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 1re4_1_B DATA FIRST_RESID 154 DATA SEQUENCE DETVNSNIPT NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI DATA SEQUENCE PVVSGKEcEE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ DATA SEQUENCE NRQDGSVDFG RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT DATA SEQUENCE RMGPTELLIE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL DATA SEQUENCE MDGASQLMGE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEAGGGWW DATA SEQUENCE YNRcHAANPN GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK DATA SEQUENCE IRPFFP 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 154 D HA 0.000 nan 4.640 nan 0.000 0.175 154 D C 0.000 176.299 176.300 -0.001 0.000 2.045 154 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 154 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 155 E N 0.816 121.015 120.200 -0.001 0.000 2.012 155 E HA 0.047 4.392 4.350 -0.007 0.000 0.192 155 E C 1.792 178.391 176.600 -0.001 0.000 0.977 155 E CA 1.977 58.376 56.400 -0.001 0.000 0.832 155 E CB -0.061 29.638 29.700 -0.001 0.000 0.790 155 E HN 0.171 nan 8.360 nan 0.000 0.466 156 T N -0.221 114.332 114.554 -0.001 0.000 3.040 156 T HA 0.040 4.386 4.350 -0.007 0.000 0.252 156 T C 1.869 176.569 174.700 -0.001 0.000 1.064 156 T CA 0.329 62.429 62.100 -0.001 0.000 1.110 156 T CB 0.123 68.990 68.868 -0.001 0.000 0.921 156 T HN -0.088 nan 8.240 nan 0.000 0.480 157 V N 2.957 122.870 119.914 -0.001 0.000 2.720 157 V HA -0.141 3.975 4.120 -0.007 0.000 0.256 157 V C 2.222 178.315 176.094 -0.001 0.000 1.082 157 V CA 1.503 63.802 62.300 -0.001 0.000 1.101 157 V CB -0.838 30.984 31.823 -0.001 0.000 0.693 157 V HN 0.484 nan 8.190 nan 0.000 0.479 158 N N 0.166 118.865 118.700 -0.001 0.000 2.571 158 N HA -0.091 4.645 4.740 -0.007 0.000 0.189 158 N C 1.576 177.085 175.510 -0.001 0.000 1.154 158 N CA 0.965 54.014 53.050 -0.001 0.000 0.907 158 N CB -0.060 38.426 38.487 -0.001 0.000 0.977 158 N HN 0.416 nan 8.380 nan 0.000 0.449 159 S N -1.045 114.655 115.700 -0.001 0.000 2.486 159 S HA 0.123 4.589 4.470 -0.007 0.000 0.220 159 S C 1.360 175.959 174.600 -0.001 0.000 1.011 159 S CA -0.018 58.182 58.200 -0.001 0.000 0.921 159 S CB -0.097 63.102 63.200 -0.001 0.000 0.785 159 S HN 0.500 nan 8.310 nan 0.000 0.517 160 N N 1.749 120.448 118.700 -0.001 0.000 2.135 160 N HA -0.010 4.726 4.740 -0.007 0.000 0.186 160 N C 1.336 176.846 175.510 -0.001 0.000 1.027 160 N CA 0.905 53.954 53.050 -0.001 0.000 0.849 160 N CB -0.140 38.346 38.487 -0.001 0.000 1.002 160 N HN 0.180 nan 8.380 nan 0.000 0.425 161 I N 2.052 122.621 120.570 -0.001 0.000 2.091 161 I HA -0.228 3.937 4.170 -0.007 0.000 0.240 161 I C -0.589 175.528 176.117 -0.001 0.000 1.046 161 I CA 1.818 63.118 61.300 -0.001 0.000 1.306 161 I CB -2.607 35.392 38.000 -0.001 0.000 1.018 161 I HN 0.151 nan 8.210 nan 0.000 0.404 162 P HA -0.166 nan 4.420 nan 0.000 0.214 162 P C 1.798 179.098 177.300 -0.001 0.000 1.162 162 P CA 2.153 65.253 63.100 -0.001 0.000 0.879 162 P CB -0.324 31.375 31.700 -0.001 0.000 0.786 163 T N -1.189 113.364 114.554 -0.001 0.000 2.849 163 T HA -0.135 4.211 4.350 -0.007 0.000 0.270 163 T C 1.957 176.656 174.700 -0.001 0.000 1.066 163 T CA 1.316 63.415 62.100 -0.001 0.000 1.130 163 T CB -0.897 67.970 68.868 -0.001 0.000 0.864 163 T HN 0.001 nan 8.240 nan 0.000 0.481 164 N N 0.486 119.186 118.700 -0.001 0.000 2.135 164 N HA 0.026 4.762 4.740 -0.007 0.000 0.186 164 N C 2.066 177.576 175.510 -0.000 0.000 1.027 164 N CA 1.053 54.103 53.050 -0.000 0.000 0.849 164 N CB -0.322 38.165 38.487 -0.000 0.000 1.002 164 N HN 0.425 nan 8.380 nan 0.000 0.425 165 L N 1.041 122.263 121.223 -0.000 0.000 2.043 165 L HA -0.158 4.178 4.340 -0.007 0.000 0.212 165 L C 2.635 179.505 176.870 -0.001 0.000 1.075 165 L CA 1.161 56.001 54.840 -0.001 0.000 0.752 165 L CB -0.367 41.692 42.059 -0.001 0.000 0.891 165 L HN 0.164 nan 8.230 nan 0.000 0.432 166 R N -0.636 119.863 120.500 -0.001 0.000 2.091 166 R HA -0.144 4.192 4.340 -0.007 0.000 0.238 166 R C 2.165 178.464 176.300 -0.002 0.000 1.136 166 R CA 1.342 57.441 56.100 -0.002 0.000 0.959 166 R CB -0.549 29.750 30.300 -0.002 0.000 0.856 166 R HN 0.196 nan 8.270 nan 0.000 0.437 167 V N 1.331 121.244 119.914 -0.002 0.000 2.216 167 V HA -0.268 3.847 4.120 -0.007 0.000 0.242 167 V C 2.233 178.326 176.094 -0.002 0.000 1.042 167 V CA 1.781 64.079 62.300 -0.002 0.000 0.991 167 V CB -0.618 31.204 31.823 -0.001 0.000 0.633 167 V HN 0.152 nan 8.190 nan 0.000 0.449 168 L N -0.006 121.217 121.223 -0.001 0.000 2.064 168 L HA -0.246 4.089 4.340 -0.007 0.000 0.216 168 L C 2.547 179.416 176.870 -0.002 0.000 1.077 168 L CA 2.188 57.028 54.840 -0.001 0.000 0.766 168 L CB -1.155 40.904 42.059 0.000 0.000 0.890 168 L HN 0.338 nan 8.230 nan 0.000 0.435 169 R N -0.592 119.907 120.500 -0.002 0.000 2.103 169 R HA -0.175 4.160 4.340 -0.007 0.000 0.242 169 R C 2.602 178.900 176.300 -0.003 0.000 1.142 169 R CA 1.915 58.014 56.100 -0.002 0.000 0.960 169 R CB -0.957 29.342 30.300 -0.002 0.000 0.858 169 R HN 0.392 nan 8.270 nan 0.000 0.439 170 S N -0.748 114.950 115.700 -0.003 0.000 2.368 170 S HA -0.028 4.437 4.470 -0.007 0.000 0.224 170 S C 1.867 176.464 174.600 -0.005 0.000 1.029 170 S CA 1.332 59.529 58.200 -0.004 0.000 0.988 170 S CB -0.216 62.982 63.200 -0.004 0.000 0.838 170 S HN 0.377 nan 8.310 nan 0.000 0.462 171 I N 1.238 121.805 120.570 -0.005 0.000 2.094 171 I HA -0.162 4.003 4.170 -0.007 0.000 0.234 171 I C 2.289 178.402 176.117 -0.006 0.000 1.063 171 I CA 1.160 62.456 61.300 -0.006 0.000 1.328 171 I CB -0.558 37.439 38.000 -0.005 0.000 1.058 171 I HN 0.274 nan 8.210 nan 0.000 0.400 172 L N 0.430 121.650 121.223 -0.004 0.000 2.103 172 L HA -0.283 4.053 4.340 -0.007 0.000 0.215 172 L C 2.390 179.257 176.870 -0.005 0.000 1.080 172 L CA 1.656 56.493 54.840 -0.004 0.000 0.764 172 L CB -0.630 41.428 42.059 -0.003 0.000 0.890 172 L HN 0.367 nan 8.230 nan 0.000 0.435 173 E N -0.862 119.335 120.200 -0.005 0.000 2.299 173 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 173 E C 1.823 178.419 176.600 -0.007 0.000 0.998 173 E CA 0.279 56.676 56.400 -0.005 0.000 0.851 173 E CB -0.026 29.671 29.700 -0.005 0.000 0.795 173 E HN 0.463 nan 8.360 nan 0.000 0.492 174 N N 1.571 120.267 118.700 -0.007 0.000 2.109 174 N HA -0.125 4.610 4.740 -0.007 0.000 0.188 174 N C 1.953 177.457 175.510 -0.010 0.000 1.034 174 N CA 0.953 53.998 53.050 -0.009 0.000 0.846 174 N CB -0.109 38.373 38.487 -0.009 0.000 1.010 174 N HN 0.133 nan 8.380 nan 0.000 0.425 175 L N 1.127 122.344 121.223 -0.010 0.000 2.012 175 L HA -0.116 4.220 4.340 -0.007 0.000 0.210 175 L C 2.819 179.683 176.870 -0.011 0.000 1.073 175 L CA 1.131 55.964 54.840 -0.012 0.000 0.748 175 L CB -0.716 41.336 42.059 -0.011 0.000 0.891 175 L HN 0.258 nan 8.230 nan 0.000 0.431 176 R N 0.219 120.713 120.500 -0.009 0.000 2.276 176 R HA -0.166 4.170 4.340 -0.007 0.000 0.243 176 R C 1.914 178.208 176.300 -0.010 0.000 1.161 176 R CA 1.793 57.888 56.100 -0.009 0.000 1.007 176 R CB -0.159 30.137 30.300 -0.007 0.000 0.867 176 R HN 0.340 nan 8.270 nan 0.000 0.472 177 S N 0.078 115.771 115.700 -0.010 0.000 2.427 177 S HA 0.083 4.549 4.470 -0.007 0.000 0.224 177 S C 1.587 176.180 174.600 -0.013 0.000 1.047 177 S CA 0.339 58.533 58.200 -0.011 0.000 0.953 177 S CB 0.185 63.379 63.200 -0.010 0.000 0.824 177 S HN 0.337 nan 8.310 nan 0.000 0.502 178 K N 1.219 121.611 120.400 -0.013 0.000 2.152 178 K HA -0.019 4.296 4.320 -0.007 0.000 0.206 178 K C 1.818 178.408 176.600 -0.016 0.000 1.048 178 K CA 1.074 57.352 56.287 -0.016 0.000 0.933 178 K CB -0.333 32.157 32.500 -0.017 0.000 0.721 178 K HN 0.351 nan 8.250 nan 0.000 0.447 179 I N 0.768 121.329 120.570 -0.015 0.000 2.179 179 I HA -0.301 3.865 4.170 -0.007 0.000 0.242 179 I C 2.657 178.764 176.117 -0.016 0.000 1.088 179 I CA 1.132 62.423 61.300 -0.016 0.000 1.357 179 I CB -0.297 37.694 38.000 -0.014 0.000 1.051 179 I HN 0.177 nan 8.210 nan 0.000 0.409 180 Q N 1.781 121.572 119.800 -0.015 0.000 2.112 180 Q HA -0.271 4.065 4.340 -0.007 0.000 0.206 180 Q C 2.066 178.056 176.000 -0.017 0.000 0.987 180 Q CA 2.007 57.801 55.803 -0.015 0.000 0.858 180 Q CB -0.343 28.388 28.738 -0.013 0.000 0.905 180 Q HN 0.388 nan 8.270 nan 0.000 0.420 181 K N -0.330 120.061 120.400 -0.016 0.000 1.978 181 K HA -0.167 4.149 4.320 -0.007 0.000 0.214 181 K C 2.102 178.690 176.600 -0.020 0.000 1.049 181 K CA 1.655 57.932 56.287 -0.017 0.000 0.939 181 K CB -0.464 32.026 32.500 -0.016 0.000 0.721 181 K HN 0.346 nan 8.250 nan 0.000 0.441 182 L N 1.057 122.268 121.223 -0.020 0.000 2.013 182 L HA -0.235 4.101 4.340 -0.007 0.000 0.212 182 L C 2.641 179.496 176.870 -0.025 0.000 1.073 182 L CA 1.735 56.561 54.840 -0.022 0.000 0.753 182 L CB -0.603 41.444 42.059 -0.022 0.000 0.890 182 L HN 0.394 nan 8.230 nan 0.000 0.432 183 E N -0.549 119.637 120.200 -0.024 0.000 2.058 183 E HA -0.243 4.102 4.350 -0.007 0.000 0.194 183 E C 2.369 178.949 176.600 -0.034 0.000 0.997 183 E CA 1.591 57.974 56.400 -0.027 0.000 0.801 183 E CB -0.113 29.572 29.700 -0.024 0.000 0.746 183 E HN 0.319 nan 8.360 nan 0.000 0.450 184 S N 0.666 116.347 115.700 -0.031 0.000 2.353 184 S HA -0.203 4.263 4.470 -0.007 0.000 0.222 184 S C 1.492 176.064 174.600 -0.046 0.000 1.035 184 S CA 1.792 59.970 58.200 -0.036 0.000 1.025 184 S CB -0.291 62.893 63.200 -0.026 0.000 0.902 184 S HN 0.177 nan 8.310 nan 0.000 0.440 185 D N 0.357 120.736 120.400 -0.035 0.000 2.133 185 D HA -0.092 4.543 4.640 -0.007 0.000 0.195 185 D C 1.920 178.190 176.300 -0.049 0.000 0.997 185 D CA 1.148 55.129 54.000 -0.032 0.000 0.840 185 D CB -0.415 40.373 40.800 -0.020 0.000 0.947 185 D HN 0.271 nan 8.370 nan 0.000 0.452 186 V N 0.079 119.964 119.914 -0.049 0.000 2.453 186 V HA -0.161 3.954 4.120 -0.007 0.000 0.247 186 V C 2.333 178.376 176.094 -0.084 0.000 1.048 186 V CA 1.463 63.730 62.300 -0.054 0.000 1.049 186 V CB -0.330 31.469 31.823 -0.040 0.000 0.672 186 V HN 0.150 nan 8.190 nan 0.000 0.457 187 S N 0.281 115.928 115.700 -0.090 0.000 2.382 187 S HA -0.133 4.333 4.470 -0.007 0.000 0.228 187 S C 2.215 176.699 174.600 -0.194 0.000 1.027 187 S CA 1.323 59.456 58.200 -0.111 0.000 0.991 187 S CB -0.376 62.772 63.200 -0.086 0.000 0.823 187 S HN 0.646 nan 8.310 nan 0.000 0.469 188 A N 1.269 123.947 122.820 -0.238 0.000 1.858 188 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 188 A C 2.123 179.219 177.584 -0.813 0.000 1.190 188 A CA 1.782 53.532 52.037 -0.479 0.000 0.617 188 A CB -0.789 18.025 19.000 -0.310 0.000 0.827 188 A HN 0.402 nan 8.150 nan 0.000 0.443 189 Q N -0.886 118.680 119.800 -0.390 0.000 2.170 189 Q HA -0.078 4.258 4.340 -0.007 0.000 0.203 189 Q C 1.982 177.892 176.000 -0.148 0.000 0.976 189 Q CA 1.560 57.262 55.803 -0.169 0.000 0.858 189 Q CB -0.355 28.387 28.738 0.006 0.000 0.907 189 Q HN 0.579 nan 8.270 nan 0.000 0.433 190 M N -0.039 119.465 119.600 -0.160 0.000 2.159 