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 1lwu_1_B DATA FIRST_RESID 163 DATA SEQUENCE AQKEIENRYK EVKIRIESTV AGSLRSMKSV LEHLRAKMQR MEEAIKTQKE DATA SEQUENCE LCSAPCTVNc RVPVVSGMHc EDIYRNGGRT SEAYYIQPDL FSEPYKVFcD DATA SEQUENCE MESHGGGWTV VQNRVDGSSN FARDWNTYKA EFGNIAFGNG KSIcNIPGEY DATA SEQUENCE WLGTKTVHQL TKQHTQQVLF DMSDWEGSSV YAQYASFRPE NEAQGYRLWV DATA SEQUENCE EDYSGNAGNA LLEGATQLMG DNRTMTIHNG MQFSTFDRDN DNWNPGDPTK DATA SEQUENCE HcSREDAGGW WYNRcHAANP NGRYYWGGIY TKEQADYGTD DGVVWMNWKG DATA SEQUENCE SWYSMRQMAM KLRPK 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 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.586 177.584 0.003 0.000 1.274 163 A CA 0.000 52.039 52.037 0.003 0.000 0.836 163 A CB 0.000 19.002 19.000 0.003 0.000 0.831 164 Q N -0.020 119.781 119.800 0.001 0.000 1.994 164 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 164 Q C 1.563 177.567 176.000 0.007 0.000 0.976 164 Q CA 1.766 57.568 55.803 -0.002 0.000 0.828 164 Q CB -0.240 28.495 28.738 -0.006 0.000 0.894 164 Q HN 0.612 nan 8.270 nan 0.000 0.432 165 K N 0.529 120.935 120.400 0.011 0.000 2.211 165 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 165 K C 1.985 178.601 176.600 0.027 0.000 1.047 165 K CA 1.365 57.664 56.287 0.020 0.000 0.935 165 K CB -0.105 32.406 32.500 0.017 0.000 0.728 165 K HN 0.397 nan 8.250 nan 0.000 0.452 166 E N 1.226 121.438 120.200 0.020 0.000 2.160 166 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 166 E C 1.829 178.449 176.600 0.033 0.000 0.991 166 E CA 0.960 57.373 56.400 0.022 0.000 0.810 166 E CB 0.038 29.747 29.700 0.015 0.000 0.742 166 E HN 0.296 nan 8.360 nan 0.000 0.466 167 I N 0.674 121.264 120.570 0.033 0.000 2.296 167 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 167 I C 2.163 178.334 176.117 0.090 0.000 1.087 167 I CA 0.855 62.182 61.300 0.047 0.000 1.393 167 I CB -0.231 37.779 38.000 0.016 0.000 1.093 167 I HN 0.109 nan 8.210 nan 0.000 0.421 168 E N 1.008 121.253 120.200 0.075 0.000 2.333 168 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 168 E C 1.550 178.240 176.600 0.151 0.000 1.010 168 E CA 0.822 57.301 56.400 0.132 0.000 0.841 168 E CB -0.091 29.655 29.700 0.077 0.000 0.757 168 E HN 0.525 nan 8.360 nan 0.000 0.508 169 N N 0.425 119.180 118.700 0.093 0.000 2.176 169 N HA -0.035 4.705 4.740 -0.000 0.000 0.187 169 N C 1.727 177.271 175.510 0.056 0.000 1.043 169 N CA 0.404 53.489 53.050 0.059 0.000 0.851 169 N CB -0.287 38.222 38.487 0.036 0.000 1.018 169 N HN 0.040 nan 8.380 nan 0.000 0.436 170 R N 0.935 121.472 120.500 0.062 0.000 2.136 170 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 170 R C 2.230 178.571 176.300 0.068 0.000 1.131 170 R CA 1.471 57.604 56.100 0.055 0.000 0.937 170 R CB -1.222 29.114 30.300 0.061 0.000 0.863 170 R HN 0.436 nan 8.270 nan 0.000 0.435 171 Y N 1.909 122.208 120.300 -0.001 0.000 2.207 171 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 171 Y C 2.292 178.191 175.900 -0.002 0.000 1.156 171 Y CA 1.604 59.703 58.100 -0.001 0.000 1.182 171 Y CB -0.130 38.329 38.460 -0.001 0.000 0.979 171 Y HN -0.153 nan 8.280 nan 0.000 0.521 172 K N 1.390 121.673 120.400 -0.196 0.000 1.978 172 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 172 K C 1.859 178.302 176.600 -0.263 0.000 1.049 172 K CA 2.287 58.393 56.287 -0.301 0.000 0.939 172 K CB -0.757 31.705 32.500 -0.064 0.000 0.721 172 K HN 0.792 nan 8.250 nan 0.000 0.441 173 E N 0.193 120.312 120.200 -0.135 0.000 2.510 173 E HA -0.087 4.263 4.350 -0.000 0.000 0.202 173 E C 1.577 178.113 176.600 -0.107 0.000 1.072 173 E CA 0.633 