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 3m66_1_A DATA FIRST_RESID 148 DATA SEQUENCE DYVDHSETLQ KLVLLGVDLS KIEKHPEAAN LLLRLDFEKD IKQMLLFLKD DATA SEQUENCE VGIEDNQLGA FLTKNHAIFS EDLENLKTRV AYLHSKNFSK ADVAQMVRKA DATA SEQUENCE PFLLNFSVER LDNRLGFFQK ELELSVKKTR DLVVRLPRLL TGSLEPVKEN DATA SEQUENCE MKVYRLELGF KHNEIQHMIT RIPKMLTANK MKLTETFDFV HNVMSIPHHI DATA SEQUENCE IVKFPQVFNT RLFKVKERHL FLTYLGRAQY DPAKPNYISL DKLVSIPDEI DATA SEQUENCE FCEEIAKASV QDFEKFLKTL 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 148 D HA 0.000 nan 4.640 nan 0.000 0.175 148 D C 0.000 176.370 176.300 0.117 0.000 2.045 148 D CA 0.000 54.043 54.000 0.072 0.000 0.868 148 D CB 0.000 40.821 40.800 0.035 0.000 0.688 149 Y N 2.699 123.022 120.300 0.039 0.000 2.181 149 Y HA -0.097 5.197 4.550 1.240 0.000 0.288 149 Y C 2.064 178.012 175.900 0.080 0.000 1.146 149 Y CA 2.204 60.345 58.100 0.068 0.000 1.164 149 Y CB -0.035 38.451 38.460 0.044 0.000 0.982 149 Y HN -0.048 nan 8.280 nan 0.000 0.515 150 V N 0.356 120.351 119.914 0.135 0.000 2.358 150 V HA -0.268 4.597 4.120 1.240 0.000 0.246 150 V C 1.739 177.812 176.094 -0.035 0.000 1.047 150 V CA 2.225 64.549 62.300 0.039 0.000 1.035 150 V CB -0.578 31.303 31.823 0.096 0.000 0.658 150 V HN 0.364 nan 8.190 nan 0.000 0.452 151 D N -1.312 119.094 120.400 0.009 0.000 2.277 151 D HA -0.101 5.283 4.640 1.240 0.000 0.208 151 D C 1.959 178.268 176.300 0.015 0.000 0.962 151 D CA 0.871 54.876 54.000 0.009 0.000 0.865 151 D CB -0.196 40.623 40.800 0.031 0.000 0.939 151 D HN 0.570 nan 8.370 nan 0.000 0.510 152 H N -0.475 118.522 119.070 -0.122 0.000 2.551 152 H HA 0.184 5.484 4.556 1.240 0.000 0.266 152 H C 1.876 177.087 175.328 -0.194 0.000 0.964 152 H CA 0.652 56.619 56.048 -0.134 0.000 1.180 152 H CB 0.211 29.896 29.762 -0.128 0.000 1.408 152 H HN -0.149 nan 8.280 nan 0.000 0.563 153 S N -0.045 115.476 115.700 -0.299 0.000 2.383 153 S HA -0.182 5.032 4.470 1.240 0.000 0.229 153 S C 1.847 176.282 174.600 -0.275 0.000 1.030 153 S CA 1.732 59.720 58.200 -0.354 0.000 1.002 153 S CB -0.050 62.973 63.200 -0.295 0.000 0.829 153 S HN 0.658 nan 8.310 nan 0.000 0.467 154 E N -0.288 119.783 120.200 -0.216 0.000 2.106 154 E HA -0.072 5.023 4.350 1.240 0.000 0.192 154 E C 2.140 178.599 176.600 -0.236 0.000 0.984 154 E CA 1.517 57.803 56.400 -0.189 0.000 0.806 154 E CB -0.210 29.408 29.700 -0.137 0.000 0.750 154 E HN 0.461 nan 8.360 nan 0.000 0.458 155 T N 1.378 115.769 114.554 -0.271 0.000 2.777 155 T HA -0.128 4.967 4.350 1.240 0.000 0.266 155 T C 1.790 176.321 174.700 -0.282 0.000 1.040 155 T CA 0.750 62.708 62.100 -0.237 0.000 1.141 155 T CB -0.166 68.563 68.868 -0.230 0.000 0.868 155 T HN 0.041 nan 8.240 nan 0.000 0.444 156 L N 1.265 122.213 121.223 -0.458 0.000 2.056 156 L HA -0.064 5.021 4.340 1.240 0.000 0.207 156 L C 2.409 179.191 176.870 -0.147 0.000 1.078 156 L CA 1.740 56.411 54.840 -0.282 0.000 0.749 156 L CB -0.727 41.166 42.059 -0.276 0.000 0.901 156 L HN 0.238 nan 8.230 nan 0.000 0.433 157 Q N -0.482 119.217 119.800 -0.168 0.000 2.096 157 Q HA -0.261 4.823 4.340 1.240 0.000 0.204 157 Q C 2.226 178.152 176.000 -0.123 0.000 0.982 157 Q CA 2.100 57.830 55.803 -0.121 0.000 0.850 157 Q CB -0.217 28.446 28.738 -0.124 0.000 0.901 157 Q HN 0.498 nan 8.270 nan 0.000 0.422 158 K N 0.477 120.762 120.400 -0.192 0.000 2.057 158 K HA -0.132 4.932 4.320 1.240 0.000 0.207 158 K C 2.036 178.592 176.600 -0.074 0.000 1.049 158 K CA 1.125 57.261 56.287 -0.250 0.000 0.931 158 K CB -0.121 31.990 32.500 -0.648 0.000 0.714 158 K HN 0.149 nan 8.250 nan 0.000 0.440 159 L N 0.364 121.598 121.223 0.020 0.000 2.083 159 L HA -0.181 4.903 4.340 1.240 0.000 0.209 159 L C 2.288 179.198 176.870 0.067 0.000 1.083 159 L CA 0.796 55.701 54.840 0.108 0.000 0.752 159 L CB -0.454 41.675 42.059 0.117 0.000 0.899 159 L HN -0.000 nan 8.230 nan 0.000 0.433 160 V N 0.142 120.070 119.914 0.024 0.000 2.343 160 V HA -0.279 4.585 4.120 1.240 0.000 0.247 160 V C 2.401 178.506 176.094 0.018 0.000 1.051 160 V CA 1.578 63.892 62.300 0.024 0.000 1.036 160 V CB -0.389 31.438 31.823 0.007 0.000 0.654 160 V HN 0.358 nan 8.190 nan 0.000 0.451 161 L N -0.740 120.480 121.223 -0.005 0.000 2.187 161 L HA -0.180 4.905 4.340 1.240 0.000 0.213 161 L C 2.233 179.112 176.870 0.016 0.000 1.100 161 L CA 1.335 56.171 54.840 -0.007 0.000 0.765 161 L CB -0.423 41.613 42.059 -0.039 0.000 0.904 161 L HN 0.334 nan 8.230 nan 0.000 0.437 162 L N -0.544 120.703 121.223 0.040 0.000 2.478 162 L HA 0.030 5.114 4.340 1.240 0.000 0.223 162 L C 1.418 178.329 176.870 0.069 0.000 1.140 162 L CA 0.684 55.565 54.840 0.068 0.000 0.842 162 L CB -0.293 41.838 42.059 0.119 0.000 0.953 162 L HN 0.518 nan 8.230 nan 0.000 0.452 163 G N -0.209 108.628 108.800 0.061 0.000 2.131 163 G HA2 -0.223 4.482 3.960 1.240 0.000 0.223 163 G HA3 -0.223 4.482 3.960 1.240 0.000 0.223 163 G C 0.142 175.087 174.900 0.075 0.000 0.990 163 G CA -0.069 45.067 45.100 0.060 0.000 0.671 163 G HN 0.062 nan 8.290 nan 0.000 0.521 164 V N 1.140 121.108 119.914 0.090 0.000 2.572 164 V HA 0.366 5.231 4.120 1.240 0.000 0.291 164 V C 0.487 176.633 176.094 0.088 0.000 1.039 164 V CA -0.007 62.355 62.300 0.105 0.000 1.055 164 V CB 1.694 33.598 31.823 0.135 0.000 0.969 164 V HN 0.345 nan 8.190 nan 0.000 0.482 165 D N 4.205 124.657 120.400 0.087 0.000 2.456 165 D HA 0.249 5.633 4.640 1.240 0.000 0.219 165 D C 0.830 177.184 176.300 0.090 0.000 1.126 165 D CA -0.147 53.900 54.000 0.078 0.000 0.890 165 D CB 1.047 41.889 40.800 0.070 0.000 1.025 165 D HN 0.442 nan 8.370 nan 0.000 0.511 166 L N 2.454 123.729 121.223 0.087 0.000 2.275 166 L HA -0.142 4.943 4.340 1.240 0.000 0.215 166 L C 2.481 179.402 176.870 0.086 0.000 1.119 166 L CA 0.950 55.848 54.840 0.097 0.000 0.790 166 L CB -0.332 41.783 42.059 0.094 0.000 0.919 166 L HN 0.367 nan 8.230 nan 0.000 0.443 167 S N -0.497 115.244 115.700 0.069 0.000 2.419 167 S HA -0.146 5.068 4.470 1.240 0.000 0.233 167 S C 1.989 176.621 174.600 0.053 0.000 1.016 167 S CA 0.640 58.872 58.200 0.053 0.000 0.974 167 S CB -0.126 63.098 63.200 0.041 0.000 0.786 167 S HN 0.319 nan 8.310 nan 0.000 0.492 168 K N 1.015 121.461 120.400 0.076 0.000 2.062 168 K HA 0.147 5.211 4.320 1.240 0.000 0.205 168 K C 2.077 178.765 176.600 0.148 0.000 1.051 168 K CA 0.748 57.093 56.287 0.097 0.000 0.941 168 K CB -0.547 32.022 32.500 0.114 0.000 0.719 168 K HN 0.383 nan 8.250 nan 0.000 0.440 169 I N 1.861 122.530 120.570 0.165 0.000 2.361 169 I HA -0.180 4.735 4.170 1.240 0.000 0.251 169 I C 1.822 178.035 176.117 0.160 0.000 1.133 169 I CA 1.255 62.685 61.300 0.217 0.000 1.413 169 I CB -1.020 37.095 38.000 0.192 0.000 1.073 169 I HN 0.226 nan 8.210 nan 0.000 0.424 170 E N 0.774 121.028 120.200 0.090 0.000 2.333 170 E HA -0.183 4.911 4.350 1.240 0.000 0.198 170 E C 1.796 178.376 176.600 -0.033 0.000 1.007 170 E CA 0.614 57.038 56.400 0.039 0.000 0.845 170 E CB -0.018 29.702 29.700 0.034 0.000 0.766 170 E HN 0.461 nan 8.360 nan 0.000 0.507 171 K N 0.016 120.351 120.400 -0.107 0.000 2.515 171 K HA -0.052 5.012 4.320 1.240 0.000 0.196 171 K C -0.097 176.193 176.600 -0.517 0.000 1.038 171 K CA 0.620 56.723 56.287 -0.307 0.000 0.967 171 K CB 0.005 32.267 32.500 -0.398 0.000 0.780 171 K HN 0.240 nan 8.250 nan 0.000 0.483 172 H N -0.123 118.884 119.070 -0.105 0.000 2.697 172 H HA 0.125 5.425 4.556 1.240 0.000 0.270 172 H C -2.012 173.294 175.328 -0.037 0.000 1.188 172 H CA -1.994 53.974 56.048 -0.134 0.000 1.322 172 H CB 1.290 30.855 29.762 -0.329 0.000 1.405 172 H HN -0.064 nan 8.280 nan 0.000 0.502 173 P HA -0.168 nan 4.420 nan 0.000 0.216 173 P C 1.388 178.721 177.300 0.056 0.000 1.153 173 P CA 1.035 64.154 63.100 0.031 0.000 0.848 173 P CB 0.634 32.337 31.700 0.006 0.000 0.787 174 E N -0.265 119.976 120.200 0.070 0.000 2.072 174 E HA -0.108 4.987 4.350 1.240 0.000 0.191 174 E C 2.095 178.751 176.600 0.094 0.000 0.985 174 E CA 1.381 57.823 56.400 0.069 0.000 0.801 174 E CB -0.914 28.825 29.700 0.065 0.000 0.750 174 E HN 0.142 nan 8.360 nan 0.000 0.452 175 A N 1.553 124.460 122.820 0.145 0.000 1.902 175 A HA -0.098 4.967 4.320 1.240 0.000 0.217 175 A C 2.425 180.096 177.584 0.145 0.000 1.181 175 A CA 2.071 54.215 52.037 0.179 0.000 0.623 175 A CB -0.558 18.612 19.000 0.284 0.000 0.818 175 A HN 0.265 nan 8.150 nan 0.000 0.443 176 A N 0.060 122.956 122.820 0.128 0.000 1.902 176 A HA -0.187 4.877 4.320 1.240 0.000 0.217 176 A C 1.990 179.605 177.584 0.053 0.000 1.181 176 A CA 1.609 53.703 52.037 0.095 0.000 0.623 176 A CB -0.606 18.442 19.000 0.081 0.000 0.818 176 A HN 0.592 nan 8.150 nan 0.000 0.443 177 N N -0.434 118.291 118.700 0.041 0.000 2.270 177 N HA -0.109 5.375 4.740 1.240 0.000 0.181 177 N C 1.686 177.191 175.510 -0.008 0.000 1.016 177 N CA 1.362 54.417 53.050 0.009 0.000 0.870 177 N CB -0.255 38.239 38.487 0.011 0.000 0.979 177 N HN 0.434 nan 8.380 nan 0.000 0.431 178 L N 1.315 122.548 121.223 0.017 0.000 1.994 178 L HA -0.095 4.989 4.340 1.240 0.000 0.208 178 L C 2.159 179.005 176.870 -0.040 0.000 1.071 178 L CA 1.308 56.149 54.840 0.002 0.000 0.745 178 L CB -0.889 41.196 42.059 0.043 0.000 0.892 178 L HN 0.037 nan 8.230 nan 0.000 0.431 179 L N -0.706 120.504 121.223 -0.022 0.000 2.079 179 L HA -0.205 4.879 4.340 1.240 0.000 0.210 179 L C 2.337 179.166 176.870 -0.069 0.000 1.081 179 L CA 1.730 56.531 54.840 -0.065 0.000 0.752 179 L CB -0.635 41.424 42.059 0.001 0.000 0.896 179 L HN 0.323 nan 8.230 nan 0.000 0.433 180 L N -0.938 120.212 121.223 -0.121 0.000 2.187 180 L HA -0.202 4.883 4.340 1.240 0.000 0.213 180 L C 2.043 