45.205 45.100 -0.094 0.000 0.809 423 G HN 0.215 nan 8.290 nan 0.000 0.533 424 H N -0.132 118.882 119.070 -0.093 0.000 2.511 424 H HA 0.257 4.815 4.556 0.004 0.000 0.228 424 H C -1.646 173.593 175.328 -0.149 0.000 1.424 424 H CA -1.300 54.688 56.048 -0.101 0.000 1.321 424 H CB 1.714 31.414 29.762 -0.104 0.000 1.720 424 H HN 0.110 nan 8.280 nan 0.000 0.512 425 P HA -0.169 nan 4.420 nan 0.000 0.216 425 P C 0.639 177.885 177.300 -0.091 0.000 1.150 425 P CA 1.212 64.258 63.100 -0.090 0.000 0.837 425 P CB 0.645 32.309 31.700 -0.059 0.000 0.786 426 D N -0.858 119.508 120.400 -0.056 0.000 2.269 426 D HA -0.070 4.572 4.640 0.004 0.000 0.208 426 D C 1.413 177.666 176.300 -0.078 0.000 0.963 426 D CA 0.762 54.733 54.000 -0.049 0.000 0.864 426 D CB -0.497 40.291 40.800 -0.019 0.000 0.936 426 D HN 0.153 nan 8.370 nan 0.000 0.505 427 N N 0.107 118.746 118.700 -0.102 0.000 2.325 427 N HA 0.110 4.852 4.740 0.004 0.000 0.182 427 N C 0.181 175.512 175.510 -0.298 0.000 1.088 427 N CA -0.008 52.937 53.050 -0.175 0.000 0.879 427 N CB 0.274 38.673 38.487 -0.147 0.000 0.983 427 N HN -0.012 nan 8.380 nan 0.000 0.471 428 A N 0.222 122.815 122.820 -0.379 0.000 2.524 428 A HA 0.179 4.501 4.320 0.004 0.000 0.250 428 A C -0.104 177.116 177.584 -0.608 0.000 1.078 428 A CA -0.126 51.450 52.037 -0.768 0.000 0.761 428 A CB -0.690 17.762 19.000 -0.913 0.000 1.012 428 A HN 0.518 nan 8.150 nan 0.000 0.500 429 W N 0.280 121.466 121.300 -0.189 0.000 3.834 429 W HA -0.215 4.447 4.660 0.003 0.000 0.320 429 W C 0.348 176.781 176.519 -0.144 0.000 1.201 429 W CA 0.744 57.980 57.345 -0.181 0.000 0.701 429 W CB -1.620 27.725 29.460 -0.191 0.000 2.264 429 W HN 0.654 nan 8.180 nan 0.000 1.413 430 K N 0.750 121.122 120.400 -0.047 0.000 2.207 430 K HA 0.446 4.768 4.320 0.004 0.000 0.255 430 K C 0.357 176.890 176.600 -0.112 0.000 0.941 430 K CA -1.234 55.009 56.287 -0.072 0.000 0.825 430 K CB 1.604 34.033 32.500 -0.118 0.000 1.119 430 K HN -0.237 nan 8.250 nan 0.000 0.430 431 I N 4.846 125.366 120.570 -0.083 0.000 2.421 431 I HA -0.019 4.153 4.170 0.004 0.000 0.291 431 I C 1.188 177.195 176.117 -0.183 0.000 1.089 431 I CA 0.431 61.674 61.300 -0.095 0.000 1.354 431 I CB -0.048 37.929 38.000 -0.039 0.000 1.413 431 I HN 0.605 nan 8.210 nan 0.000 0.513 432 L N 4.008 125.041 121.223 -0.318 0.000 2.416 432 L HA 0.196 4.538 4.340 0.004 0.000 0.216 432 L C 0.353 176.986 176.870 -0.396 0.000 1.098 432 L CA 0.649 55.136 54.840 -0.587 0.000 0.840 432 L CB 0.010 41.305 42.059 -1.274 0.000 0.981 432 L HN 0.563 nan 8.230 nan 0.000 0.462 433 D N -1.654 118.646 120.400 -0.166 0.000 2.648 433 D HA 0.335 4.977 4.640 0.004 0.000 0.244 433 D C -1.559 174.755 176.300 0.024 0.000 1.244 433 D CA -0.156 53.889 54.000 0.075 0.000 0.772 433 D CB 2.213 43.225 40.800 0.353 0.000 1.379 433 D HN -0.247 nan 8.370 nan 0.000 0.428 434 S N 1.320 117.061 115.700 0.068 0.000 2.614 434 S HA 0.793 5.265 4.470 0.004 0.000 0.275 434 S C -1.708 172.920 174.600 0.047 0.000 1.161 434 S CA -0.658 57.488 58.200 -0.091 0.000 0.969 434 S CB 0.073 63.239 63.200 -0.058 0.000 1.059 434 S HN 0.352 nan 8.310 nan 0.000 0.482 435 F N 2.125 122.099 119.950 0.041 0.000 2.668 435 F HA 0.819 5.348 4.527 0.003 0.000 0.309 435 F C -3.062 172.797 175.800 0.099 0.000 1.117 435 F CA -2.284 55.761 58.000 0.075 0.000 0.951 435 F CB 0.620 39.672 39.000 0.086 0.000 1.323 435 F HN 0.283 nan 8.300 nan 0.000 0.451 436 P HA 0.488 nan 4.420 nan 0.000 0.278 436 P C -0.914 176.675 177.300 0.482 0.000 1.238 436 P CA 0.098 63.395 63.100 0.328 0.000 0.794 436 P CB 1.816 33.686 31.700 0.284 0.000 0.955 437 A N 2.527 125.480 122.820 0.222 0.000 3.981 437 A HA 0.417 4.739 4.320 0.004 0.000 0.153 437 A C 1.616 179.005 177.584 -0.325 0.000 1.090 437 A CA -0.502 51.462 52.037 -0.122 0.000 0.990 437 A CB -0.581 18.438 19.000 0.033 0.000 1.553 437 A HN 0.471 nan 8.150 nan 0.000 0.696 438 L N -0.675 120.312 121.223 -0.393 0.000 2.056 438 L HA 0.213 4.555 4.340 0.004 0.000 0.207 438 L C 1.223 178.089 176.870 -0.007 0.000 1.078 438 L CA 1.404 56.153 54.840 -0.153 0.000 0.749 438 L CB -0.185 41.787 42.059 -0.144 0.000 0.901 438 L HN 0.923 nan 8.230 nan 0.000 0.433 439 G N -2.386 106.406 108.800 -0.012 0.000 2.322 439 G HA2 0.359 4.321 3.960 0.004 0.000 0.295 439 G HA3 0.359 4.321 3.960 0.004 0.000 0.295 439 G C -0.735 174.170 174.900 0.009 0.000 1.369 439 G CA -0.364 44.743 45.100 0.012 0.000 0.821 439 G HN 0.151 nan 8.290 nan 0.000 0.536 440 G N -1.700 107.106 108.800 0.010 0.000 2.684 440 G HA2 0.548 4.510 3.960 0.004 0.000 0.255 440 G HA3 0.548 4.510 3.960 0.004 0.000 0.255 440 G C 1.303 176.204 174.900 0.001 0.000 1.219 440 G CA 1.129 46.235 45.100 0.010 0.000 0.901 440 G HN 2.358 nan 8.290 nan 0.000 0.548 441 G N -1.644 107.154 108.800 -0.004 0.000 2.137 441 G HA2 -0.148 3.815 3.960 0.004 0.000 0.237 441 G HA3 -0.148 3.815 3.960 0.004 0.000 0.237 441 G C 0.554 175.433 174.900 -0.034 0.000 1.002 441 G CA 0.719 45.805 45.100 -0.023 0.000 0.702 441 G HN 1.326 nan 8.290 nan 0.000 0.515 442 S N -1.053 