56.974 56.400 -0.099 0.000 0.883 173 E CB -0.002 29.667 29.700 -0.051 0.000 0.818 173 E HN 0.008 nan 8.360 nan 0.000 0.548 174 V N 0.978 120.800 119.914 -0.154 0.000 2.581 174 V HA -0.102 4.018 4.120 -0.000 0.000 0.240 174 V C 2.328 178.333 176.094 -0.149 0.000 1.054 174 V CA 1.124 63.354 62.300 -0.118 0.000 1.076 174 V CB -0.269 31.510 31.823 -0.073 0.000 0.748 174 V HN 0.139 nan 8.190 nan 0.000 0.474 175 K N 0.295 120.531 120.400 -0.273 0.000 2.218 175 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 175 K C 1.841 178.357 176.600 -0.141 0.000 1.046 175 K CA 1.492 57.642 56.287 -0.227 0.000 0.933 175 K CB -0.222 32.051 32.500 -0.377 0.000 0.728 175 K HN 0.439 nan 8.250 nan 0.000 0.454 176 I N 0.550 121.035 120.570 -0.141 0.000 2.055 176 I HA -0.326 3.844 4.170 -0.000 0.000 0.228 176 I C 2.355 178.434 176.117 -0.064 0.000 1.050 176 I CA 0.984 62.230 61.300 -0.090 0.000 1.326 176 I CB -0.483 37.468 38.000 -0.081 0.000 1.077 176 I HN 0.120 nan 8.210 nan 0.000 0.392 177 R N 0.931 121.397 120.500 -0.057 0.000 2.159 177 R HA -0.216 4.124 4.340 -0.000 0.000 0.252 177 R C 2.088 178.367 176.300 -0.034 0.000 1.144 177 R CA 1.825 57.901 56.100 -0.040 0.000 0.961 177 R CB -1.313 28.965 30.300 -0.036 0.000 0.877 177 R HN 0.517 nan 8.270 nan 0.000 0.444 178 I N 0.572 121.119 120.570 -0.039 0.000 2.226 178 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 178 I C 1.993 178.096 176.117 -0.023 0.000 1.100 178 I CA 1.364 62.648 61.300 -0.027 0.000 1.374 178 I CB -0.298 37.688 38.000 -0.024 0.000 1.057 178 I HN 0.269 nan 8.210 nan 0.000 0.413 179 E N -0.235 119.946 120.200 -0.031 0.000 2.230 179 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 179 E C 1.880 178.468 176.600 -0.021 0.000 0.987 179 E CA 0.754 57.140 56.400 -0.024 0.000 0.841 179 E CB 0.336 30.019 29.700 -0.028 0.000 0.783 179 E HN 0.348 nan 8.360 nan 0.000 0.481 180 S N -0.436 115.249 115.700 -0.025 0.000 3.036 180 S HA -0.010 4.460 4.470 -0.000 0.000 0.194 180 S C 1.901 176.490 174.600 -0.019 0.000 0.797 180 S CA 0.240 58.427 58.200 -0.021 0.000 0.822 180 S CB -0.185 63.000 63.200 -0.024 0.000 0.810 180 S HN 0.085 nan 8.310 nan 0.000 0.629 181 T N 2.120 116.661 114.554 -0.022 0.000 2.792 181 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 181 T C 1.500 176.191 174.700 -0.016 0.000 1.059 181 T CA 1.403 63.492 62.100 -0.019 0.000 1.136 181 T CB -0.228 68.627 68.868 -0.021 0.000 0.846 181 T HN 0.122 nan 8.240 nan 0.000 0.489 182 V N 0.166 120.070 119.914 -0.015 0.000 2.870 182 V HA 0.297 4.417 4.120 -0.000 0.000 0.232 182 V C 2.554 178.642 176.094 -0.010 0.000 1.161 182 V CA 0.688 62.980 62.300 -0.012 0.000 1.204 182 V CB -0.785 31.031 31.823 -0.011 0.000 1.003 182 V HN 0.390 nan 8.190 nan 0.000 0.499 183 A N 0.477 123.292 122.820 -0.010 0.000 2.186 183 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 183 A C 2.082 179.662 177.584 -0.007 0.000 1.159 183 A CA 1.886 53.919 52.037 -0.007 0.000 0.680 183 A CB -0.846 18.150 19.000 -0.007 0.000 0.787 183 A HN 0.586 nan 8.150 nan 0.000 0.467 184 G N -1.195 107.599 108.800 -0.009 0.000 2.447 184 G HA2 0.012 3.972 3.960 -0.000 0.000 0.211 184 G HA3 0.012 3.972 3.960 -0.000 0.000 0.211 184 G C 1.773 176.668 174.900 -0.008 0.000 1.184 184 G CA 0.952 46.047 45.100 -0.009 0.000 0.813 184 G HN 0.469 nan 8.290 nan 0.000 0.540 185 S N 0.703 116.397 115.700 -0.009 0.000 2.356 185 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 185 S C 2.251 176.847 174.600 -0.007 0.000 1.032 185 S CA 0.574 58.768 58.200 -0.009 0.000 1.005 185 S CB -0.356 62.838 63.200 -0.010 