190 M HA -0.150 4.325 4.480 -0.007 0.000 0.263 190 M C 1.632 177.865 176.300 -0.111 0.000 1.063 190 M CA 1.562 56.803 55.300 -0.099 0.000 1.110 190 M CB -0.456 32.093 32.600 -0.086 0.000 1.374 190 M HN 0.339 nan 8.290 nan 0.000 0.411 191 E N -0.717 119.352 120.200 -0.218 0.000 2.107 191 E HA -0.174 4.172 4.350 -0.007 0.000 0.191 191 E C 1.700 178.272 176.600 -0.047 0.000 0.982 191 E CA 1.008 57.310 56.400 -0.164 0.000 0.809 191 E CB -0.149 29.413 29.700 -0.229 0.000 0.756 191 E HN 0.504 nan 8.360 nan 0.000 0.459 192 Y N -0.140 120.156 120.300 -0.007 0.000 2.497 192 Y HA -0.102 4.446 4.550 -0.003 0.000 0.292 192 Y C 1.962 177.859 175.900 -0.005 0.000 1.137 192 Y CA -0.209 57.887 58.100 -0.006 0.000 1.285 192 Y CB -0.606 37.849 38.460 -0.008 0.000 0.991 192 Y HN 0.102 nan 8.280 nan 0.000 0.556 193 C N -0.292 119.074 119.300 0.111 0.000 2.625 193 C HA 0.131 4.587 4.460 -0.007 0.000 0.285 193 C C 2.093 177.107 174.990 0.041 0.000 1.279 193 C CA -0.209 58.849 59.018 0.067 0.000 1.698 193 C CB -1.324 26.440 27.740 0.040 0.000 1.821 193 C HN 0.441 nan 8.230 nan 0.000 0.600 194 R N 1.168 121.693 120.500 0.042 0.000 2.299 194 R HA 0.012 4.348 4.340 -0.007 0.000 0.197 194 R C 0.669 176.988 176.300 0.031 0.000 0.971 194 R CA 0.818 56.934 56.100 0.027 0.000 1.030 194 R CB -0.005 30.308 30.300 0.021 0.000 0.932 194 R HN 0.651 nan 8.270 nan 0.000 0.477 195 T N -1.352 113.228 114.554 0.043 0.000 2.933 195 T HA 0.467 4.812 4.350 -0.007 0.000 0.305 195 T C -2.776 171.946 174.700 0.036 0.000 1.092 195 T CA -1.865 60.256 62.100 0.035 0.000 1.008 195 T CB 2.956 71.845 68.868 0.034 0.000 1.102 195 T HN -0.198 nan 8.240 nan 0.000 0.469 196 P HA 0.505 nan 4.420 nan 0.000 0.281 196 P C -0.023 177.286 177.300 0.015 0.000 1.281 196 P CA -0.588 62.525 63.100 0.022 0.000 0.811 196 P CB 0.674 32.385 31.700 0.017 0.000 1.154 197 C N -1.077 118.231 119.300 0.013 0.000 2.443 197 C HA 0.869 5.325 4.460 -0.007 0.000 0.369 197 C C 0.630 175.623 174.990 0.004 0.000 1.241 197 C CA -0.176 58.845 59.018 0.005 0.000 2.413 197 C CB 0.112 27.856 27.740 0.006 0.000 2.451 197 C HN 0.774 nan 8.230 nan 0.000 0.595 198 T N -0.919 113.635 114.554 -0.001 0.000 2.883 198 T HA 0.801 5.147 4.350 -0.007 0.000 0.296 198 T C -0.600 174.097 174.700 -0.005 0.000 1.117 198 T CA -0.216 61.883 62.100 -0.002 0.000 1.006 198 T CB 1.143 70.009 68.868 -0.003 0.000 1.191 198 T HN 2.148 nan 8.240 nan 0.000 0.508 199 V N -1.899 118.012 119.914 -0.004 0.000 3.114 199 V HA 0.919 5.034 4.120 -0.007 0.000 0.308 199 V C -0.758 175.332 176.094 -0.007 0.000 1.168 199 V CA -0.981 61.315 62.300 -0.007 0.000 1.015 199 V CB 1.957 33.778 31.823 -0.002 0.000 1.050 199 V HN 1.041 nan 8.190 nan 0.000 0.433 200 S N 0.920 116.614 115.700 -0.011 0.000 2.395 200 S HA 0.385 4.851 4.470 -0.007 0.000 0.207 200 S C -0.563 174.034 174.600 -0.005 0.000 1.454 200 S CA -0.350 57.845 58.200 -0.009 0.000 1.211 200 S CB 0.594 63.786 63.200 -0.014 0.000 1.093 200 S HN 0.904 nan 8.310 nan 0.000 0.472 201 c N 3.741 122.343 118.600 0.002 0.000 2.125 201 c HA 0.366 4.931 4.570 -0.007 0.000 0.355 201 c C 0.660 174.756 174.090 0.010 0.000 1.047 201 c CA -1.503 54.833 56.329 0.012 0.000 1.501 201 c CB -1.629 40.889 42.510 0.014 0.000 1.783 201 c HN 0.661 nan 8.230 nan 0.000 0.455 202 N N 2.395 121.108 118.700 0.020 0.000 2.468 202 N HA 0.196 4.932 4.740 -0.007 0.000 0.265 202 N C -0.028 175.474 175.510 -0.012 0.000 1.199 202 N CA 0.283 53.339 53.050 0.010 0.000 0.928 202 N CB 0.764 39.266 38.487 0.026 0.000 1.059 202 N HN 0.578 nan 8.380 nan 0.000 0.467 203 I N 3.765 124.317 120.570 -0.031 0.000 2.496 203 I HA 0.116 4.282 4.170 -0.007 0.000 0.285 203 I C -1.609 174.453 176.117 -0.091 0.000 1.080 203 I CA -1.488 59.775 61.300 -0.063 0.000 1.404 203 I CB 0.193 38.169 38.000 -0.040 0.000 1.403 203 I HN 0.226 nan 8.210 nan 0.000 0.539 204 P HA 0.066 nan 4.420 nan 0.000 0.272 204 P C 0.804 178.061 177.300 -0.071 0.000 1.223 204 P CA -0.385 62.606 63.100 -0.182 0.000 0.784 204 P CB 0.857 32.313 31.700 -0.406 0.000 0.923 205 V N 2.139 122.026 119.914 -0.044 0.000 2.229 205 V HA -0.121 3.994 4.120 -0.007 0.000 0.243 205 V C 1.411 177.511 176.094 0.011 0.000 1.042 205 V CA 1.161 63.451 62.300 -0.016 0.000 1.000 205 V CB -0.453 31.360 31.823 -0.018 0.000 0.637 205 V HN 0.427 nan 8.190 nan 0.000 0.446 206 V N 0.876 120.811 119.914 0.034 0.000 2.720 206 V HA 0.265 4.381 4.120 -0.007 0.000 0.307 206 V C 0.169 176.314 176.094 0.084 0.000 1.071 206 V CA 1.210 63.540 62.300 0.050 0.000 1.199 206 V CB 1.000 32.860 31.823 0.061 0.000 0.900 206 V HN 0.552 nan 8.190 nan 0.000 0.494 207 S N 3.516 119.231 115.700 0.025 0.000 2.638 207 S HA 0.969 5.435 4.470 -0.007 0.000 0.274 207 S C -0.383 174.192 174.600 -0.042 0.000 1.157 207 S CA 0.110 58.314 58.200 0.007 0.000 0.826 207 S CB 1.787 64.986 63.200 -0.002 0.000 1.139 207 S HN 1.608 nan 8.310 nan 0.000 0.474 208 G N 0.936 109.695 108.800 -0.068 0.000 2.490 208 G HA2 0.331 4.287 3.960 -0.007 0.000 0.308 208 G HA3 0.331 4.287 3.960 -0.007 0.000 0.308 208 G C -0.579 174.265 174.900 -0.094 0.000 1.286 208 G CA -0.553 44.500 45.100 -0.077 0.000 0.825 208 G HN 0.602 nan 8.290 nan 0.000 0.479 209 K N -0.071 120.281 120.400 -0.081 0.000 2.217 209 K HA 0.122 4.438 4.320 -0.007 0.000 0.202 209 K C 0.243 176.785 176.600 -0.097 0.000 1.051 209 K CA 1.739 57.977 56.287 -0.082 0.000 0.952 209 K CB 0.023 32.493 32.500 -0.050 0.000 0.736 209 K HN 0.602 nan 8.250 nan 0.000 0.453 210 E N -2.900 117.243 120.200 -0.095 0.000 2.411 210 E HA 0.100 4.446 4.350 -0.007 0.000 0.279 210 E C 0.227 176.756 176.600 -0.119 0.000 1.132 210 E CA -0.670 55.675 56.400 -0.091 0.000 0.876 210 E CB -0.287 29.382 29.700 -0.052 0.000 1.335 210 E HN -0.139 nan 8.360 nan 0.000 0.436 211 c N 0.002 118.529 118.600 -0.123 0.000 2.396 211 c HA -0.173 4.393 4.570 -0.007 0.000 0.277 211 c C 2.279 176.257 174.090 -0.188 0.000 1.231 211 c CA 1.674 57.889 56.329 -0.189 0.000 1.775 211 c CB -0.978 41.455 42.510 -0.128 0.000 2.036 211 c HN 0.924 nan 8.230 nan 0.000 0.484 212 E N 1.581 121.698 120.200 -0.138 0.000 2.051 212 E HA -0.228 4.118 4.350 -0.007 0.000 0.192 212 E C 1.995 178.540 176.600 -0.092 0.000 0.991 212 E CA 2.012 58.348 56.400 -0.108 0.000 0.799 212 E CB -0.562 29.120 29.700 -0.031 0.000 0.748 212 E HN 0.708 nan 8.360 nan 0.000 0.449 213 E N -0.257 119.895 120.200 -0.081 0.000 2.106 213 E HA -0.146 4.200 4.350 -0.007 0.000 0.192 213 E C 2.176 178.707 176.600 -0.115 0.000 0.984 213 E CA 1.300 57.652 56.400 -0.079 0.000 0.806 213 E CB -0.185 29.477 29.700 -0.063 0.000 0.750 213 E HN 0.422 nan 8.360 nan 0.000 0.458 214 I N 0.952 121.423 120.570 -0.166 0.000 2.179 214 I HA -0.246 3.919 4.170 -0.007 0.000 0.242 214 I C 2.639 178.634 176.117 -0.204 0.000 1.088 214 I CA 0.898 62.068 61.300 -0.217 0.000 1.357 214 I CB -0.226 37.535 38.000 -0.397 0.000 1.051 214 I HN 0.276 nan 8.210 nan 0.000 0.409 215 I N 0.827 121.272 120.570 -0.208 0.000 2.493 215 I HA -0.252 3.913 4.170 -0.007 0.000 0.254 215 I C 2.513 178.561 176.117 -0.115 0.000 1.160 215 I CA 1.304 62.510 61.300 -0.157 0.000 1.445 215 I CB -0.166 37.750 38.000 -0.140 0.000 1.086 215 I HN 0.156 nan 8.210 nan 0.000 0.433 216 R N 0.505 120.936 120.500 -0.115 0.000 2.276 216 R HA -0.054 4.281 4.340 -0.007 0.000 0.203 216 R C 1.284 177.531 176.300 -0.088 0.000 1.017 216 R CA 0.592 56.630 56.100 -0.104 0.000 1.010 216 R CB -0.023 30.209 30.300 -0.114 0.000 0.900 216 R HN 0.351 nan 8.270 nan 0.000 0.469 217 K N -0.750 119.598 120.400 -0.086 0.000 2.397 217 K HA 0.156 4.471 4.320 -0.007 0.000 0.202 217 K C 0.713 177.280 176.600 -0.055 0.000 1.022 217 K CA 0.395 56.642 56.287 -0.067 0.000 1.141 217 K CB 1.343 33.804 32.500 -0.065 0.000 0.857 217 K HN 0.274 nan 8.250 nan 0.000 0.514 218 G N 0.727 109.491 108.800 -0.059 0.000 2.238 218 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.217 218 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.217 218 G C 0.464 175.344 174.900 -0.032 0.000 0.996 218 G CA -0.420 44.656 45.100 -0.041 0.000 0.632 218 G HN 0.385 nan 8.290 nan 0.000 0.503 219 G N 1.309 110.081 108.800 -0.048 0.000 2.563 219 G HA2 0.454 4.410 3.960 -0.007 0.000 0.295 219 G HA3 0.454 4.410 3.960 -0.007 0.000 0.295 219 G C 0.799 175.673 174.900 -0.042 0.000 0.874 219 G CA 0.720 45.809 45.100 -0.018 0.000 1.642 219 G HN 0.723 nan 8.290 nan 0.000 0.483 220 E N 1.265 121.469 120.200 0.005 0.000 2.476 220 E HA -0.009 4.337 4.350 -0.007 0.000 0.199 220 E C 0.814 177.430 176.600 0.027 0.000 1.021 220 E CA 0.009 56.408 56.400 -0.001 0.000 0.907 220 E CB 0.129 29.825 29.700 -0.006 0.000 0.974 220 E HN 0.475 nan 8.360 nan 0.000 0.489 221 T N -0.536 114.054 114.554 0.061 0.000 2.875 221 T HA 0.374 4.720 4.350 -0.007 0.000 0.284 221 T C 0.100 174.862 174.700 0.103 0.000 0.995 221 T CA -0.788 61.344 62.100 0.053 0.000 1.060 221 T CB 1.796 70.643 68.868 -0.034 0.000 0.967 221 T HN -0.159 nan 8.240 nan 0.000 0.476 222 S N 3.143 118.896 115.700 0.088 0.000 2.422 222 S HA 0.404 4.870 4.470 -0.007 0.000 0.283 222 S C 0.203 174.788 174.600 -0.025 0.000 1.163 222 S CA -0.667 57.567 58.200 0.058 0.000 1.054 222 S CB -0.414 62.899 63.200 0.188 0.000 0.967 222 S HN 0.912 nan 8.310 nan 0.000 0.499 223 E N 2.339 122.362 120.200 -0.294 0.000 2.315 223 E HA 0.352 4.697 4.350 -0.007 0.000 0.256 223 E C -1.017 175.295 176.600 -0.480 0.000 1.148 223 E CA -1.077 55.129 56.400 -0.323 0.000 0.898 223 E CB 0.673 30.289 29.700 -0.141 0.000 1.708 223 E HN 0.417 nan 8.360 nan 0.000 0.473 224 M N 1.610 121.092 119.600 -0.197 0.000 2.185 224 M HA 0.352 4.828 4.480 -0.007 0.000 0.357 224 M C -1.802 174.349 176.300 -0.248 0.000 1.260 224 M CA -0.167 55.083 55.300 -0.083 0.000 1.124 224 M CB 0.166 32.787 32.600 0.034 0.000 1.600 224 M HN 0.583 nan 8.290 nan 0.000 0.467 225 Y N 3.414 123.664 120.300 -0.083 0.000 2.633 225 Y HA 0.604 5.149 4.550 -0.007 0.000 0.339 225 Y C -0.924 174.936 175.900 -0.067 0.000 1.045 225 Y CA -0.934 57.118 58.100 -0.081 0.000 1.098 225 Y CB 1.530 39.929 38.460 -0.102 0.000 1.296 225 Y HN 0.611 nan 8.280 nan 0.000 0.494 226 L N 3.705 124.988 121.223 0.099 0.000 2.307 226 L HA 0.705 5.041 4.340 -0.007 0.000 0.284 226 L C -0.820 176.011 176.870 -0.064 0.000 1.023 226 L CA -0.782 54.055 54.840 -0.005 0.000 0.810 226 L CB 0.850 42.900 42.059 -0.014 0.000 1.231 226 L HN 0.533 nan 8.230 nan 0.000 0.423 227 I N 1.245 121.682 120.570 -0.222 0.000 2.769 227 I HA 0.581 4.747 4.170 -0.007 0.000 0.298 227 I C -1.075 174.793 176.117 -0.416 0.000 1.128 227 I CA -0.792 60.339 61.300 -0.281 0.000 1.031 227 I CB 2.152 39.982 38.000 -0.282 0.000 1.235 227 I HN 0.712 nan 8.210 nan 0.000 0.423 228 Q N 5.506 125.153 119.800 -0.255 0.000 2.607 228 Q HA 0.453 4.789 4.340 -0.007 0.000 0.247 228 Q C -2.297 173.618 176.000 -0.141 0.000 1.033 228 Q CA -1.712 53.970 55.803 -0.200 0.000 0.769 228 Q CB 1.659 30.334 28.738 -0.105 0.000 