178.525 176.870 -0.647 0.000 1.100 180 L CA 1.182 55.796 54.840 -0.376 0.000 0.765 180 L CB -0.263 41.691 42.059 -0.175 0.000 0.904 180 L HN 0.301 nan 8.230 nan 0.000 0.437 181 R N -1.064 119.259 120.500 -0.296 0.000 2.432 181 R HA 0.270 5.354 4.340 1.240 0.000 0.260 181 R C -0.154 176.079 176.300 -0.111 0.000 0.935 181 R CA -0.194 55.785 56.100 -0.201 0.000 1.080 181 R CB 0.399 30.633 30.300 -0.109 0.000 1.155 181 R HN 0.211 nan 8.270 nan 0.000 0.531 182 L N 0.848 122.021 121.223 -0.084 0.000 2.325 182 L HA 0.293 5.377 4.340 1.240 0.000 0.279 182 L C -0.263 176.654 176.870 0.078 0.000 1.054 182 L CA -0.781 54.038 54.840 -0.036 0.000 0.804 182 L CB 1.228 43.201 42.059 -0.144 0.000 1.200 182 L HN -0.064 nan 8.230 nan 0.000 0.436 183 D N 0.375 120.802 120.400 0.044 0.000 2.175 183 D HA 0.128 5.512 4.640 1.240 0.000 0.248 183 D C 0.510 176.848 176.300 0.064 0.000 1.047 183 D CA -0.318 53.733 54.000 0.084 0.000 0.883 183 D CB 1.240 42.077 40.800 0.061 0.000 1.180 183 D HN 0.336 nan 8.370 nan 0.000 0.438 184 F N 2.391 122.320 119.950 -0.036 0.000 2.102 184 F HA -0.088 5.183 4.527 1.240 0.000 0.298 184 F C 2.028 177.821 175.800 -0.012 0.000 1.105 184 F CA 1.559 59.536 58.000 -0.039 0.000 1.239 184 F CB 0.182 39.151 39.000 -0.051 0.000 0.991 184 F HN 0.498 nan 8.300 nan 0.000 0.474 185 E N 0.450 120.781 120.200 0.218 0.000 2.046 185 E HA -0.194 4.900 4.350 1.240 0.000 0.190 185 E C 2.150 178.768 176.600 0.031 0.000 0.982 185 E CA 1.423 57.906 56.400 0.138 0.000 0.800 185 E CB -0.251 29.527 29.700 0.130 0.000 0.756 185 E HN 0.351 nan 8.360 nan 0.000 0.449 186 K N -0.551 119.863 120.400 0.024 0.000 2.155 186 K HA -0.092 4.972 4.320 1.240 0.000 0.203 186 K C 0.675 177.264 176.600 -0.020 0.000 1.052 186 K CA 1.621 57.910 56.287 0.004 0.000 0.948 186 K CB 0.242 32.749 32.500 0.012 0.000 0.728 186 K HN 0.100 nan 8.250 nan 0.000 0.448 187 D N -0.788 119.582 120.400 -0.050 0.000 2.531 187 D HA 0.085 5.469 4.640 1.240 0.000 0.263 187 D C 1.772 178.022 176.300 -0.082 0.000 1.057 187 D CA 0.352 54.318 54.000 -0.056 0.000 0.909 187 D CB 0.382 41.142 40.800 -0.067 0.000 1.236 187 D HN 0.157 nan 8.370 nan 0.000 0.494 188 I N 1.075 121.519 120.570 -0.210 0.000 2.628 188 I HA -0.048 4.866 4.170 1.240 0.000 0.255 188 I C 2.413 178.370 176.117 -0.267 0.000 1.119 188 I CA 0.415 61.553 61.300 -0.271 0.000 1.448 188 I CB 0.270 37.916 38.000 -0.590 0.000 1.133 188 I HN -0.174 nan 8.210 nan 0.000 0.438 189 K N 1.420 121.570 120.400 -0.416 0.000 2.063 189 K HA -0.266 4.798 4.320 1.240 0.000 0.208 189 K C 2.176 178.730 176.600 -0.077 0.000 1.048 189 K CA 1.919 58.036 56.287 -0.284 0.000 0.928 189 K CB -0.086 32.328 32.500 -0.143 0.000 0.713 189 K HN 0.443 nan 8.250 nan 0.000 0.442 190 Q N -0.070 119.710 119.800 -0.034 0.000 2.167 190 Q HA -0.215 4.870 4.340 1.240 0.000 0.202 190 Q C 2.066 178.099 176.000 0.055 0.000 0.970 190 Q CA 1.404 57.217 55.803 0.017 0.000 0.855 190 Q CB -0.360 28.384 28.738 0.011 0.000 0.911 190 Q HN 0.263 nan 8.270 nan 0.000 0.438 191 M N 1.484 121.124 119.600 0.067 0.000 2.132 191 M HA -0.030 5.194 4.480 1.240 0.000 0.263 191 M C 1.880 178.237 176.300 0.096 0.000 1.065 191 M CA 1.533 56.892 55.300 0.098 0.000 1.122 191 M CB -0.208 32.469 32.600 0.128 0.000 1.365 191 M HN 0.266 nan 8.290 nan 0.000 0.411 192 L N -0.941 120.313 121.223 0.052 0.000 2.131 192 L HA -0.194 4.890 4.340 1.240 0.000 0.210 192 L C 2.325 179.197 176.870 0.004 0.000 1.092 192 L CA 1.019 55.868 54.840 0.016 0.000 0.759 192 L CB -0.961 41.109 42.059 0.017 0.000 0.903 192 L HN 0.351 nan 8.230 nan 0.000 0.435 193 L N -1.114 120.128 121.223 0.033 0.000 2.093 193 L HA -0.211 4.874 4.340 1.240 0.000 0.208 193 L C 2.588 179.479 176.870 0.036 0.000 1.085 193 L CA 1.041 55.899 54.840 0.030 0.000 0.755 193 L CB -0.487 41.599 42.059 0.045 0.000 0.904 193 L HN 0.168 nan 8.230 nan 0.000 0.435 194 F N 0.864 120.778 119.950 -0.060 0.000 2.102 194 F HA -0.227 5.044 4.527 1.241 0.000 0.298 194 F C 2.134 177.868 175.800 -0.109 0.000 1.105 194 F CA 1.558 59.516 58.000 -0.069 0.000 1.239 194 F CB -0.278 38.683 39.000 -0.065 0.000 0.991 194 F HN -0.126 nan 8.300 nan 0.000 0.474 195 L N 0.303 121.350 121.223 -0.293 0.000 2.083 195 L HA -0.233 4.851 4.340 1.240 0.000 0.209 195 L C 2.609 179.233 176.870 -0.410 0.000 1.083 195 L CA 1.837 56.378 54.840 -0.498 0.000 0.752 195 L CB -0.804 40.993 42.059 -0.436 0.000 0.899 195 L HN 0.146 nan 8.230 nan 0.000 0.433 196 K N 0.148 120.400 120.400 -0.247 0.000 2.057 196 K HA -0.249 4.815 4.320 1.240 0.000 0.207 196 K C 1.819 178.303 176.600 -0.193 0.000 1.049 196 K CA 1.865 58.044 56.287 -0.180 0.000 0.931 196 K CB -0.055 32.389 32.500 -0.094 0.000 0.714 196 K HN 0.126 nan 8.250 nan 0.000 0.440 197 D N -0.021 120.251 120.400 -0.214 0.000 2.144 197 D HA -0.131 5.253 4.640 1.240 0.000 0.199 197 D C 1.659 177.817 176.300 -0.238 0.000 0.984 197 D CA 1.353 55.244 54.000 -0.182 0.000 0.834 197 D CB 0.191 40.915 40.800 -0.127 0.000 0.955 197 D HN 0.178 nan 8.370 nan 0.000 0.465 198 V N -3.570 116.095 119.914 -0.415 0.000 3.573 198 V HA 0.422 5.286 4.120 1.240 0.000 0.270 198 V C 1.391 177.339 176.094 -0.244 0.000 1.221 198 V CA 0.856 62.944 62.300 -0.352 0.000 1.163 198 V CB 0.011 31.513 31.823 -0.535 0.000 0.847 198 V HN 0.266 nan 8.190 nan 0.000 0.468 199 G N 0.403 109.064 108.800 -0.232 0.000 2.164 199 G HA2 -0.119 4.586 3.960 1.240 0.000 0.154 199 G HA3 -0.119 4.586 3.960 1.240 0.000 0.154 199 G C -0.317 174.483 174.900 -0.166 0.000 1.014 199 G CA -0.127 44.878 45.100 -0.159 0.000 0.683 199 G HN 0.355 nan 8.290 nan 0.000 0.500 200 I N 2.508 122.936 120.570 -0.236 0.000 2.363 200 I HA 0.263 5.178 4.170 1.240 0.000 0.292 200 I C 0.891 176.920 176.117 -0.146 0.000 1.075 200 I CA -0.502 60.665 61.300 -0.222 0.000 1.333 200 I CB 0.059 37.826 38.000 -0.388 0.000 1.415 200 I HN 0.250 nan 8.210 nan 0.000 0.502 201 E N 4.740 124.887 120.200 -0.088 0.000 2.392 201 E HA 0.026 5.120 4.350 1.240 0.000 0.256 201 E C 0.277 176.856 176.600 -0.035 0.000 1.145 201 E CA -0.580 55.788 56.400 -0.055 0.000 0.929 201 E CB 0.978 30.657 29.700 -0.034 0.000 0.998 201 E HN 0.405 nan 8.360 nan 0.000 0.442 202 D N 1.275 121.665 120.400 -0.017 0.000 2.149 202 D HA -0.172 5.213 4.640 1.240 0.000 0.198 202 D C 1.340 177.650 176.300 0.016 0.000 0.990 202 D CA 1.269 55.272 54.000 0.005 0.000 0.839 202 D CB -0.299 40.509 40.800 0.014 0.000 0.948 202 D HN 0.456 nan 8.370 nan 0.000 0.460 203 N N 0.303 119.010 118.700 0.011 0.000 2.521 203 N HA -0.104 5.380 4.740 1.240 0.000 0.188 203 N C 0.923 176.449 175.510 0.026 0.000 1.146 203 N CA 0.429 53.491 53.050 0.020 0.000 0.893 203 N CB -0.217 38.279 38.487 0.015 0.000 0.975 203 N HN 0.260 nan 8.380 nan 0.000 0.451 204 Q N -0.497 119.315 119.800 0.021 0.000 2.280 204 Q HA 0.324 5.408 4.340 1.240 0.000 0.228 204 Q C 1.548 177.587 176.000 0.065 0.000 0.857 204 Q CA -0.175 55.648 55.803 0.035 0.000 0.939 204 Q CB 0.433 29.177 28.738 0.009 0.000 1.114 204 Q HN 0.284 nan 8.270 nan 0.000 0.514 205 L N 0.057 121.310 121.223 0.050 0.000 2.083 205 L HA -0.103 4.981 4.340 1.240 0.000 0.209 205 L C 2.275 179.237 176.870 0.153 0.000 1.083 205 L CA 1.390 56.282 54.840 0.086 0.000 0.752 205 L CB -0.596 41.506 42.059 0.072 0.000 0.899 205 L HN 0.344 nan 8.230 nan 0.000 0.433 206 G N -0.366 108.505 108.800 0.118 0.000 2.421 206 G HA2 -0.268 4.436 3.960 1.240 0.000 0.216 206 G HA3 -0.268 4.436 3.960 1.240 0.000 0.216 206 G C 1.761 176.728 174.900 0.111 0.000 1.171 206 G CA 0.832 46.001 45.100 0.116 0.000 0.775 206 G HN 0.467 nan 8.290 nan 0.000 0.543 207 A N 0.216 123.097 122.820 0.101 0.000 1.930 207 A HA 0.096 5.160 4.320 1.240 0.000 0.217 207 A C 2.175 179.802 177.584 0.073 0.000 1.175 207 A CA 1.520 53.605 52.037 0.080 0.000 0.627 207 A CB -0.534 18.508 19.000 0.070 0.000 0.815 207 A HN 0.407 nan 8.150 nan 0.000 0.443 208 F N 0.634 120.566 119.950 -0.030 0.000 2.102 208 F HA -0.152 5.119 4.527 1.240 0.000 0.298 208 F C 1.873 177.612 175.800 -0.102 0.000 1.105 208 F CA 1.909 59.862 58.000 -0.078 0.000 1.239 208 F CB -0.187 38.761 39.000 -0.087 0.000 0.991 208 F HN 0.135 nan 8.300 nan 0.000 0.474 209 L N -0.665 120.653 121.223 0.158 0.000 2.201 209 L HA -0.171 4.913 4.340 1.240 0.000 0.212 209 L C 2.225 179.100 176.870 0.008 0.000 1.105 209 L CA 1.408 56.294 54.840 0.077 0.000 0.775 209 L CB -1.014 41.182 42.059 0.229 0.000 0.913 209 L HN 0.154 nan 8.230 nan 0.000 0.440 210 T N -0.769 113.799 114.554 0.023 0.000 2.857 210 T HA -0.162 4.932 4.350 1.240 0.000 0.266 210 T C 1.916 176.619 174.700 0.006 0.000 1.048 210 T CA 1.220 63.347 62.100 0.045 0.000 1.139 210 T CB 0.018 68.923 68.868 0.061 0.000 0.874 210 T HN 0.081 nan 8.240 nan 0.000 0.455 211 K N 2.050 122.383 120.400 -0.111 0.000 2.007 211 K HA 0.031 5.095 4.320 1.240 0.000 0.206 211 K C 1.035 177.423 176.600 -0.354 0.000 1.047 211 K CA 0.929 57.129 56.287 -0.145 0.000 0.937 211 K CB -0.286 32.074 32.500 -0.234 0.000 0.718 211 K HN 0.067 nan 8.250 nan 0.000 0.438 212 N N 1.463 119.698 118.700 -0.775 0.000 3.034 212 N HA -0.039 5.445 4.740 1.240 0.000 0.265 212 N C 0.267 175.401 175.510 -0.626 0.000 1.166 212 N CA -0.051 52.294 53.050 -1.175 0.000 1.081 212 N CB -0.259 37.332 38.487 -1.493 0.000 1.378 212 N HN 0.399 nan 8.380 nan 0.000 0.520 213 H N 0.483 119.403 119.070 -0.250 0.000 2.545 213 H HA 0.008 5.308 4.556 1.240 0.000 0.282 213 H C 0.745 176.048 175.328 -0.042 0.000 1.020 213 H CA 0.918 56.910 56.048 -0.093 0.000 1.243 213 H CB 0.136 29.813 29.762 -0.142 0.000 1.377 213 H HN 