0.000 0.867 185 S HN 0.135 nan 8.310 nan 0.000 0.449 186 L N 1.428 122.648 121.223 -0.006 0.000 1.997 186 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 186 L C 2.570 179.439 176.870 -0.002 0.000 1.074 186 L CA 1.946 56.784 54.840 -0.003 0.000 0.763 186 L CB -0.934 41.123 42.059 -0.003 0.000 0.890 186 L HN 0.211 nan 8.230 nan 0.000 0.434 187 R N -0.258 120.241 120.500 -0.002 0.000 2.061 187 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 187 R C 2.151 178.452 176.300 0.002 0.000 1.140 187 R CA 1.529 57.629 56.100 0.001 0.000 0.940 187 R CB -0.881 29.419 30.300 0.000 0.000 0.839 187 R HN 0.193 nan 8.270 nan 0.000 0.429 188 S N 0.108 115.808 115.700 -0.001 0.000 2.805 188 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 188 S C 1.215 175.814 174.600 -0.002 0.000 0.968 188 S CA 0.488 58.688 58.200 -0.000 0.000 0.976 188 S CB -0.179 63.019 63.200 -0.005 0.000 0.787 188 S HN 0.264 nan 8.310 nan 0.000 0.533 189 M N -0.248 119.352 119.600 -0.000 0.000 2.838 189 M HA 0.180 4.660 4.480 -0.000 0.000 0.251 189 M C 1.930 178.234 176.300 0.006 0.000 1.393 189 M CA 0.502 55.802 55.300 -0.001 0.000 1.196 189 M CB -0.020 32.578 32.600 -0.003 0.000 1.276 189 M HN 0.025 nan 8.290 nan 0.000 0.541 190 K N -0.150 120.254 120.400 0.008 0.000 2.574 190 K HA -0.063 4.257 4.320 -0.000 0.000 0.193 190 K C 1.636 178.249 176.600 0.020 0.000 1.035 190 K CA 0.882 57.176 56.287 0.011 0.000 0.982 190 K CB 0.152 32.657 32.500 0.008 0.000 0.795 190 K HN 0.115 nan 8.250 nan 0.000 0.491 191 S N -0.667 115.048 115.700 0.024 0.000 2.398 191 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 191 S C 1.717 176.358 174.600 0.069 0.000 1.046 191 S CA 0.464 58.689 58.200 0.043 0.000 0.953 191 S CB 0.022 63.245 63.200 0.038 0.000 0.856 191 S HN 0.155 nan 8.310 nan 0.000 0.506 192 V N 2.753 122.691 119.914 0.039 0.000 2.255 192 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 192 V C 2.352 178.475 176.094 0.047 0.000 1.051 192 V CA 1.921 64.234 62.300 0.023 0.000 1.018 192 V CB -0.711 31.099 31.823 -0.023 0.000 0.641 192 V HN 0.451 nan 8.190 nan 0.000 0.445 193 L N -0.524 120.717 121.223 0.031 0.000 2.079 193 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 193 L C 2.554 179.452 176.870 0.046 0.000 1.081 193 L CA 1.947 56.805 54.840 0.030 0.000 0.752 193 L CB -0.514 41.555 42.059 0.017 0.000 0.896 193 L HN 0.407 nan 8.230 nan 0.000 0.433 194 E N -1.167 119.064 120.200 0.052 0.000 2.107 194 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 194 E C 2.214 178.856 176.600 0.070 0.000 0.982 194 E CA 0.639 57.066 56.400 0.045 0.000 0.809 194 E CB 0.049 29.768 29.700 0.032 0.000 0.756 194 E HN 0.430 nan 8.360 nan 0.000 0.459 195 H N 0.963 120.029 119.070 -0.007 0.000 2.321 195 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 195 H C 2.171 177.495 175.328 -0.007 0.000 1.087 195 H CA 1.386 57.429 56.048 -0.007 0.000 1.319 195 H CB -0.282 29.475 29.762 -0.008 0.000 1.379 195 H HN 0.175 nan 8.280 nan 0.000 0.501 196 L N 0.250 121.611 121.223 0.230 0.000 2.013 196 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 196 L C 3.101 180.022 176.870 0.085 0.000 1.073 196 L CA 1.539 56.462 54.840 0.139 0.000 0.753 196 L CB -0.514 41.581 42.059 0.061 0.000 0.890 196 L HN 0.235 nan 8.230 nan 0.000 0.432 197 R N 0.040 120.573 120.500 0.055 0.000 2.097 197 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 197 R C 2.327 178.634 176.300 0.011 0.000 1.135 197 R CA 1.911 58.027 56.100 0.025 0.000 0.934 197 R CB -0.456 29.853 30.300 0.015 0.000 0.846 197 R HN 0.392 nan 8.270 nan 0.000 0.431 198 