1.169 228 Q HN 0.497 nan 8.270 nan 0.000 0.508 229 P HA -0.167 nan 4.420 nan 0.000 0.214 229 P C -0.339 176.946 177.300 -0.024 0.000 1.169 229 P CA 1.415 64.481 63.100 -0.056 0.000 0.908 229 P CB 0.266 31.977 31.700 0.018 0.000 0.791 230 D N -3.163 117.236 120.400 -0.001 0.000 2.575 230 D HA 0.197 4.833 4.640 -0.007 0.000 0.236 230 D C 0.867 177.170 176.300 0.005 0.000 1.075 230 D CA -0.490 53.513 54.000 0.006 0.000 0.860 230 D CB 1.092 41.906 40.800 0.022 0.000 1.475 230 D HN -0.187 nan 8.370 nan 0.000 0.474 231 S N 1.195 116.895 115.700 0.001 0.000 2.469 231 S HA -0.195 4.271 4.470 -0.007 0.000 0.238 231 S C 1.851 176.458 174.600 0.012 0.000 0.998 231 S CA 1.248 59.449 58.200 0.002 0.000 0.957 231 S CB -0.582 62.618 63.200 -0.001 0.000 0.764 231 S HN 0.486 nan 8.310 nan 0.000 0.514 232 S N 1.496 117.207 115.700 0.019 0.000 2.357 232 S HA 0.039 4.505 4.470 -0.007 0.000 0.221 232 S C 0.812 175.432 174.600 0.033 0.000 1.031 232 S CA 0.490 58.705 58.200 0.024 0.000 0.982 232 S CB -0.953 62.263 63.200 0.026 0.000 0.853 232 S HN 0.353 nan 8.310 nan 0.000 0.458 233 V N 4.073 124.015 119.914 0.046 0.000 2.686 233 V HA 0.299 4.415 4.120 -0.007 0.000 0.295 233 V C 0.330 176.465 176.094 0.067 0.000 1.057 233 V CA -1.201 61.139 62.300 0.067 0.000 1.012 233 V CB 0.996 32.880 31.823 0.102 0.000 1.006 233 V HN 0.596 nan 8.190 nan 0.000 0.477 234 K N 3.026 123.473 120.400 0.077 0.000 2.355 234 K HA 0.342 4.657 4.320 -0.007 0.000 0.270 234 K C -2.699 173.956 176.600 0.092 0.000 1.003 234 K CA -1.311 55.017 56.287 0.068 0.000 0.957 234 K CB -0.257 32.281 32.500 0.063 0.000 0.939 234 K HN 0.326 nan 8.250 nan 0.000 0.482 235 P HA -0.043 nan 4.420 nan 0.000 0.267 235 P C -1.407 175.912 177.300 0.031 0.000 1.200 235 P CA 0.193 63.258 63.100 -0.059 0.000 0.772 235 P CB 0.092 31.756 31.700 -0.059 0.000 0.855 236 Y N -1.044 119.251 120.300 -0.008 0.000 2.562 236 Y HA 0.626 5.172 4.550 -0.007 0.000 0.345 236 Y C -0.164 175.727 175.900 -0.016 0.000 1.045 236 Y CA -1.748 56.341 58.100 -0.018 0.000 1.028 236 Y CB 1.143 39.587 38.460 -0.027 0.000 1.297 236 Y HN 0.136 nan 8.280 nan 0.000 0.463 237 R N 1.501 122.113 120.500 0.186 0.000 2.594 237 R HA 0.660 4.995 4.340 -0.007 0.000 0.272 237 R C -1.097 175.288 176.300 0.141 0.000 1.074 237 R CA -0.647 55.511 56.100 0.097 0.000 1.105 237 R CB 1.403 31.721 30.300 0.030 0.000 1.008 237 R HN 0.656 nan 8.270 nan 0.000 0.472 238 V N 2.268 122.248 119.914 0.111 0.000 3.242 238 V HA 0.270 4.385 4.120 -0.007 0.000 0.298 238 V C -1.905 174.314 176.094 0.208 0.000 1.352 238 V CA -0.850 61.544 62.300 0.156 0.000 1.052 238 V CB 2.274 34.228 31.823 0.220 0.000 1.101 238 V HN 0.698 nan 8.190 nan 0.000 0.446 239 Y N 2.717 123.146 120.300 0.214 0.000 2.342 239 Y HA 0.667 5.213 4.550 -0.007 0.000 0.334 239 Y C -0.141 175.911 175.900 0.253 0.000 1.067 239 Y CA -0.285 57.964 58.100 0.248 0.000 1.128 239 Y CB 1.441 40.077 38.460 0.294 0.000 1.200 239 Y HN 0.721 nan 8.280 nan 0.000 0.464 240 c N 5.636 124.081 118.600 -0.258 0.000 2.345 240 c HA 0.252 4.818 4.570 -0.007 0.000 0.323 240 c C -0.599 173.455 174.090 -0.059 0.000 1.276 240 c CA -1.017 55.268 56.329 -0.072 0.000 1.543 240 c CB 0.479 42.872 42.510 -0.194 0.000 2.211 240 c HN 0.737 nan 8.230 nan 0.000 0.493 241 D N 3.934 124.456 120.400 0.202 0.000 2.380 241 D HA 0.240 4.876 4.640 -0.007 0.000 0.230 241 D C 0.449 176.885 176.300 0.228 0.000 1.154 241 D CA -0.165 53.999 54.000 0.273 0.000 0.859 241 D CB 0.801 41.792 40.800 0.317 0.000 1.045 241 D HN 0.410 nan 8.370 nan 0.000 0.495 242 M N 2.699 122.381 119.600 0.137 0.000 2.371 242 M HA 0.145 4.621 4.480 -0.007 0.000 0.246 242 M C 0.664 177.033 176.300 0.115 0.000 1.103 242 M CA 0.104 55.458 55.300 0.091 0.000 1.010 242 M CB -0.451 32.157 32.600 0.014 0.000 1.457 242 M HN 0.357 nan 8.290 nan 0.000 0.486 243 N N -0.116 118.670 118.700 0.143 0.000 2.545 243 N HA 0.035 4.771 4.740 -0.007 0.000 0.190 243 N C 0.002 175.588 175.510 0.126 0.000 1.043 243 N CA 0.151 53.269 53.050 0.114 0.000 0.879 243 N CB 0.457 38.999 38.487 0.092 0.000 1.210 243 N HN 0.102 nan 8.380 nan 0.000 0.437 244 T N 2.533 117.168 114.554 0.135 0.000 2.829 244 T HA 0.003 4.349 4.350 -0.007 0.000 0.293 244 T C -0.361 174.457 174.700 0.197 0.000 0.970 244 T CA 0.354 62.497 62.100 0.072 0.000 1.168 244 T CB 0.137 68.957 68.868 -0.081 0.000 0.911 244 T HN 0.204 nan 8.240 nan 0.000 0.535 245 E N 3.775 124.066 120.200 0.152 0.000 2.246 245 E HA -0.316 4.030 4.350 -0.007 0.000 0.173 245 E C 0.333 177.145 176.600 0.354 0.000 1.532 245 E CA -0.041 56.503 56.400 0.240 0.000 0.672 245 E CB -1.244 28.614 29.700 0.264 0.000 1.078 245 E HN 0.768 nan 8.360 nan 0.000 0.338 246 N N -1.714 117.109 118.700 0.204 0.000 2.778 246 N HA -0.231 4.505 4.740 -0.007 0.000 0.249 246 N C 0.713 176.296 175.510 0.122 0.000 1.069 246 N CA 1.548 54.679 53.050 0.135 0.000 0.831 246 N CB -1.571 36.972 38.487 0.095 0.000 1.142 246 N HN 0.912 nan 8.380 nan 0.000 0.573 247 G N -0.736 108.210 108.800 0.244 0.000 2.774 247 G HA2 0.169 4.125 3.960 -0.007 0.000 0.279 247 G HA3 0.169 4.125 3.960 -0.007 0.000 0.279 247 G C 0.835 175.694 174.900 -0.067 0.000 1.372 247 G CA 1.110 46.335 45.100 0.208 0.000 0.913 247 G HN 1.465 nan 8.290 nan 0.000 0.562 248 G N -2.851 105.896 108.800 -0.088 0.000 2.130 248 G HA2 -0.118 3.838 3.960 -0.007 0.000 0.216 248 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.216 248 G C 0.140 174.847 174.900 -0.322 0.000 0.999 248 G CA 0.723 45.684 45.100 -0.232 0.000 0.686 248 G HN 1.400 nan 8.290 nan 0.000 0.515 249 W N 1.005 122.313 121.300 0.013 0.000 2.338 249 W HA 0.598 5.254 4.660 -0.007 0.000 0.307 249 W C 0.533 177.079 176.519 0.045 0.000 1.167 249 W CA -0.499 56.867 57.345 0.036 0.000 1.208 249 W CB 1.246 30.732 29.460 0.044 0.000 1.228 249 W HN 0.044 nan 8.180 nan 0.000 0.499 250 T N 3.384 118.089 114.554 0.252 0.000 2.743 250 T HA 0.267 4.613 4.350 -0.007 0.000 0.293 250 T C -0.043 174.809 174.700 0.253 0.000 0.945 250 T CA -0.565 61.659 62.100 0.206 0.000 1.030 250 T CB 0.603 69.553 68.868 0.137 0.000 0.912 250 T HN 0.064 nan 8.240 nan 0.000 0.483 251 V N 5.899 125.981 119.914 0.281 0.000 2.488 251 V HA 0.200 4.316 4.120 -0.007 0.000 0.277 251 V C 1.373 177.542 176.094 0.124 0.000 1.046 251 V CA -0.013 62.407 62.300 0.200 0.000 0.986 251 V CB 0.478 32.453 31.823 0.254 0.000 0.989 251 V HN 0.904 nan 8.190 nan 0.000 0.475 252 I N 0.903 121.454 120.570 -0.032 0.000 4.181 252 I HA 0.421 4.587 4.170 -0.007 0.000 0.331 252 I C 0.473 176.355 176.117 -0.392 0.000 1.312 252 I CA 0.416 61.619 61.300 -0.162 0.000 1.146 252 I CB 0.601 38.516 38.000 -0.142 0.000 1.074 252 I HN 0.558 nan 8.210 nan 0.000 0.402 253 Q N 2.161 121.772 119.800 -0.315 0.000 2.320 253 Q HA 0.393 4.728 4.340 -0.007 0.000 0.272 253 Q C -2.119 173.746 176.000 -0.225 0.000 1.023 253 Q CA -0.354 55.349 55.803 -0.166 0.000 0.855 253 Q CB 2.713 31.590 28.738 0.233 0.000 1.367 253 Q HN 0.412 nan 8.270 nan 0.000 0.406 254 N N 2.042 120.611 118.700 -0.220 0.000 2.455 254 N HA 0.459 5.194 4.740 -0.007 0.000 0.285 254 N C -1.818 173.620 175.510 -0.121 0.000 1.080 254 N CA -0.350 52.585 53.050 -0.193 0.000 0.932 254 N CB 1.161 39.484 38.487 -0.272 0.000 1.610 254 N HN 0.413 nan 8.380 nan 0.000 0.493 255 R N 1.984 122.390 120.500 -0.158 0.000 2.686 255 R HA 0.439 4.775 4.340 -0.007 0.000 0.286 255 R C -0.020 176.186 176.300 -0.157 0.000 0.969 255 R CA -0.410 55.572 56.100 -0.196 0.000 0.898 255 R CB 1.543 31.724 30.300 -0.198 0.000 1.183 255 R HN 0.913 nan 8.270 nan 0.000 0.456 256 Q N -0.500 119.153 119.800 -0.245 0.000 1.692 256 Q HA 0.033 4.369 4.340 -0.007 0.000 0.181 256 Q C -0.534 175.297 176.000 -0.282 0.000 0.663 256 Q CA 0.285 55.969 55.803 -0.200 0.000 0.747 256 Q CB 0.466 29.114 28.738 -0.149 0.000 1.202 256 Q HN 0.510 nan 8.270 nan 0.000 0.392 257 D N -0.628 119.460 120.400 -0.521 0.000 2.480 257 D HA 0.202 4.838 4.640 -0.007 0.000 0.276 257 D C 1.088 177.087 176.300 -0.503 0.000 1.294 257 D CA 0.615 54.402 54.000 -0.355 0.000 0.829 257 D CB 0.405 41.171 40.800 -0.057 0.000 1.242 257 D HN 0.408 nan 8.370 nan 0.000 0.513 258 G N 0.757 108.991 108.800 -0.944 0.000 2.143 258 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.248 258 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.248 258 G C 1.153 176.014 174.900 -0.065 0.000 0.991 258 G CA 0.898 45.732 45.100 -0.443 0.000 0.689 258 G HN 0.818 nan 8.290 nan 0.000 0.522 259 S N -1.944 113.723 115.700 -0.054 0.000 2.453 259 S HA 0.383 4.849 4.470 -0.007 0.000 0.231 259 S C 0.908 175.554 174.600 0.078 0.000 1.005 259 S CA 1.011 59.227 58.200 0.027 0.000 0.949 259 S CB 0.566 63.780 63.200 0.023 0.000 0.774 259 S HN 0.938 nan 8.310 nan 0.000 0.510 260 V N 2.117 122.114 119.914 0.139 0.000 2.628 260 V HA 0.439 4.555 4.120 -0.007 0.000 0.306 260 V C -0.661 175.605 176.094 0.285 0.000 1.045 260 V CA -1.069 61.360 62.300 0.216 0.000 0.905 260 V CB 1.810 33.826 31.823 0.322 0.000 0.997 260 V HN 0.221 nan 8.190 nan 0.000 0.436 261 D N 1.606 122.093 120.400 0.145 0.000 2.308 261 D HA 0.265 4.900 4.640 -0.007 0.000 0.251 261 D C -0.117 176.185 176.300 0.004 0.000 1.127 261 D CA 0.103 54.161 54.000 0.095 0.000 0.876 261 D CB 1.084 41.867 40.800 -0.028 0.000 1.176 261 D HN 0.352 nan 8.370 nan 0.000 0.446 262 F N 1.019 120.966 119.950 -0.006 0.000 2.682 262 F HA 0.307 4.829 4.527 -0.008 0.000 0.308 262 F C 1.809 177.649 175.800 0.067 0.000 1.093 262 F CA -0.339 57.685 58.000 0.041 0.000 1.244 262 F CB 0.925 40.058 39.000 0.222 0.000 1.052 262 F HN 0.469 nan 8.300 nan 0.000 0.573 263 G N 2.050 110.953 108.800 0.170 0.000 3.506 263 G HA2 0.331 4.286 3.960 -0.007 0.000 0.268 263 G HA3 0.331 4.286 3.960 -0.007 0.000 0.268 263 G C 0.279 175.350 174.900 0.286 0.000 0.959 263 G CA -0.371 44.878 45.100 0.248 0.000 1.823 263 G HN 0.049 nan 8.290 nan 0.000 0.615 264 R N 0.444 121.050 120.500 0.175 0.000 2.875 264 R HA 0.483 4.818 4.340 -0.007 0.000 0.251 264 R C 0.025 176.366 176.300 0.067 0.000 1.123 264 R CA -1.028 55.080 56.100 0.013 0.000 1.064 264 R CB 1.432 31.418 30.300 -0.524 0.000 1.205 264 R HN 0.109 nan 8.270 nan 0.000 0.503 265 K N 0.474 120.810 120.400 -0.107 0.000 2.233 265 K HA -0.037 4.279 4.320 -0.007 0.000 0.239 265 K C 1.143 177.850 176.600 0.178 0.000 1.064 265 K CA -0.251 55.945 56.287 -0.153 0.000 0.884 265 K CB 0.339 32.764 32.500 -0.125 0.000 1.166 265 K HN 0.653 nan 8.250 nan 0.000 0.512 266 W N 1.546 122.861 121.300 0.026 0.000 2.355 266 W HA -0.230 4.425 4.660 -0.008 0.000 0.309 266 W C 1.345 177.966 176.519 0.170 0.000 1.206 266 W CA 2.083 59.520 57.345 0.154 0.000 1.284 266 W CB -0.239 29.286 29.460 0.108 0.000 1.145 266 W HN 0.722 nan 8.180 nan 0.000 0.502 267 D N -0.298 120.270 120.400 0.279 0.000 2.116 267 D HA -0.190 4.445 4.640 -0.007 0.000 0.193 267 D C -0.843 175.492 176.300 0.058 0.000 0.998 267 D CA 2.073 56.167 54.000 0.156 0.000 0.836 