114.633 115.700 -0.023 0.000 2.580 442 S HA 0.674 5.146 4.470 0.004 0.000 0.274 442 S C 1.520 176.042 174.600 -0.130 0.000 1.329 442 S CA -0.059 58.126 58.200 -0.025 0.000 1.036 442 S CB 0.931 64.143 63.200 0.020 0.000 0.919 442 S HN 0.414 nan 8.310 nan 0.000 0.515 443 L N 2.301 123.419 121.223 -0.174 0.000 2.694 443 L HA 0.452 4.794 4.340 0.004 0.000 0.228 443 L C -0.836 175.688 176.870 -0.576 0.000 1.048 443 L CA 0.152 54.666 54.840 -0.543 0.000 0.887 443 L CB 0.291 41.924 42.059 -0.710 0.000 1.265 443 L HN 0.518 nan 8.230 nan 0.000 0.492 444 F N -0.110 119.950 119.950 0.184 0.000 2.569 444 F HA 0.509 5.039 4.527 0.005 0.000 0.312 444 F C -0.426 175.474 175.800 0.166 0.000 1.109 444 F CA -0.698 57.409 58.000 0.178 0.000 0.919 444 F CB 2.242 41.340 39.000 0.163 0.000 1.211 444 F HN -0.294 nan 8.300 nan 0.000 0.446 445 I N 2.938 123.694 120.570 0.310 0.000 2.530 445 I HA 0.651 4.824 4.170 0.004 0.000 0.297 445 I C -1.258 175.030 176.117 0.285 0.000 1.011 445 I CA -0.648 60.803 61.300 0.252 0.000 1.107 445 I CB 1.632 39.693 38.000 0.103 0.000 1.285 445 I HN 0.588 nan 8.210 nan 0.000 0.436 446 K N 3.636 124.261 120.400 0.375 0.000 2.546 446 K HA 0.680 5.002 4.320 0.004 0.000 0.264 446 K C -1.165 175.785 176.600 0.584 0.000 0.937 446 K CA -0.428 56.120 56.287 0.434 0.000 0.833 446 K CB 2.188 34.923 32.500 0.390 0.000 1.378 446 K HN 0.643 nan 8.250 nan 0.000 0.432 447 T N 0.394 115.256 114.554 0.514 0.000 2.665 447 T HA 0.459 4.811 4.350 0.004 0.000 0.303 447 T C -2.199 172.495 174.700 -0.009 0.000 1.334 447 T CA -0.473 61.872 62.100 0.408 0.000 1.011 447 T CB 0.725 69.761 68.868 0.280 0.000 1.573 447 T HN 0.573 nan 8.240 nan 0.000 0.492 448 H N 0.074 118.917 119.070 -0.379 0.000 3.046 448 H HA 0.359 4.919 4.556 0.007 0.000 0.363 448 H C -2.414 172.803 175.328 -0.184 0.000 1.203 448 H CA -1.459 54.297 56.048 -0.487 0.000 1.169 448 H CB 2.405 31.433 29.762 -1.224 0.000 1.851 448 H HN 0.315 nan 8.280 nan 0.000 0.546 449 P HA -0.127 nan 4.420 nan 0.000 0.217 449 P C 0.721 178.087 177.300 0.111 0.000 1.148 449 P CA 1.242 64.288 63.100 -0.090 0.000 0.828 449 P CB 0.404 31.998 31.700 -0.176 0.000 0.783 450 N N -1.660 117.254 118.700 0.358 0.000 2.398 450 N HA 0.015 4.758 4.740 0.004 0.000 0.188 450 N C 0.476 176.079 175.510 0.155 0.000 1.122 450 N CA 0.471 53.654 53.050 0.221 0.000 0.866 450 N CB -0.118 38.487 38.487 0.196 0.000 0.970 450 N HN 0.073 nan 8.380 nan 0.000 0.462 451 S N 0.345 116.137 115.700 0.153 0.000 2.565 451 S HA 0.175 4.647 4.470 0.004 0.000 0.290 451 S C 0.885 175.508 174.600 0.038 0.000 1.150 451 S CA -0.654 57.651 58.200 0.175 0.000 1.058 451 S CB 1.208 64.612 63.200 0.340 0.000 1.032 451 S HN 0.298 nan 8.310 nan 0.000 0.510 452 Q N 2.109 121.817 119.800 -0.152 0.000 2.280 452 Q HA 0.211 4.554 4.340 0.004 0.000 0.201 452 Q C -1.055 174.655 176.000 -0.484 0.000 0.890 452 Q CA 0.001 55.589 55.803 -0.358 0.000 0.947 452 Q CB -0.028 28.409 28.738 -0.502 0.000 1.081 452 Q HN 0.636 nan 8.270 nan 0.000 0.502 453 Y N 0.551 120.897 120.300 0.077 0.000 2.468 453 Y HA 0.532 5.083 4.550 0.001 0.000 0.342 453 Y C -0.814 175.099 175.900 0.022 0.000 1.021 453 Y CA -1.803 56.285 58.100 -0.020 0.000 1.079 453 Y CB 1.789 40.162 38.460 -0.144 0.000 1.226 453 Y HN 0.049 nan 8.280 nan 0.000 0.460 454 L N 3.576 124.875 121.223 0.126 0.000 2.342 454 L HA 0.530 4.872 4.340 0.004 0.000 0.276 454 L C -1.908 175.112 176.870 0.250 0.000 0.997 454 L CA -0.798 54.159 54.840 0.195 0.000 0.838 454 L CB 0.160 42.248 42.059 0.047 0.000 1.224 454 L HN 0.453 nan 8.230 nan 0.000 0.416 455 Y N 4.039 124.561 120.300 0.369 0.000 2.342 455 Y HA 0.673 5.225 4.550 0.002 0.000 0.334 455 Y C -0.126 175.962 175.900 0.314 0.000 1.067 455 Y CA -0.730 57.577 58.100 0.345 0.000 1.128 455 Y CB 1.815 40.541 38.460 0.444 0.000 1.200 455 Y HN 0.266 nan 8.280 nan 0.000 0.464 456 V N 3.698 123.829 119.914 0.361 0.000 2.482 456 V HA 0.253 4.375 4.120 0.004 0.000 0.295 456 V C -0.710 175.479 176.094 0.158 0.000 1.026 456 V CA -1.085 61.370 62.300 0.260 0.000 0.856 456 V CB 1.390 33.351 31.823 0.229 0.000 1.001 456 V HN 0.818 nan 8.190 nan 0.000 0.424 457 D N 3.992 124.511 120.400 0.197 0.000 2.451 457 D HA 0.695 5.338 4.640 0.004 0.000 0.259 457 D C 0.296 176.634 176.300 0.064 0.000 1.201 457 D CA -0.428 53.646 54.000 0.123 0.000 1.028 457 D CB 1.717 42.652 40.800 0.225 0.000 1.095 457 D HN 0.686 nan 8.370 nan 0.000 0.539 458 A N -0.605 122.236 122.820 0.036 0.000 2.897 458 A HA 0.304 4.626 4.320 0.004 0.000 0.230 458 A C 1.097 178.693 177.584 0.021 0.000 0.896 458 A CA -0.413 51.631 52.037 0.012 0.000 1.114 458 A CB -0.608 18.381 19.000 -0.019 0.000 1.230 458 A HN 0.460 nan 8.150 nan 0.000 0.481 459 T N 0.823 115.414 114.554 0.062 0.000 2.649 459 T HA -0.211 4.141 4.350 0.004 0.000 0.268 459 T C 1.492 176.223 174.700 0.051 0.000 1.036 459 T CA 2.049 64.208 62.100 0.099 0.000 1.157 459 T CB -0.328 68.655 68.868 0.192 0.000 0.861 459 T HN 0.487 nan 8.240 nan 0.000 0.445 460 L N 0.721 121.957 121.223 0.021 