A N 1.231 124.046 122.820 -0.008 0.000 1.986 198 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 198 A C 2.079 179.645 177.584 -0.030 0.000 1.171 198 A CA 1.940 53.953 52.037 -0.041 0.000 0.640 198 A CB -0.513 18.426 19.000 -0.101 0.000 0.811 198 A HN 0.439 nan 8.150 nan 0.000 0.451 199 K N -0.720 119.685 120.400 0.008 0.000 2.057 199 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 199 K C 2.056 178.667 176.600 0.018 0.000 1.049 199 K CA 1.690 57.997 56.287 0.032 0.000 0.931 199 K CB -0.270 32.292 32.500 0.104 0.000 0.714 199 K HN 0.503 nan 8.250 nan 0.000 0.440 200 M N 0.535 120.147 119.600 0.020 0.000 2.159 200 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 200 M C 2.244 178.545 176.300 0.001 0.000 1.063 200 M CA 1.684 56.991 55.300 0.011 0.000 1.110 200 M CB -0.449 32.158 32.600 0.013 0.000 1.374 200 M HN 0.258 nan 8.290 nan 0.000 0.411 201 Q N 0.150 119.948 119.800 -0.004 0.000 1.993 201 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 201 Q C 2.161 178.153 176.000 -0.013 0.000 0.984 201 Q CA 1.358 57.155 55.803 -0.010 0.000 0.837 201 Q CB -0.220 28.510 28.738 -0.014 0.000 0.902 201 Q HN 0.450 nan 8.270 nan 0.000 0.423 202 R N -0.012 120.477 120.500 -0.017 0.000 2.154 202 R HA -0.184 4.156 4.340 -0.000 0.000 0.248 202 R C 2.167 178.458 176.300 -0.016 0.000 1.155 202 R CA 1.513 57.601 56.100 -0.020 0.000 0.979 202 R CB -0.234 30.052 30.300 -0.024 0.000 0.869 202 R HN 0.365 nan 8.270 nan 0.000 0.452 203 M N -0.479 119.115 119.600 -0.010 0.000 2.134 203 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 203 M C 2.229 178.524 176.300 -0.008 0.000 1.076 203 M CA 1.406 56.701 55.300 -0.008 0.000 1.143 203 M CB -0.134 32.466 32.600 -0.001 0.000 1.346 203 M HN 0.091 nan 8.290 nan 0.000 0.421 204 E N 0.621 120.817 120.200 -0.006 0.000 2.118 204 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 204 E C 1.651 178.246 176.600 -0.009 0.000 0.992 204 E CA 1.880 58.276 56.400 -0.006 0.000 0.804 204 E CB 0.108 29.805 29.700 -0.005 0.000 0.741 204 E HN 0.583 nan 8.360 nan 0.000 0.458 205 E N 0.359 120.552 120.200 -0.012 0.000 2.046 205 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 205 E C 1.959 178.550 176.600 -0.015 0.000 0.982 205 E CA 1.329 57.721 56.400 -0.013 0.000 0.800 205 E CB -0.541 29.149 29.700 -0.016 0.000 0.756 205 E HN 0.218 nan 8.360 nan 0.000 0.449 206 A N 1.111 123.920 122.820 -0.018 0.000 1.986 206 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 206 A C 2.232 179.805 177.584 -0.018 0.000 1.171 206 A CA 1.651 53.675 52.037 -0.022 0.000 0.640 206 A CB -0.624 18.361 19.000 -0.026 0.000 0.811 206 A HN 0.377 nan 8.150 nan 0.000 0.451 207 I N -0.490 120.072 120.570 -0.013 0.000 2.277 207 I HA -0.112 4.058 4.170 -0.000 0.000 0.243 207 I C 2.098 178.209 176.117 -0.009 0.000 1.094 207 I CA 1.144 62.438 61.300 -0.010 0.000 1.393 207 I CB -1.121 36.875 38.000 -0.007 0.000 1.078 207 I HN 0.211 nan 8.210 nan 0.000 0.417 208 K N 0.547 120.942 120.400 -0.009 0.000 2.103 208 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 208 K C 2.074 178.669 176.600 -0.009 0.000 1.048 208 K CA 1.361 57.643 56.287 -0.008 0.000 0.930 208 K CB -0.936 31.559 32.500 -0.008 0.000 0.716 208 K HN 0.289 nan 8.250 nan 0.000 0.444 209 T N 1.692 116.238 114.554 -0.012 0.000 2.708 209 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 209 T C 1.908 176.600 174.700 -0.013 0.000 1.037 209 T CA 1.139 63.230 62.100 -0.014 0.000 1.146 209 T CB -0.006 68.851 68.868 -0.017 0.000 0.865 209 T HN 0.140 nan 8.240 nan 0.000 0.435 210 Q N 0.895 120.687 119.800 -0.014 