267 D CB -1.071 39.819 40.800 0.149 0.000 0.951 267 D HN 0.035 nan 8.370 nan 0.000 0.449 268 P HA -0.089 nan 4.420 nan 0.000 0.219 268 P C 0.631 178.007 177.300 0.127 0.000 1.150 268 P CA 0.938 64.056 63.100 0.032 0.000 0.814 268 P CB -0.049 31.572 31.700 -0.133 0.000 0.787 269 Y N -0.091 120.243 120.300 0.057 0.000 2.457 269 Y HA -0.054 4.492 4.550 -0.008 0.000 0.292 269 Y C 2.373 178.180 175.900 -0.156 0.000 1.125 269 Y CA 1.161 59.263 58.100 0.004 0.000 1.254 269 Y CB -0.298 38.017 38.460 -0.243 0.000 1.012 269 Y HN -0.111 nan 8.280 nan 0.000 0.555 270 K N -0.275 120.044 120.400 -0.135 0.000 2.076 270 K HA -0.128 4.187 4.320 -0.007 0.000 0.204 270 K C 1.637 178.181 176.600 -0.093 0.000 1.051 270 K CA 1.197 57.358 56.287 -0.210 0.000 0.949 270 K CB 0.178 32.600 32.500 -0.130 0.000 0.726 270 K HN 0.167 nan 8.250 nan 0.000 0.443 271 Q N -0.124 119.660 119.800 -0.025 0.000 2.302 271 Q HA 0.178 4.514 4.340 -0.007 0.000 0.202 271 Q C 0.722 176.682 176.000 -0.066 0.000 0.936 271 Q CA 0.929 56.709 55.803 -0.037 0.000 0.886 271 Q CB 0.785 29.522 28.738 -0.002 0.000 0.986 271 Q HN 0.451 nan 8.270 nan 0.000 0.487 272 G N 1.310 110.112 108.800 0.004 0.000 2.587 272 G HA2 0.101 4.057 3.960 -0.007 0.000 0.686 272 G HA3 0.101 4.057 3.960 -0.007 0.000 0.686 272 G C -0.900 174.013 174.900 0.022 0.000 1.236 272 G CA -0.507 44.545 45.100 -0.079 0.000 0.820 272 G HN 0.258 nan 8.290 nan 0.000 0.645 273 F N -1.515 118.404 119.950 -0.053 0.000 2.807 273 F HA 0.910 5.434 4.527 -0.006 0.000 0.316 273 F C 0.614 176.381 175.800 -0.055 0.000 1.162 273 F CA 0.000 57.937 58.000 -0.106 0.000 0.910 273 F CB 0.965 39.832 39.000 -0.222 0.000 1.314 273 F HN 2.551 nan 8.300 nan 0.000 0.454 274 G N 1.369 110.307 108.800 0.230 0.000 2.447 274 G HA2 0.092 4.048 3.960 -0.007 0.000 0.220 274 G HA3 0.092 4.048 3.960 -0.007 0.000 0.220 274 G C -2.175 172.785 174.900 0.100 0.000 1.261 274 G CA -0.766 44.450 45.100 0.193 0.000 1.000 274 G HN 1.018 nan 8.290 nan 0.000 0.515 275 N N 0.288 119.061 118.700 0.122 0.000 2.442 275 N HA 0.429 5.165 4.740 -0.007 0.000 0.274 275 N C 1.331 176.838 175.510 -0.006 0.000 1.002 275 N CA -0.155 52.917 53.050 0.036 0.000 0.910 275 N CB 2.015 40.536 38.487 0.055 0.000 1.244 275 N HN 0.394 nan 8.380 nan 0.000 0.492 276 V N 0.981 120.746 119.914 -0.248 0.000 2.261 276 V HA -0.051 4.064 4.120 -0.007 0.000 0.246 276 V C 1.066 177.133 176.094 -0.045 0.000 1.047 276 V CA 1.796 63.793 62.300 -0.505 0.000 1.015 276 V CB -0.338 31.197 31.823 -0.480 0.000 0.642 276 V HN 0.800 nan 8.190 nan 0.000 0.446 277 A N -0.972 121.858 122.820 0.017 0.000 2.593 277 A HA 0.757 5.073 4.320 -0.007 0.000 0.290 277 A C -0.360 177.257 177.584 0.056 0.000 1.126 277 A CA 0.196 52.293 52.037 0.101 0.000 0.695 277 A CB 1.798 20.926 19.000 0.214 0.000 1.290 277 A HN 0.323 nan 8.150 nan 0.000 0.414 278 T N -1.332 113.256 114.554 0.057 0.000 2.883 278 T HA 0.605 4.951 4.350 -0.007 0.000 0.296 278 T C -0.651 174.053 174.700 0.008 0.000 1.117 278 T CA -0.898 61.215 62.100 0.022 0.000 1.006 278 T CB 1.003 69.876 68.868 0.008 0.000 1.191 278 T HN 0.535 nan 8.240 nan 0.000 0.508 279 N N 1.647 120.331 118.700 -0.026 0.000 2.497 279 N HA 0.431 5.166 4.740 -0.007 0.000 0.271 279 N C 0.128 175.584 175.510 -0.089 0.000 1.142 279 N CA -0.235 52.769 53.050 -0.076 0.000 0.965 279 N CB 0.765 39.205 38.487 -0.079 0.000 1.077 279 N HN 0.848 nan 8.380 nan 0.000 0.462 280 T N -1.134 113.328 114.554 -0.154 0.000 2.875 280 T HA 0.211 4.557 4.350 -0.007 0.000 0.284 280 T C -0.158 174.462 174.700 -0.135 0.000 0.995 280 T CA -0.991 61.034 62.100 -0.125 0.000 1.060 280 T CB 0.745 69.540 68.868 -0.121 0.000 0.967 280 T HN 0.331 nan 8.240 nan 0.000 0.476 281 D N 2.353 122.706 120.400 -0.077 0.000 6.610 281 D HA -0.041 4.594 4.640 -0.007 0.000 0.176 281 D C 1.308 177.562 176.300 -0.077 0.000 1.245 281 D CA 2.074 56.038 54.000 -0.061 0.000 0.811 281 D CB -1.286 39.492 40.800 -0.037 0.000 1.423 281 D HN 1.293 nan 8.370 nan 0.000 0.787 282 G N 1.744 110.496 108.800 -0.079 0.000 2.342 282 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.267 282 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.267 282 G C -0.166 174.669 174.900 -0.109 0.000 0.922 282 G CA 0.168 45.222 45.100 -0.077 0.000 1.342 282 G HN 0.375 nan 8.290 nan 0.000 0.430 283 K N 0.153 120.451 120.400 -0.170 0.000 2.523 283 K HA 0.208 4.524 4.320 -0.007 0.000 0.257 283 K C 1.106 177.571 176.600 -0.225 0.000 0.932 283 K CA -0.403 55.731 56.287 -0.255 0.000 0.812 283 K CB 1.138 33.300 32.500 -0.563 0.000 1.326 283 K HN 0.490 nan 8.250 nan 0.000 0.433 284 N N 0.636 119.267 118.700 -0.114 0.000 2.521 284 N HA -0.087 4.648 4.740 -0.007 0.000 0.188 284 N C -0.121 175.401 175.510 0.021 0.000 1.146 284 N CA 0.263 53.295 53.050 -0.030 0.000 0.893 284 N CB -0.101 38.401 38.487 0.025 0.000 0.975 284 N HN 0.473 nan 8.380 nan 0.000 0.451 285 Y N -1.216 119.068 120.300 -0.027 0.000 2.485 285 Y HA 0.587 5.133 4.550 -0.007 0.000 0.345 285 Y C -0.834 175.054 175.900 -0.020 0.000 0.998 285 Y CA -2.107 55.968 58.100 -0.042 0.000 1.059 285 Y CB 0.670 39.089 38.460 -0.067 0.000 1.234 285 Y HN -0.142 nan 8.280 nan 0.000 0.461 286 c N 3.658 122.341 118.600 0.138 0.000 2.252 286 c HA 0.430 4.996 4.570 -0.007 0.000 0.342 286 c C 1.567 175.817 174.090 0.267 0.000 1.110 286 c CA 0.264 56.655 56.329 0.103 0.000 1.581 286 c CB -0.714 41.850 42.510 0.089 0.000 2.087 286 c HN 1.149 nan 8.230 nan 0.000 0.500 287 G N 2.855 111.800 108.800 0.241 0.000 3.042 287 G HA2 0.251 4.206 3.960 -0.007 0.000 0.212 287 G HA3 0.251 4.206 3.960 -0.007 0.000 0.212 287 G C 0.300 175.447 174.900 0.411 0.000 1.166 287 G CA 0.196 45.544 45.100 0.412 0.000 0.767 287 G HN 0.641 nan 8.290 nan 0.000 0.546 288 L N 1.258 122.638 121.223 0.261 0.000 2.362 288 L HA 0.438 4.774 4.340 -0.007 0.000 0.271 288 L C -2.311 174.503 176.870 -0.092 0.000 1.002 288 L CA -2.380 52.507 54.840 0.077 0.000 0.818 288 L CB 3.023 45.090 42.059 0.012 0.000 1.298 288 L HN -0.135 nan 8.230 nan 0.000 0.420 289 P HA 0.190 nan 4.420 nan 0.000 0.282 289 P C -0.465 176.765 177.300 -0.118 0.000 1.249 289 P CA -0.138 62.664 63.100 -0.496 0.000 0.806 289 P CB 1.713 32.876 31.700 -0.895 0.000 0.984 290 G N 1.900 110.735 108.800 0.059 0.000 2.557 290 G HA2 0.281 4.236 3.960 -0.007 0.000 0.302 290 G HA3 0.281 4.236 3.960 -0.007 0.000 0.302 290 G C -0.693 174.328 174.900 0.202 0.000 1.311 290 G CA -0.641 44.521 45.100 0.102 0.000 1.030 290 G HN 0.464 nan 8.290 nan 0.000 0.509 291 E N -0.207 120.109 120.200 0.192 0.000 2.229 291 E HA 0.440 4.785 4.350 -0.007 0.000 0.283 291 E C -1.219 175.640 176.600 0.432 0.000 1.030 291 E CA 0.006 56.553 56.400 0.245 0.000 0.836 291 E CB 1.210 31.047 29.700 0.229 0.000 1.068 291 E HN 0.503 nan 8.360 nan 0.000 0.401 292 Y N 0.236 120.690 120.300 0.256 0.000 2.677 292 Y HA 0.444 4.989 4.550 -0.008 0.000 0.334 292 Y C -1.975 173.956 175.900 0.052 0.000 1.196 292 Y CA -1.424 56.720 58.100 0.074 0.000 1.059 292 Y CB 1.087 39.520 38.460 -0.045 0.000 1.315 292 Y HN 0.576 nan 8.280 nan 0.000 0.455 293 W N 5.585 126.562 121.300 -0.538 0.000 2.475 293 W HA 0.366 5.022 4.660 -0.006 0.000 0.320 293 W C -0.385 175.921 176.519 -0.355 0.000 1.022 293 W CA -1.026 55.964 57.345 -0.591 0.000 1.240 293 W CB 2.193 30.879 29.460 -1.290 0.000 1.328 293 W HN 0.904 nan 8.180 nan 0.000 0.439 294 L N 5.460 126.352 121.223 -0.552 0.000 2.079 294 L HA 0.126 4.462 4.340 -0.007 0.000 0.210 294 L C 0.858 177.450 176.870 -0.464 0.000 1.081 294 L CA 2.638 57.266 54.840 -0.353 0.000 0.752 294 L CB -0.679 41.213 42.059 -0.279 0.000 0.896 294 L HN 0.683 nan 8.230 nan 0.000 0.433 295 G N -1.450 106.937 108.800 -0.688 0.000 3.326 295 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.681 295 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.681 295 G C 0.137 174.826 174.900 -0.350 0.000 1.255 295 G CA -0.056 44.865 45.100 -0.298 0.000 0.976 295 G HN 0.321 nan 8.290 nan 0.000 0.563 296 N N 0.799 119.318 118.700 -0.302 0.000 2.037 296 N HA -0.212 4.524 4.740 -0.007 0.000 0.196 296 N C 1.636 176.845 175.510 -0.501 0.000 1.034 296 N CA 1.778 54.403 53.050 -0.709 0.000 0.861 296 N CB -0.068 37.336 38.487 -1.805 0.000 1.039 296 N HN 0.627 nan 8.380 nan 0.000 0.427 297 D N 0.929 121.161 120.400 -0.281 0.000 2.127 297 D HA -0.163 4.473 4.640 -0.007 0.000 0.190 297 D C 1.795 178.057 176.300 -0.064 0.000 1.000 297 D CA 1.309 55.298 54.000 -0.018 0.000 0.839 297 D CB -0.197 40.612 40.800 0.017 0.000 0.955 297 D HN 0.332 nan 8.370 nan 0.000 0.446 298 K N 0.173 120.479 120.400 -0.157 0.000 2.097 298 K HA -0.073 4.243 4.320 -0.007 0.000 0.206 298 K C 2.390 178.932 176.600 -0.098 0.000 1.049 298 K CA 0.662 56.858 56.287 -0.151 0.000 0.933 298 K CB -0.090 32.198 32.500 -0.353 0.000 0.717 298 K HN 0.227 nan 8.250 nan 0.000 0.442 299 I N 0.633 121.105 120.570 -0.164 0.000 2.252 299 I HA -0.262 3.904 4.170 -0.007 0.000 0.245 299 I C 2.697 178.765 176.117 -0.083 0.000 1.102 299 I CA 0.893 62.119 61.300 -0.123 0.000 1.385 299 I CB -0.337 37.563 38.000 -0.166 0.000 1.064 299 I HN 0.165 nan 8.210 nan 0.000 0.414 300 S N 0.331 116.004 115.700 -0.045 0.000 2.368 300 S HA -0.267 4.199 4.470 -0.007 0.000 0.225 300 S C 2.122 176.716 174.600 -0.009 0.000 1.030 300 S CA 1.584 59.791 58.200 0.012 0.000 0.999 300 S CB -0.257 63.037 63.200 0.157 0.000 0.844 300 S HN 0.400 nan 8.310 nan 0.000 0.459 301 Q N 0.682 120.488 119.800 0.009 0.000 2.084 301 Q HA -0.059 4.276 4.340 -0.007 0.000 0.202 301 Q C 2.263 178.265 176.000 0.003 0.000 0.978 301 Q CA 1.584 57.398 55.803 0.018 0.000 0.844 301 Q CB -0.526 28.238 28.738 0.044 0.000 0.898 301 Q HN 0.646 nan 8.270 nan 0.000 0.426 302 L N 0.516 121.742 121.223 0.004 0.000 1.994 302 L HA -0.191 4.145 4.340 -0.007 0.000 0.208 302 L C 2.750 179.595 176.870 -0.042 0.000 1.071 302 L CA 1.957 56.798 54.840 0.001 0.000 0.745 302 L CB -1.089 40.989 42.059 0.030 0.000 0.892 302 L HN 0.344 nan 8.230 nan 0.000 0.431 303 T N -2.524 111.970 114.554 -0.099 0.000 2.833 303 T HA -0.216 4.129 4.350 -0.007 0.000 0.269 303 T C 1.974 176.598 174.700 -0.128 0.000 1.054 303 T CA 1.045 63.042 62.100 -0.171 0.000 1.135 303 T CB -0.263 68.358 68.868 -0.412 0.000 0.869 303 T HN 0.262 nan 8.240 nan 0.000 0.466 304 R N -0.044 120.403 120.500 -0.089 0.000 2.153 304 R HA 0.304 4.640 4.340 -0.007 0.000 0.218 304 R C 2.667 178.945 176.300 -0.036 0.000 1.072 304 R CA 0.812 56.878 56.100 -0.057 0.000 0.990 304 R CB -0.391 29.889 30.300 -0.033 0.000 0.889 304 R HN 0.395 nan 8.270 nan 0.000 0.452 305 M N -0.094 119.488 119.600 -0.030 0.000 2.192 305 M HA -0.176 4.300 4.480 -0.007 0.000 0.256 305 M C 0.902 177.187 176.300 -0.025 0.000 1.076 305 M CA 1.659 56.946 55.300 -0.021 0.000 1.075 305 M CB -0.113 32.475 32.600 -0.019 0.000 1.368 305 M HN 0.348 nan 8.290 nan 0.000 0.406 306 G N -1.455 107.323 108.800 -0.037 0.000 2.320 306 G HA2 0.241 4.197 3.960 -0.007 0.000 0.296 306 G HA3 0.241 4.197 3.960 -0.007 0.000 0.296 306 G C -3.078 171.796 174.900 -0.043 0.000 1.306 306 G CA -1.114 43.964 45.100 -0.036 0.000 0.836 306 G HN -0.093 nan 8.290 nan 0.000 0.517 307 P HA 0.238 nan 4.420 nan 0.000 0.260 307 P C -0.381 176.922 177.300 0.006 0.000 1.185 307 P CA 0.698 63.807 63.100 0.015 0.000 0.763 307 P CB 0.506 32.265 31.700 0.098 0.000 0.776 308 T N 3.065 117.630 114.554 0.019 0.000 2.841 308 T HA 0.367 4.713 4.350 -0.007 0.000 0.283 308 T C -0.049 174.741 174.700 0.149 0.000 1.000 308 T CA -0.694 61.440 62.100 0.057 0.000 0.977 308 T CB 1.634 70.514 68.868 0.020 0.000 0.979 308 T HN 0.439 nan 8.240 nan 0.000 0.446 309 E N 2.329 122.662 120.200 0.223 0.000 2.202 309 E HA 0.680 5.025 4.350 -0.007 0.000 0.272 309 E C -1.259 175.581 176.600 0.401 0.000 0.951 309 E CA -1.094 55.487 56.400 0.301 0.000 0.813 309 E CB 1.546 31.493 29.700 0.411 0.000 1.151 309 E HN 0.338 nan 8.360 nan 0.000 0.398 310 L N 3.358 124.766 121.223 0.308 0.000 2.333 310 L HA 0.435 4.771 4.340 -0.007 0.000 0.280 310 L C -1.758 175.030 176.870 -0.137 0.000 1.004 310 L CA -0.964 53.945 54.840 0.114 0.000 0.820 310 L CB 1.614 43.514 42.059 -0.266 0.000 1.247 310 L HN 0.670 nan 8.230 nan 0.000 0.416 311 L N 6.676 127.723 121.223 -0.292 0.000 2.319 311 L HA 0.630 4.966 4.340 -0.007 0.000 0.281 311 L C -1.165 175.455 176.870 -0.417 0.000 1.005 311 L CA -0.112 54.331 54.840 -0.662 0.000 0.828 311 L CB 1.072 42.413 42.059 -1.197 0.000 1.227 311 L HN 0.580 nan 8.230 nan 0.000 0.415 312 I N 4.621 124.986 120.570 -0.343 0.000 2.354 312 I HA 0.427 4.592 4.170 -0.007 0.000 0.292 312 I C -0.274 175.606 176.117 -0.396 0.000 0.989 312 I CA -0.434 60.692 61.300 -0.291 0.000 1.188 312 I CB 1.541 39.416 38.000 -0.208 0.000 1.342 312 I HN 0.610 nan 8.210 nan 0.000 0.457 313 E N 7.691 127.676 120.200 -0.358 0.000 2.266 313 E HA 0.713 5.058 4.350 -0.007 0.000 0.268 313 E C -0.943 175.456 176.600 -0.335 0.000 0.879 313 E CA -0.852 55.328 56.400 -0.367 0.000 0.762 313 E CB 2.704 32.215 29.700 -0.315 0.000 1.199 313 E HN 0.520 nan 8.360 nan 0.000 0.422 314 M N 0.117 119.492 119.600 -0.374 0.000 2.569 314 M HA 0.615 5.090 4.480 -0.007 0.000 0.279 314 M C -1.431 174.720 176.300 -0.247 0.000 1.253 314 M CA -0.856 54.275 55.300 -0.281 0.000 0.867 314 M CB 2.738 35.168 32.600 -0.283 0.000 1.727 314 M HN 0.440 nan 8.290 nan 0.000 0.467 315 E N 1.458 121.612 120.200 -0.076 0.000 2.331 315 E HA 0.351 4.697 4.350 -0.007 0.000 0.275 315 E C -1.904 174.801 176.600 0.175 0.000 0.895 315 E CA -0.604 55.808 56.400 0.019 0.000 0.753 315 E CB 2.424 32.073 29.700 -0.085 0.000 1.216 315 E HN 0.815 nan 8.360 nan 0.000 0.434 316 D N 1.706 122.324 120.400 0.362 0.000 2.466 316 D HA 0.076 4.712 4.640 -0.007 0.000 0.262 316 D C 0.302 176.682 176.300 0.134 0.000 1.177 316 D CA -0.487 53.738 54.000 0.375 0.000 1.035 316 D CB 0.259 41.233 40.800 0.291 0.000 1.105 316 D HN 0.557 nan 8.370 nan 0.000 0.551 317 W N -0.472 120.927 121.300 0.166 0.000 3.204 317 W HA 0.193 4.849 4.660 -0.006 0.000 0.249 317 W C 1.256 177.802 176.519 0.045 0.000 1.322 317 W CA -0.119 57.236 57.345 0.017 0.000 1.593 317 W CB -0.080 29.324 29.460 -0.094 0.000 1.122 317 W HN 0.271 nan 8.180 nan 0.000 0.710 318 K N -0.514 120.020 120.400 0.223 0.000 2.414 318 K HA 0.318 4.634 4.320 -0.007 0.000 0.204 318 K C 1.445 178.104 176.600 0.099 0.000 1.026 318 K CA 0.479 56.853 56.287 0.146 0.000 1.108 318 K CB 0.808 33.383 32.500 0.124 0.000 0.855 318 K HN 0.035 nan 8.250 nan 0.000 0.517 319 G N 1.508 110.355 108.800 0.078 0.000 2.199 319 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.254 319 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.254 319 G C -0.237 174.703 174.900 0.067 0.000 0.982 319 G CA 0.004 45.132 45.100 0.047 0.000 0.632 319 G HN 0.309 nan 8.290 nan 0.000 0.529 320 D N 0.908 121.392 120.400 0.139 0.000 2.362 320 D HA 0.521 5.156 4.640 -0.007 0.000 0.242 320 D C 0.567 176.949 176.300 0.136 0.000 1.132 320 D CA 0.554 54.664 54.000 0.184 0.000 0.907 320 D CB 0.848 41.850 40.800 0.337 0.000 1.195 320 D HN 0.415 nan 8.370 nan 0.000 0.429 321 K N 0.135 120.525 120.400 -0.016 0.000 2.468 321 K HA 0.559 4.875 4.320 -0.007 0.000 0.252 321 K C -0.934 175.427 176.600 -0.399 0.000 0.932 321 K CA -0.896 55.258 56.287 -0.221 0.000 0.794 321 K CB 2.588 34.989 32.500 -0.166 0.000 1.241 321 K HN 0.291 nan 8.250 nan 0.000 0.428 322 V N -1.114 118.398 119.914 -0.671 0.000 3.114 322 V HA 0.684 4.800 4.120 -0.007 0.000 0.308 322 V C -1.286 174.458 176.094 -0.584 0.000 1.168 322 V CA -1.007 60.887 62.300 -0.678 0.000 1.015 322 V CB 1.907 33.089 31.823 -1.067 0.000 1.050 322 V HN 0.859 nan 8.190 nan 0.000 0.433 323 K N 2.229 122.361 120.400 -0.447 0.000 2.340 323 K HA 0.959 5.274 4.320 -0.007 0.000 0.244 323 K C -0.889 175.490 176.600 -0.369 0.000 0.973 323 K CA -0.511 55.531 56.287 -0.409 0.000 0.828 323 K CB 2.591 34.903 32.500 -0.314 0.000 1.226 323 K HN 1.500 nan 8.250 nan 0.000 0.437 324 A N 2.531 125.131 122.820 -0.366 0.000 2.340 324 A HA 0.354 4.670 4.320 -0.007 0.000 0.297 324 A C -1.554 175.858 177.584 -0.287 0.000 1.195 324 A CA -0.707 51.196 52.037 -0.224 0.000 0.769 324 A CB 0.587 19.526 19.000 -0.101 0.000 1.163 324 A HN 0.750 nan 8.150 nan 0.000 0.472 325 H N 1.368 120.124 119.070 -0.523 0.000 2.472 325 H HA 0.569 5.121 4.556 -0.007 0.000 0.338 325 H C -1.790 173.169 175.328 -0.614 0.000 1.133 325 H CA -0.185 55.609 56.048 -0.423 0.000 1.216 325 H CB 1.330 30.885 29.762 -0.344 0.000 1.497 325 H HN 0.607 nan 8.280 nan 0.000 0.500 326 Y N 1.875 122.290 120.300 0.192 0.000 2.373 326 Y HA 0.185 4.731 4.550 -0.007 0.000 0.327 326 Y C 1.315 177.291 175.900 0.128 0.000 1.036 326 Y CA -0.386 57.798 58.100 0.140 0.000 1.265 326 Y CB 1.856 40.352 38.460 0.060 0.000 1.108 326 Y HN 0.883 nan 8.280 nan 0.000 0.471 327 G N 2.176 111.035 108.800 0.098 0.000 2.469 327 G HA2 -0.057 3.898 3.960 -0.007 0.000 0.220 327 G HA3 -0.057 3.898 3.960 -0.007 0.000 0.220 327 G C 0.717 175.412 174.900 -0.341 0.000 1.136 327 G CA 0.899 45.862 45.100 -0.227 0.000 0.759 327 G HN 0.792 nan 8.290 nan 0.000 0.562 328 G N -1.189 107.562 108.800 -0.082 0.000 2.530 328 G HA2 0.526 4.482 3.960 -0.007 0.000 0.316 328 G HA3 0.526 4.482 3.960 -0.007 0.000 0.316 328 G C -1.893 173.103 174.900 0.160 0.000 1.298 328 G CA -0.668 44.410 45.100 -0.035 0.000 0.948 328 G HN 0.230 nan 8.290 nan 0.000 0.486 329 F N 2.350 122.270 119.950 -0.051 0.000 2.605 329 F HA 0.706 5.228 4.527 -0.007 0.000 0.320 329 F C -0.527 175.227 175.800 -0.077 0.000 1.159 329 F CA -0.925 57.031 58.000 -0.072 0.000 0.999 329 F CB 2.004 40.986 39.000 -0.030 0.000 1.258 329 F HN 0.701 nan 8.300 nan 0.000 0.464 330 T N 2.610 116.882 114.554 -0.469 0.000 2.916 330 T HA 0.808 5.154 4.350 -0.007 0.000 0.305 330 T C -1.792 172.578 174.700 -0.550 0.000 1.119 330 T CA -0.869 60.911 62.100 -0.534 0.000 1.008 330 T CB 1.619 70.352 68.868 -0.225 0.000 1.129 330 T HN 0.508 nan 8.240 nan 0.000 0.480 331 V N 2.972 122.629 119.914 -0.428 0.000 2.525 331 V HA 0.422 4.538 4.120 -0.007 0.000 0.299 331 V C -0.371 175.729 176.094 0.009 0.000 1.034 331 V CA -0.920 61.283 62.300 -0.162 0.000 0.863 331 V CB 1.760 33.536 31.823 -0.079 0.000 0.999 331 V HN 0.898 nan 8.190 nan 0.000 0.423 332 Q N 3.013 122.875 119.800 0.104 0.000 2.526 332 Q HA 0.273 4.608 4.340 -0.007 0.000 0.207 332 Q C 0.421 176.542 176.000 0.202 0.000 1.078 332 Q CA -0.225 55.649 55.803 0.119 0.000 1.041 332 Q CB 0.561 29.370 28.738 0.119 0.000 1.228 332 Q HN 0.907 nan 8.270 nan 0.000 0.603 333 N N -0.675 118.093 118.700 0.113 0.000 2.327 333 N HA -0.084 4.651 4.740 -0.007 0.000 0.257 333 N C 0.723 176.088 175.510 -0.242 0.000 1.281 333 N CA -0.066 53.032 53.050 0.080 0.000 0.942 333 N CB 0.459 38.976 38.487 0.051 0.000 1.199 333 N HN 0.695 nan 8.380 nan 0.000 0.532 334 E N -0.411 119.521 120.200 -0.446 0.000 2.077 334 E HA -0.179 4.166 4.350 -0.007 0.000 0.193 334 E C 1.707 178.136 176.600 -0.284 0.000 0.989 334 E CA 1.417 57.356 56.400 -0.767 0.000 0.800 334 E CB -0.401 29.146 29.700 -0.254 0.000 0.746 334 E HN 0.684 nan 8.360 nan 0.000 0.452 335 A N 0.913 123.657 122.820 -0.128 0.000 2.076 335 A HA -0.149 4.166 4.320 -0.007 0.000 0.220 335 A C 1.596 179.140 177.584 -0.067 0.000 1.160 335 A CA 1.317 53.313 52.037 -0.069 0.000 0.653 335 A CB -0.277 18.704 19.000 -0.032 0.000 0.801 335 A HN 0.273 nan 8.150 nan 0.000 0.455 336 N N -0.464 118.206 118.700 -0.051 0.000 2.321 336 N HA 0.123 4.858 4.740 -0.007 0.000 0.242 336 N C -0.634 174.941 175.510 0.109 0.000 1.141 336 N CA 0.035 53.108 53.050 0.038 0.000 0.864 336 N CB 0.402 38.953 38.487 0.107 0.000 1.100 336 N HN 0.347 nan 8.380 nan 0.000 0.510 337 K N 0.236 120.632 120.400 -0.007 0.000 3.012 337 K HA -0.235 4.081 4.320 -0.007 0.000 0.259 337 K C -0.821 176.058 176.600 0.464 0.000 0.989 337 K CA 0.254 56.654 56.287 0.188 0.000 0.728 337 K CB -2.090 30.444 32.500 0.057 0.000 1.260 337 K HN 0.278 nan 8.250 nan 0.000 0.480 338 Y N -1.830 118.712 120.300 0.403 0.000 3.152 338 Y HA -0.342 4.204 4.550 -0.007 0.000 0.212 338 Y C 0.930 177.160 175.900 0.550 0.000 1.198 338 Y CA 1.304 59.633 58.100 0.382 0.000 1.220 338 Y CB -2.078 36.541 38.460 0.266 0.000 1.326 338 Y HN 0.524 nan 8.280 nan 0.000 0.562 339 Q N 1.015 121.150 119.800 0.559 0.000 2.263 339 Q HA 0.230 4.566 4.340 -0.007 0.000 0.289 339 Q C 0.229 176.290 176.000 0.101 0.000 1.061 339 Q CA -0.011 56.012 55.803 0.367 0.000 0.927 339 Q CB 0.469 29.351 28.738 0.240 0.000 1.154 339 Q HN 0.618 nan 8.270 nan 0.000 0.378 340 I N 2.594 123.060 120.570 -0.173 0.000 2.428 340 I HA 0.340 4.505 4.170 -0.007 0.000 0.296 340 I C -0.936 174.988 176.117 -0.322 0.000 0.985 340 I CA -0.151 60.867 61.300 -0.470 0.000 1.260 340 I CB 1.606 38.814 38.000 -1.321 0.000 1.389 340 I HN 0.590 nan 8.210 nan 0.000 0.484 341 S N 6.835 122.398 115.700 -0.229 0.000 2.619 341 S HA 0.705 5.171 4.470 -0.007 0.000 0.280 341 S C -1.042 173.524 174.600 -0.056 0.000 1.150 341 S CA -0.532 57.582 58.200 -0.143 0.000 0.978 341 S CB 1.162 64.299 63.200 -0.104 0.000 1.041 341 S HN 0.561 nan 8.310 nan 0.000 0.485 342 V N 2.423 122.289 119.914 -0.080 0.000 3.074 342 V HA 0.949 5.065 4.120 -0.007 0.000 0.314 342 V C -0.781 175.340 176.094 0.045 0.000 1.117 342 V CA -1.073 61.202 62.300 -0.043 0.000 1.014 342 V CB 1.539 33.129 31.823 -0.389 0.000 1.057 342 V HN 1.079 nan 8.190 nan 0.000 0.438 343 N N -0.870 117.939 118.700 0.181 0.000 3.355 343 N HA 0.364 5.100 4.740 -0.007 0.000 0.238 343 N C -1.111 174.528 175.510 0.216 0.000 1.466 343 N CA -0.782 52.382 53.050 0.190 0.000 0.882 343 N CB 0.868 39.400 38.487 0.074 0.000 1.406 343 N HN 0.785 nan 8.380 nan 0.000 0.500 344 K N -1.097 119.389 120.400 0.143 0.000 3.393 344 K HA -0.268 4.048 4.320 -0.007 0.000 0.272 344 K C -1.160 175.479 176.600 0.066 0.000 1.004 344 K CA 0.349 56.678 56.287 0.069 0.000 0.764 