0.380 nan 8.280 nan 0.000 0.581 214 A N 1.050 123.530 122.820 -0.566 0.000 2.275 214 A HA 0.164 5.229 4.320 1.240 0.000 0.212 214 A C 2.160 179.635 177.584 -0.182 0.000 1.201 214 A CA -0.071 51.813 52.037 -0.255 0.000 0.843 214 A CB -0.375 18.481 19.000 -0.241 0.000 0.873 214 A HN 0.306 nan 8.150 nan 0.000 0.492 215 I N -1.035 119.353 120.570 -0.302 0.000 2.286 215 I HA -0.161 4.753 4.170 1.240 0.000 0.248 215 I C 1.518 177.432 176.117 -0.339 0.000 1.115 215 I CA 1.452 62.546 61.300 -0.343 0.000 1.392 215 I CB -0.406 37.349 38.000 -0.409 0.000 1.065 215 I HN 0.337 nan 8.210 nan 0.000 0.418 216 F N -0.116 119.829 119.950 -0.008 0.000 2.699 216 F HA 0.014 5.285 4.527 1.240 0.000 0.298 216 F C 2.385 178.177 175.800 -0.014 0.000 1.154 216 F CA 0.694 58.691 58.000 -0.006 0.000 1.457 216 F CB -0.811 38.192 39.000 0.006 0.000 1.106 216 F HN -0.021 nan 8.300 nan 0.000 0.585 217 S N -1.508 114.249 115.700 0.095 0.000 2.575 217 S HA 0.055 5.270 4.470 1.240 0.000 0.215 217 S C 0.592 175.193 174.600 0.002 0.000 0.966 217 S CA -0.012 58.221 58.200 0.054 0.000 0.911 217 S CB -0.023 63.206 63.200 0.047 0.000 0.780 217 S HN 0.119 nan 8.310 nan 0.000 0.514 218 E N 2.251 122.432 120.200 -0.032 0.000 2.266 218 E HA 0.202 5.296 4.350 1.240 0.000 0.277 218 E C -0.663 175.898 176.600 -0.064 0.000 1.018 218 E CA -0.423 55.944 56.400 -0.055 0.000 0.840 218 E CB 0.900 30.555 29.700 -0.076 0.000 1.082 218 E HN 0.107 nan 8.360 nan 0.000 0.395 219 D N 1.795 122.154 120.400 -0.068 0.000 2.383 219 D HA -0.048 5.336 4.640 1.240 0.000 0.252 219 D C 0.951 177.167 176.300 -0.140 0.000 1.166 219 D CA -0.322 53.631 54.000 -0.079 0.000 0.879 219 D CB 0.711 41.474 40.800 -0.062 0.000 1.164 219 D HN 0.196 nan 8.370 nan 0.000 0.462 220 L N 3.912 125.035 121.223 -0.168 0.000 2.079 220 L HA -0.136 4.948 4.340 1.240 0.000 0.210 220 L C 1.814 178.505 176.870 -0.298 0.000 1.081 220 L CA 1.754 56.412 54.840 -0.303 0.000 0.752 220 L CB -0.492 41.418 42.059 -0.249 0.000 0.896 220 L HN 0.502 nan 8.230 nan 0.000 0.433 221 E N -0.268 119.832 120.200 -0.167 0.000 2.110 221 E HA -0.179 4.915 4.350 1.240 0.000 0.193 221 E C 1.974 178.510 176.600 -0.106 0.000 0.988 221 E CA 1.040 57.369 56.400 -0.118 0.000 0.804 221 E CB -0.463 29.197 29.700 -0.067 0.000 0.745 221 E HN 0.570 nan 8.360 nan 0.000 0.458 222 N N 0.598 119.236 118.700 -0.103 0.000 2.216 222 N HA -0.055 5.429 4.740 1.240 0.000 0.183 222 N C 2.087 177.552 175.510 -0.075 0.000 1.017 222 N CA 0.500 53.509 53.050 -0.069 0.000 0.861 222 N CB -0.287 38.167 38.487 -0.056 0.000 0.986 222 N HN 0.174 nan 8.380 nan 0.000 0.428 223 L N 1.108 122.230 121.223 -0.167 0.000 2.046 223 L HA -0.150 4.934 4.340 1.240 0.000 0.208 223 L C 2.167 178.989 176.870 -0.080 0.000 1.077 223 L CA 1.251 55.987 54.840 -0.173 0.000 0.747 223 L CB -0.349 41.429 42.059 -0.467 0.000 0.896 223 L HN 0.128 nan 8.230 nan 0.000 0.432 224 K N -0.458 119.821 120.400 -0.201 0.000 2.057 224 K HA -0.138 4.926 4.320 1.240 0.000 0.207 224 K C 2.094 178.753 176.600 0.097 0.000 1.049 224 K CA 1.862 58.172 56.287 0.038 0.000 0.931 224 K CB -0.404 32.092 32.500 -0.007 0.000 0.714 224 K HN 0.274 nan 8.250 nan 0.000 0.440 225 T N 1.116 115.699 114.554 0.049 0.000 2.759 225 T HA -0.137 4.957 4.350 1.240 0.000 0.269 225 T C 1.840 176.618 174.700 0.129 0.000 1.042 225 T CA 1.338 63.486 62.100 0.081 0.000 1.140 225 T CB -0.125 68.770 68.868 0.046 0.000 0.864 225 T HN 0.252 nan 8.240 nan 0.000 0.455 226 R N 0.261 120.832 120.500 0.118 0.000 2.090 226 R HA 0.026 5.111 4.340 1.240 0.000 0.228 226 R C 2.512 178.915 176.300 0.173 0.000 1.110 226 R CA 0.722 56.917 56.100 0.160 0.000 0.973 226 R CB -0.564 29.809 30.300 0.123 0.000 0.869 226 R HN 0.221 nan 8.270 nan 0.000 0.440 227 V N 1.053 121.055 119.914 0.147 0.000 2.343 227 V HA -0.234 4.631 4.120 1.240 0.000 0.247 227 V C 2.396 178.505 176.094 0.025 0.000 1.051 227 V CA 1.977 64.310 62.300 0.055 0.000 1.036 227 V CB -0.662 31.249 31.823 0.146 0.000 0.654 227 V HN 0.409 nan 8.190 nan 0.000 0.451 228 A N -0.806 122.108 122.820 0.157 0.000 1.933 228 A HA -0.273 4.791 4.320 1.240 0.000 0.218 228 A C 2.152 179.825 177.584 0.149 0.000 1.175 228 A CA 2.073 54.223 52.037 0.189 0.000 0.628 228 A CB -0.751 18.350 19.000 0.168 0.000 0.814 228 A HN 0.671 nan 8.150 nan 0.000 0.444 229 Y N 0.671 121.015 120.300 0.072 0.000 2.145 229 Y HA -0.186 5.108 4.550 1.240 0.000 0.286 229 Y C 1.902 177.856 175.900 0.090 0.000 1.145 229 Y CA 1.873 60.018 58.100 0.076 0.000 1.148 229 Y CB -0.446 38.052 38.460 0.064 0.000 0.981 229 Y HN 0.212 nan 8.280 nan 0.000 0.507 230 L N -0.574 120.556 121.223 -0.155 0.000 2.042 230 L HA -0.297 4.788 4.340 1.240 0.000 0.210 230 L C 2.561 179.394 176.870 -0.062 0.000 1.076 230 L CA 1.518 56.257 54.840 -0.168 0.000 0.749 230 L CB -0.847 41.086 42.059 -0.210 0.000 0.893 230 L HN 0.354 nan 8.230 nan 0.000 0.432 231 H N -0.557 118.524 119.070 0.019 0.000 2.389 231 H HA -0.101 5.199 4.556 1.241 0.000 0.299 231 H C 2.603 177.903 175.328 -0.048 0.000 1.081 231 H CA 1.609 57.668 56.048 0.019 0.000 1.345 231 H CB -0.298 29.478 29.762 0.023 0.000 1.393 231 H HN 0.410 nan 8.280 nan 0.000 0.520 232 S N 0.618 116.317 115.700 -0.003 0.000 2.469 232 S HA -0.070 5.145 4.470 1.240 0.000 0.238 232 S C 1.472 175.990 174.600 -0.136 0.000 0.998 232 S CA 0.720 58.883 58.200 -0.062 0.000 0.957 232 S CB 0.068 63.238 63.200 -0.049 0.000 0.764 232 S HN 0.151 nan 8.310 nan 0.000 0.514 233 K N 1.308 121.583 120.400 -0.210 0.000 2.410 233 K HA 0.246 5.310 4.320 1.240 0.000 0.200 233 K C -0.064 176.348 176.600 -0.314 0.000 1.023 233 K CA -0.060 56.090 56.287 -0.227 0.000 1.149 233 K CB -0.228 32.150 32.500 -0.203 0.000 0.859 233 K HN 0.372 nan 8.250 nan 0.000 0.514 234 N N 0.171 118.758 118.700 -0.188 0.000 2.901 234 N HA -0.162 5.323 4.740 1.240 0.000 0.248 234 N C -0.823 174.534 175.510 -0.254 0.000 1.044 234 N CA 0.561 53.493 53.050 -0.197 0.000 0.847 234 N CB -1.867 36.482 38.487 -0.229 0.000 1.127 234 N HN 0.121 nan 8.380 nan 0.000 0.562 235 F N 1.883 121.823 119.950 -0.017 0.000 2.438 235 F HA 0.251 5.522 4.527 1.240 0.000 0.356 235 F C 1.718 177.590 175.800 0.119 0.000 1.099 235 F CA -0.460 57.540 58.000 0.001 0.000 1.185 235 F CB 0.663 39.623 39.000 -0.067 0.000 1.115 235 F HN -0.013 nan 8.300 nan 0.000 0.526 236 S N 2.922 118.767 115.700 0.242 0.000 2.617 236 S HA 0.190 5.405 4.470 1.240 0.000 0.259 236 S C 1.220 175.984 174.600 0.274 0.000 1.301 236 S CA -0.729 57.587 58.200 0.194 0.000 0.984 236 S CB 0.866 64.119 63.200 0.088 0.000 0.954 236 S HN 0.710 nan 8.310 nan 0.000 0.572 237 K N 0.658 121.162 120.400 0.173 0.000 2.063 237 K HA -0.135 4.930 4.320 1.240 0.000 0.208 237 K C 2.449 179.105 176.600 0.094 0.000 1.048 237 K CA 1.458 57.848 56.287 0.171 0.000 0.928 237 K CB -0.784 31.729 32.500 0.022 0.000 0.713 237 K HN 0.724 nan 8.250 nan 0.000 0.442 238 A N 1.927 124.781 122.820 0.057 0.000 1.933 238 A HA -0.203 4.861 4.320 1.240 0.000 0.218 238 A C 1.629 179.236 177.584 0.039 0.000 1.175 238 A CA 1.823 53.879 52.037 0.031 0.000 0.628 238 A CB -0.384 18.628 19.000 0.021 0.000 0.814 238 A HN 0.189 nan 8.150 nan 0.000 0.444 239 D N -0.088 120.358 120.400 0.078 0.000 2.092 239 D HA -0.125 5.259 4.640 1.240 0.000 0.193 239 D C 2.077 178.388 176.300 0.017 0.000 0.994 239 D CA 1.627 55.681 54.000 0.089 0.000 0.828 239 D CB -0.599 40.336 40.800 0.225 0.000 0.963 239 D HN 0.209 nan 8.370 nan 0.000 0.450 240 V N 1.491 121.413 119.914 0.013 0.000 2.407 240 V HA -0.232 4.632 4.120 1.240 0.000 0.248 240 V C 2.529 178.575 176.094 -0.081 0.000 1.055 240 V CA 1.705 63.952 62.300 -0.090 0.000 1.049 240 V CB -0.800 30.946 31.823 -0.128 0.000 0.662 240 V HN 0.183 nan 8.190 nan 0.000 0.455 241 A N -0.376 122.414 122.820 -0.050 0.000 1.908 241 A HA -0.338 4.727 4.320 1.240 0.000 0.218 241 A C 2.266 179.816 177.584 -0.057 0.000 1.181 241 A CA 2.290 54.284 52.037 -0.071 0.000 0.627 241 A CB -0.558 18.408 19.000 -0.057 0.000 0.818 241 A HN 0.631 nan 8.150 nan 0.000 0.445 242 Q N -0.912 118.866 119.800 -0.036 0.000 2.079 242 Q HA -0.137 4.947 4.340 1.240 0.000 0.200 242 Q C 2.028 178.007 176.000 -0.035 0.000 0.974 242 Q CA 1.823 57.610 55.803 -0.026 0.000 0.840 242 Q CB -0.229 28.500 28.738 -0.013 0.000 0.898 242 Q HN 0.695 nan 8.270 nan 0.000 0.430 243 M N -0.598 118.962 119.600 -0.066 0.000 2.132 243 M HA -0.136 5.089 4.480 1.240 0.000 0.263 243 M C 2.106 178.379 176.300 -0.045 0.000 1.065 243 M CA 1.074 56.318 55.300 -0.093 0.000 1.122 243 M CB 0.012 32.493 32.600 -0.198 0.000 1.365 243 M HN 0.086 nan 8.290 nan 0.000 0.411 244 V N 0.174 120.066 119.914 -0.036 0.000 2.427 244 V HA -0.225 4.640 4.120 1.240 0.000 0.248 244 V C 2.390 178.562 176.094 0.130 0.000 1.051 244 V CA 1.769 64.094 62.300 0.041 0.000 1.048 244 V CB -0.817 30.986 31.823 -0.033 0.000 0.666 244 V HN 0.461 nan 8.190 nan 0.000 0.456 245 R N 0.565 121.100 120.500 0.058 0.000 2.066 245 R HA -0.138 4.946 4.340 1.240 0.000 0.232 245 R C 2.231 178.589 176.300 0.096 0.000 1.131 245 R CA 1.573 57.737 56.100 0.106 0.000 0.955 245 R CB -0.106 30.215 30.300 0.034 0.000 0.851 245 R HN 0.425 nan 8.270 nan 0.000 0.432 246 K N -0.771 119.656 120.400 0.045 0.000 2.365 246 K HA 0.098 5.162 4.320 1.240 0.000 0.197 246 K C -0.012 176.606 176.600 0.030 0.000 1.042 246 K CA 0.672 56.977 56.287 0.030 0.000 0.987 246 K CB 0.747 33.252 32.500 0.008 0.000 0.779 246 K HN 0.124 nan 8.250 nan 0.000 0.484 247 A N 1.514 124.356 122.820 0.037 0.000 2.943 247 A HA 0.328 5.393 4.320 1.240 0.000 0.327 247 A C -2.404 175.214 177.584 0.057 0.000 1.141 247 A CA -1.148 50.918 52.037 0.048 0.000 0.773 247 A CB 0.670 19.682 19.000 0.020 0.000 1.143 247 A HN -0.109 nan 8.150 nan 0.000 0.463 248 P HA -0.074 nan 4.420 nan 0.000 0.222 248 P C 0.743 177.827 177.300 -0.361 0.000 1.147 248 P CA 1.065 63.992 63.100 -0.288 0.000 0.790 248 P CB -0.043 31.139 31.700 -0.862 0.000 0.780 249 F N -1.704 118.209 119.950 -0.060 0.000 2.802 249 F HA 0.030 5.300 4.527 1.239 0.000 0.300 249 F C 1.957 177.883 175.800 0.209 0.000 1.168 249 F CA 0.154 58.173 58.000 0.032 0.000 1.433 249 F CB -0.880 38.164 39.000 0.073 0.000 1.115 249 F HN -0.145 nan 8.300 nan 0.000 0.582 250 L N 0.352 121.739 121.223 0.273 0.000 2.013 250 L HA -0.204 4.880 4.340 1.240 0.000 0.212 250 L C 1.791 178.831 176.870 0.283 0.000 1.073 250 L CA 1.997 56.968 54.840 0.219 0.000 0.753 250 L CB -0.663 41.434 42.059 0.063 0.000 0.890 250 L HN 0.160 nan 8.230 nan 0.000 0.432 251 L N -0.342 121.012 121.223 0.218 0.000 2.610 251 L HA -0.010 5.074 4.340 1.240 0.000 0.232 251 L C 1.223 178.191 176.870 0.163 0.000 1.149 251 L CA 0.014 54.967 54.840 0.189 0.000 0.872 251 L CB -0.705 41.470 42.059 0.194 0.000 0.992 251 L HN 0.317 nan 8.230 nan 0.000 0.447 252 N N -0.173 118.640 118.700 0.189 0.000 2.412 252 N HA 0.045 5.529 4.740 1.240 0.000 0.184 252 N C -0.001 175.469 175.510 -0.067 0.000 1.101 252 N CA 0.385 53.461 53.050 0.043 0.000 0.881 252 N CB 0.082 38.582 38.487 0.021 0.000 0.969 252 N HN 0.108 nan 8.380 nan 0.000 0.459 253 F N 0.934 120.902 119.950 0.031 0.000 2.396 253 F HA 0.236 5.507 4.527 1.240 0.000 0.343 253 F C 1.341 177.132 175.800 -0.014 0.000 1.104 253 F CA -1.093 56.910 58.000 0.006 0.000 1.161 253 F CB 0.746 39.755 39.000 0.014 0.000 1.146 253 F HN -0.147 nan 8.300 nan 0.000 0.522 254 S N 1.583 117.344 115.700 0.100 0.000 2.589 254 S HA 0.101 5.316 4.470 1.240 0.000 0.265 254 S C 1.064 175.653 174.600 -0.019 0.000 1.342 254 S CA -0.896 57.320 58.200 0.026 0.000 1.005 254 S CB 1.051 64.245 63.200 -0.009 0.000 0.909 254 S HN 0.457 nan 8.310 nan 0.000 0.555 255 V N 1.513 121.368 119.914 -0.098 0.000 2.282 255 V HA -0.221 4.643 4.120 1.240 0.000 0.249 255 V C 2.805 178.692 176.094 -0.345 0.000 1.057 255 V CA 2.524 64.642 62.300 -0.303 0.000 1.032 255 V CB -1.291 30.384 31.823 -0.248 0.000 0.645 255 V HN 1.063 nan 8.190 nan 0.000 0.447 256 E N -0.013 120.086 120.200 -0.169 0.000 2.077 256 E HA -0.247 4.848 4.350 1.240 0.000 0.193 256 E C 2.437 178.999 176.600 -0.063 0.000 0.989 256 E CA 1.353 57.685 56.400 -0.113 0.000 0.800 256 E CB -0.063 29.605 29.700 -0.054 0.000 0.746 256 E HN 0.546 nan 8.360 nan 0.000 0.452 257 R N 0.045 120.539 120.500 -0.009 0.000 2.092 257 R HA -0.060 5.024 4.340 1.240 0.000 0.231 257 R C 2.611 178.941 176.300 0.050 0.000 1.119 257 R CA 1.117 57.257 56.100 0.067 0.000 0.970 257 R CB -0.234 30.182 30.300 0.193 0.000 0.864 257 R HN 0.258 nan 8.270 nan 0.000 0.440 258 L N 0.387 121.616 121.223 0.009 0.000 2.046 258 L HA -0.204 4.880 4.340 1.240 0.000 0.208 258 L C 2.072 178.989 176.870 0.078 0.000 1.077 258 L CA 1.340 56.195 54.840 0.024 0.000 0.747 258 L CB -0.421 41.660 42.059 0.036 0.000 0.896 258 L HN 0.159 nan 8.230 nan 0.000 0.432 259 D N -0.054 120.312 120.400 -0.056 0.000 2.117 259 D HA -0.181 5.204 4.640 1.240 0.000 0.197 259 D C 1.935 178.306 176.300 0.119 0.000 0.987 259 D CA 1.118 55.169 54.000 0.085 0.000 0.829 259 D CB 0.064 40.833 40.800 -0.051 0.000 0.961 259 D HN 0.146 nan 8.370 nan 0.000 0.460 260 N N -0.102 118.639 118.700 0.068 0.000 2.188 260 N HA -0.051 5.433 4.740 1.240 0.000 0.184 260 N C 1.812 177.399 175.510 0.128 0.000 1.018 260 N CA 0.560 53.660 53.050 0.082 0.000 0.858 260 N CB -0.102 38.410 38.487 0.043 0.000 0.989 260 N HN 0.234 nan 8.380 nan 0.000 0.426 261 R N 0.388 120.965 120.500 0.129 0.000 2.062 261 R HA 0.103 5.187 4.340 1.240 0.000 0.229 261 R C 2.246 178.772 176.300 0.376 0.000 1.128 261 R CA 0.653 56.870 56.100 0.195 0.000 0.960 261 R CB -0.336 30.031 30.300 0.113 0.000 0.855 261 R HN 0.160 nan 8.270 nan 0.000 0.432 262 L N -0.408 121.006 121.223 0.318 0.000 2.042 262 L HA -0.138 4.947 4.340 1.240 0.000 0.210 262 L C 2.556 179.594 176.870 0.280 0.000 1.076 262 L CA 1.532 56.576 54.840 0.340 0.000 0.749 262 L CB -0.828 41.419 42.059 0.312 0.000 0.893 262 L HN 0.396 nan 8.230 nan 0.000 0.432 263 G N -0.371 108.559 108.800 0.217 0.000 2.422 263 G HA2 -0.339 4.366 3.960 1.240 0.000 0.218 263 G HA3 -0.339 4.366 3.960 1.240 0.000 0.218 263 G C 1.480 176.458 174.900 0.131 0.000 1.146 263 G CA 0.706 45.897 45.100 0.152 0.000 0.769 263 G HN 0.337 nan 8.290 nan 0.000 0.547 264 F N 0.878 120.828 119.950 0.001 0.000 2.102 264 F HA 0.039 5.310 4.527 1.239 0.000 0.298 264 F C 2.170 177.877 175.800 -0.154 0.000 1.105 264 F CA 1.161 59.084 58.000 -0.127 0.000 1.239 264 F CB -0.283 38.559 39.000 -0.263 0.000 0.991 264 F HN 0.107 nan 8.300 nan 0.000 0.474 265 F N 0.517 120.410 119.950 -0.094 0.000 2.234 265 F HA -0.121 5.150 4.527 1.240 0.000 0.299 265 F C 2.585 178.280 175.800 -0.176 0.000 1.087 265 F CA 1.487 59.360 58.000 -0.211 0.000 1.340 265 F CB -0.996 38.008 39.000 0.006 0.000 1.031 265 F HN 0.085 nan 8.300 nan 0.000 0.500 266 Q N 1.252 121.097 119.800 0.075 0.000 2.050 266 Q HA -0.218 4.866 4.340 1.240 0.000 0.202 266 Q C 2.188 178.163 176.000 -0.042 0.000 0.980 266 Q CA 2.015 57.837 55.803 0.031 0.000 0.840 266 Q CB -0.335 28.434 28.738 0.051 0.000 0.898 266 Q HN 0.379 nan 8.270 nan 0.000 0.424 267 K N -0.575 119.765 120.400 -0.100 0.000 2.062 267 K HA -0.169 4.896 4.320 1.240 0.000 0.205 267 K C 1.920 178.410 176.600 -0.184 0.000 1.051 267 K CA 1.448 57.665 56.287 -0.115 0.000 0.941 267 K CB -0.086 32.360 32.500 -0.088 0.000 0.719 267 K HN 0.169 nan 8.250 nan 0.000 0.440 268 E N 0.707 120.685 120.200 -0.371 0.000 2.107 268 E HA -0.069 5.025 4.350 1.240 0.000 0.191 268 E C 1.700 178.207 176.600 -0.156 0.000 0.982 268 E CA 1.081 57.245 56.400 -0.393 0.000 0.809 268 E CB 0.068 29.207 29.700 -0.935 0.000 0.756 268 E HN 0.401 nan 8.360 nan 0.000 0.459 269 L N -0.253 120.911 121.223 -0.098 0.000 2.513 269 L HA 0.247 5.332 4.340 1.240 0.000 0.222 269 L C 0.370 177.305 176.870 0.109 0.000 1.096 269 L CA 0.460 55.326 54.840 0.043 0.000 0.857 269 L CB -0.152 41.929 42.059 0.036 0.000 1.026 269 L HN 0.061 nan 8.230 nan 0.000 0.469 270 E N 0.168 120.402 120.200 0.056 0.000 3.170 270 E HA -0.216 4.878 4.350 1.240 0.000 0.284 270 E C -0.016 176.616 176.600 0.054 0.000 0.967 270 E CA 0.173 56.615 56.400 0.071 0.000 0.919 270 E CB -1.929 27.857 29.700 0.144 0.000 1.469 270 E HN 0.435 nan 8.360 nan 0.000 0.444 271 L N 1.153 122.393 121.223 0.028 0.000 2.472 271 L HA 0.157 5.242 4.340 1.240 0.000 0.260 271 L C 1.399 178.270 176.870 0.002 0.000 1.209 271 L CA 0.080 54.923 54.840 0.006 0.000 0.817 271 L CB 0.408 42.462 42.059 -0.009 0.000 1.106 271 L HN 0.098 nan 8.230 nan 0.000 0.479 272 S N 0.183 115.878 115.700 -0.008 0.000 2.559 272 S HA 0.017 5.232 4.470 1.240 0.000 0.282 272 S C 1.221 175.809 174.600 -0.020 0.000 1.336 272 S CA -0.767 57.425 58.200 -0.014 0.000 1.037 272 S CB 0.856 64.043 63.200 -0.021 0.000 0.853 272 S HN 0.361 nan 8.310 nan 0.000 0.523 273 V N 2.034 121.933 119.914 -0.025 0.000 2.250 273 V HA -0.230 4.635 4.120 1.240 0.000 0.250 273 V C 2.759 178.816 176.094 -0.062 0.000 1.060 273 V CA 2.571 64.848 62.300 -0.038 0.000 1.030 273 V CB -1.172 30.623 31.823 -0.048 0.000 0.643 273 V HN 1.018 nan 8.190 nan 0.000 0.445 274 K N 0.802 121.162 120.400 -0.065 0.000 2.032 274 K HA -0.188 4.876 4.320 1.240 0.000 0.209 274 K C 2.045 178.607 176.600 -0.062 0.000 1.048 274 K CA 1.766 58.007 56.287 -0.077 0.000 0.927 274 K CB -0.407 32.056 32.500 -0.063 0.000 0.712 274 K HN 0.437 nan 8.250 nan 0.000 0.441 275 K N -0.608 119.765 120.400 -0.045 0.000 2.217 275 K HA -0.030 5.034 4.320 1.240 0.000 0.202 275 K C 1.945 178.526 176.600 -0.032 0.000 1.051 275 K CA 1.443 57.705 56.287 -0.041 0.000 0.952 275 K CB -0.006 32.469 32.500 -0.041 0.000 0.736 275 K HN 0.216 nan 8.250 nan 0.000 0.453 276 T N 1.033 115.574 114.554 -0.021 0.000 2.737 276 T HA -0.089 5.005 4.350 1.240 0.000 0.265 276 T C 1.811 176.520 174.700 0.015 0.000 1.038 276 T CA 0.991 63.092 62.100 0.003 0.000 1.144 276 T CB -0.062 68.824 68.868 0.031 0.000 0.866 276 T HN 0.233 nan 8.240 nan 0.000 0.434 277 R N 1.064 121.553 120.500 -0.019 0.000 2.083 277 R HA -0.105 4.980 4.340 1.240 0.000 0.237 277 R C 2.226 178.571 176.300 0.076 0.000 1.137 277 R CA 1.623 57.727 56.100 0.006 0.000 0.951 277 R CB -0.442 29.683 30.300 -0.292 0.000 0.851 277 R HN 0.368 nan 8.270 nan 0.000 0.434 278 D N 0.936 121.337 120.400 0.002 0.000 2.123 278 D HA -0.175 5.209 4.640 1.240 0.000 0.196 278 D C 1.859 178.156 176.300 -0.006 0.000 0.992 278 D CA 0.876 54.878 54.000 0.003 0.000 0.833 278 D CB -0.253 40.532 40.800 -0.025 0.000 0.954 278 D HN 0.072 nan 8.370 nan 0.000 0.455 279 L N 0.792 121.998 121.223 -0.029 0.000 2.017 279 L HA -0.158 4.926 4.340 1.240 0.000 0.208 279 L C 2.294 179.107 176.870 -0.096 0.000 1.073 279 L CA 1.372 56.170 54.840 -0.070 0.000 0.745 279 L CB -0.333 41.670 42.059 -0.094 0.000 0.894 279 L HN 0.075 nan 8.230 nan 0.000 0.432 280 V N -4.658 115.207 119.914 -0.081 0.000 2.951 280 V HA -0.038 4.826 4.120 1.240 0.000 0.255 280 V C 2.171 178.224 176.094 -0.068 0.000 1.088 280 V CA 1.186 63.408 62.300 -0.130 0.000 1.109 280 V CB -0.745 30.984 31.823 -0.156 0.000 0.724 280 V HN 0.222 nan 8.190 nan 0.000 0.471 281 V N 0.949 120.880 119.914 0.029 0.000 2.427 281 V HA -0.177 