0.000 2.079 210 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 210 Q C 2.316 178.311 176.000 -0.009 0.000 0.974 210 Q CA 1.336 57.131 55.803 -0.013 0.000 0.840 210 Q CB -0.346 28.384 28.738 -0.013 0.000 0.898 210 Q HN 0.492 nan 8.270 nan 0.000 0.430 211 K N 0.580 120.975 120.400 -0.007 0.000 2.032 211 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 211 K C 1.892 178.489 176.600 -0.005 0.000 1.048 211 K CA 1.723 58.007 56.287 -0.005 0.000 0.927 211 K CB -0.003 32.495 32.500 -0.004 0.000 0.712 211 K HN -0.027 nan 8.250 nan 0.000 0.441 212 E N 1.034 121.230 120.200 -0.006 0.000 2.058 212 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 212 E C 1.631 178.228 176.600 -0.005 0.000 0.997 212 E CA 1.466 57.863 56.400 -0.005 0.000 0.801 212 E CB -0.234 29.462 29.700 -0.006 0.000 0.746 212 E HN 0.411 nan 8.360 nan 0.000 0.450 213 L N -0.263 120.956 121.223 -0.007 0.000 2.675 213 L HA 0.011 4.351 4.340 -0.000 0.000 0.238 213 L C 0.926 177.794 176.870 -0.004 0.000 1.155 213 L CA -0.106 54.730 54.840 -0.007 0.000 0.881 213 L CB -0.020 42.033 42.059 -0.011 0.000 1.008 213 L HN 0.245 nan 8.230 nan 0.000 0.443 214 C N -2.061 117.237 119.300 -0.002 0.000 3.000 214 C HA 0.109 4.569 4.460 -0.000 0.000 0.286 214 C C 2.594 177.585 174.990 0.002 0.000 1.343 214 C CA -0.112 58.906 59.018 0.001 0.000 1.742 214 C CB -0.409 27.332 27.740 0.001 0.000 2.200 214 C HN 0.510 nan 8.230 nan 0.000 0.621 215 S N 1.323 117.023 115.700 0.001 0.000 2.382 215 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 215 S C 0.893 175.496 174.600 0.004 0.000 1.027 215 S CA 1.529 59.730 58.200 0.002 0.000 0.991 215 S CB 0.007 63.207 63.200 0.001 0.000 0.823 215 S HN 0.692 nan 8.310 nan 0.000 0.469 216 A N 2.132 124.955 122.820 0.005 0.000 2.342 216 A HA 0.723 5.043 4.320 -0.000 0.000 0.323 216 A C -2.261 175.329 177.584 0.011 0.000 1.125 216 A CA -1.702 50.340 52.037 0.008 0.000 0.785 216 A CB 0.904 19.909 19.000 0.007 0.000 1.221 216 A HN 0.435 nan 8.150 nan 0.000 0.463 217 P HA 0.378 nan 4.420 nan 0.000 0.277 217 P C 0.083 177.401 177.300 0.030 0.000 1.276 217 P CA -0.223 62.890 63.100 0.022 0.000 0.788 217 P CB 0.416 32.130 31.700 0.023 0.000 1.114 218 C N -1.656 117.672 119.300 0.046 0.000 2.347 218 C HA 0.916 5.376 4.460 -0.000 0.000 0.366 218 C C 0.345 175.377 174.990 0.071 0.000 1.241 218 C CA -0.218 58.836 59.018 0.060 0.000 2.360 218 C CB 0.409 28.201 27.740 0.087 0.000 2.290 218 C HN 0.792 nan 8.230 nan 0.000 0.587 219 T N -1.453 113.150 114.554 0.082 0.000 2.932 219 T HA 0.627 4.977 4.350 -0.000 0.000 0.318 219 T C -0.910 173.850 174.700 0.099 0.000 1.265 219 T CA -0.492 61.654 62.100 0.076 0.000 1.036 219 T CB 0.884 69.781 68.868 0.049 0.000 1.209 219 T HN 1.952 nan 8.240 nan 0.000 0.484 220 V N 0.867 120.834 119.914 0.087 0.000 2.378 220 V HA 0.607 4.727 4.120 -0.000 0.000 0.288 220 V C -0.052 176.075 176.094 0.055 0.000 1.016 220 V CA -0.824 61.531 62.300 0.091 0.000 0.840 220 V CB 1.193 33.061 31.823 0.075 0.000 0.994 220 V HN 0.944 nan 8.190 nan 0.000 0.431 221 N N 2.105 120.835 118.700 0.051 0.000 2.214 221 N HA 0.126 4.866 4.740 -0.000 0.000 0.214 221 N C 0.752 176.277 175.510 0.026 0.000 1.132 221 N CA 0.236 53.305 53.050 0.033 0.000 0.856 221 N CB 0.780 39.284 38.487 0.028 0.000 1.020 221 N HN 0.944 nan 8.380 nan 0.000 0.509 222 c N 1.124 119.743 118.600 0.032 0.000 2.679 222 c HA 0.320 4.890 4.570 -0.000 0.000 0.417 222 c C 1.329 175.422 174.090 0.006 0.000 1.302 222 c CA -1.299 55.041 56.329 0.018 0.000 1.973 222 c CB -0.107 42.416 42.510 0.021 0.000 2.715 222 c HN 0.272 