344 K CB -1.671 30.804 32.500 -0.042 0.000 1.373 344 K HN 0.534 nan 8.250 nan 0.000 0.458 345 Y N 2.077 122.361 120.300 -0.028 0.000 2.296 345 Y HA 0.246 4.792 4.550 -0.007 0.000 0.343 345 Y C 0.530 176.336 175.900 -0.155 0.000 1.292 345 Y CA 0.489 58.453 58.100 -0.226 0.000 1.490 345 Y CB 0.715 39.065 38.460 -0.182 0.000 1.359 345 Y HN 0.381 nan 8.280 nan 0.000 0.599 346 R N 2.147 121.765 120.500 -1.471 0.000 4.287 346 R HA 0.544 4.880 4.340 -0.007 0.000 0.240 346 R C -1.334 174.327 176.300 -1.065 0.000 1.008 346 R CA -0.180 55.335 56.100 -0.975 0.000 1.248 346 R CB 0.287 30.331 30.300 -0.426 0.000 1.227 346 R HN 1.246 nan 8.270 nan 0.000 0.590 347 G N 0.432 108.815 108.800 -0.696 0.000 2.367 347 G HA2 0.297 4.252 3.960 -0.007 0.000 0.272 347 G HA3 0.297 4.252 3.960 -0.007 0.000 0.272 347 G C -0.106 174.717 174.900 -0.127 0.000 1.271 347 G CA -0.048 44.822 45.100 -0.382 0.000 0.893 347 G HN 1.077 nan 8.290 nan 0.000 0.485 348 T N -3.291 111.200 114.554 -0.105 0.000 3.009 348 T HA 0.539 4.884 4.350 -0.007 0.000 0.267 348 T C 1.981 176.631 174.700 -0.085 0.000 0.942 348 T CA 1.431 63.490 62.100 -0.068 0.000 0.883 348 T CB 0.658 69.442 68.868 -0.141 0.000 1.192 348 T HN 1.569 nan 8.240 nan 0.000 0.524 349 A N 1.513 124.262 122.820 -0.118 0.000 2.067 349 A HA 0.643 4.958 4.320 -0.007 0.000 0.217 349 A C 1.505 179.328 177.584 0.399 0.000 1.156 349 A CA 0.622 52.560 52.037 -0.165 0.000 0.683 349 A CB -0.885 17.772 19.000 -0.572 0.000 0.808 349 A HN 1.722 nan 8.150 nan 0.000 0.455 350 G N -0.675 108.410 108.800 0.475 0.000 3.233 350 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.686 350 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.686 350 G C -0.416 174.666 174.900 0.304 0.000 1.153 350 G CA -0.158 45.185 45.100 0.405 0.000 0.853 350 G HN 0.549 nan 8.290 nan 0.000 0.582 351 N N 1.373 119.867 118.700 -0.344 0.000 2.892 351 N HA 0.367 5.103 4.740 -0.007 0.000 0.300 351 N C 1.726 177.158 175.510 -0.130 0.000 1.211 351 N CA 0.513 53.223 53.050 -0.566 0.000 1.158 351 N CB -0.044 37.775 38.487 -1.114 0.000 1.455 351 N HN 0.883 nan 8.380 nan 0.000 0.524 352 A N 2.808 125.587 122.820 -0.068 0.000 2.014 352 A HA -0.048 4.268 4.320 -0.007 0.000 0.218 352 A C 1.952 179.492 177.584 -0.072 0.000 1.163 352 A CA 0.640 52.516 52.037 -0.268 0.000 0.652 352 A CB -0.123 18.338 19.000 -0.898 0.000 0.808 352 A HN 0.614 nan 8.150 nan 0.000 0.449 353 L N -1.386 119.870 121.223 0.056 0.000 2.072 353 L HA -0.133 4.203 4.340 -0.007 0.000 0.205 353 L C 2.789 179.670 176.870 0.018 0.000 1.079 353 L CA 1.401 56.304 54.840 0.105 0.000 0.752 353 L CB -0.469 41.535 42.059 -0.092 0.000 0.906 353 L HN 0.399 nan 8.230 nan 0.000 0.436 354 M N -1.035 118.585 119.600 0.034 0.000 2.325 354 M HA -0.067 4.408 4.480 -0.007 0.000 0.265 354 M C 1.544 177.820 176.300 -0.039 0.000 1.094 354 M CA 1.126 56.428 55.300 0.003 0.000 1.161 354 M CB -0.184 32.464 32.600 0.079 0.000 1.358 354 M HN 0.159 nan 8.290 nan 0.000 0.446 355 D N 0.002 120.368 120.400 -0.056 0.000 2.197 355 D HA 0.213 4.849 4.640 -0.007 0.000 0.212 355 D C 1.165 177.413 176.300 -0.088 0.000 0.963 355 D CA 1.257 55.214 54.000 -0.071 0.000 0.864 355 D CB 0.182 40.934 40.800 -0.080 0.000 1.009 355 D HN 0.395 nan 8.370 nan 0.000 0.479 356 G N 0.177 108.915 108.800 -0.104 0.000 2.384 356 G HA2 0.228 4.183 3.960 -0.007 0.000 0.668 356 G HA3 0.228 4.183 3.960 -0.007 0.000 0.668 356 G C -0.726 174.115 174.900 -0.099 0.000 1.280 356 G CA -0.398 44.626 45.100 -0.126 0.000 0.992 356 G HN 0.395 nan 8.290 nan 0.000 0.512 357 A N 0.098 122.866 122.820 -0.088 0.000 2.524 357 A HA 0.568 4.883 4.320 -0.007 0.000 0.250 357 A C 1.671 179.236 177.584 -0.032 0.000 1.078 357 A CA 1.249 53.254 52.037 -0.054 0.000 0.761 357 A CB 0.123 19.100 19.000 -0.038 0.000 1.012 357 A HN 1.780 nan 8.150 nan 0.000 0.500 358 S N 1.522 117.215 115.700 -0.011 0.000 2.399 358 S HA -0.161 4.304 4.470 -0.007 0.000 0.231 358 S C 1.921 176.527 174.600 0.009 0.000 1.022 358 S CA 1.542 59.746 58.200 0.006 0.000 0.983 358 S CB -0.187 63.034 63.200 0.035 0.000 0.803 358 S HN 0.878 nan 8.310 nan 0.000 0.480 359 Q N 0.794 120.602 119.800 0.013 0.000 2.364 359 Q HA 0.122 4.458 4.340 -0.007 0.000 0.207 359 Q C 0.716 176.720 176.000 0.006 0.000 0.970 359 Q CA 0.493 56.305 55.803 0.015 0.000 0.888 359 Q CB -0.554 28.200 28.738 0.026 0.000 0.951 359 Q HN 0.471 nan 8.270 nan 0.000 0.469 360 L N 0.468 121.688 121.223 -0.005 0.000 2.387 360 L HA 0.464 4.799 4.340 -0.007 0.000 0.266 360 L C 0.227 177.090 176.870 -0.012 0.000 1.059 360 L CA -0.591 54.242 54.840 -0.011 0.000 0.801 360 L CB 0.926 42.970 42.059 -0.025 0.000 1.223 360 L HN 0.040 nan 8.230 nan 0.000 0.456 361 M N 0.031 119.624 119.600 -0.011 0.000 2.572 361 M HA 0.454 4.930 4.480 -0.007 0.000 0.299 361 M C 0.437 176.731 176.300 -0.011 0.000 1.205 361 M CA -0.175 55.120 55.300 -0.009 0.000 0.876 361 M CB 1.604 34.202 32.600 -0.004 0.000 1.728 361 M HN 0.816 nan 8.290 nan 0.000 0.458 362 G N 1.934 110.727 108.800 -0.011 0.000 2.574 362 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.286 362 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.286 362 G C 0.592 175.484 174.900 -0.014 0.000 1.212 362 G CA 0.711 45.805 45.100 -0.009 0.000 0.979 362 G HN 0.846 nan 8.290 nan 0.000 0.557 363 E N 0.777 120.973 120.200 -0.007 0.000 2.338 363 E HA -0.112 4.233 4.350 -0.007 0.000 0.197 363 E C 2.250 178.836 176.600 -0.023 0.000 1.007 363 E CA 1.429 57.824 56.400 -0.009 0.000 0.849 363 E CB -0.161 29.546 29.700 0.012 0.000 0.774 363 E HN 0.467 nan 8.360 nan 0.000 0.506 364 N N 0.351 119.038 118.700 -0.022 0.000 2.207 364 N HA -0.100 4.636 4.740 -0.007 0.000 0.182 364 N C 1.660 177.133 175.510 -0.063 0.000 1.020 364 N CA 0.768 53.795 53.050 -0.037 0.000 0.858 364 N CB -0.231 38.245 38.487 -0.018 0.000 0.991 364 N HN 0.050 nan 8.380 nan 0.000 0.427 365 R N 0.162 120.632 120.500 -0.050 0.000 2.237 365 R HA 0.036 4.371 4.340 -0.007 0.000 0.219 365 R C 0.790 177.041 176.300 -0.081 0.000 1.080 365 R CA 1.108 57.172 56.100 -0.060 0.000 0.995 365 R CB -0.005 30.270 30.300 -0.042 0.000 0.875 365 R HN 0.168 nan 8.270 nan 0.000 0.462 366 T N 0.981 115.489 114.554 -0.076 0.000 2.983 366 T HA -0.031 4.315 4.350 -0.007 0.000 0.250 366 T C 1.514 176.141 174.700 -0.122 0.000 1.037 366 T CA 0.970 63.019 62.100 -0.085 0.000 1.142 366 T CB 0.062 68.896 68.868 -0.057 0.000 0.876 366 T HN 0.377 nan 8.240 nan 0.000 0.455 367 M N 1.863 121.384 119.600 -0.133 0.000 2.686 367 M HA 0.122 4.598 4.480 -0.007 0.000 0.246 367 M C 1.335 177.485 176.300 -0.251 0.000 1.096 367 M CA 0.867 56.050 55.300 -0.194 0.000 1.076 367 M CB -0.782 31.683 32.600 -0.225 0.000 1.504 367 M HN 0.106 nan 8.290 nan 0.000 0.524 368 T N -1.849 112.565 114.554 -0.233 0.000 3.134 368 T HA 0.433 4.778 4.350 -0.007 0.000 0.260 368 T C 0.334 174.768 174.700 -0.443 0.000 1.027 368 T CA -0.491 61.432 62.100 -0.296 0.000 0.913 368 T CB -0.369 68.377 68.868 -0.203 0.000 1.046 368 T HN 0.400 nan 8.240 nan 0.000 0.553 369 I N 2.713 123.076 120.570 -0.345 0.000 2.396 369 I HA 0.233 4.399 4.170 -0.007 0.000 0.289 369 I C 1.390 177.288 176.117 -0.365 0.000 1.056 369 I CA -0.736 60.377 61.300 -0.312 0.000 1.365 369 I CB 0.770 38.667 38.000 -0.172 0.000 1.407 369 I HN 0.255 nan 8.210 nan 0.000 0.509 370 H N 3.312 122.346 119.070 -0.060 0.000 2.465 370 H HA 0.036 4.588 4.556 -0.007 0.000 0.289 370 H C 0.790 176.016 175.328 -0.170 0.000 1.022 370 H CA 0.153 56.154 56.048 -0.078 0.000 1.340 370 H CB -0.010 29.727 29.762 -0.041 0.000 1.437 370 H HN 0.520 nan 8.280 nan 0.000 0.539 371 N N 0.939 119.588 118.700 -0.086 0.000 2.359 371 N HA -0.043 4.693 4.740 -0.007 0.000 0.261 371 N C 1.262 176.674 175.510 -0.163 0.000 1.267 371 N CA 1.386 54.343 53.050 -0.155 0.000 0.864 371 N CB 0.265 38.679 38.487 -0.120 0.000 1.063 371 N HN 0.599 nan 8.380 nan 0.000 0.474 372 G N 2.481 111.156 108.800 -0.210 0.000 2.176 372 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.253 372 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.253 372 G C 0.324 175.026 174.900 -0.330 0.000 0.979 372 G CA 0.380 45.339 45.100 -0.235 0.000 0.641 372 G HN 0.530 nan 8.290 nan 0.000 0.530 373 M N -0.182 119.280 119.600 -0.230 0.000 2.163 373 M HA 0.660 5.135 4.480 -0.007 0.000 0.305 373 M C 0.633 176.881 176.300 -0.088 0.000 1.166 373 M CA -0.648 54.558 55.300 -0.157 0.000 1.132 373 M CB -0.253 32.383 32.600 0.059 0.000 1.413 373 M HN -0.003 nan 8.290 nan 0.000 0.478 374 F N -0.357 119.775 119.950 0.303 0.000 2.450 374 F HA 0.459 4.981 4.527 -0.008 0.000 0.328 374 F C -0.115 175.942 175.800 0.429 0.000 1.068 374 F CA -0.827 57.411 58.000 0.397 0.000 1.007 374 F CB 0.602 39.763 39.000 0.267 0.000 1.251 374 F HN 0.281 nan 8.300 nan 0.000 0.492 375 F N 0.885 121.139 119.950 0.507 0.000 2.404 375 F HA 0.530 5.053 4.527 -0.007 0.000 0.345 375 F C -0.028 175.990 175.800 0.363 0.000 1.110 375 F CA 0.100 58.150 58.000 0.085 0.000 1.130 375 F CB 0.675 39.614 39.000 -0.102 0.000 1.129 375 F HN 0.259 nan 8.300 nan 0.000 0.500 376 S N 2.296 117.886 115.700 -0.183 0.000 2.548 376 S HA 0.706 5.172 4.470 -0.007 0.000 0.286 376 S C -0.728 173.866 174.600 -0.010 0.000 1.098 376 S CA -0.724 57.560 58.200 0.140 0.000 0.930 376 S CB 1.938 65.261 63.200 0.206 0.000 1.070 376 S HN 0.757 nan 8.310 nan 0.000 0.480 377 T N -0.708 113.974 114.554 0.214 0.000 2.906 377 T HA 0.432 4.778 4.350 -0.007 0.000 0.295 377 T C 0.678 175.462 174.700 0.140 0.000 1.075 377 T CA -0.872 61.322 62.100 0.156 0.000 1.005 377 T CB 0.542 69.560 68.868 0.250 0.000 1.136 377 T HN 0.661 nan 8.240 nan 0.000 0.498 378 Y N 0.823 121.196 120.300 0.122 0.000 2.538 378 Y HA -0.042 4.505 4.550 -0.006 0.000 0.287 378 Y C 1.166 177.110 175.900 0.075 0.000 1.157 378 Y CA 1.386 59.531 58.100 0.075 0.000 1.338 378 Y CB -0.710 37.793 38.460 0.073 0.000 0.970 378 Y HN 0.687 nan 8.280 nan 0.000 0.564 379 D N -0.271 120.052 120.400 -0.128 0.000 2.462 379 D HA 0.176 4.812 4.640 -0.007 0.000 0.221 379 D C -0.214 176.062 176.300 -0.039 0.000 1.173 379 D CA -0.295 53.660 54.000 -0.075 0.000 0.831 379 D CB 0.074 40.761 40.800 -0.189 0.000 1.001 379 D HN 0.295 nan 8.370 nan 0.000 0.499 380 R N 1.135 121.630 120.500 -0.008 0.000 3.009 380 R HA 0.144 4.479 4.340 -0.007 0.000 0.278 380 R C -1.877 174.406 176.300 -0.029 0.000 1.515 380 R CA -0.352 55.690 56.100 -0.097 0.000 1.055 380 R CB 0.250 30.391 30.300 -0.264 0.000 1.345 380 R HN -0.136 nan 8.270 nan 0.000 0.421 381 D N 2.100 122.485 120.400 -0.025 0.000 2.343 381 D HA 0.161 4.797 4.640 -0.007 0.000 0.255 381 D C -0.594 175.718 176.300 0.020 0.000 1.187 381 D CA 0.291 54.307 54.000 0.026 0.000 0.875 381 D CB 0.853 41.672 40.800 0.033 0.000 1.136 381 D HN 0.522 nan 8.370 nan 0.000 0.469 382 N N 3.099 121.858 118.700 0.099 0.000 2.390 382 N HA 0.054 4.790 4.740 -0.007 0.000 0.259 382 N C -0.845 174.825 175.510 0.266 0.000 1.395 