4.687 4.120 1.240 0.000 0.248 281 V C 2.832 178.918 176.094 -0.014 0.000 1.051 281 V CA 2.572 64.886 62.300 0.023 0.000 1.048 281 V CB -0.877 31.005 31.823 0.099 0.000 0.666 281 V HN 0.640 nan 8.190 nan 0.000 0.456 282 R N -0.396 120.091 120.500 -0.022 0.000 2.090 282 R HA -0.039 5.045 4.340 1.240 0.000 0.228 282 R C 0.688 176.965 176.300 -0.038 0.000 1.110 282 R CA 1.108 57.191 56.100 -0.029 0.000 0.973 282 R CB 0.117 30.398 30.300 -0.032 0.000 0.869 282 R HN 0.397 nan 8.270 nan 0.000 0.440 283 L N 1.124 122.309 121.223 -0.063 0.000 2.480 283 L HA 0.421 5.505 4.340 1.240 0.000 0.253 283 L C -2.414 174.399 176.870 -0.095 0.000 1.324 283 L CA -2.144 52.658 54.840 -0.064 0.000 0.916 283 L CB 2.173 44.195 42.059 -0.063 0.000 1.160 283 L HN -0.090 nan 8.230 nan 0.000 0.503 284 P HA -0.058 nan 4.420 nan 0.000 0.225 284 P C 1.147 178.389 177.300 -0.096 0.000 1.156 284 P CA 0.793 63.827 63.100 -0.110 0.000 0.787 284 P CB 0.035 31.680 31.700 -0.091 0.000 0.802 285 R N -0.085 120.385 120.500 -0.049 0.000 2.293 285 R HA -0.022 5.062 4.340 1.240 0.000 0.219 285 R C 1.784 178.067 176.300 -0.028 0.000 1.091 285 R CA 0.834 56.923 56.100 -0.019 0.000 1.004 285 R CB -1.530 28.783 30.300 0.022 0.000 0.865 285 R HN 0.169 nan 8.270 nan 0.000 0.469 286 L N 0.795 121.973 121.223 -0.075 0.000 2.081 286 L HA -0.176 4.908 4.340 1.240 0.000 0.212 286 L C 2.241 179.123 176.870 0.020 0.000 1.080 286 L CA 1.353 56.158 54.840 -0.059 0.000 0.754 286 L CB -0.375 41.438 42.059 -0.409 0.000 0.893 286 L HN 0.278 nan 8.230 nan 0.000 0.433 287 L N -0.861 120.297 121.223 -0.109 0.000 2.376 287 L HA -0.097 4.987 4.340 1.240 0.000 0.219 287 L C 2.325 178.996 176.870 -0.332 0.000 1.133 287 L CA 1.381 56.149 54.840 -0.121 0.000 0.816 287 L CB -0.528 41.416 42.059 -0.193 0.000 0.933 287 L HN 0.434 nan 8.230 nan 0.000 0.449 288 T N -4.417 109.995 114.554 -0.236 0.000 3.001 288 T HA 0.227 5.322 4.350 1.240 0.000 0.251 288 T C 0.917 175.620 174.700 0.006 0.000 1.040 288 T CA 0.186 62.130 62.100 -0.260 0.000 0.985 288 T CB 0.238 69.134 68.868 0.047 0.000 1.011 288 T HN 0.171 nan 8.240 nan 0.000 0.509 289 G N 1.079 109.887 108.800 0.013 0.000 2.537 289 G HA2 0.481 5.185 3.960 1.240 0.000 0.297 289 G HA3 0.481 5.185 3.960 1.240 0.000 0.297 289 G C -0.460 174.463 174.900 0.038 0.000 1.310 289 G CA -0.585 44.543 45.100 0.047 0.000 1.027 289 G HN 0.307 nan 8.290 nan 0.000 0.505 290 S N -1.411 114.303 115.700 0.023 0.000 2.562 290 S HA 0.095 5.309 4.470 1.240 0.000 0.281 290 S C 1.417 175.996 174.600 -0.035 0.000 1.333 290 S CA -0.575 57.618 58.200 -0.011 0.000 1.052 290 S CB 0.255 63.446 63.200 -0.014 0.000 0.884 290 S HN 0.374 nan 8.310 nan 0.000 0.506 291 L N 3.683 124.822 121.223 -0.140 0.000 2.558 291 L HA 0.128 5.212 4.340 1.240 0.000 0.225 291 L C 2.227 178.990 176.870 -0.177 0.000 1.128 291 L CA 0.363 55.038 54.840 -0.275 0.000 0.868 291 L CB -0.343 41.256 42.059 -0.767 0.000 1.006 291 L HN 0.725 nan 8.230 nan 0.000 0.454 292 E N 0.816 120.953 120.200 -0.105 0.000 2.047 292 E HA -0.180 4.915 4.350 1.240 0.000 0.191 292 E C -0.651 175.947 176.600 -0.004 0.000 0.987 292 E CA 1.134 57.501 56.400 -0.056 0.000 0.799 292 E CB -0.706 28.967 29.700 -0.045 0.000 0.752 292 E HN 0.409 nan 8.360 nan 0.000 0.449 293 P HA -0.124 nan 4.420 nan 0.000 0.218 293 P C 1.366 178.706 177.300 0.066 0.000 1.149 293 P CA 0.877 63.995 63.100 0.031 0.000 0.817 293 P CB 0.091 31.815 31.700 0.039 0.000 0.785 294 V N 0.518 120.498 119.914 0.111 0.000 2.261 294 V HA -0.273 4.592 4.120 1.240 0.000 0.246 294 V C 2.274 178.469 176.094 0.168 0.000 1.047 294 V CA 1.908 64.319 62.300 0.186 0.000 1.015 294 V CB -1.084 30.922 31.823 0.305 0.000 0.642 294 V HN 0.155 nan 8.190 nan 0.000 0.446 295 K N -0.052 120.449 120.400 0.169 0.000 2.032 295 K HA -0.224 4.840 4.320 1.240 0.000 0.209 295 K C 2.174 178.815 176.600 0.068 0.000 1.048 295 K CA 1.922 58.292 56.287 0.138 0.000 0.927 295 K CB -0.245 32.323 32.500 0.112 0.000 0.712 295 K HN 0.558 nan 8.250 nan 0.000 0.441 296 E N 0.602 120.824 120.200 0.037 0.000 2.072 296 E HA -0.139 4.955 4.350 1.240 0.000 0.191 296 E C 1.839 178.420 176.600 -0.031 0.000 0.985 296 E CA 0.986 57.386 56.400 -0.001 0.000 0.801 296 E CB -0.005 29.687 29.700 -0.014 0.000 0.750 296 E HN 0.235 nan 8.360 nan 0.000 0.452 297 N N 0.101 118.784 118.700 -0.027 0.000 2.188 297 N HA -0.084 5.400 4.740 1.240 0.000 0.184 297 N C 1.610 177.101 175.510 -0.032 0.000 1.018 297 N CA 0.862 53.834 53.050 -0.130 0.000 0.858 297 N CB -0.054 38.392 38.487 -0.069 0.000 0.989 297 N HN 0.120 nan 8.380 nan 0.000 0.426 298 M N 1.011 120.682 119.600 0.117 0.000 2.149 298 M HA -0.111 5.113 4.480 1.240 0.000 0.261 298 M C 1.633 178.004 176.300 0.119 0.000 1.064 298 M CA 1.388 56.795 55.300 0.179 0.000 1.102 298 M CB -0.712 31.966 32.600 0.129 0.000 1.369 298 M HN 0.146 nan 8.290 nan 0.000 0.408 299 K N -0.592 119.835 120.400 0.045 0.000 2.116 299 K HA -0.017 5.047 4.320 1.240 0.000 0.203 299 K C 2.071 178.663 176.600 -0.014 0.000 1.052 299 K CA 0.749 57.050 56.287 0.023 0.000 0.952 299 K CB -0.089 32.416 32.500 0.008 0.000 0.729 299 K HN 0.127 nan 8.250 nan 0.000 0.446 300 V N 0.912 120.772 119.914 -0.091 0.000 2.255 300 V HA -0.277 4.587 4.120 1.240 0.000 0.247 300 V C 1.975 177.982 176.094 -0.145 0.000 1.051 300 V CA 1.772 63.970 62.300 -0.170 0.000 1.018 300 V CB -0.620 31.023 31.823 -0.300 0.000 0.641 300 V HN 0.200 nan 8.190 nan 0.000 0.445 301 Y N 0.265 120.553 120.300 -0.020 0.000 2.165 301 Y HA -0.231 5.061 4.550 1.238 0.000 0.286 301 Y C 2.695 178.661 175.900 0.110 0.000 1.155 301 Y CA 2.181 60.304 58.100 0.039 0.000 1.164 301 Y CB -0.474 37.953 38.460 -0.055 0.000 0.978 301 Y HN 0.140 nan 8.280 nan 0.000 0.513 302 R N -0.133 120.491 120.500 0.206 0.000 2.057 302 R HA 0.007 5.091 4.340 1.240 0.000 0.224 302 R C 1.859 178.186 176.300 0.045 0.000 1.136 302 R CA 1.058 57.237 56.100 0.132 0.000 0.968 302 R CB -0.313 30.057 30.300 0.116 0.000 0.863 302 R HN 0.299 nan 8.270 nan 0.000 0.433 303 L N -0.210 121.027 121.223 0.023 0.000 2.307 303 L HA 0.088 5.173 4.340 1.240 0.000 0.211 303 L C 1.767 178.627 176.870 -0.016 0.000 1.099 303 L CA 0.884 55.724 54.840 0.001 0.000 0.816 303 L CB 0.026 42.086 42.059 0.002 0.000 0.952 303 L HN 0.254 nan 8.230 nan 0.000 0.455 304 E N -0.282 119.896 120.200 -0.036 0.000 2.244 304 E HA 0.065 5.159 4.350 1.240 0.000 0.196 304 E C 1.977 178.512 176.600 -0.108 0.000 0.939 304 E CA 0.361 56.731 56.400 -0.050 0.000 0.884 304 E CB 0.356 30.023 29.700 -0.054 0.000 0.850 304 E HN 0.344 nan 8.360 nan 0.000 0.481 305 L N -0.339 120.775 121.223 -0.183 0.000 2.554 305 L HA 0.261 5.345 4.340 1.240 0.000 0.225 305 L C 1.245 177.866 176.870 -0.416 0.000 1.104 305 L CA 0.475 55.004 54.840 -0.520 0.000 0.866 305 L CB 0.205 41.912 42.059 -0.586 0.000 1.047 305 L HN 0.318 nan 8.230 nan 0.000 0.468 306 G N 0.348 109.026 108.800 -0.203 0.000 2.136 306 G HA2 -0.293 4.411 3.960 1.240 0.000 0.242 306 G HA3 -0.293 4.411 3.960 1.240 0.000 0.242 306 G C 0.047 174.593 174.900 -0.589 0.000 0.989 306 G CA -0.321 44.606 45.100 -0.289 0.000 0.682 306 G HN 0.151 nan 8.290 nan 0.000 0.522 307 F N 1.157 120.989 119.950 -0.196 0.000 2.418 307 F HA 0.494 5.764 4.527 1.239 0.000 0.341 307 F C 1.318 177.057 175.800 -0.101 0.000 1.120 307 F CA -0.102 57.806 58.000 -0.153 0.000 1.232 307 F CB 0.752 39.749 39.000 -0.005 0.000 1.175 307 F HN -0.040 nan 8.300 nan 0.000 0.569 308 K N 0.842 121.310 120.400 0.114 0.000 2.168 308 K HA 0.059 5.123 4.320 1.240 0.000 0.258 308 K C 0.798 177.464 176.600 0.110 0.000 1.010 308 K CA -0.428 55.910 56.287 0.085 0.000 0.929 308 K CB 0.559 33.088 32.500 0.048 0.000 0.998 308 K HN 0.643 nan 8.250 nan 0.000 0.479 309 H N 1.376 120.464 119.070 0.030 0.000 2.352 309 H HA -0.185 5.116 4.556 1.241 0.000 0.299 309 H C 1.675 177.007 175.328 0.007 0.000 1.097 309 H CA 2.047 58.104 56.048 0.015 0.000 1.311 309 H CB 0.116 29.880 29.762 0.004 0.000 1.377 309 H HN 0.566 nan 8.280 nan 0.000 0.504 310 N N 0.560 119.226 118.700 -0.056 0.000 2.166 310 N HA -0.133 5.351 4.740 1.240 0.000 0.186 310 N C 1.579 177.038 175.510 -0.086 0.000 1.019 310 N CA 1.393 54.383 53.050 -0.100 0.000 0.856 310 N CB -0.062 38.420 38.487 -0.007 0.000 0.993 310 N HN 0.622 nan 8.380 nan 0.000 0.426 311 E N 0.116 120.297 120.200 -0.032 0.000 2.110 311 E HA -0.128 4.966 4.350 1.240 0.000 0.193 311 E C 2.069 178.599 176.600 -0.117 0.000 0.988 311 E CA 0.811 57.207 56.400 -0.007 0.000 0.804 311 E CB -0.013 29.774 29.700 0.145 0.000 0.745 311 E HN 0.432 nan 8.360 nan 0.000 0.458 312 I N 1.225 121.673 120.570 -0.205 0.000 2.202 312 I HA -0.302 4.613 4.170 1.240 0.000 0.242 312 I C 2.490 178.418 176.117 -0.316 0.000 1.091 312 I CA 1.224 62.310 61.300 -0.356 0.000 1.368 312 I CB -0.318 37.516 38.000 -0.276 0.000 1.058 312 I HN 0.096 nan 8.210 nan 0.000 0.410 313 Q N -0.204 119.407 119.800 -0.315 0.000 2.112 313 Q HA -0.295 4.790 4.340 1.240 0.000 0.206 313 Q C 2.284 178.198 176.000 -0.143 0.000 0.987 313 Q CA 1.815 57.476 55.803 -0.237 0.000 0.858 313 Q CB -0.483 28.108 28.738 -0.245 0.000 0.905 313 Q HN 0.583 nan 8.270 nan 0.000 0.420 314 H N 0.623 119.584 119.070 -0.181 0.000 2.319 314 H HA -0.115 5.184 4.556 1.239 0.000 0.299 314 H C 1.975 177.215 175.328 -0.146 0.000 1.092 314 H CA 1.781 57.749 56.048 -0.134 0.000 1.302 314 H CB 0.025 29.726 29.762 -0.102 0.000 1.373 314 H HN 0.267 nan 8.280 nan 0.000 0.497 315 M N 0.107 119.668 119.600 -0.065 0.000 2.099 315 M HA -0.114 5.110 4.480 1.240 0.000 0.262 315 M C 2.656 