0.000 2.591 460 L HA 0.181 4.523 4.340 0.004 0.000 0.228 460 L C 1.115 177.975 176.870 -0.018 0.000 1.133 460 L CA -0.315 54.523 54.840 -0.004 0.000 0.880 460 L CB -0.497 41.554 42.059 -0.013 0.000 1.033 460 L HN 0.242 nan 8.230 nan 0.000 0.450 461 N N 2.209 120.900 118.700 -0.015 0.000 2.412 461 N HA -0.010 4.732 4.740 0.004 0.000 0.254 461 N C -1.476 174.017 175.510 -0.027 0.000 1.232 461 N CA -0.814 52.225 53.050 -0.019 0.000 0.880 461 N CB 1.498 39.975 38.487 -0.017 0.000 1.076 461 N HN -0.048 nan 8.380 nan 0.000 0.458 462 P HA -0.076 nan 4.420 nan 0.000 0.223 462 P C -0.034 177.247 177.300 -0.032 0.000 1.151 462 P CA 0.931 64.012 63.100 -0.031 0.000 0.787 462 P CB 0.270 31.955 31.700 -0.025 0.000 0.788 463 E N -0.176 120.007 120.200 -0.028 0.000 2.180 463 E HA 0.331 4.683 4.350 0.004 0.000 0.283 463 E C 1.192 177.770 176.600 -0.036 0.000 1.061 463 E CA -0.339 56.044 56.400 -0.029 0.000 0.861 463 E CB 0.737 30.424 29.700 -0.022 0.000 1.056 463 E HN -0.053 nan 8.360 nan 0.000 0.407 464 A N 4.399 127.195 122.820 -0.040 0.000 1.940 464 A HA -0.255 4.068 4.320 0.004 0.000 0.219 464 A C 1.932 179.486 177.584 -0.051 0.000 1.176 464 A CA 1.930 53.938 52.037 -0.047 0.000 0.631 464 A CB -0.380 18.592 19.000 -0.047 0.000 0.814 464 A HN 0.854 nan 8.150 nan 0.000 0.446 465 E N -0.374 119.798 120.200 -0.047 0.000 2.204 465 E HA -0.128 4.224 4.350 0.004 0.000 0.195 465 E C 1.696 178.260 176.600 -0.059 0.000 0.990 465 E CA 1.252 57.619 56.400 -0.055 0.000 0.821 465 E CB -0.184 29.489 29.700 -0.045 0.000 0.750 465 E HN 0.709 nan 8.360 nan 0.000 0.477 466 I N 0.033 120.575 120.570 -0.046 0.000 2.429 466 I HA -0.160 4.012 4.170 0.004 0.000 0.247 466 I C 2.420 178.506 176.117 -0.052 0.000 1.099 466 I CA 0.878 62.152 61.300 -0.044 0.000 1.422 466 I CB -0.208 37.776 38.000 -0.025 0.000 1.112 466 I HN 0.158 nan 8.210 nan 0.000 0.430 467 S N 0.857 116.531 115.700 -0.043 0.000 2.419 467 S HA -0.083 4.389 4.470 0.004 0.000 0.233 467 S C 1.886 176.460 174.600 -0.043 0.000 1.016 467 S CA 1.067 59.248 58.200 -0.033 0.000 0.974 467 S CB -0.877 62.305 63.200 -0.030 0.000 0.786 467 S HN 0.466 nan 8.310 nan 0.000 0.492 468 G N 0.121 108.881 108.800 -0.067 0.000 3.181 468 G HA2 0.466 4.428 3.960 0.004 0.000 0.219 468 G HA3 0.466 4.428 3.960 0.004 0.000 0.219 468 G C 0.046 174.854 174.900 -0.153 0.000 1.182 468 G CA -0.185 44.861 45.100 -0.089 0.000 0.791 468 G HN 0.489 nan 8.290 nan 0.000 0.537 469 S N -1.668 113.935 115.700 -0.161 0.000 2.667 469 S HA 0.728 5.200 4.470 0.004 0.000 0.292 469 S C -1.046 173.413 174.600 -0.237 0.000 1.126 469 S CA -0.522 57.539 58.200 -0.233 0.000 0.881 469 S CB 2.634 65.716 63.200 -0.196 0.000 1.132 469 S HN -0.042 nan 8.310 nan 0.000 0.492 470 V N 1.003 120.738 119.914 -0.299 0.000 2.789 470 V HA 0.787 4.910 4.120 0.004 0.000 0.311 470 V C -0.289 175.685 176.094 -0.200 0.000 1.073 470 V CA -0.823 61.321 62.300 -0.260 0.000 0.921 470 V CB 1.801 33.356 31.823 -0.448 0.000 1.009 470 V HN 1.039 nan 8.190 nan 0.000 0.426 471 A N 3.676 126.377 122.820 -0.197 0.000 2.309 471 A HA 0.817 5.139 4.320 0.004 0.000 0.298 471 A C -0.730 176.708 177.584 -0.243 0.000 1.165 471 A CA -0.392 51.441 52.037 -0.342 0.000 0.821 471 A CB 0.973 19.490 19.000 -0.805 0.000 1.102 471 A HN 0.809 nan 8.150 nan 0.000 0.500 472 V N 2.802 122.537 119.914 -0.299 0.000 2.482 472 V HA 0.411 4.533 4.120 0.004 0.000 0.295 472 V C -1.099 174.835 176.094 -0.267 0.000 1.026 472 V CA -0.288 61.827 62.300 -0.308 0.000 0.856 472 V CB 0.886 32.432 31.823 -0.462 0.000 1.001 472 V HN 0.724 nan 8.190 nan 0.000 0.424 473 F N 1.947 121.911 119.950 0.023 0.000 2.399 473 F HA 0.470 4.999 4.527 0.003 0.000 0.334 473 F C 0.567 176.437 175.800 0.115 0.000 1.097 473 F CA -0.575 57.473 58.000 0.080 0.000 1.076 473 F CB 1.128 40.168 39.000 0.066 0.000 1.162 473 F HN 0.426 nan 8.300 nan 0.000 0.495 474 D N 3.200 123.768 120.400 0.279 0.000 2.365 474 D HA 0.204 4.846 4.640 0.004 0.000 0.237 474 D C 1.102 177.394 176.300 -0.012 0.000 1.190 474 D CA 0.157 54.251 54.000 0.157 0.000 0.867 474 D CB 0.546 41.436 40.800 0.151 0.000 1.050 474 D HN 0.497 nan 8.370 nan 0.000 0.491 475 I N 3.282 123.772 120.570 -0.132 0.000 2.264 475 I HA -0.269 3.904 4.170 0.004 0.000 0.248 475 I C 2.265 178.283 176.117 -0.165 0.000 1.111 475 I CA 0.918 62.093 61.300 -0.209 0.000 1.382 475 I CB 0.004 37.809 38.000 -0.324 0.000 1.060 475 I HN 0.338 nan 8.210 nan 0.000 0.418 476 K N 0.776 121.087 120.400 -0.149 0.000 2.209 476 K HA -0.103 4.219 4.320 0.004 0.000 0.204 476 K C 2.013 178.551 176.600 -0.103 0.000 1.048 476 K CA 1.394 57.611 56.287 -0.116 0.000 0.940 476 K CB -0.170 32.266 32.500 -0.106 0.000 0.729 476 K HN 0.337 nan 8.250 nan 0.000 0.451 477 A N 0.774 123.542 122.820 -0.087 0.000 2.208 477 A HA 0.085 4.407 4.320 0.004 0.000 0.209 477 A C 0.859 178.384 177.584 -0.098 0.000 1.161 477 A CA 0.051 52.047 52.037 -0.068 0.000 0.782 477 A CB -0.197 18.786 19.000 -0.028 0.000 0.816 477 A HN 0.145 nan 8.150 nan 0.000 0.477 478 M N 0.758 120.260 