382 N CA -0.369 52.763 53.050 0.137 0.000 0.852 382 N CB 0.603 39.185 38.487 0.157 0.000 1.371 382 N HN 0.525 nan 8.380 nan 0.000 0.491 383 D N -1.581 118.949 120.400 0.216 0.000 2.478 383 D HA 0.300 4.935 4.640 -0.007 0.000 0.269 383 D C 1.547 177.969 176.300 0.202 0.000 1.232 383 D CA -0.541 53.592 54.000 0.220 0.000 1.059 383 D CB 0.216 41.116 40.800 0.166 0.000 1.104 383 D HN -0.072 nan 8.370 nan 0.000 0.566 384 G N -1.549 107.322 108.800 0.119 0.000 2.598 384 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.215 384 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.215 384 G C -0.003 175.035 174.900 0.230 0.000 1.131 384 G CA -0.534 44.618 45.100 0.087 0.000 0.785 384 G HN 0.492 nan 8.290 nan 0.000 0.539 385 W N 1.067 122.400 121.300 0.055 0.000 2.546 385 W HA 0.451 5.106 4.660 -0.008 0.000 0.323 385 W C -0.274 176.261 176.519 0.027 0.000 1.272 385 W CA -1.021 56.341 57.345 0.029 0.000 1.404 385 W CB 0.499 29.966 29.460 0.012 0.000 1.411 385 W HN -0.140 nan 8.180 nan 0.000 0.480 386 L N 5.880 127.307 121.223 0.338 0.000 2.353 386 L HA 0.423 4.759 4.340 -0.007 0.000 0.269 386 L C 0.300 177.178 176.870 0.012 0.000 1.085 386 L CA -0.091 54.834 54.840 0.142 0.000 0.938 386 L CB 0.260 42.399 42.059 0.134 0.000 1.312 386 L HN 0.268 nan 8.230 nan 0.000 0.429 387 T N -1.116 113.424 114.554 -0.024 0.000 2.718 387 T HA 0.262 4.607 4.350 -0.007 0.000 0.306 387 T C 0.340 175.005 174.700 -0.058 0.000 1.485 387 T CA -0.293 61.753 62.100 -0.091 0.000 0.997 387 T CB 1.801 70.536 68.868 -0.221 0.000 1.504 387 T HN 0.198 nan 8.240 nan 0.000 0.497 388 S N 0.571 116.231 115.700 -0.066 0.000 2.524 388 S HA 0.195 4.660 4.470 -0.007 0.000 0.215 388 S C 0.366 174.937 174.600 -0.049 0.000 0.986 388 S CA -0.281 57.892 58.200 -0.045 0.000 0.911 388 S CB -0.006 63.171 63.200 -0.038 0.000 0.805 388 S HN 0.710 nan 8.310 nan 0.000 0.501 389 D N 3.191 123.545 120.400 -0.076 0.000 2.346 389 D HA 0.083 4.718 4.640 -0.007 0.000 0.267 389 D C -2.105 174.165 176.300 -0.050 0.000 1.320 389 D CA -1.494 52.462 54.000 -0.073 0.000 0.951 389 D CB 0.996 41.728 40.800 -0.113 0.000 1.079 389 D HN 0.076 nan 8.370 nan 0.000 0.509 390 P HA -0.033 nan 4.420 nan 0.000 0.236 390 P C 0.518 177.807 177.300 -0.018 0.000 1.172 390 P CA 0.606 63.697 63.100 -0.015 0.000 0.759 390 P CB 0.171 31.865 31.700 -0.009 0.000 0.843 391 R N -0.867 119.618 120.500 -0.025 0.000 2.509 391 R HA 0.217 4.553 4.340 -0.007 0.000 0.300 391 R C 1.069 177.366 176.300 -0.005 0.000 0.985 391 R CA 0.092 56.180 56.100 -0.020 0.000 1.092 391 R CB 0.363 30.654 30.300 -0.015 0.000 1.237 391 R HN 0.215 nan 8.270 nan 0.000 0.546 392 K N 0.899 121.298 120.400 -0.000 0.000 2.373 392 K HA 0.048 4.364 4.320 -0.007 0.000 0.200 392 K C 0.109 176.855 176.600 0.244 0.000 1.054 392 K CA -0.061 56.264 56.287 0.064 0.000 1.065 392 K CB 0.722 33.111 32.500 -0.184 0.000 0.886 392 K HN 0.221 nan 8.250 nan 0.000 0.546 393 Q N 0.609 120.484 119.800 0.124 0.000 2.286 393 Q HA 0.010 4.346 4.340 -0.007 0.000 0.290 393 Q C 0.481 176.490 176.000 0.014 0.000 1.049 393 Q CA 0.025 55.890 55.803 0.104 0.000 0.923 393 Q CB 0.634 29.397 28.738 0.042 0.000 1.183 393 Q HN 0.074 nan 8.270 nan 0.000 0.383 394 c N 2.043 120.600 118.600 -0.072 0.000 2.422 394 c HA -0.032 4.533 4.570 -0.007 0.000 0.286 394 c C 1.299 175.020 174.090 -0.614 0.000 1.412 394 c CA 0.539 56.667 56.329 -0.334 0.000 1.786 394 c CB -0.676 41.563 42.510 -0.453 0.000 1.835 394 c HN 0.797 nan 8.230 nan 0.000 0.533 395 S N 0.341 115.808 115.700 -0.388 0.000 2.733 395 S HA 0.440 4.906 4.470 -0.007 0.000 0.307 395 S C -0.528 174.063 174.600 -0.015 0.000 1.127 395 S CA -0.483 57.579 58.200 -0.231 0.000 1.097 395 S CB 0.029 63.177 63.200 -0.086 0.000 1.003 395 S HN 0.430 nan 8.310 nan 0.000 0.477 396 K N 1.804 122.186 120.400 -0.030 0.000 2.210 396 K HA 0.354 4.669 4.320 -0.007 0.000 0.236 396 K C 0.001 176.576 176.600 -0.041 0.000 1.016 396 K CA -0.987 55.240 56.287 -0.101 0.000 0.913 396 K CB 0.814 33.017 32.500 -0.495 0.000 1.141 396 K HN 0.630 nan 8.250 nan 0.000 0.462 397 E N 0.393 120.497 120.200 -0.159 0.000 2.604 397 E HA -0.189 4.157 4.350 -0.007 0.000 0.267 397 E C 0.163 176.605 176.600 -0.264 0.000 0.970 397 E CA 1.090 57.171 56.400 -0.531 0.000 0.956 397 E CB 0.270 29.806 29.700 -0.273 0.000 0.939 397 E HN 0.722 nan 8.360 nan 0.000 0.465 398 A N 2.020 124.553 122.820 -0.480 0.000 4.030 398 A HA -0.204 4.112 4.320 -0.007 0.000 0.261 398 A C 0.866 178.463 177.584 0.022 0.000 0.920 398 A CA 1.333 53.285 52.037 -0.141 0.000 1.304 398 A CB -2.329 16.611 19.000 -0.100 0.000 1.035 398 A HN 0.848 nan 8.150 nan 0.000 0.829 399 G N -0.514 108.332 108.800 0.075 0.000 2.569 399 G HA2 0.604 4.560 3.960 -0.007 0.000 0.249 399 G HA3 0.604 4.560 3.960 -0.007 0.000 0.249 399 G C 0.553 175.621 174.900 0.280 0.000 1.216 399 G CA 0.464 45.668 45.100 0.174 0.000 0.845 399 G HN 1.535 nan 8.290 nan 0.000 0.568 400 G N -1.135 107.827 108.800 0.270 0.000 2.522 400 G HA2 0.568 4.524 3.960 -0.007 0.000 0.304 400 G HA3 0.568 4.524 3.960 -0.007 0.000 0.304 400 G C 0.252 175.213 174.900 0.102 0.000 1.210 400 G CA -0.075 45.204 45.100 0.298 0.000 0.960 400 G HN 0.862 nan 8.290 nan 0.000 0.497 401 G N -1.139 107.412 108.800 -0.415 0.000 2.353 401 G HA2 0.500 4.456 3.960 -0.007 0.000 0.284 401 G HA3 0.500 4.456 3.960 -0.007 0.000 0.284 401 G C -0.840 173.319 174.900 -1.235 0.000 1.172 401 G CA -0.472 43.961 45.100 -1.110 0.000 0.854 401 G HN 0.545 nan 8.290 nan 0.000 0.485 402 W N 2.621 122.797 121.300 -1.873 0.000 2.874 402 W HA 0.388 5.044 4.660 -0.007 0.000 0.403 402 W C -1.249 174.390 176.519 -1.466 0.000 1.144 402 W CA -1.255 55.109 57.345 -1.635 0.000 1.175 402 W CB 1.322 29.948 29.460 -1.390 0.000 1.483 402 W HN 0.387 nan 8.180 nan 0.000 0.591 403 W N 4.030 124.481 121.300 -1.415 0.000 1.828 403 W HA 0.212 4.869 4.660 -0.006 0.000 0.369 403 W C -1.028 175.303 176.519 -0.313 0.000 0.764 403 W CA -0.540 56.369 57.345 -0.726 0.000 1.660 403 W CB -0.839 28.194 29.460 -0.713 0.000 1.843 403 W HN 0.064 nan 8.180 nan 0.000 0.286 404 Y N 1.747 122.103 120.300 0.093 0.000 2.397 404 Y HA -0.039 4.506 4.550 -0.007 0.000 0.335 404 Y C 1.208 177.170 175.900 0.103 0.000 1.213 404 Y CA 0.917 59.138 58.100 0.203 0.000 1.391 404 Y CB 0.558 39.093 38.460 0.125 0.000 1.293 404 Y HN 0.214 nan 8.280 nan 0.000 0.557 405 N N 1.328 120.144 118.700 0.193 0.000 2.599 405 N HA 0.290 5.026 4.740 -0.007 0.000 0.147 405 N C -0.800 174.560 175.510 -0.249 0.000 1.447 405 N CA -0.017 53.010 53.050 -0.039 0.000 1.107 405 N CB 0.583 38.983 38.487 -0.145 0.000 1.169 405 N HN 0.560 nan 8.380 nan 0.000 0.388 406 R N -0.529 119.711 120.500 -0.434 0.000 2.638 406 R HA 0.454 4.789 4.340 -0.007 0.000 0.261 406 R C -0.495 175.442 176.300 -0.604 0.000 1.515 406 R CA -0.198 55.367 56.100 -0.892 0.000 1.623 406 R CB 0.081 29.546 30.300 -1.391 0.000 1.347 406 R HN 0.282 nan 8.270 nan 0.000 0.705 407 c N -0.241 118.114 118.600 -0.408 0.000 2.735 407 c HA 0.307 4.873 4.570 -0.007 0.000 0.444 407 c C 0.420 174.567 174.090 0.096 0.000 1.331 407 c CA 0.261 56.450 56.329 -0.233 0.000 2.225 407 c CB 0.195 42.581 42.510 -0.207 0.000 2.917 407 c HN 0.775 nan 8.230 nan 0.000 0.567 408 H N -2.770 116.360 119.070 0.100 0.000 2.987 408 H HA 0.488 5.039 4.556 -0.008 0.000 0.316 408 H C -0.240 175.165 175.328 0.128 0.000 1.380 408 H CA 0.174 56.392 56.048 0.282 0.000 1.160 408 H CB 1.144 31.226 29.762 0.533 0.000 1.865 408 H HN -0.093 nan 8.280 nan 0.000 0.521 409 A N 0.947 124.066 122.820 0.497 0.000 2.070 409 A HA 0.712 5.028 4.320 -0.007 0.000 0.202 409 A C 0.673 178.346 177.584 0.150 0.000 1.277 409 A CA 0.723 52.883 52.037 0.205 0.000 0.872 409 A CB 0.270 19.278 19.000 0.013 0.000 0.933 409 A HN 1.071 nan 8.150 nan 0.000 0.475 410 A N -0.382 122.558 122.820 0.199 0.000 2.572 410 A HA 0.654 4.970 4.320 -0.007 0.000 0.295 410 A C -1.382 175.930 177.584 -0.455 0.000 1.072 410 A CA -0.467 51.456 52.037 -0.189 0.000 0.691 410 A CB 1.010 19.665 19.000 -0.574 0.000 1.291 410 A HN 0.184 nan 8.150 nan 0.000 0.404 411 N N 1.296 119.648 118.700 -0.580 0.000 2.710 411 N HA 0.367 5.102 4.740 -0.007 0.000 0.244 411 N C -2.672 172.369 175.510 -0.782 0.000 1.321 411 N CA -1.524 50.892 53.050 -1.058 0.000 0.758 411 N CB 1.604 39.628 38.487 -0.771 0.000 1.284 411 N HN 0.100 nan 8.380 nan 0.000 0.530 412 P HA -0.034 nan 4.420 nan 0.000 0.220 412 P C 0.121 177.200 177.300 -0.367 0.000 1.144 412 P CA 1.049 63.884 63.100 -0.440 0.000 0.800 412 P CB 0.275 31.779 31.700 -0.327 0.000 0.772 413 N N -1.141 117.300 118.700 -0.432 0.000 2.276 413 N HA 0.115 4.850 4.740 -0.007 0.000 0.212 413 N C 0.891 176.366 175.510 -0.058 0.000 1.127 413 N CA 0.132 53.113 53.050 -0.114 0.000 0.834 413 N CB -0.259 38.303 38.487 0.125 0.000 1.014 413 N HN 0.046 nan 8.380 nan 0.000 0.491 414 G N -0.041 108.659 108.800 -0.167 0.000 2.599 414 G HA2 0.171 4.127 3.960 -0.007 0.000 0.264 414 G HA3 0.171 4.127 3.960 -0.007 0.000 0.264 414 G C 0.281 175.154 174.900 -0.045 0.000 1.200 414 G CA -0.551 44.499 45.100 -0.082 0.000 0.896 414 G HN 0.095 nan 8.290 nan 0.000 0.536 415 R N -0.677 119.791 120.500 -0.053 0.000 2.640 415 R HA -0.067 4.268 4.340 -0.007 0.000 0.270 415 R C -0.861 175.341 176.300 -0.163 0.000 1.024 415 R CA 0.030 56.045 56.100 -0.142 0.000 1.085 415 R CB 0.432 30.521 30.300 -0.351 0.000 0.963 415 R HN 0.534 nan 8.270 nan 0.000 0.426 416 Y N 3.683 123.864 120.300 -0.199 0.000 2.594 416 Y HA 0.065 4.610 4.550 -0.008 0.000 0.344 416 Y C -0.599 175.260 175.900 -0.067 0.000 1.185 416 Y CA -0.202 57.853 58.100 -0.074 0.000 1.565 416 Y CB -0.319 38.153 38.460 0.020 0.000 1.415 416 Y HN 0.363 nan 8.280 nan 0.000 0.488 417 Y N 3.764 123.895 120.300 -0.282 0.000 2.402 417 Y HA -0.028 4.518 4.550 -0.008 0.000 0.333 417 Y C 0.427 176.122 175.900 -0.341 0.000 1.076 417 Y CA -0.336 57.605 58.100 -0.266 0.000 1.299 417 Y CB 0.381 38.591 38.460 -0.416 0.000 1.197 417 Y HN 0.545 nan 8.280 nan 0.000 0.517 418 W N 4.090 125.275 121.300 -0.192 0.000 2.238 418 W HA 0.340 4.997 4.660 -0.006 0.000 0.321 418 W C 0.740 176.683 176.519 -0.961 0.000 1.293 418 W CA 1.047 58.139 57.345 -0.423 0.000 1.204 418 W CB 1.021 30.425 29.460 -0.094 0.000 1.167 418 W HN 0.838 nan 8.180 nan 0.000 0.553 419 G N 2.455 109.689 108.800 -2.609 0.000 2.358 419 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.224 419 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.224 419 G C 0.814 174.508 174.900 -2.011 0.000 1.073 419 G CA 0.725 44.755 45.100 -1.783 0.000 0.635 419 G HN 1.762 nan 8.290 nan 0.000 0.509 420 G N -0.529 107.140 108.800 -1.886 0.000 3.700 420 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.211 420 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.211 420 G C 0.206 174.580 174.900 -0.876 0.000 1.777 420 G CA 0.643 44.832 45.100 -1.518 0.000 1.460 420 G HN 1.256 nan 8.290 nan 0.000 0.615 421 