nan 8.230 nan 0.000 0.628 223 R N 1.171 121.664 120.500 -0.012 0.000 2.954 223 R HA 0.534 4.874 4.340 -0.000 0.000 0.276 223 R C 0.043 176.325 176.300 -0.031 0.000 1.218 223 R CA -0.222 55.862 56.100 -0.026 0.000 1.149 223 R CB 0.025 30.302 30.300 -0.039 0.000 1.112 223 R HN 0.852 nan 8.270 nan 0.000 0.577 224 V N 0.721 120.602 119.914 -0.054 0.000 2.577 224 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 224 V C -2.482 173.552 176.094 -0.099 0.000 1.042 224 V CA -2.258 60.009 62.300 -0.056 0.000 0.872 224 V CB 1.722 33.485 31.823 -0.099 0.000 0.998 224 V HN 0.544 nan 8.190 nan 0.000 0.423 225 P HA 0.190 nan 4.420 nan 0.000 0.265 225 P C 0.821 178.077 177.300 -0.074 0.000 1.193 225 P CA -0.062 62.942 63.100 -0.160 0.000 0.765 225 P CB 1.247 32.730 31.700 -0.362 0.000 0.823 226 V N 3.061 122.942 119.914 -0.055 0.000 2.379 226 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 226 V C 1.369 177.462 176.094 -0.003 0.000 1.044 226 V CA 0.911 63.188 62.300 -0.039 0.000 1.036 226 V CB -0.144 31.657 31.823 -0.037 0.000 0.664 226 V HN 0.414 nan 8.190 nan 0.000 0.453 227 V N 0.146 120.080 119.914 0.033 0.000 2.872 227 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 227 V C 0.214 176.381 176.094 0.122 0.000 1.072 227 V CA 1.213 63.556 62.300 0.071 0.000 1.148 227 V CB 1.473 33.357 31.823 0.102 0.000 0.954 227 V HN 0.526 nan 8.190 nan 0.000 0.490 228 S N 2.743 118.487 115.700 0.074 0.000 2.703 228 S HA 0.898 5.368 4.470 -0.000 0.000 0.273 228 S C -0.462 174.143 174.600 0.009 0.000 1.178 228 S CA 0.150 58.390 58.200 0.066 0.000 0.838 228 S CB 1.275 64.509 63.200 0.055 0.000 1.178 228 S HN 1.743 nan 8.310 nan 0.000 0.494 229 G N 0.295 109.086 108.800 -0.014 0.000 2.428 229 G HA2 0.339 4.299 3.960 -0.000 0.000 0.305 229 G HA3 0.339 4.299 3.960 -0.000 0.000 0.305 229 G C 0.048 174.925 174.900 -0.039 0.000 1.260 229 G CA -0.032 45.053 45.100 -0.024 0.000 0.853 229 G HN 0.616 nan 8.290 nan 0.000 0.480 230 M N -0.690 118.901 119.600 -0.015 0.000 2.155 230 M HA 0.214 4.694 4.480 -0.000 0.000 0.258 230 M C 1.301 177.598 176.300 -0.006 0.000 1.092 230 M CA 1.074 56.372 55.300 -0.002 0.000 1.153 230 M CB -0.222 32.400 32.600 0.038 0.000 1.316 230 M HN 0.580 nan 8.290 nan 0.000 0.431 231 H N -1.971 117.055 119.070 -0.074 0.000 2.669 231 H HA 0.203 4.759 4.556 -0.000 0.000 0.318 231 H C 0.513 175.772 175.328 -0.115 0.000 1.429 231 H CA -0.646 55.354 56.048 -0.081 0.000 1.460 231 H CB 1.350 31.061 29.762 -0.084 0.000 1.784 231 H HN 0.200 nan 8.280 nan 0.000 0.750 232 c N 0.360 118.819 118.600 -0.235 0.000 2.485 232 c HA -0.007 4.563 4.570 -0.000 0.000 0.278 232 c C 2.462 176.549 174.090 -0.004 0.000 1.356 232 c CA 0.865 57.094 56.329 -0.167 0.000 1.747 232 c CB -0.597 41.792 42.510 -0.202 0.000 2.001 232 c HN 0.918 nan 8.230 nan 0.000 0.501 233 E N 2.072 122.412 120.200 0.233 0.000 2.070 233 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 233 E C 1.463 178.078 176.600 0.025 0.000 1.004 233 E CA 2.177 58.589 56.400 0.020 0.000 0.805 233 E CB -0.422 29.167 29.700 -0.184 0.000 0.744 233 E HN 0.561 nan 8.360 nan 0.000 0.451 234 D N -0.561 119.858 120.400 0.032 0.000 2.123 234 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 234 D C 1.918 178.210 176.300 -0.014 0.000 0.992 234 D CA 1.534 55.535 54.000 0.003 0.000 0.833 234 D CB -0.140 40.665 40.800 0.008 0.000 0.954 234 D HN 0.328 nan 8.370 nan 0.000 0.455 235 I N -0.411 120.129 120.570 -0.051 0.000 2.226 235 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 235 I C 1.982 178.052 176.117 -0.079 0.000 1.100 235 I CA 