119.600 -0.162 0.000 2.219 478 M HA 0.110 4.592 4.480 0.004 0.000 0.353 478 M C 1.337 177.503 176.300 -0.223 0.000 1.304 478 M CA 0.605 55.780 55.300 -0.209 0.000 1.115 478 M CB 0.902 33.302 32.600 -0.334 0.000 1.664 478 M HN 0.405 nan 8.290 nan 0.000 0.459 479 T N -2.313 112.183 114.554 -0.097 0.000 2.971 479 T HA 0.269 4.621 4.350 0.004 0.000 0.252 479 T C 1.227 175.887 174.700 -0.066 0.000 1.022 479 T CA 0.331 62.386 62.100 -0.075 0.000 0.980 479 T CB 0.208 69.047 68.868 -0.048 0.000 1.044 479 T HN 0.983 nan 8.240 nan 0.000 0.501 480 G N 3.415 112.224 108.800 0.015 0.000 2.273 480 G HA2 -0.248 3.714 3.960 0.004 0.000 0.280 480 G HA3 -0.248 3.714 3.960 0.004 0.000 0.280 480 G C 0.287 175.213 174.900 0.044 0.000 1.047 480 G CA 0.471 45.542 45.100 -0.048 0.000 0.869 480 G HN 0.768 nan 8.290 nan 0.000 0.502 481 D N -1.184 119.248 120.400 0.054 0.000 2.339 481 D HA 0.359 5.001 4.640 0.004 0.000 0.217 481 D C 1.827 178.179 176.300 0.088 0.000 1.050 481 D CA 0.677 54.712 54.000 0.058 0.000 0.856 481 D CB -0.345 40.471 40.800 0.028 0.000 0.922 481 D HN 1.528 nan 8.370 nan 0.000 0.518 482 G N 0.089 108.965 108.800 0.125 0.000 2.213 482 G HA2 -0.271 3.691 3.960 0.004 0.000 0.226 482 G HA3 -0.271 3.691 3.960 0.004 0.000 0.226 482 G C 0.497 175.463 174.900 0.111 0.000 0.992 482 G CA 0.317 45.493 45.100 0.127 0.000 0.632 482 G HN 0.799 nan 8.290 nan 0.000 0.511 483 S N 0.203 115.954 115.700 0.085 0.000 2.634 483 S HA 0.565 5.037 4.470 0.004 0.000 0.261 483 S C -0.479 174.171 174.600 0.084 0.000 1.271 483 S CA -0.110 58.132 58.200 0.071 0.000 0.985 483 S CB 1.481 64.706 63.200 0.041 0.000 0.968 483 S HN 0.129 nan 8.310 nan 0.000 0.568 484 D N 2.461 122.912 120.400 0.086 0.000 2.317 484 D HA 0.436 5.078 4.640 0.004 0.000 0.234 484 D C -2.343 173.981 176.300 0.041 0.000 1.112 484 D CA -1.312 52.755 54.000 0.113 0.000 0.840 484 D CB 0.790 41.703 40.800 0.188 0.000 1.078 484 D HN 0.357 nan 8.370 nan 0.000 0.486 485 P HA 0.007 nan 4.420 nan 0.000 0.265 485 P C 0.085 177.485 177.300 0.167 0.000 1.187 485 P CA 0.116 63.181 63.100 -0.057 0.000 0.766 485 P CB 0.881 32.394 31.700 -0.311 0.000 0.820 486 E N 1.471 121.717 120.200 0.077 0.000 2.374 486 E HA 0.405 4.757 4.350 0.004 0.000 0.260 486 E C -0.310 176.272 176.600 -0.030 0.000 1.101 486 E CA -0.233 56.145 56.400 -0.037 0.000 0.907 486 E CB 0.322 29.954 29.700 -0.113 0.000 1.014 486 E HN 0.429 nan 8.360 nan 0.000 0.427 487 F N -1.304 118.485 119.950 -0.269 0.000 2.613 487 F HA 0.549 5.078 4.527 0.003 0.000 0.314 487 F C -0.569 175.035 175.800 -0.327 0.000 1.075 487 F CA -1.413 56.262 58.000 -0.542 0.000 0.945 487 F CB 0.999 39.297 39.000 -1.169 0.000 1.310 487 F HN 0.102 nan 8.300 nan 0.000 0.467 488 K N 0.630 120.969 120.400 -0.101 0.000 2.110 488 K HA 0.560 4.882 4.320 0.004 0.000 0.263 488 K C -1.061 175.539 176.600 -0.001 0.000 0.975 488 K CA -0.462 55.762 56.287 -0.105 0.000 0.895 488 K CB 1.464 33.886 32.500 -0.131 0.000 1.060 488 K HN 0.880 nan 8.250 nan 0.000 0.448 489 T N 4.711 119.245 114.554 -0.033 0.000 2.756 489 T HA 0.319 4.671 4.350 0.004 0.000 0.290 489 T C -0.297 174.290 174.700 -0.188 0.000 0.985 489 T CA -0.605 61.468 62.100 -0.045 0.000 0.955 489 T CB 0.257 69.123 68.868 -0.004 0.000 0.930 489 T HN 0.387 nan 8.240 nan 0.000 0.451 490 L N 6.355 127.408 121.223 -0.283 0.000 2.276 490 L HA 0.364 4.707 4.340 0.004 0.000 0.286 490 L C -1.759 174.701 176.870 -0.684 0.000 1.061 490 L CA -2.170 52.350 54.840 -0.533 0.000 0.807 490 L CB 1.069 42.835 42.059 -0.489 0.000 1.177 490 L HN 0.353 nan 8.230 nan 0.000 0.429 491 P HA 0.108 nan 4.420 nan 0.000 0.219 491 P C 0.967 177.732 177.300 -0.892 0.000 1.832 491 P CA -0.334 62.315 63.100 -0.752 0.000 1.014 491 P CB 0.276 31.619 31.700 -0.594 0.000 1.939 492 I N 1.330 121.493 120.570 -0.678 0.000 2.151 492 I HA -0.251 3.921 4.170 0.004 0.000 0.243 492 I C 2.318 178.336 176.117 -0.164 0.000 1.080 492 I CA 1.698 62.763 61.300 -0.392 0.000 1.339 492 I CB -1.915 35.874 38.000 -0.351 0.000 1.039 492 I HN 0.152 nan 8.210 nan 0.000 0.409 493 A N 0.251 122.978 122.820 -0.155 0.000 1.930 493 A HA -0.234 4.088 4.320 0.004 0.000 0.217 493 A C 2.383 179.940 177.584 -0.045 0.000 1.175 493 A CA 1.702 53.698 52.037 -0.068 0.000 0.627 493 A CB -0.673 18.288 19.000 -0.064 0.000 0.815 493 A HN 0.534 nan 8.150 nan 0.000 0.443 494 E N -1.156 118.987 120.200 -0.094 0.000 2.077 494 E HA -0.235 4.118 4.350 0.004 0.000 0.193 494 E C 1.690 178.352 176.600 0.103 0.000 0.989 494 E CA 1.416 57.798 56.400 -0.031 0.000 0.800 494 E CB -0.228 29.422 29.700 -0.085 0.000 0.746 494 E HN 0.743 nan 8.360 nan 0.000 0.452 495 W N 0.326 121.582 121.300 -0.073 0.000 2.350 495 W HA -0.023 4.644 4.660 0.012 0.000 0.289 495 W C 2.310 178.771 176.519 -0.097 0.000 1.215 495 W CA 1.054 58.348 57.345 -0.085 0.000 1.236 495 W CB -0.922 28.483 29.460 -0.092 0.000 1.130 495 W HN 0.227 nan 8.180 nan 0.000 0.541 496 A N -0.345 122.554 122.820 0.133 0.000 2.119 496 A HA 0.324 4.646 4.320 0.004 0.000 0.216 496 A C 1.752 179.340 