178.840 176.300 -0.193 0.000 1.067 315 M CA 1.601 56.821 55.300 -0.133 0.000 1.124 315 M CB -0.296 32.148 32.600 -0.261 0.000 1.353 315 M HN 0.279 nan 8.290 nan 0.000 0.410 316 I N -1.140 119.288 120.570 -0.237 0.000 2.546 316 I HA -0.112 4.803 4.170 1.240 0.000 0.255 316 I C 2.377 178.413 176.117 -0.136 0.000 1.163 316 I CA 1.576 62.763 61.300 -0.189 0.000 1.457 316 I CB -1.472 36.418 38.000 -0.183 0.000 1.092 316 I HN 0.242 nan 8.210 nan 0.000 0.434 317 T N -1.027 113.435 114.554 -0.152 0.000 2.867 317 T HA -0.069 5.026 4.350 1.240 0.000 0.268 317 T C 2.001 176.623 174.700 -0.130 0.000 1.057 317 T CA 1.274 63.294 62.100 -0.134 0.000 1.136 317 T CB -0.476 68.306 68.868 -0.144 0.000 0.874 317 T HN 0.428 nan 8.240 nan 0.000 0.466 318 R N 0.525 120.931 120.500 -0.156 0.000 2.127 318 R HA 0.355 5.439 4.340 1.240 0.000 0.217 318 R C 0.657 176.918 176.300 -0.065 0.000 1.074 318 R CA 0.710 56.739 56.100 -0.119 0.000 0.991 318 R CB 0.104 30.318 30.300 -0.143 0.000 0.895 318 R HN 0.427 nan 8.270 nan 0.000 0.450 319 I N 1.160 121.693 120.570 -0.062 0.000 2.782 319 I HA 0.212 5.126 4.170 1.240 0.000 0.279 319 I C -2.197 173.899 176.117 -0.034 0.000 1.247 319 I CA -1.813 59.473 61.300 -0.024 0.000 1.062 319 I CB 1.870 39.879 38.000 0.014 0.000 1.421 319 I HN -0.220 nan 8.210 nan 0.000 0.558 320 P HA -0.103 nan 4.420 nan 0.000 0.220 320 P C 1.304 178.603 177.300 -0.002 0.000 1.148 320 P CA 1.246 64.325 63.100 -0.035 0.000 0.803 320 P CB 0.190 31.861 31.700 -0.049 0.000 0.782 321 K N -0.951 119.457 120.400 0.014 0.000 2.281 321 K HA -0.081 4.983 4.320 1.240 0.000 0.203 321 K C 1.951 178.587 176.600 0.060 0.000 1.046 321 K CA 1.106 57.417 56.287 0.040 0.000 0.938 321 K CB -0.510 32.019 32.500 0.048 0.000 0.737 321 K HN 0.204 nan 8.250 nan 0.000 0.458 322 M N 0.450 120.077 119.600 0.044 0.000 2.260 322 M HA -0.202 5.023 4.480 1.240 0.000 0.261 322 M C 1.750 178.137 176.300 0.144 0.000 1.066 322 M CA 1.466 56.803 55.300 0.062 0.000 1.082 322 M CB -0.313 32.227 32.600 -0.099 0.000 1.388 322 M HN 0.171 nan 8.290 nan 0.000 0.419 323 L N -0.703 120.587 121.223 0.110 0.000 2.275 323 L HA -0.120 4.964 4.340 1.240 0.000 0.215 323 L C 2.066 179.027 176.870 0.152 0.000 1.119 323 L CA 1.348 56.287 54.840 0.166 0.000 0.790 323 L CB -0.593 41.573 42.059 0.179 0.000 0.919 323 L HN 0.433 nan 8.230 nan 0.000 0.443 324 T N -4.280 110.342 114.554 0.114 0.000 3.091 324 T HA 0.443 5.538 4.350 1.240 0.000 0.277 324 T C 0.627 175.365 174.700 0.065 0.000 0.996 324 T CA 0.018 62.172 62.100 0.090 0.000 0.897 324 T CB 0.204 69.127 68.868 0.091 0.000 1.109 324 T HN 0.101 nan 8.240 nan 0.000 0.534 325 A N 2.247 125.108 122.820 0.068 0.000 2.466 325 A HA 0.302 5.367 4.320 1.240 0.000 0.238 325 A C 0.668 178.274 177.584 0.036 0.000 1.074 325 A CA -0.429 51.645 52.037 0.063 0.000 0.774 325 A CB -0.129 18.922 19.000 0.085 0.000 1.015 325 A HN 0.564 nan 8.150 nan 0.000 0.498 326 N N 0.903 119.629 118.700 0.044 0.000 2.454 326 N HA -0.063 5.422 4.740 1.240 0.000 0.260 326 N C 1.008 176.528 175.510 0.017 0.000 1.218 326 N CA 0.315 53.384 53.050 0.031 0.000 0.904 326 N CB 0.619 39.132 38.487 0.044 0.000 1.065 326 N HN 0.774 nan 8.380 nan 0.000 0.462 327 K N 4.521 124.915 120.400 -0.010 0.000 2.097 327 K HA -0.166 4.899 4.320 1.240 0.000 0.206 327 K C 1.999 178.603 176.600 0.005 0.000 1.049 327 K CA 0.987 57.252 56.287 -0.038 0.000 0.933 327 K CB -0.020 32.450 32.500 -0.051 0.000 0.717 327 K HN 0.678 nan 8.250 nan 0.000 0.442 328 M N 0.864 120.481 119.600 0.028 0.000 2.117 328 M HA -0.212 5.012 4.480 1.240 0.000 0.262 328 M C 1.731 178.082 176.300 0.085 0.000 1.065 328 M CA 1.785 57.117 55.300 0.053 0.000 1.114 328 M CB 0.008 32.636 32.600 0.046 0.000 1.361 328 M HN 0.066 nan 8.290 nan 0.000 0.408 329 K N 0.215 120.667 120.400 0.088 0.000 2.057 329 K HA -0.099 4.965 4.320 1.240 0.000 0.206 329 K C 1.885 178.599 176.600 0.191 0.000 1.050 329 K CA 1.321 57.682 56.287 0.123 0.000 0.935 329 K CB -0.277 32.290 32.500 0.112 0.000 0.715 329 K HN 0.370 nan 8.250 nan 0.000 0.439 330 L N 0.571 121.900 121.223 0.178 0.000 2.012 330 L HA -0.226 4.859 4.340 1.240 0.000 0.210 330 L C 2.421 179.498 176.870 0.345 0.000 1.073 330 L CA 1.461 56.459 54.840 0.265 0.000 0.748 330 L CB -0.835 41.220 42.059 -0.006 0.000 0.891 330 L HN 0.234 nan 8.230 nan 0.000 0.431 331 T N -0.884 113.793 114.554 0.205 0.000 2.746 331 T HA -0.185 4.909 4.350 1.240 0.000 0.267 331 T C 1.757 176.634 174.700 0.295 0.000 1.039 331 T CA 1.393 63.636 62.100 0.239 0.000 1.142 331 T CB -0.156 68.791 68.868 0.132 0.000 0.866 331 T HN 0.388 nan 8.240 nan 0.000 0.444 332 E N 0.450 120.785 120.200 0.226 0.000 2.072 332 E HA -0.088 5.006 4.350 1.240 0.000 0.191 332 E C 2.487 179.227 176.600 0.233 0.000 0.985 332 E CA 1.291 57.812 56.400 0.201 0.000 0.801 332 E CB -0.189 29.593 29.700 0.138 0.000 0.750 332 E HN 0.345 nan 8.360 nan 0.000 0.452 333 T N 0.968 115.672 114.554 0.251 0.000 2.708 333 T HA -0.179 4.915 4.350 1.240 0.000 0.266 333 T C 1.499 176.336 174.700 0.229 0.000 1.037 333 T CA 1.172 63.393 62.100 0.201 0.000 1.146 333 T CB -0.400 68.578 68.868 0.184 0.000 0.865 333 T HN 0.166 nan 8.240 nan 0.000 0.435 334 F N 2.102 122.225 119.950 0.288 0.000 2.095 334 F HA -0.136 5.135 4.527 1.239 0.000 0.298 334 F C 2.107 178.021 175.800 0.190 0.000 1.104 334 F CA 1.804 59.976 58.000 0.287 0.000 1.232 334 F CB -0.487 38.771 39.000 0.430 0.000 0.987 334 F HN 0.147 nan 8.300 nan 0.000 0.475 335 D N -0.765 119.778 120.400 0.237 0.000 2.144 335 D HA -0.272 5.112 4.640 1.240 0.000 0.199 335 D C 2.137 178.424 176.300 -0.023 0.000 0.984 335 D CA 1.455 55.514 54.000 0.100 0.000 0.834 335 D CB -0.424 40.495 40.800 0.199 0.000 0.955 335 D HN 0.327 nan 8.370 nan 0.000 0.465 336 F N 0.058 119.962 119.950 -0.077 0.000 2.113 336 F HA -0.077 5.206 4.527 1.260 0.000 0.297 336 F C 2.077 177.737 175.800 -0.233 0.000 1.103 336 F CA 1.007 58.935 58.000 -0.120 0.000 1.248 336 F CB -0.296 38.656 39.000 -0.079 0.000 0.999 336 F HN -0.108 nan 8.300 nan 0.000 0.475 337 V N -0.618 119.205 119.914 -0.151 0.000 2.379 337 V HA -0.269 4.595 4.120 1.240 0.000 0.245 337 V C 2.215 178.074 176.094 -0.391 0.000 1.044 337 V CA 2.292 64.414 62.300 -0.297 0.000 1.036 337 V CB -0.897 30.789 31.823 -0.228 0.000 0.664 337 V HN 0.419 nan 8.190 nan 0.000 0.453 338 H N 0.474 119.159 119.070 -0.641 0.000 2.372 338 H HA 0.013 5.312 4.556 1.239 0.000 0.301 338 H C 2.178 177.226 175.328 -0.467 0.000 1.065 338 H CA 1.839 57.476 56.048 -0.685 0.000 1.364 338 H CB 0.132 29.110 29.762 -1.306 0.000 1.406 338 H HN 0.325 nan 8.280 nan 0.000 0.521 339 N N -0.650 117.788 118.700 -0.437 0.000 2.436 339 N HA -0.037 5.448 4.740 1.240 0.000 0.178 339 N C 1.941 177.246 175.510 -0.342 0.000 1.026 339 N CA 1.028 53.861 53.050 -0.360 0.000 0.880 339 N CB 0.202 38.577 38.487 -0.186 0.000 1.061 339 N HN 0.176 nan 8.380 nan 0.000 0.434 340 V N 1.748 121.395 119.914 -0.444 0.000 2.407 340 V HA 0.002 4.867 4.120 1.240 0.000 0.245 340 V C 2.041 177.785 176.094 -0.584 0.000 1.041 340 V CA 1.226 63.208 62.300 -0.530 0.000 1.040 340 V CB -0.282 31.039 31.823 -0.837 0.000 0.671 340 V HN 0.205 nan 8.190 nan 0.000 0.455 341 M N -0.597 118.549 119.600 -0.757 0.000 2.556 341 M HA 0.122 5.346 4.480 1.240 0.000 0.245 341 M C 0.847 177.001 176.300 -0.242 0.000 1.128 341 M CA 0.192 55.138 55.300 -0.590 0.000 1.069 341 M CB 0.179 32.320 32.600 -0.765 0.000 1.469 341 M HN 0.289 nan 8.290 nan 0.000 0.494 342 S N 1.411 116.932 115.700 -0.298 0.000 3.682 342 S HA -0.125 5.089 4.470 1.240 0.000 0.354 342 S C -0.024 174.471 174.600 -0.175 0.000 1.034 342 S CA 0.354 58.407 58.200 -0.246 0.000 1.084 342 S CB -2.031 61.088 63.200 -0.135 0.000 0.903 342 S HN 0.495 nan 8.310 nan 0.000 0.470 343 I N 2.110 122.556 120.570 -0.208 0.000 2.315 343 I HA 0.321 5.235 4.170 1.240 0.000 0.291 343 I C -1.926 174.171 176.117 -0.033 0.000 1.006 343 I CA -2.491 58.742 61.300 -0.111 0.000 1.265 343 I CB 1.185 39.094 38.000 -0.151 0.000 1.387 343 I HN -0.028 nan 8.210 nan 0.000 0.475 344 P HA 0.119 nan 4.420 nan 0.000 0.272 344 P C 0.192 177.518 177.300 0.042 0.000 1.240 344 P CA -0.048 63.094 63.100 0.070 0.000 0.791 344 P CB 0.579 32.300 31.700 0.034 0.000 0.978 345 H N 0.214 119.343 119.070 0.099 0.000 2.353 345 H HA -0.233 5.068 4.556 1.241 0.000 0.298 345 H C 1.943 177.378 175.328 0.180 0.000 1.103 345 H CA 2.589 58.677 56.048 0.066 0.000 1.293 345 H CB -0.639 29.082 29.762 -0.067 0.000 1.372 345 H HN 0.697 nan 8.280 nan 0.000 0.501 346 H N -1.120 118.110 119.070 0.266 0.000 2.457 346 H HA -0.050 5.252 4.556 1.242 0.000 0.294 346 H C 1.800 177.224 175.328 0.161 0.000 1.064 346 H CA 1.314 57.469 56.048 0.179 0.000 1.330 346 H CB -0.135 29.690 29.762 0.106 0.000 1.395 346 H HN 0.245 nan 8.280 nan 0.000 0.541 347 I N 0.923 121.321 120.570 -0.287 0.000 2.286 347 I HA -0.140 4.774 4.170 1.240 0.000 0.245 347 I C 2.346 178.592 176.117 0.216 0.000 1.104 347 I CA 0.838 62.133 61.300 -0.008 0.000 1.397 347 I CB -0.710 37.263 38.000 -0.046 0.000 1.072 347 I HN 0.358 nan 8.210 nan 0.000 0.417 348 I N 0.459 121.153 120.570 0.207 0.000 2.208 348 I HA -0.266 4.649 4.170 1.240 0.000 0.245 348 I C 2.601 178.909 176.117 0.318 0.000 1.097 348 I CA 1.043 62.518 61.300 0.292 0.000 1.363 348 I CB -0.404 37.835 38.000 0.399 0.000 1.051 348 I HN -0.014 nan 8.210 nan 0.000 0.413 349 V N 0.859 120.960 119.914 0.311 0.000 2.332 349 V HA -0.304 4.560 4.120 1.240 0.000 0.248 349 V C 2.391 178.520 176.094 0.058 0.000 1.055 349 V CA 1.859 64.264 62.300 