0.877 62.109 61.300 -0.112 0.000 1.374 235 I CB -0.364 37.448 38.000 -0.314 0.000 1.057 235 I HN 0.149 nan 8.210 nan 0.000 0.413 236 Y N 2.228 122.425 120.300 -0.171 0.000 2.097 236 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 236 Y C 2.645 178.493 175.900 -0.087 0.000 1.152 236 Y CA 1.724 59.747 58.100 -0.128 0.000 1.136 236 Y CB -0.298 38.089 38.460 -0.122 0.000 0.975 236 Y HN 0.013 nan 8.280 nan 0.000 0.498 237 R N 0.067 120.598 120.500 0.052 0.000 2.303 237 R HA -0.159 4.181 4.340 -0.000 0.000 0.225 237 R C 0.972 177.227 176.300 -0.074 0.000 1.114 237 R CA 1.511 57.600 56.100 -0.018 0.000 1.007 237 R CB -0.574 29.729 30.300 0.005 0.000 0.861 237 R HN 0.560 nan 8.270 nan 0.000 0.471 238 N N -0.750 117.903 118.700 -0.078 0.000 2.214 238 N HA 0.110 4.850 4.740 -0.000 0.000 0.214 238 N C 0.449 175.911 175.510 -0.080 0.000 1.132 238 N CA 0.207 53.218 53.050 -0.066 0.000 0.856 238 N CB 1.462 39.927 38.487 -0.037 0.000 1.020 238 N HN 0.317 nan 8.380 nan 0.000 0.509 239 G N 0.456 109.169 108.800 -0.145 0.000 2.213 239 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 239 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 239 G C 0.438 175.276 174.900 -0.103 0.000 0.992 239 G CA -0.300 44.717 45.100 -0.139 0.000 0.632 239 G HN 0.396 nan 8.290 nan 0.000 0.511 240 G N 0.199 108.956 108.800 -0.071 0.000 2.428 240 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 240 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 240 G C 0.802 175.679 174.900 -0.038 0.000 1.059 240 G CA -0.181 44.940 45.100 0.035 0.000 1.194 240 G HN 0.234 nan 8.290 nan 0.000 0.435 241 R N 1.133 121.639 120.500 0.009 0.000 2.404 241 R HA 0.102 4.442 4.340 -0.000 0.000 0.237 241 R C 1.194 177.566 176.300 0.120 0.000 0.907 241 R CA 0.139 56.250 56.100 0.017 0.000 1.063 241 R CB -0.182 30.067 30.300 -0.084 0.000 1.134 241 R HN 0.605 nan 8.270 nan 0.000 0.529 242 T N -1.030 113.614 114.554 0.150 0.000 2.909 242 T HA 0.450 4.800 4.350 -0.000 0.000 0.286 242 T C 0.310 175.124 174.700 0.191 0.000 1.002 242 T CA -0.459 61.727 62.100 0.143 0.000 1.074 242 T CB 2.113 71.040 68.868 0.098 0.000 0.984 242 T HN -0.195 nan 8.240 nan 0.000 0.495 243 S N 2.819 118.608 115.700 0.148 0.000 2.439 243 S HA 0.461 4.931 4.470 -0.000 0.000 0.282 243 S C 0.068 174.645 174.600 -0.038 0.000 1.170 243 S CA -0.732 57.543 58.200 0.125 0.000 1.054 243 S CB -0.213 63.138 63.200 0.252 0.000 0.956 243 S HN 0.901 nan 8.310 nan 0.000 0.490 244 E N 1.228 121.208 120.200 -0.367 0.000 2.429 244 E HA 0.572 4.922 4.350 -0.000 0.000 0.277 244 E C -1.406 174.749 176.600 -0.742 0.000 1.130 244 E CA -1.375 54.647 56.400 -0.630 0.000 0.875 244 E CB 0.535 30.067 29.700 -0.280 0.000 1.443 244 E HN 0.453 nan 8.360 nan 0.000 0.444 245 A N 0.717 123.224 122.820 -0.522 0.000 2.492 245 A HA 0.483 4.803 4.320 -0.000 0.000 0.254 245 A C -1.375 176.044 177.584 -0.274 0.000 1.091 245 A CA 0.268 52.122 52.037 -0.305 0.000 0.768 245 A CB -0.496 18.399 19.000 -0.174 0.000 1.028 245 A HN 0.433 nan 8.150 nan 0.000 0.498 246 Y N 0.058 120.227 120.300 -0.217 0.000 2.662 246 Y HA 0.572 5.122 4.550 -0.000 0.000 0.335 246 Y C -0.724 175.093 175.900 -0.138 0.000 1.066 246 Y CA -0.634 57.401 58.100 -0.110 0.000 1.116 246 Y CB 1.490 39.882 38.460 -0.113 0.000 1.308 246 Y HN 0.599 nan 8.280 nan 0.000 0.502 247 Y N 2.026 122.350 120.300 0.040 0.000 2.352 247 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 247 Y C -0.114 175.711 175.900 -0.125 0.000 0.992 247 Y CA -1.026 57.032 58.100 -0.069 0.000 1.100 247 Y CB 1.357 39.777 38.460 -0.068 0.000 1.192 