177.584 0.006 0.000 1.152 496 A CA 1.155 53.212 52.037 0.033 0.000 0.708 496 A CB -0.936 18.076 19.000 0.020 0.000 0.805 496 A HN 0.545 nan 8.150 nan 0.000 0.460 497 G N -0.327 108.487 108.800 0.023 0.000 2.351 497 G HA2 -0.218 3.744 3.960 0.004 0.000 0.297 497 G HA3 -0.218 3.744 3.960 0.004 0.000 0.297 497 G C -0.157 174.739 174.900 -0.006 0.000 1.054 497 G CA 0.405 45.508 45.100 0.005 0.000 1.123 497 G HN 0.509 nan 8.290 nan 0.000 0.512 498 I N 0.742 121.309 120.570 -0.004 0.000 2.312 498 I HA 0.214 4.386 4.170 0.004 0.000 0.290 498 I C 1.704 177.815 176.117 -0.010 0.000 1.008 498 I CA -0.550 60.746 61.300 -0.007 0.000 1.226 498 I CB 1.346 39.344 38.000 -0.003 0.000 1.371 498 I HN 0.168 nan 8.210 nan 0.000 0.468 499 T N 3.614 118.162 114.554 -0.010 0.000 2.737 499 T HA -0.103 4.249 4.350 0.004 0.000 0.265 499 T C 0.870 175.562 174.700 -0.013 0.000 1.038 499 T CA 1.068 63.162 62.100 -0.011 0.000 1.144 499 T CB -0.018 68.844 68.868 -0.010 0.000 0.866 499 T HN 0.554 nan 8.240 nan 0.000 0.434 500 E N 0.063 120.256 120.200 -0.012 0.000 2.319 500 E HA 0.426 4.779 4.350 0.004 0.000 0.268 500 E C 0.745 177.333 176.600 -0.020 0.000 1.050 500 E CA 0.157 56.548 56.400 -0.014 0.000 0.878 500 E CB 0.749 30.444 29.700 -0.010 0.000 1.066 500 E HN 0.408 nan 8.360 nan 0.000 0.406 501 G N 2.495 111.279 108.800 -0.026 0.000 2.641 501 G HA2 -0.300 3.662 3.960 0.004 0.000 0.254 501 G HA3 -0.300 3.662 3.960 0.004 0.000 0.254 501 G C -0.660 174.215 174.900 -0.042 0.000 1.315 501 G CA 0.026 45.104 45.100 -0.037 0.000 0.907 501 G HN 0.532 nan 8.290 nan 0.000 0.572 502 Q N 1.044 120.809 119.800 -0.058 0.000 3.122 502 Q HA 0.413 4.755 4.340 0.004 0.000 0.282 502 Q C -2.145 173.807 176.000 -0.079 0.000 0.947 502 Q CA -1.084 54.681 55.803 -0.062 0.000 0.812 502 Q CB 1.663 30.362 28.738 -0.065 0.000 1.333 502 Q HN 0.682 nan 8.270 nan 0.000 0.430 503 P HA 0.042 nan 4.420 nan 0.000 0.269 503 P C -0.570 176.706 177.300 -0.040 0.000 1.209 503 P CA -0.109 62.959 63.100 -0.054 0.000 0.776 503 P CB 0.999 32.696 31.700 -0.004 0.000 0.876 504 R N 1.101 121.584 120.500 -0.028 0.000 2.346 504 R HA 0.464 4.806 4.340 0.004 0.000 0.311 504 R C -0.442 175.959 176.300 0.168 0.000 0.983 504 R CA -1.058 55.066 56.100 0.040 0.000 0.880 504 R CB 1.335 31.630 30.300 -0.008 0.000 1.100 504 R HN 0.268 nan 8.270 nan 0.000 0.453 505 V N 3.933 123.916 119.914 0.114 0.000 2.498 505 V HA 0.322 4.444 4.120 0.004 0.000 0.279 505 V C -0.120 176.108 176.094 0.224 0.000 1.048 505 V CA -0.312 62.069 62.300 0.135 0.000 0.967 505 V CB 1.531 33.351 31.823 -0.005 0.000 0.988 505 V HN 0.487 nan 8.190 nan 0.000 0.473 506 V N 5.359 125.447 119.914 0.291 0.000 2.851 506 V HA 0.519 4.642 4.120 0.004 0.000 0.307 506 V C -0.526 175.730 176.094 0.270 0.000 1.129 506 V CA -0.339 62.160 62.300 0.332 0.000 0.932 506 V CB 1.747 33.774 31.823 0.339 0.000 1.024 506 V HN 1.061 nan 8.190 nan 0.000 0.426 507 Q N 3.343 123.324 119.800 0.302 0.000 2.449 507 Q HA -0.130 4.213 4.340 0.004 0.000 0.300 507 Q C 0.013 175.910 176.000 -0.172 0.000 1.317 507 Q CA 0.788 56.565 55.803 -0.043 0.000 0.836 507 Q CB -0.887 27.476 28.738 -0.625 0.000 0.935 507 Q HN 1.522 nan 8.270 nan 0.000 0.305 508 G N 3.090 111.783 108.800 -0.178 0.000 2.441 508 G HA2 0.309 4.271 3.960 0.004 0.000 0.243 508 G HA3 0.309 4.271 3.960 0.004 0.000 0.243 508 G C -0.427 174.218 174.900 -0.424 0.000 1.281 508 G CA 0.315 44.959 45.100 -0.759 0.000 0.854 508 G HN 0.565 nan 8.290 nan 0.000 0.560 509 E N 0.837 120.764 120.200 -0.454 0.000 2.291 509 E HA 0.506 4.858 4.350 0.004 0.000 0.276 509 E C -1.312 175.221 176.600 -0.112 0.000 0.896 509 E CA -0.712 55.582 56.400 -0.177 0.000 0.774 509 E CB 0.900 30.485 29.700 -0.191 0.000 1.227 509 E HN 0.245 nan 8.360 nan 0.000 0.413 510 F N 2.832 122.774 119.950 -0.014 0.000 2.370 510 F HA 0.347 4.874 4.527 0.001 0.000 0.324 510 F C 1.278 177.098 175.800 0.033 0.000 1.116 510 F CA -0.379 57.649 58.000 0.046 0.000 1.123 510 F CB 0.639 39.680 39.000 0.067 0.000 1.238 510 F HN 0.541 nan 8.300 nan 0.000 0.536 511 N N 1.249 120.156 118.700 0.346 0.000 2.317 511 N HA 0.026 4.769 4.740 0.004 0.000 0.245 511 N C 0.668 176.236 175.510 0.097 0.000 1.294 511 N CA -0.420 52.770 53.050 0.234 0.000 0.924 511 N CB 0.243 38.943 38.487 0.354 0.000 1.186 511 N HN 0.699 nan 8.380 nan 0.000 0.495 512 K N -0.775 119.648 120.400 0.038 0.000 2.097 512 K HA -0.151 4.171 4.320 0.004 0.000 0.206 512 K C 0.128 176.711 176.600 -0.029 0.000 1.049 512 K CA 1.552 57.845 56.287 0.011 0.000 0.933 512 K CB -0.111 32.338 32.500 -0.084 0.000 0.717 512 K HN 0.466 nan 8.250 nan 0.000 0.442 513 D N -0.371 120.010 120.400 -0.031 0.000 2.363 513 D HA 0.030 4.672 4.640 0.004 0.000 0.220 513 D C 0.806 177.007 176.300 -0.165 0.000 0.994 513 D CA 1.068 55.040 54.000 -0.048 0.000 0.890 513 D CB 0.221 41.021 40.800 0.000 0.000 0.906 513 D HN 0.528 nan 8.370 nan 0.000 0.530 514 G N 0.984 109.575 108.800 -0.348 0.000 2.221 514 G HA2 -0.319 3.643 3.960 0.004 0.000 0.265 514 G HA3 -0.319 3.643 