Q N 1.312 120.811 119.800 -0.502 0.000 2.332 421 Q HA 0.528 4.863 4.340 -0.007 0.000 0.263 421 Q C -0.430 175.525 176.000 -0.076 0.000 0.979 421 Q CA 0.397 56.118 55.803 -0.137 0.000 0.885 421 Q CB 1.180 29.890 28.738 -0.046 0.000 1.218 421 Q HN 0.921 nan 8.270 nan 0.000 0.405 422 Y N -2.033 118.160 120.300 -0.180 0.000 2.588 422 Y HA 0.666 5.211 4.550 -0.008 0.000 0.343 422 Y C -0.564 175.329 175.900 -0.011 0.000 1.065 422 Y CA -1.209 56.745 58.100 -0.243 0.000 1.038 422 Y CB 1.040 39.049 38.460 -0.752 0.000 1.297 422 Y HN 0.550 nan 8.280 nan 0.000 0.467 423 T N -1.455 113.054 114.554 -0.074 0.000 2.927 423 T HA 0.243 4.588 4.350 -0.007 0.000 0.286 423 T C 0.637 175.279 174.700 -0.097 0.000 1.040 423 T CA -0.407 61.551 62.100 -0.236 0.000 1.010 423 T CB 1.041 69.736 68.868 -0.288 0.000 1.177 423 T HN 1.150 nan 8.240 nan 0.000 0.546 424 W N 1.514 122.574 121.300 -0.401 0.000 2.392 424 W HA -0.041 4.616 4.660 -0.005 0.000 0.279 424 W C 0.313 176.871 176.519 0.066 0.000 1.225 424 W CA 1.500 58.785 57.345 -0.100 0.000 1.233 424 W CB -0.913 28.388 29.460 -0.265 0.000 1.122 424 W HN 0.753 nan 8.180 nan 0.000 0.561 425 D N 0.125 119.814 120.400 -1.185 0.000 2.325 425 D HA 0.016 4.652 4.640 -0.007 0.000 0.225 425 D C 1.646 177.702 176.300 -0.407 0.000 1.096 425 D CA 0.158 53.512 54.000 -1.077 0.000 0.844 425 D CB -0.467 39.427 40.800 -1.510 0.000 0.925 425 D HN 0.271 nan 8.370 nan 0.000 0.513 426 M N 0.058 119.563 119.600 -0.158 0.000 2.740 426 M HA 0.231 4.706 4.480 -0.007 0.000 0.253 426 M C 0.929 177.337 176.300 0.179 0.000 1.341 426 M CA -0.019 55.300 55.300 0.033 0.000 1.176 426 M CB 0.676 33.343 32.600 0.112 0.000 1.310 426 M HN -0.033 nan 8.290 nan 0.000 0.531 427 A N 1.488 124.473 122.820 0.275 0.000 2.454 427 A HA 0.062 4.377 4.320 -0.007 0.000 0.260 427 A C 1.169 178.833 177.584 0.134 0.000 1.106 427 A CA 0.022 52.260 52.037 0.335 0.000 0.780 427 A CB 0.168 19.465 19.000 0.493 0.000 1.044 427 A HN 0.453 nan 8.150 nan 0.000 0.498 428 K N 1.180 121.568 120.400 -0.020 0.000 2.144 428 K HA -0.236 4.080 4.320 -0.007 0.000 0.209 428 K C 0.462 176.846 176.600 -0.361 0.000 1.047 428 K CA 2.265 58.382 56.287 -0.284 0.000 0.927 428 K CB -0.167 32.009 32.500 -0.539 0.000 0.716 428 K HN 0.903 nan 8.250 nan 0.000 0.454 429 H N -2.492 116.672 119.070 0.157 0.000 2.785 429 H HA 0.203 4.756 4.556 -0.006 0.000 0.268 429 H C 1.201 176.676 175.328 0.246 0.000 1.153 429 H CA 0.496 56.643 56.048 0.164 0.000 1.111 429 H CB 1.307 31.144 29.762 0.124 0.000 1.633 429 H HN 0.507 nan 8.280 nan 0.000 0.576 430 G N 1.693 110.727 108.800 0.391 0.000 2.353 430 G HA2 -0.384 3.571 3.960 -0.007 0.000 0.258 430 G HA3 -0.384 3.571 3.960 -0.007 0.000 0.258 430 G C 1.040 176.308 174.900 0.613 0.000 1.013 430 G CA 1.008 46.428 45.100 0.533 0.000 0.622 430 G HN 0.618 nan 8.290 nan 0.000 0.535 431 T N -0.016 114.806 114.554 0.447 0.000 2.813 431 T HA 0.432 4.778 4.350 -0.007 0.000 0.297 431 T C 0.171 175.007 174.700 0.227 0.000 1.036 431 T CA 0.475 62.776 62.100 0.336 0.000 1.044 431 T CB 1.464 70.484 68.868 0.254 0.000 0.993 431 T HN 0.670 nan 8.240 nan 0.000 0.535 432 D N 1.575 121.924 120.400 -0.086 0.000 2.499 432 D HA 0.201 4.837 4.640 -0.007 0.000 0.225 432 D C -0.625 175.680 176.300 0.008 0.000 1.124 432 D CA -0.663 53.114 54.000 -0.371 0.000 0.938 432 D CB 0.088 39.890 40.800 -1.662 0.000 1.014 432 D HN 0.660 nan 8.370 nan 0.000 0.517 433 D N 0.823 121.300 120.400 0.128 0.000 2.414 433 D HA 0.533 5.169 4.640 -0.007 0.000 0.259 433 D C 0.963 177.284 176.300 0.036 0.000 1.269 433 D CA -0.270 53.781 54.000 0.085 0.000 1.028 433 D CB 0.367 41.242 40.800 0.126 0.000 1.093 433 D HN 0.607 nan 8.370 nan 0.000 0.545 434 G N -2.340 106.449 108.800 -0.020 0.000 2.770 434 G HA2 0.036 3.992 3.960 -0.007 0.000 0.686 434 G HA3 0.036 3.992 3.960 -0.007 0.000 0.686 434 G C -0.531 174.328 174.900 -0.069 0.000 1.180 434 G CA -0.586 44.484 45.100 -0.050 0.000 0.767 434 G HN 0.745 nan 8.290 nan 0.000 0.646 435 V N 1.574 121.456 119.914 -0.053 0.000 2.427 435 V HA 0.196 4.312 4.120 -0.007 0.000 0.240 435 V C 1.230 177.361 176.094 0.061 0.000 1.128 435 V CA 0.216 62.492 62.300 -0.039 0.000 1.262 435 V CB -0.421 31.395 31.823 -0.011 0.000 1.277 435 V HN 0.707 nan 8.190 nan 0.000 0.482 436 V N 3.783 123.713 119.914 0.026 0.000 2.713 436 V HA 0.504 4.620 4.120 -0.007 0.000 0.307 436 V C -0.086 176.153 176.094 0.241 0.000 1.052 436 V CA -0.618 61.763 62.300 0.136 0.000 0.967 436 V CB 2.398 34.248 31.823 0.045 0.000 1.019 436 V HN 0.915 nan 8.190 nan 0.000 0.459 437 W N 5.196 126.573 121.300 0.129 0.000 1.409 437 W HA 0.243 4.898 4.660 -0.008 0.000 0.317 437 W C 0.472 177.113 176.519 0.203 0.000 0.947 437 W CA -0.575 56.870 57.345 0.167 0.000 1.333 437 W CB 1.010 30.595 29.460 0.207 0.000 1.459 437 W HN 0.652 nan 8.180 nan 0.000 0.409 438 M N 0.802 120.476 119.600 0.123 0.000 2.153 438 M HA -0.344 4.131 4.480 -0.007 0.000 0.253 438 M C 1.431 177.819 176.300 0.146 0.000 1.081 438 M CA 2.231 57.599 55.300 0.113 0.000 1.076 438 M CB -0.535 32.097 32.600 0.053 0.000 1.350 438 M HN 0.223 nan 8.290 nan 0.000 0.401 439 N N -1.580 117.193 118.700 0.123 0.000 2.635 439 N HA -0.176 4.560 4.740 -0.007 0.000 0.191 439 N C 1.154 176.927 175.510 0.438 0.000 1.155 439 N CA 0.939 54.123 53.050 0.224 0.000 0.927 439 N CB 0.028 38.622 38.487 0.178 0.000 0.976 439 N HN 0.557 nan 8.380 nan 0.000 0.448 440 W N 0.233 121.699 121.300 0.278 0.000 4.301 440 W HA 0.271 4.927 4.660 -0.007 0.000 0.191 440 W C 0.985 177.547 176.519 0.071 0.000 1.108 440 W CA 0.234 57.690 57.345 0.186 0.000 1.676 440 W CB 0.430 30.018 29.460 0.213 0.000 0.650 440 W HN -0.371 nan 8.180 nan 0.000 0.943 441 K N 0.956 121.303 120.400 -0.087 0.000 2.402 441 K HA 0.425 4.741 4.320 -0.007 0.000 0.204 441 K C 0.602 177.113 176.600 -0.149 0.000 1.056 441 K CA 0.782 56.804 56.287 -0.442 0.000 1.069 441 K CB 0.748 32.885 32.500 -0.605 0.000 0.888 441 K HN 0.230 nan 8.250 nan 0.000 0.546 442 G N 0.818 109.626 108.800 0.015 0.000 2.698 442 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.225 442 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.225 442 G C 0.555 175.524 174.900 0.115 0.000 1.345 442 G CA 0.070 45.206 45.100 0.061 0.000 0.871 442 G HN 0.037 nan 8.290 nan 0.000 0.540 443 S N -1.504 114.275 115.700 0.132 0.000 2.371 443 S HA 0.012 4.478 4.470 -0.007 0.000 0.224 443 S C 0.963 175.475 174.600 -0.146 0.000 1.029 443 S CA 2.079 60.323 58.200 0.073 0.000 0.978 443 S CB -0.153 63.158 63.200 0.186 0.000 0.833 443 S HN 0.640 nan 8.310 nan 0.000 0.466 444 W N 1.186 122.437 121.300 -0.083 0.000 1.948 444 W HA 0.481 5.135 4.660 -0.009 0.000 0.335 444 W C -0.804 175.615 176.519 -0.167 0.000 0.753 444 W CA -0.863 56.238 57.345 -0.406 0.000 2.601 444 W CB -0.441 28.632 29.460 -0.645 0.000 2.143 444 W HN 0.192 nan 8.180 nan 0.000 0.636 445 Y N 0.537 120.920 120.300 0.139 0.000 2.373 445 Y HA 0.565 5.111 4.550 -0.006 0.000 0.336 445 Y C -0.161 175.888 175.900 0.249 0.000 0.979 445 Y CA -0.909 57.297 58.100 0.177 0.000 1.080 445 Y CB 1.667 40.162 38.460 0.058 0.000 1.190 445 Y HN -0.226 nan 8.280 nan 0.000 0.446 446 S N 7.161 122.827 115.700 -0.056 0.000 2.429 446 S HA 0.464 4.930 4.470 -0.007 0.000 0.302 446 S C -0.204 174.443 174.600 0.078 0.000 1.115 446 S CA -0.836 57.364 58.200 0.001 0.000 1.095 446 S CB 0.072 63.215 63.200 -0.095 0.000 0.987 446 S HN 0.600 nan 8.310 nan 0.000 0.474 447 M N 3.127 122.839 119.600 0.187 0.000 2.219 447 M HA 0.169 4.644 4.480 -0.007 0.000 0.307 447 M C 1.548 177.795 176.300 -0.088 0.000 1.116 447 M CA 0.480 55.894 55.300 0.191 0.000 1.181 447 M CB -0.220 32.483 32.600 0.172 0.000 1.410 447 M HN 0.705 nan 8.290 nan 0.000 0.454 448 R N 0.322 120.557 120.500 -0.442 0.000 2.206 448 R HA 0.133 4.468 4.340 -0.007 0.000 0.198 448 R C -0.148 175.997 176.300 -0.260 0.000 0.986 448 R CA 0.825 56.387 56.100 -0.897 0.000 1.029 448 R CB 0.708 30.078 30.300 -1.551 0.000 0.966 448 R HN 0.559 nan 8.270 nan 0.000 0.487 449 K N 0.518 120.816 120.400 -0.170 0.000 2.468 449 K HA 0.330 4.646 4.320 -0.007 0.000 0.252 449 K C -1.622 174.924 176.600 -0.089 0.000 0.932 449 K CA -0.877 55.344 56.287 -0.110 0.000 0.794 449 K CB 2.304 34.714 32.500 -0.151 0.000 1.241 449 K HN -0.126 nan 8.250 nan 0.000 0.428 450 M N 1.632 121.174 119.600 -0.097 0.000 2.322 450 M HA 0.319 4.795 4.480 -0.007 0.000 0.285 450 M C -1.867 174.355 176.300 -0.130 0.000 1.119 450 M CA -0.180 55.051 55.300 -0.115 0.000 0.953 450 M CB 2.123 34.672 32.600 -0.086 0.000 1.701 450 M HN 0.616 nan 8.290 nan 0.000 0.479 451 S N 4.327 119.941 115.700 -0.144 0.000 2.556 451 S HA 0.895 5.361 4.470 -0.007 0.000 0.271 451 S C -1.108 173.425 174.600 -0.113 0.000 1.135 451 S CA -0.974 57.147 58.200 -0.131 0.000 0.858 451 S CB 1.742 64.850 63.200 -0.152 0.000 1.114 451 S HN 0.796 nan 8.310 nan 0.000 0.468 452 M N 2.007 121.566 119.600 -0.067 0.000 2.142 452 M HA 0.467 4.943 4.480 -0.007 0.000 0.299 452 M C -1.190 175.100 176.300 -0.017 0.000 0.960 452 M CA -0.304 54.979 55.300 -0.029 0.000 0.920 452 M CB 2.098 34.753 32.600 0.093 0.000 1.541 452 M HN 0.654 nan 8.290 nan 0.000 0.429 453 K N 4.488 124.870 120.400 -0.029 0.000 2.316 453 K HA 0.795 5.111 4.320 -0.007 0.000 0.251 453 K C -0.936 175.861 176.600 0.329 0.000 0.934 453 K CA -0.758 55.605 56.287 0.126 0.000 0.802 453 K CB 2.731 35.253 32.500 0.037 0.000 1.171 453 K HN 0.700 nan 8.250 nan 0.000 0.426 454 I N -1.482 119.354 120.570 0.443 0.000 2.740 454 I HA 0.682 4.847 4.170 -0.007 0.000 0.303 454 I C -0.997 175.287 176.117 0.278 0.000 1.044 454 I CA -1.007 60.554 61.300 0.435 0.000 1.064 454 I CB 2.260 40.452 38.000 0.320 0.000 1.249 454 I HN 0.603 nan 8.210 nan 0.000 0.433 455 R N 4.192 124.722 120.500 0.051 0.000 2.566 455 R HA 0.505 4.841 4.340 -0.007 0.000 0.271 455 R C -3.022 173.154 176.300 -0.207 0.000 1.071 455 R CA -1.487 54.436 56.100 -0.295 0.000 0.915 455 R CB 2.647 32.332 30.300 -1.026 0.000 1.228 455 R HN 0.403 nan 8.270 nan 0.000 0.449 456 P HA -0.079 nan 4.420 nan 0.000 0.262 456 P C -1.145 175.775 177.300 -0.634 0.000 1.182 456 P CA 0.280 63.119 63.100 -0.434 0.000 0.761 456 P CB 0.155 31.539 31.700 -0.526 0.000 0.795 457 F N 5.239 124.840 119.950 -0.582 0.000 2.424 457 F HA 0.424 4.947 4.527 -0.007 0.000 0.356 457 F C -0.765 174.698 175.800 -0.560 0.000 1.110 457 F CA -0.447 57.299 58.000 -0.424 0.000 1.161 457 F CB -0.122 38.783 39.000 -0.158 0.000 1.115 457 F HN 0.128 nan 8.300 nan 0.000 0.507 458 F N 6.752 126.241 119.950 -0.768 0.000 2.382 458 F HA 0.470 4.993 4.527 -0.007 0.000 0.361 458 F C -1.554 173.710 175.800 -0.893 0.000 1.109 458 F CA -2.341 55.292 58.000 -0.612 0.000 1.031 458 F CB 0.006 38.802 39.000 -0.340 0.000 1.234 458 F HN 0.436 nan 8.300 nan 0.000 0.445 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.876 63.100 -0.373 0.000 0.800 459 P CB 0.000 31.656 31.700 -0.074 0.000 0.726