0.175 0.000 1.038 349 V CB -0.666 31.233 31.823 0.126 0.000 0.651 349 V HN 0.399 nan 8.190 nan 0.000 0.450 350 K N -1.030 119.343 120.400 -0.044 0.000 2.211 350 K HA -0.039 5.025 4.320 1.240 0.000 0.203 350 K C 0.260 176.548 176.600 -0.520 0.000 1.050 350 K CA 1.048 57.154 56.287 -0.302 0.000 0.945 350 K CB 0.005 32.220 32.500 -0.475 0.000 0.732 350 K HN 0.455 nan 8.250 nan 0.000 0.451 351 F N 0.514 120.532 119.950 0.112 0.000 2.542 351 F HA 0.229 5.501 4.527 1.242 0.000 0.323 351 F C -1.901 173.942 175.800 0.070 0.000 1.411 351 F CA -2.212 55.835 58.000 0.077 0.000 1.124 351 F CB 1.253 40.275 39.000 0.037 0.000 1.331 351 F HN -0.110 nan 8.300 nan 0.000 0.560 352 P HA -0.197 nan 4.420 nan 0.000 0.228 352 P C 1.258 178.687 177.300 0.215 0.000 1.151 352 P CA 1.034 64.280 63.100 0.243 0.000 0.770 352 P CB 0.178 31.973 31.700 0.158 0.000 0.786 353 Q N -0.189 119.705 119.800 0.156 0.000 2.439 353 Q HA -0.063 5.021 4.340 1.240 0.000 0.211 353 Q C 1.843 177.878 176.000 0.058 0.000 0.978 353 Q CA 0.805 56.674 55.803 0.110 0.000 0.897 353 Q CB -1.529 27.265 28.738 0.093 0.000 0.956 353 Q HN 0.137 nan 8.270 nan 0.000 0.483 354 V N 0.461 120.374 119.914 -0.000 0.000 2.594 354 V HA -0.185 4.679 4.120 1.240 0.000 0.253 354 V C 1.245 177.240 176.094 -0.164 0.000 1.069 354 V CA 1.221 63.437 62.300 -0.139 0.000 1.082 354 V CB -0.624 31.045 31.823 -0.257 0.000 0.680 354 V HN 0.255 nan 8.190 nan 0.000 0.469 355 F N 0.254 120.254 119.950 0.084 0.000 2.802 355 F HA 0.173 5.445 4.527 1.241 0.000 0.300 355 F C 1.738 177.577 175.800 0.066 0.000 1.168 355 F CA 0.786 58.844 58.000 0.096 0.000 1.433 355 F CB -0.427 38.646 39.000 0.121 0.000 1.115 355 F HN 0.279 nan 8.300 nan 0.000 0.582 356 N N -0.879 117.925 118.700 0.173 0.000 2.200 356 N HA 0.064 5.548 4.740 1.240 0.000 0.224 356 N C -0.534 175.008 175.510 0.052 0.000 1.179 356 N CA 0.233 53.350 53.050 0.112 0.000 0.877 356 N CB 0.374 38.917 38.487 0.093 0.000 1.072 356 N HN -0.155 nan 8.380 nan 0.000 0.519 357 T N 0.266 114.830 114.554 0.017 0.000 2.855 357 T HA 0.417 5.511 4.350 1.240 0.000 0.281 357 T C -0.058 174.600 174.700 -0.071 0.000 1.007 357 T CA -0.605 61.463 62.100 -0.053 0.000 1.009 357 T CB 1.584 70.389 68.868 -0.104 0.000 0.983 357 T HN 0.007 nan 8.240 nan 0.000 0.455 358 R N 1.776 122.205 120.500 -0.118 0.000 2.489 358 R HA 0.149 5.233 4.340 1.240 0.000 0.287 358 R C 1.193 177.343 176.300 -0.250 0.000 1.053 358 R CA -0.556 55.482 56.100 -0.104 0.000 1.036 358 R CB 0.276 30.585 30.300 0.014 0.000 0.966 358 R HN 0.414 nan 8.270 nan 0.000 0.432 359 L N 4.880 126.037 121.223 -0.109 0.000 2.131 359 L HA -0.163 4.921 4.340 1.240 0.000 0.210 359 L C 1.681 178.404 176.870 -0.246 0.000 1.092 359 L CA 1.579 56.319 54.840 -0.165 0.000 0.759 359 L CB -0.511 41.495 42.059 -0.088 0.000 0.903 359 L HN 0.787 nan 8.230 nan 0.000 0.435 360 F N -0.271 119.607 119.950 -0.120 0.000 2.202 360 F HA -0.161 4.351 4.527 -0.025 0.000 0.301 360 F C 2.294 178.031 175.800 -0.104 0.000 1.082 360 F CA 1.797 59.723 58.000 -0.122 0.000 1.313 360 F CB -0.998 37.952 39.000 -0.083 0.000 1.024 360 F HN 0.105 nan 8.300 nan 0.000 0.495 361 K N 1.233 120.969 120.400 -1.108 0.000 2.062 361 K HA -0.060 5.004 4.320 1.240 0.000 0.205 361 K C 1.932 178.325 176.600 -0.345 0.000 1.051 361 K CA 1.511 57.338 56.287 -0.767 0.000 0.941 361 K CB -0.277 31.712 32.500 -0.852 0.000 0.719 361 K HN 0.254 nan 8.250 nan 0.000 0.440 362 V N 2.125 121.847 119.914 -0.321 0.000 2.287 362 V HA -0.281 4.584 4.120 1.240 0.000 0.248 362 V C 2.203 178.253 176.094 -0.074 0.000 1.053 362 V CA 2.053 64.244 62.300 -0.181 0.000 1.027 362 V CB -0.474 31.243 31.823 -0.177 0.000 0.646 362 V HN 0.363 nan 8.190 nan 0.000 0.447 363 K N -0.146 120.096 120.400 -0.264 0.000 2.026 363 K HA -0.194 4.871 4.320 1.240 0.000 0.208 363 K C 2.200 178.891 176.600 0.152 0.000 1.048 363 K CA 1.754 57.887 56.287 -0.257 0.000 0.929 363 K CB -0.258 31.934 32.500 -0.512 0.000 0.713 363 K HN 0.546 nan 8.250 nan 0.000 0.439 364 E N 0.521 120.804 120.200 0.138 0.000 2.085 364 E HA -0.194 4.901 4.350 1.240 0.000 0.194 364 E C 2.172 179.042 176.600 0.450 0.000 0.994 364 E CA 1.215 57.800 56.400 0.309 0.000 0.801 364 E CB 0.019 29.880 29.700 0.268 0.000 0.743 364 E HN 0.230 nan 8.360 nan 0.000 0.453 365 R N -0.483 120.164 120.500 0.246 0.000 2.073 365 R HA -0.108 4.977 4.340 1.240 0.000 0.229 365 R C 2.405 178.932 176.300 0.378 0.000 1.120 365 R CA 1.341 57.540 56.100 0.166 0.000 0.967 365 R CB -0.386 29.691 30.300 -0.372 0.000 0.862 365 R HN 0.255 nan 8.270 nan 0.000 0.436 366 H N 1.124 120.372 119.070 0.296 0.000 2.352 366 H HA -0.061 5.236 4.556 1.236 0.000 0.299 366 H C 1.851 177.404 175.328 0.375 0.000 1.097 366 H CA 1.654 57.927 56.048 0.375 0.000 1.311 366 H CB -0.166 29.851 29.762 0.425 0.000 1.377 366 H HN 0.053 nan 8.280 nan 0.000 0.504 367 L N -1.095 120.324 121.223 0.325 0.000 2.093 367 L HA -0.123 4.962 4.340 1.240 0.000 0.208 367 L C 2.216 179.201 176.870 0.192 0.000 1.085 367 L CA 1.018 56.050 54.840 0.321 0.000 0.755 367 L CB -0.503 41.910 42.059 0.590 0.000 0.904 367 L HN 0.273 nan 8.230 nan 0.000 0.435 368 F N 0.834 120.744 119.950 -0.067 0.000 2.113 368 F HA -0.179 5.098 4.527 1.250 0.000 0.297 368 F C 2.210 177.866 175.800 -0.240 0.000 1.103 368 F CA 1.396 59.063 58.000 -0.554 0.000 1.248 368 F CB -0.366 38.584 39.000 -0.082 0.000 0.999 368 F HN -0.133 nan 8.300 nan 0.000 0.475 369 L N -0.707 120.478 121.223 -0.063 0.000 2.083 369 L HA -0.250 4.834 4.340 1.240 0.000 0.209 369 L C 2.311 179.024 176.870 -0.261 0.000 1.083 369 L CA 1.788 56.496 54.840 -0.221 0.000 0.752 369 L CB -1.184 40.855 42.059 -0.033 0.000 0.899 369 L HN 0.133 nan 8.230 nan 0.000 0.433 370 T N -1.250 113.161 114.554 -0.238 0.000 2.746 370 T HA -0.267 4.827 4.350 1.240 0.000 0.267 370 T C 1.702 176.333 174.700 -0.115 0.000 1.039 370 T CA 1.487 63.464 62.100 -0.204 0.000 1.142 370 T CB -0.384 68.339 68.868 -0.242 0.000 0.866 370 T HN 0.334 nan 8.240 nan 0.000 0.444 371 Y N 1.485 121.649 120.300 -0.226 0.000 2.256 371 Y HA -0.028 5.268 4.550 1.243 0.000 0.288 371 Y C 1.746 177.500 175.900 -0.242 0.000 1.155 371 Y CA 1.079 59.071 58.100 -0.180 0.000 1.203 371 Y CB -0.390 37.913 38.460 -0.261 0.000 0.980 371 Y HN 0.172 nan 8.280 nan 0.000 0.530 372 L N -0.922 120.045 121.223 -0.426 0.000 2.529 372 L HA 0.225 5.310 4.340 1.240 0.000 0.223 372 L C 1.683 178.339 176.870 -0.356 0.000 1.113 372 L CA 0.625 55.172 54.840 -0.488 0.000 0.861 372 L CB -0.368 41.340 42.059 -0.584 0.000 1.012 372 L HN 0.398 nan 8.230 nan 0.000 0.461 373 G N 0.862 109.488 108.800 -0.290 0.000 2.137 373 G HA2 -0.282 4.423 3.960 1.240 0.000 0.237 373 G HA3 -0.282 4.423 3.960 1.240 0.000 0.237 373 G C 0.730 175.494 174.900 -0.227 0.000 1.002 373 G CA 0.001 44.965 45.100 -0.227 0.000 0.702 373 G HN 0.409 nan 8.290 nan 0.000 0.515 374 R N -0.437 119.905 120.500 -0.264 0.000 2.543 374 R HA 0.454 5.538 4.340 1.240 0.000 0.323 374 R C 1.239 177.360 176.300 -0.298 0.000 1.002 374 R CA 0.397 56.340 56.100 -0.262 0.000 1.106 374 R CB 0.842 30.970 30.300 -0.286 0.000 1.280 374 R HN 0.533 nan 8.270 nan 0.000 0.549 375 A N 2.021 124.637 122.820 -0.340 0.000 3.037 375 A HA 0.057 5.122 4.320 1.240 0.000 0.272 375 A C -0.057 176.997 177.584 -0.882 0.000 1.723 375 A CA 0.082 51.767 52.037 -0.587 0.000 1.413 375 A CB -0.064 18.729 19.000 -0.344 0.000 1.112 375 A HN 0.022 nan 8.150 nan 0.000 0.606 376 Q N 1.192 120.543 119.800 -0.748 0.000 2.462 376 Q HA 0.464 5.548 4.340 1.240 0.000 0.247 376 Q C -1.279 174.541 176.000 -0.301 0.000 1.044 376 Q CA -0.264 55.286 55.803 -0.421 0.000 0.803 376 Q CB 0.220 28.842 28.738 -0.194 0.000 1.190 376 Q HN 0.561 nan 8.270 nan 0.000 0.507 377 Y N 0.406 120.760 120.300 0.089 0.000 2.584 377 Y HA 0.325 5.620 4.550 1.241 0.000 0.254 377 Y C -0.061 176.023 175.900 0.308 0.000 1.177 377 Y CA -0.810 57.368 58.100 0.131 0.000 1.216 377 Y CB 0.703 39.185 38.460 0.036 0.000 1.172 377 Y HN 0.439 nan 8.280 nan 0.000 0.529 378 D N 2.357 122.964 120.400 0.345 0.000 2.373 378 D HA 0.166 5.550 4.640 1.240 0.000 0.227 378 D C -1.894 174.412 176.300 0.011 0.000 1.091 378 D CA -2.457 51.648 54.000 0.176 0.000 0.840 378 D CB 1.988 42.840 40.800 0.087 0.000 1.060 378 D HN -0.000 nan 8.370 nan 0.000 0.502 379 P HA -0.063 nan 4.420 nan 0.000 0.228 379 P C 0.702 177.799 177.300 -0.338 0.000 1.151 379 P CA 0.418 62.960 63.100 -0.929 0.000 0.770 379 P CB 0.286 31.504 31.700 -0.804 0.000 0.786 380 A N -0.669 122.063 122.820 -0.147 0.000 2.251 380 A HA 0.069 5.133 4.320 1.240 0.000 0.209 380 A C 0.963 178.524 177.584 -0.038 0.000 1.187 380 A CA 0.419 52.414 52.037 -0.071 0.000 0.823 380 A CB -0.345 18.637 19.000 -0.031 0.000 0.846 380 A HN 0.170 nan 8.150 nan 0.000 0.486 381 K N 0.457 120.843 120.400 -0.023 0.000 2.340 381 K HA 0.476 5.540 4.320 1.240 0.000 0.244 381 K C -2.959 173.658 176.600 0.029 0.000 0.973 381 K CA -2.298 53.991 56.287 0.003 0.000 0.828 381 K CB 1.527 34.032 32.500 0.008 0.000 1.226 381 K HN -0.049 nan 8.250 nan 0.000 0.437 382 P HA 0.058 nan 4.420 nan 0.000 0.272 382 P C -0.866 176.454 177.300 0.033 0.000 1.240 382 P CA -0.020 63.096 63.100 0.026 0.000 0.791 382 P CB 0.106 31.806 31.700 0.001 0.000 0.978 383 N N -3.515 115.203 118.700 0.031 0.000 2.725 383 N HA -0.276 5.208 4.740 1.240 0.000 0.249 383 N C -0.408 175.119 175.510 0.028 0.000 1.103 383 N CA 0.283 53.334 53.050 0.001 0.000 0.707 383 N CB -2.184 36.272 38.487 -0.052 0.000 1.043 383 N HN 0.505 nan 8.380 nan 0.000 0.553 384 Y N 1.767 122.048 