3.960 0.004 0.000 0.265 514 G C 1.066 175.957 174.900 -0.015 0.000 1.041 514 G CA 1.162 45.821 45.100 -0.736 0.000 0.807 514 G HN 0.434 nan 8.290 nan 0.000 0.502 515 T N -3.855 110.788 114.554 0.149 0.000 2.990 515 T HA 0.464 4.816 4.350 0.004 0.000 0.250 515 T C 0.513 175.365 174.700 0.253 0.000 1.041 515 T CA 0.810 63.032 62.100 0.203 0.000 1.010 515 T CB 0.862 69.812 68.868 0.137 0.000 1.003 515 T HN 0.493 nan 8.240 nan 0.000 0.499 516 E N 0.317 120.678 120.200 0.268 0.000 2.314 516 E HA 0.636 4.988 4.350 0.004 0.000 0.272 516 E C -1.964 174.658 176.600 0.037 0.000 0.884 516 E CA -0.964 55.554 56.400 0.198 0.000 0.753 516 E CB 3.337 33.211 29.700 0.289 0.000 1.213 516 E HN 0.072 nan 8.360 nan 0.000 0.432 517 V N 2.965 122.763 119.914 -0.193 0.000 2.588 517 V HA 0.505 4.627 4.120 0.004 0.000 0.304 517 V C -1.711 174.236 176.094 -0.245 0.000 1.042 517 V CA -0.497 61.444 62.300 -0.598 0.000 0.877 517 V CB 0.745 31.715 31.823 -1.421 0.000 0.996 517 V HN 0.586 nan 8.190 nan 0.000 0.425 518 W N 5.659 126.593 121.300 -0.610 0.000 2.496 518 W HA 0.749 5.409 4.660 -0.000 0.000 0.327 518 W C -0.642 175.446 176.519 -0.719 0.000 1.086 518 W CA -1.026 56.029 57.345 -0.484 0.000 1.222 518 W CB 1.173 30.386 29.460 -0.411 0.000 1.304 518 W HN 0.392 nan 8.180 nan 0.000 0.547 519 F N 0.983 120.956 119.950 0.037 0.000 2.551 519 F HA 0.464 4.992 4.527 0.002 0.000 0.316 519 F C 0.432 176.239 175.800 0.011 0.000 1.089 519 F CA -1.030 56.974 58.000 0.006 0.000 0.915 519 F CB 1.720 40.716 39.000 -0.006 0.000 1.186 519 F HN -0.017 nan 8.300 nan 0.000 0.456 520 S N 1.278 117.094 115.700 0.192 0.000 2.554 520 S HA 0.549 5.021 4.470 0.004 0.000 0.278 520 S C -0.559 174.148 174.600 0.179 0.000 1.242 520 S CA -0.692 57.586 58.200 0.130 0.000 1.051 520 S CB 1.420 64.650 63.200 0.051 0.000 0.986 520 S HN 0.326 nan 8.310 nan 0.000 0.502 521 V N 3.981 123.984 119.914 0.149 0.000 2.257 521 V HA 0.203 4.326 4.120 0.004 0.000 0.269 521 V C -0.824 175.398 176.094 0.213 0.000 1.040 521 V CA -0.710 61.679 62.300 0.148 0.000 0.813 521 V CB -0.060 31.811 31.823 0.079 0.000 1.065 521 V HN 0.899 nan 8.190 nan 0.000 0.457 522 W N 6.006 127.322 121.300 0.026 0.000 2.416 522 W HA 0.502 5.164 4.660 0.003 0.000 0.318 522 W C -0.179 176.351 176.519 0.019 0.000 1.150 522 W CA -0.695 56.665 57.345 0.025 0.000 1.392 522 W CB 0.410 29.891 29.460 0.036 0.000 1.311 522 W HN 0.438 nan 8.180 nan 0.000 0.436 523 N N 2.440 121.247 118.700 0.178 0.000 2.592 523 N HA 0.617 5.359 4.740 0.004 0.000 0.292 523 N C 0.125 175.651 175.510 0.027 0.000 1.260 523 N CA -0.324 52.726 53.050 0.001 0.000 0.910 523 N CB 1.443 39.946 38.487 0.026 0.000 1.257 523 N HN 0.463 nan 8.380 nan 0.000 0.569 524 G N -0.014 108.774 108.800 -0.021 0.000 2.664 524 G HA2 0.022 3.984 3.960 0.004 0.000 0.242 524 G HA3 0.022 3.984 3.960 0.004 0.000 0.242 524 G C 0.891 175.840 174.900 0.082 0.000 1.225 524 G CA -0.106 45.008 45.100 0.023 0.000 0.849 524 G HN 0.696 nan 8.290 nan 0.000 0.581 525 K N -0.700 119.761 120.400 0.101 0.000 2.103 525 K HA -0.110 4.212 4.320 0.004 0.000 0.207 525 K C 0.746 177.392 176.600 0.077 0.000 1.048 525 K CA 1.754 58.105 56.287 0.107 0.000 0.930 525 K CB 0.066 32.638 32.500 0.120 0.000 0.716 525 K HN 0.433 nan 8.250 nan 0.000 0.444 526 D N 0.558 120.993 120.400 0.058 0.000 2.388 526 D HA 0.063 4.705 4.640 0.004 0.000 0.221 526 D C -0.156 176.164 176.300 0.033 0.000 1.133 526 D CA 0.264 54.290 54.000 0.043 0.000 0.831 526 D CB 0.591 41.413 40.800 0.035 0.000 0.962 526 D HN 0.354 nan 8.370 nan 0.000 0.502 527 Q N 0.125 119.946 119.800 0.036 0.000 2.418 527 Q HA 0.338 4.680 4.340 0.004 0.000 0.276 527 Q C -0.324 175.697 176.000 0.034 0.000 1.081 527 Q CA -0.804 55.014 55.803 0.026 0.000 0.864 527 Q CB 2.150 30.896 28.738 0.013 0.000 1.384 527 Q HN -0.048 nan 8.270 nan 0.000 0.467 528 E N 0.584 120.798 120.200 0.024 0.000 2.194 528 E HA 0.268 4.620 4.350 0.004 0.000 0.284 528 E C -1.036 175.585 176.600 0.035 0.000 1.035 528 E CA 0.009 56.424 56.400 0.025 0.000 0.836 528 E CB 0.772 30.479 29.700 0.011 0.000 1.070 528 E HN 0.425 nan 8.360 nan 0.000 0.401 529 S N 1.621 117.350 115.700 0.048 0.000 2.798 529 S HA 0.946 5.418 4.470 0.004 0.000 0.312 529 S C -1.060 173.563 174.600 0.039 0.000 1.122 529 S CA -0.446 57.794 58.200 0.067 0.000 0.949 529 S CB 1.852 65.119 63.200 0.111 0.000 1.235 529 S HN 0.714 nan 8.310 nan 0.000 0.552 530 A N 0.378 123.224 122.820 0.042 0.000 2.586 530 A HA 0.694 5.016 4.320 0.004 0.000 0.291 530 A C -2.175 175.413 177.584 0.006 0.000 1.062 530 A CA -0.725 51.314 52.037 0.003 0.000 0.666 530 A CB 0.600 19.588 19.000 -0.020 0.000 1.281 530 A HN 0.603 nan 8.150 nan 0.000 0.421 531 L N 0.550 121.743 121.223 -0.050 0.000 2.334 531 L HA 0.739 5.081 4.340 0.004 0.000 0.276 531 L C -0.862 175.908 176.870 -0.166 0.000 1.014 531 L CA -1.132 53.660 54.840 -0.079 0.000 0.815 531 L CB 1.802 43.790 42.059 -0.118 0.000 1.268 531 L HN 0.421 nan 8.230 nan 0.000 0.428 532 V N 3.353 123.203 119.914 -0.106 0.000 2.448 532 