120.300 -0.032 0.000 2.620 384 Y HA 0.245 5.541 4.550 1.244 0.000 0.330 384 Y C 0.023 175.925 175.900 0.004 0.000 1.186 384 Y CA -0.323 57.771 58.100 -0.010 0.000 1.467 384 Y CB 0.437 38.908 38.460 0.019 0.000 1.262 384 Y HN 0.050 nan 8.280 nan 0.000 0.550 385 I N 7.161 127.421 120.570 -0.515 0.000 2.382 385 I HA 0.163 5.077 4.170 1.240 0.000 0.285 385 I C 0.065 175.702 176.117 -0.800 0.000 1.007 385 I CA -0.656 60.346 61.300 -0.496 0.000 1.142 385 I CB 0.576 38.509 38.000 -0.112 0.000 1.289 385 I HN 0.752 nan 8.210 nan 0.000 0.453 386 S N 5.868 120.995 115.700 -0.955 0.000 2.593 386 S HA 0.376 5.590 4.470 1.240 0.000 0.269 386 S C 1.258 175.483 174.600 -0.625 0.000 1.334 386 S CA -0.592 57.131 58.200 -0.795 0.000 1.015 386 S CB 1.389 64.285 63.200 -0.508 0.000 0.912 386 S HN 0.558 nan 8.310 nan 0.000 0.541 387 L N 0.910 121.604 121.223 -0.881 0.000 2.131 387 L HA -0.118 4.966 4.340 1.240 0.000 0.210 387 L C 2.551 179.132 176.870 -0.482 0.000 1.092 387 L CA 1.734 56.185 54.840 -0.648 0.000 0.759 387 L CB -0.629 41.087 42.059 -0.572 0.000 0.903 387 L HN 0.903 nan 8.230 nan 0.000 0.435 388 D N -0.128 119.918 120.400 -0.589 0.000 2.123 388 D HA -0.211 5.173 4.640 1.240 0.000 0.200 388 D C 1.822 178.056 176.300 -0.111 0.000 0.976 388 D CA 1.051 54.962 54.000 -0.148 0.000 0.831 388 D CB -0.201 40.681 40.800 0.137 0.000 0.974 388 D HN 0.224 nan 8.370 nan 0.000 0.469 389 K N -0.164 120.148 120.400 -0.148 0.000 2.032 389 K HA -0.133 4.932 4.320 1.240 0.000 0.209 389 K C 2.337 178.903 176.600 -0.056 0.000 1.048 389 K CA 0.825 57.068 56.287 -0.074 0.000 0.927 389 K CB -0.335 32.115 32.500 -0.083 0.000 0.712 389 K HN 0.103 nan 8.250 nan 0.000 0.441 390 L N 0.952 122.112 121.223 -0.105 0.000 2.042 390 L HA -0.161 4.923 4.340 1.240 0.000 0.210 390 L C 2.112 178.889 176.870 -0.156 0.000 1.076 390 L CA 1.477 56.264 54.840 -0.088 0.000 0.749 390 L CB -0.265 41.725 42.059 -0.115 0.000 0.893 390 L HN 0.099 nan 8.230 nan 0.000 0.432 391 V N -5.804 114.023 119.914 -0.146 0.000 3.506 391 V HA 0.147 5.011 4.120 1.240 0.000 0.263 391 V C 1.715 177.750 176.094 -0.099 0.000 1.203 391 V CA 1.226 63.441 62.300 -0.142 0.000 1.133 391 V CB 0.192 31.942 31.823 -0.122 0.000 0.802 391 V HN 0.340 nan 8.190 nan 0.000 0.459 392 S N 0.987 116.649 115.700 -0.064 0.000 2.564 392 S HA 0.447 5.661 4.470 1.240 0.000 0.231 392 S C 0.909 175.503 174.600 -0.010 0.000 1.067 392 S CA 0.274 58.459 58.200 -0.026 0.000 0.908 392 S CB 0.103 63.303 63.200 -0.000 0.000 0.809 392 S HN 0.739 nan 8.310 nan 0.000 0.491 393 I N 1.583 122.152 120.570 -0.001 0.000 2.575 393 I HA 0.402 5.316 4.170 1.240 0.000 0.285 393 I C -3.053 173.086 176.117 0.036 0.000 1.085 393 I CA -2.236 59.084 61.300 0.033 0.000 1.403 393 I CB 0.324 38.365 38.000 0.068 0.000 1.409 393 I HN -0.147 nan 8.210 nan 0.000 0.557 394 P HA 0.127 nan 4.420 nan 0.000 0.272 394 P C -0.099 177.266 177.300 0.108 0.000 1.230 394 P CA -0.140 62.997 63.100 0.062 0.000 0.788 394 P CB 0.564 32.300 31.700 0.060 0.000 0.949 395 D N 1.027 121.501 120.400 0.123 0.000 2.157 395 D HA -0.205 5.179 4.640 1.240 0.000 0.191 395 D C 1.452 177.878 176.300 0.210 0.000 1.004 395 D CA 1.751 55.873 54.000 0.204 0.000 0.854 395 D CB -0.223 40.725 40.800 0.248 0.000 0.936 395 D HN 0.474 nan 8.370 nan 0.000 0.446 396 E N 0.225 120.511 120.200 0.144 0.000 2.106 396 E HA -0.064 5.030 4.350 1.240 0.000 0.192 396 E C 2.206 178.855 176.600 0.082 0.000 0.984 396 E CA 0.241 56.706 56.400 0.109 0.000 0.806 396 E CB -0.242 29.507 29.700 0.081 0.000 0.750 396 E HN 0.444 nan 8.360 nan 0.000 0.458 397 I N -0.415 120.207 120.570 0.087 0.000 2.480 397 I HA -0.112 4.802 4.170 1.240 0.000 0.251 397 I C 1.969 178.122 176.117 0.059 0.000 1.124 397 I CA 0.562 61.897 61.300 0.058 0.000 1.444 397 I CB 0.036 38.069 38.000 0.055 0.000 1.098 397 I HN 0.077 nan 8.210 nan 0.000 0.428 398 F N 1.558 121.484 119.950 -0.041 0.000 2.126 398 F HA -0.296 4.990 4.527 1.265 0.000 0.299 398 F C 2.301 178.048 175.800 -0.089 0.000 1.096 398 F CA 1.997 59.951 58.000 -0.076 0.000 1.255 398 F CB -0.758 38.179 39.000 -0.105 0.000 0.997 398 F HN 0.186 nan 8.300 nan 0.000 0.479 399 C N 0.608 119.809 119.300 -0.165 0.000 2.476 399 C HA -0.085 5.119 4.460 1.240 0.000 0.278 399 C C 2.746 177.620 174.990 -0.194 0.000 1.274 399 C CA 0.966 59.839 59.018 -0.242 0.000 1.713 399 C CB -0.890 26.850 27.740 -0.000 0.000 2.039 399 C HN 0.482 nan 8.230 nan 0.000 0.484 400 E N 0.820 120.961 120.200 -0.099 0.000 2.076 400 E HA -0.080 5.014 4.350 1.240 0.000 0.190 400 E C 2.099 178.636 176.600 -0.106 0.000 0.979 400 E CA 1.043 57.398 56.400 -0.074 0.000 0.807 400 E CB -0.418 29.267 29.700 -0.026 0.000 0.761 400 E HN 0.664 nan 8.360 nan 0.000 0.454 401 E N -0.305 119.827 120.200 -0.114 0.000 2.276 401 E HA 0.120 5.214 4.350 1.240 0.000 0.193 401 E C 2.121 178.631 176.600 -0.150 0.000 0.983 401 E CA 0.294 56.635 56.400 -0.100 0.000 0.861 401 E CB 0.664 30.332 29.700 -0.054 0.000 0.817 401 E HN 0.282 nan 8.360 nan 0.000 0.485 402 I N -0.019 120.399 120.570 -0.254 0.000 3.570 402 I HA 0.099 5.014 4.170 1.240 0.000 0.270 402 I C 2.113 177.970 176.117 -0.433 0.000 1.162 402 I CA 0.542 61.656 61.300 -0.310 0.000 1.413 402 I CB -0.068 37.758 38.000 -0.290 0.000 1.437 402 I HN -0.094 nan 8.210 nan 0.000 0.457 403 A N 0.371 122.786 122.820 -0.675 0.000 2.119 403 A HA -0.043 5.021 4.320 1.240 0.000 0.216 403 A C 0.861 178.202 177.584 -0.405 0.000 1.152 403 A CA 0.410 52.070 52.037 -0.629 0.000 0.708 403 A CB -0.115 18.416 19.000 -0.782 0.000 0.805 403 A HN 0.367 nan 8.150 nan 0.000 0.460 404 K N -1.455 118.767 120.400 -0.296 0.000 3.257 404 K HA -0.184 4.880 4.320 1.240 0.000 0.270 404 K C -0.074 176.439 176.600 -0.145 0.000 0.984 404 K CA 0.970 57.145 56.287 -0.187 0.000 0.739 404 K CB -2.778 29.622 32.500 -0.168 0.000 1.351 404 K HN 1.169 nan 8.250 nan 0.000 0.463 405 A N -0.127 122.635 122.820 -0.097 0.000 2.594 405 A HA 0.701 5.765 4.320 1.240 0.000 0.291 405 A C 0.104 177.742 177.584 0.090 0.000 1.105 405 A CA -0.054 51.998 52.037 0.024 0.000 0.694 405 A CB 1.289 20.354 19.000 0.107 0.000 1.291 405 A HN 0.432 nan 8.150 nan 0.000 0.410 406 S N -0.117 115.662 115.700 0.131 0.000 2.603 406 S HA 0.360 5.574 4.470 1.240 0.000 0.268 406 S C 0.994 175.699 174.600 0.175 0.000 1.317 406 S CA 0.039 58.311 58.200 0.121 0.000 1.012 406 S CB 1.005 64.267 63.200 0.103 0.000 0.926 406 S HN 1.067 nan 8.310 nan 0.000 0.539 407 V N 1.748 121.751 119.914 0.149 0.000 2.515 407 V HA -0.177 4.688 4.120 1.240 0.000 0.250 407 V C 2.897 179.090 176.094 0.165 0.000 1.058 407 V CA 2.212 64.628 62.300 0.193 0.000 1.064 407 V CB -1.196 30.720 31.823 0.156 0.000 0.675 407 V HN 1.023 nan 8.190 nan 0.000 0.461 408 Q N -0.200 119.672 119.800 0.120 0.000 2.096 408 Q HA -0.266 4.818 4.340 1.240 0.000 0.204 408 Q C 1.857 177.923 176.000 0.111 0.000 0.982 408 Q CA 2.091 57.949 55.803 0.090 0.000 0.850 408 Q CB -0.089 28.693 28.738 0.074 0.000 0.901 408 Q HN 0.591 nan 8.270 nan 0.000 0.422 409 D N -0.370 120.133 120.400 0.172 0.000 2.183 409 D HA -0.114 5.270 4.640 1.240 0.000 0.203 409 D C 1.419 177.854 176.300 0.224 0.000 0.969 409 D CA 0.528 54.673 54.000 0.241 0.000 0.842 409 D CB -0.214 40.784 40.800 0.330 0.000 0.957 409 D HN 0.249 nan 8.370 nan 0.000 0.484 410 F N 2.085 121.951 119.950 -0.140 0.000 2.113 410 F HA -0.091 5.174 4.527 1.230 0.000 0.297 410 F C 2.010 177.646 175.800 -0.273 0.000 1.103 410 F CA 1.295 58.886 58.000 -0.682 0.000 1.248 410 F CB -0.374 38.317 39.000 -0.516 0.000 0.999 410 F HN -0.077 nan 8.300 nan 0.000 0.475 411 E N 0.123 120.239 120.200 -0.141 0.000 2.085 411 E HA -0.280 4.814 4.350 1.240 0.000 0.194 411 E C 2.228 178.746 176.600 -0.137 0.000 0.994 411 E CA 1.550 57.827 56.400 -0.206 0.000 0.801 411 E CB -0.292 29.351 29.700 -0.094 0.000 0.743 411 E HN 0.370 nan 8.360 nan 0.000 0.453 412 K N 0.482 120.863 120.400 -0.032 0.000 2.063 412 K HA -0.202 4.862 4.320 1.240 0.000 0.208 412 K C 2.020 178.608 176.600 -0.019 0.000 1.048 412 K CA 1.299 57.584 56.287 -0.004 0.000 0.928 412 K CB -0.225 32.316 32.500 0.068 0.000 0.713 412 K HN 0.066 nan 8.250 nan 0.000 0.442 413 F N 1.535 121.406 119.950 -0.132 0.000 2.134 413 F HA -0.127 5.138 4.527 1.231 0.000 0.299 413 F C 1.568 177.253 175.800 -0.191 0.000 1.097 413 F CA 1.300 59.200 58.000 -0.167 0.000 1.264 413 F CB -0.086 38.864 39.000 -0.083 0.000 1.001 413 F HN -0.020 nan 8.300 nan 0.000 0.479 414 L N 0.101 121.167 121.223 -0.262 0.000 2.362 414 L HA -0.162 4.922 4.340 1.240 0.000 0.219 414 L C 2.011 178.688 176.870 -0.321 0.000 1.134 414 L CA 1.065 55.695 54.840 -0.349 0.000 0.807 414 L CB -0.549 41.273 42.059 -0.395 0.000 0.927 414 L HN 0.099 nan 8.230 nan 0.000 0.447 415 K N -0.626 119.613 120.400 -0.269 0.000 2.459 415 K HA -0.037 5.028 4.320 1.240 0.000 0.193 415 K C 1.771 178.241 176.600 -0.218 0.000 1.030 415 K CA 1.248 57.413 56.287 -0.203 0.000 1.026 415 K CB 0.026 32.441 32.500 -0.141 0.000 0.809 415 K HN 0.355 nan 8.250 nan 0.000 0.504 416 T N -1.647 112.712 114.554 -0.324 0.000 3.107 416 T HA 0.204 5.298 4.350 1.240 0.000 0.249 416 T C 0.813 175.324 174.700 -0.314 0.000 1.096 416 T CA -0.236 61.680 62.100 -0.307 0.000 1.012 416 T CB -0.026 68.625 68.868 -0.362 0.000 0.977 416 T HN -0.087 nan 8.240 nan 0.000 0.527 417 L N 0.000 121.024 121.223 -0.332 0.000 2.949 417 L HA 0.000 5.084 4.340 1.240 0.000 0.249 417 L CA 0.000 54.697 54.840 -0.238 0.000 0.813 417 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 417 L HN 0.000 nan 8.230 nan 0.000 0.502