V HA 0.387 4.509 4.120 0.004 0.000 0.295 532 V C -0.140 175.842 176.094 -0.188 0.000 1.025 532 V CA -0.611 61.625 62.300 -0.105 0.000 0.859 532 V CB 2.335 34.210 31.823 0.086 0.000 0.988 532 V HN 0.435 nan 8.190 nan 0.000 0.431 533 V N 5.978 125.658 119.914 -0.389 0.000 2.370 533 V HA 0.464 4.587 4.120 0.004 0.000 0.283 533 V C -0.082 175.903 176.094 -0.182 0.000 1.023 533 V CA -0.548 61.457 62.300 -0.492 0.000 0.857 533 V CB 1.749 33.029 31.823 -0.905 0.000 0.985 533 V HN 0.596 nan 8.190 nan 0.000 0.443 534 V N 3.506 123.406 119.914 -0.023 0.000 2.435 534 V HA 0.335 4.457 4.120 0.004 0.000 0.290 534 V C 0.011 176.149 176.094 0.074 0.000 1.030 534 V CA -0.643 61.713 62.300 0.094 0.000 0.881 534 V CB 1.915 33.905 31.823 0.279 0.000 0.983 534 V HN 0.894 nan 8.190 nan 0.000 0.445 535 D N 3.007 123.450 120.400 0.071 0.000 2.338 535 D HA 0.018 4.661 4.640 0.004 0.000 0.255 535 D C 0.859 177.271 176.300 0.185 0.000 1.237 535 D CA 0.094 54.157 54.000 0.106 0.000 0.883 535 D CB 1.291 42.127 40.800 0.061 0.000 1.087 535 D HN 0.736 nan 8.370 nan 0.000 0.485 536 D N 3.129 123.681 120.400 0.253 0.000 2.178 536 D HA -0.169 4.473 4.640 0.004 0.000 0.201 536 D C 1.397 177.952 176.300 0.424 0.000 0.980 536 D CA 1.086 55.333 54.000 0.411 0.000 0.842 536 D CB 0.452 41.568 40.800 0.526 0.000 0.948 536 D HN 0.159 nan 8.370 nan 0.000 0.472 537 K N -0.449 120.132 120.400 0.303 0.000 2.057 537 K HA -0.056 4.266 4.320 0.004 0.000 0.206 537 K C 2.274 179.036 176.600 0.270 0.000 1.050 537 K CA 1.690 58.146 56.287 0.281 0.000 0.935 537 K CB -0.930 31.678 32.500 0.180 0.000 0.715 537 K HN 0.436 nan 8.250 nan 0.000 0.439 538 T N -1.998 112.666 114.554 0.183 0.000 3.014 538 T HA 0.201 4.554 4.350 0.004 0.000 0.250 538 T C 0.981 175.729 174.700 0.080 0.000 1.060 538 T CA -0.124 62.048 62.100 0.121 0.000 1.040 538 T CB -0.045 68.866 68.868 0.072 0.000 0.971 538 T HN 0.184 nan 8.240 nan 0.000 0.497 539 L N 0.401 121.675 121.223 0.085 0.000 4.089 539 L HA -0.160 4.183 4.340 0.004 0.000 0.408 539 L C -0.240 176.729 176.870 0.164 0.000 1.184 539 L CA 0.381 55.268 54.840 0.078 0.000 0.947 539 L CB -1.994 40.004 42.059 -0.102 0.000 2.066 539 L HN 0.511 nan 8.230 nan 0.000 0.851 540 E N 0.073 120.312 120.200 0.065 0.000 2.222 540 E HA 0.535 4.887 4.350 0.004 0.000 0.267 540 E C -0.240 176.174 176.600 -0.309 0.000 0.963 540 E CA -1.241 55.094 56.400 -0.109 0.000 0.837 540 E CB 2.158 31.788 29.700 -0.116 0.000 1.183 540 E HN 0.104 nan 8.360 nan 0.000 0.403 541 L N 2.313 123.029 121.223 -0.844 0.000 2.499 541 L HA 0.004 4.346 4.340 0.004 0.000 0.273 541 L C 0.742 177.371 176.870 -0.400 0.000 1.195 541 L CA 0.714 55.061 54.840 -0.820 0.000 0.882 541 L CB 0.539 41.831 42.059 -1.277 0.000 1.133 541 L HN 0.454 nan 8.230 nan 0.000 0.483 542 K N 3.001 123.240 120.400 -0.269 0.000 2.240 542 K HA 0.174 4.497 4.320 0.004 0.000 0.202 542 K C -0.481 176.001 176.600 -0.195 0.000 1.053 542 K CA 0.734 56.912 56.287 -0.182 0.000 0.973 542 K CB 0.070 32.497 32.500 -0.121 0.000 0.924 542 K HN 0.829 nan 8.250 nan 0.000 0.477 543 H N -1.609 117.185 119.070 -0.459 0.000 3.094 543 H HA 0.477 5.035 4.556 0.004 0.000 0.346 543 H C -1.982 173.049 175.328 -0.495 0.000 1.238 543 H CA -0.742 54.980 56.048 -0.543 0.000 1.209 543 H CB 1.580 30.749 29.762 -0.987 0.000 1.911 543 H HN -0.164 nan 8.280 nan 0.000 0.540 544 V N 5.682 125.124 119.914 -0.787 0.000 2.409 544 V HA 0.349 4.471 4.120 0.004 0.000 0.291 544 V C 0.057 175.841 176.094 -0.517 0.000 1.020 544 V CA -0.539 61.459 62.300 -0.503 0.000 0.848 544 V CB 1.222 32.848 31.823 -0.329 0.000 0.990 544 V HN 0.578 nan 8.190 nan 0.000 0.430 545 I N 5.657 126.044 120.570 -0.306 0.000 2.297 545 I HA 0.436 4.608 4.170 0.004 0.000 0.291 545 I C 0.107 176.159 176.117 -0.108 0.000 1.033 545 I CA -0.157 61.044 61.300 -0.165 0.000 1.253 545 I CB 0.749 38.651 38.000 -0.163 0.000 1.396 545 I HN 0.505 nan 8.210 nan 0.000 0.476 546 K N 5.261 125.614 120.400 -0.078 0.000 2.422 546 K HA 0.533 4.856 4.320 0.004 0.000 0.251 546 K C -1.353 175.238 176.600 -0.016 0.000 0.933 546 K CA -0.879 55.382 56.287 -0.043 0.000 0.798 546 K CB 2.692 35.162 32.500 -0.051 0.000 1.238 546 K HN 0.466 nan 8.250 nan 0.000 0.428 547 D N 1.154 121.554 120.400 0.000 0.000 2.717 547 D HA 0.048 4.690 4.640 0.004 0.000 0.223 547 D C 0.116 176.427 176.300 0.017 0.000 1.240 547 D CA -0.271 53.736 54.000 0.011 0.000 0.801 547 D CB 1.851 42.662 40.800 0.019 0.000 1.556 547 D HN 0.408 nan 8.370 nan 0.000 0.462 548 E N 1.273 121.484 120.200 0.018 0.000 2.209 548 E HA -0.128 4.224 4.350 0.004 0.000 0.196 548 E C 1.456 178.075 176.600 0.032 0.000 0.993 548 E CA 0.944 57.359 56.400 0.024 0.000 0.819 548 E CB 0.104 29.817 29.700 0.022 0.000 0.745 548 E HN 0.412 nan 8.360 nan 0.000 0.477 549 R N 0.067 120.587 120.500 0.033 0.000 2.276 549 R HA 0.032 4.374 4.340 0.004 0.000 0.203 549 R C 0.916 177.242 176.300 0.043 0.000 1.017 549 R CA -0.064 56.060 56.100 0.039 0.000 1.010 549 R CB -0.081 30.242 30.300 0.039 0.000 0.900 549 R HN -0.037 nan 8.270 nan 0.000 0.469 550 L N 2.013 123.260 121.223 0.041 0.000 2.391 550 L HA 0.123 4.465 4.340 0.004 0.000 0.249 550 L C -0.749 176.154 176.870 0.054 0.000 1.308 550 L CA 0.063 54.929 54.840 0.044 0.000 1.209 550 L CB 0.501 42.582 42.059 0.036 0.000 1.401 550 L HN -0.211 nan 8.230 nan 0.000 0.416 551 V N 2.905 122.853 119.914 0.058 0.000 2.432 551 V HA 0.210 4.332 4.120 0.004 0.000 0.275 551 V C 0.783 176.929 176.094 0.086 0.000 1.043 551 V CA 0.015 62.360 62.300 0.076 0.000 0.925 551 V CB 0.970 32.838 31.823 0.074 0.000 0.985 551 V HN 0.850 nan 8.190 nan 0.000 0.466 552 T N 4.393 119.033 114.554 0.143 0.000 3.433 552 T HA -0.119 4.233 4.350 0.004 0.000 0.412 552 T C -1.721 172.996 174.700 0.029 0.000 0.768 552 T CA -0.078 62.154 62.100 0.220 0.000 2.077 552 T CB -1.700 67.327 68.868 0.265 0.000 1.700 552 T HN 0.576 nan 8.240 nan 0.000 0.666 553 P HA 0.246 nan 4.420 nan 0.000 0.271 553 P C 0.930 178.085 177.300 -0.243 0.000 1.226 553 P CA 0.090 63.149 63.100 -0.069 0.000 0.765 553 P CB 1.555 33.261 31.700 0.010 0.000 0.835 554 T N 0.884 115.236 114.554 -0.338 0.000 2.614 554 T HA 0.387 4.739 4.350 0.004 0.000 0.163 554 T C 0.975 175.476 174.700 -0.332 0.000 0.806 554 T CA 0.069 61.867 62.100 -0.502 0.000 1.020 554 T CB -0.748 67.670 68.868 -0.749 0.000 2.539 554 T HN 0.330 nan 8.240 nan 0.000 0.380 555 G N 1.804 110.422 108.800 -0.305 0.000 2.441 555 G HA2 0.510 4.472 3.960 0.004 0.000 0.243 555 G HA3 0.510 4.472 3.960 0.004 0.000 0.243 555 G C -1.048 173.612 174.900 -0.399 0.000 1.281 555 G CA -0.497 44.387 45.100 -0.360 0.000 0.854 555 G HN 0.672 nan 8.290 nan 0.000 0.560 556 K N 0.660 120.601 120.400 -0.766 0.000 2.443 556 K HA 0.474 4.796 4.320 0.004 0.000 0.252 556 K C -1.616 174.404 176.600 -0.967 0.000 0.933 556 K CA -0.447 55.533 56.287 -0.512 0.000 0.792 556 K CB 2.316 34.713 32.500 -0.172 0.000 1.185 556 K HN 0.354 nan 8.250 nan 0.000 0.425 557 F N 1.516 121.428 119.950 -0.064 0.000 2.539 557 F HA 0.261 4.791 4.527 0.004 0.000 0.328 557 F C 0.281 175.886 175.800 -0.326 0.000 1.148 557 F CA -0.974 56.937 58.000 -0.150 0.000 0.940 557 F CB 1.447 40.397 39.000 -0.082 0.000 1.194 557 F HN 0.462 nan 8.300 nan 0.000 0.438 558 N N 2.425 120.846 118.700 -0.466 0.000 2.497 558 N HA 0.083 4.825 4.740 0.004 0.000 0.268 558 N C 0.950 176.319 175.510 -0.234 0.000 1.171 558 N CA 0.002 52.592 53.050 -0.767 0.000 0.948 558 N CB 1.532 39.458 38.487 -0.935 0.000 1.069 558 N HN 0.475 nan 8.380 nan 0.000 0.460 559 V N 4.552 124.371 119.914 -0.158 0.000 2.255 559 V HA -0.275 3.847 4.120 0.004 0.000 0.247 559 V C 1.801 177.919 176.094 0.039 0.000 1.051 559 V CA 1.737 64.035 62.300 -0.004 0.000 1.018 559 V CB -1.061 30.790 31.823 0.046 0.000 0.641 559 V HN 0.746 nan 8.190 nan 0.000 0.445 560 Y N 1.704 121.979 120.300 -0.041 0.000 2.145 560 Y HA -0.225 4.329 4.550 0.008 0.000 0.286 560 Y C 2.523 178.446 175.900 0.038 0.000 1.145 560 Y CA 2.112 60.217 58.100 0.008 0.000 1.148 560 Y CB -0.269 38.201 38.460 0.017 0.000 0.981 560 Y HN 0.320 nan 8.280 nan 0.000 0.507 561 N N -0.976 117.813 118.700 0.148 0.000 2.381 561 N HA -0.112 4.630 4.740 0.004 0.000 0.182 561 N C 1.607 177.187 175.510 0.116 0.000 1.025 561 N CA 1.659 54.798 53.050 0.147 0.000 0.888 561 N CB -0.500 38.119 38.487 0.220 0.000 0.965 561 N HN 0.391 nan 8.380 nan 0.000 0.438 562 T N 1.751 116.355 114.554 0.083 0.000 2.894 562 T HA -0.003 4.349 4.350 0.004 0.000 0.258 562 T C 2.042 176.765 174.700 0.037 0.000 1.043 562 T CA 0.829 62.992 62.100 0.105 0.000 1.141 562 T CB -0.091 68.836 68.868 0.098 0.000 0.873 562 T HN 0.368 nan 8.240 nan 0.000 0.449 563 M N 2.030 121.606 119.600 -0.041 0.000 2.229 563 M HA -0.015 4.467 4.480 0.004 0.000 0.264 563 M C 2.050 178.267 176.300 -0.139 0.000 1.063 563 M CA 1.861 57.111 55.300 -0.084 0.000 1.114 563 M CB -1.100 31.438 32.600 -0.103 0.000 1.387 563 M HN 0.226 nan 8.290 nan 0.000 0.420 564 T N -3.878 110.550 114.554 -0.210 0.000 3.069 564 T HA 0.146 4.498 4.350 0.004 0.000 0.252 564 T C -0.065 174.607 174.700 -0.047 0.000 1.053 564 T CA 0.032 62.008 62.100 -0.206 0.000 0.964 564 T CB -0.302 68.327 68.868 -0.398 0.000 1.005 564 T HN 0.469 nan 8.240 nan 0.000 0.532 565 D N 1.266 121.711 120.400 0.076 0.000 2.699 565 D HA -0.109 4.533 4.640 0.004 0.000 0.239 565 D C -0.725 175.541 176.300 -0.057 0.000 1.136 565 D CA 0.914 55.013 54.000 0.166 0.000 0.668 565 D CB -1.994 38.940 40.800 0.224 0.000 1.060 565 D HN 0.437 nan 8.370 nan 0.000 0.429 566 T N 1.218 115.793 114.554 0.036 0.000 2.811 566 T HA 0.503 4.856 4.350 0.004 0.000 0.309 566 T C -0.009 174.735 174.700 0.074 0.000 1.005 566 T CA -0.447 61.641 62.100 -0.020 0.000 0.955 566 T CB 0.301 69.204 68.868 0.059 0.000 0.970 566 T HN 0.272 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.368 120.300 0.113 0.000 2.660 567 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 567 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 567 Y CB 0.000 38.578 38.460 0.197 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758