247 Y HN 0.351 nan 8.280 nan 0.000 0.458 248 I N 0.185 120.628 120.570 -0.213 0.000 3.002 248 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 248 I C -1.156 174.729 176.117 -0.387 0.000 1.087 248 I CA -1.204 59.927 61.300 -0.281 0.000 1.017 248 I CB 2.575 40.353 38.000 -0.370 0.000 1.226 248 I HN 0.558 nan 8.210 nan 0.000 0.443 249 Q N 3.792 123.453 119.800 -0.231 0.000 3.412 249 Q HA 0.391 4.731 4.340 -0.000 0.000 0.219 249 Q C -2.405 173.566 176.000 -0.049 0.000 0.913 249 Q CA -1.510 54.206 55.803 -0.145 0.000 0.722 249 Q CB 1.806 30.518 28.738 -0.045 0.000 1.385 249 Q HN 0.563 nan 8.270 nan 0.000 0.461 250 P HA -0.001 nan 4.420 nan 0.000 0.220 250 P C -0.578 176.804 177.300 0.136 0.000 1.152 250 P CA 0.681 63.824 63.100 0.072 0.000 0.812 250 P CB 0.431 32.200 31.700 0.116 0.000 0.792 251 D N -0.061 120.451 120.400 0.186 0.000 2.349 251 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 251 D C 1.177 177.643 176.300 0.278 0.000 1.071 251 D CA -0.443 53.740 54.000 0.306 0.000 0.832 251 D CB 0.982 42.061 40.800 0.465 0.000 1.086 251 D HN -0.231 nan 8.370 nan 0.000 0.504 252 L N 2.247 123.628 121.223 0.264 0.000 2.450 252 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 252 L C 1.287 178.317 176.870 0.268 0.000 1.149 252 L CA 1.164 56.123 54.840 0.199 0.000 0.816 252 L CB -0.607 41.534 42.059 0.136 0.000 0.932 252 L HN 0.545 nan 8.230 nan 0.000 0.449 253 F N -2.268 117.713 119.950 0.052 0.000 2.664 253 F HA 0.393 4.920 4.527 -0.000 0.000 0.303 253 F C 0.495 176.332 175.800 0.061 0.000 1.092 253 F CA -1.150 56.880 58.000 0.051 0.000 1.305 253 F CB -0.623 38.407 39.000 0.050 0.000 1.054 253 F HN -0.192 nan 8.300 nan 0.000 0.565 254 S N 1.001 116.573 115.700 -0.214 0.000 2.526 254 S HA 0.353 4.823 4.470 -0.000 0.000 0.293 254 S C -0.451 174.122 174.600 -0.045 0.000 1.092 254 S CA -0.822 57.209 58.200 -0.282 0.000 0.980 254 S CB 1.864 64.858 63.200 -0.344 0.000 1.048 254 S HN 0.078 nan 8.310 nan 0.000 0.483 255 E N 1.947 122.138 120.200 -0.015 0.000 2.422 255 E HA 0.182 4.532 4.350 -0.000 0.000 0.260 255 E C -2.373 174.288 176.600 0.102 0.000 1.108 255 E CA -1.598 54.829 56.400 0.045 0.000 0.943 255 E CB -0.327 29.403 29.700 0.050 0.000 0.961 255 E HN 0.258 nan 8.360 nan 0.000 0.443 256 P HA 0.141 nan 4.420 nan 0.000 0.278 256 P C -1.095 176.298 177.300 0.156 0.000 1.238 256 P CA 0.019 63.151 63.100 0.053 0.000 0.794 256 P CB 0.240 32.000 31.700 0.100 0.000 0.955 257 Y N -1.006 119.298 120.300 0.007 0.000 2.536 257 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 257 Y C -0.020 175.614 175.900 -0.444 0.000 1.000 257 Y CA -1.819 56.180 58.100 -0.170 0.000 1.051 257 Y CB 1.226 39.596 38.460 -0.149 0.000 1.259 257 Y HN 0.111 nan 8.280 nan 0.000 0.468 258 K N 1.903 121.967 120.400 -0.559 0.000 2.350 258 K HA 0.539 4.859 4.320 -0.000 0.000 0.279 258 K C -1.435 174.987 176.600 -0.297 0.000 1.027 258 K CA -0.323 55.530 56.287 -0.722 0.000 0.969 258 K CB 0.852 32.934 32.500 -0.697 0.000 0.954 258 K HN 0.748 nan 8.250 nan 0.000 0.474 259 V N 5.230 125.004 119.914 -0.233 0.000 3.120 259 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 259 V C -1.769 174.319 176.094 -0.009 0.000 1.238 259 V CA -0.963 61.276 62.300 -0.102 0.000 1.008 259 V CB 1.737 33.568 31.823 0.014 0.000 1.064 259 V HN 0.740 nan 8.190 nan 0.000 0.434 260 F N 5.096 125.058 119.950 0.020 0.000 2.404 260 F HA 0.579 5.106 4.527 -0.000 0.000 0.358 260 F C 0.230 176.102 175.800 0.120 0.000 1.120 260 F CA -0.202 57.866 58.000 0.113 0.000 1.144 260 F CB 0.523 39.645 39.000 0.203 0.000 1.133 260 F HN 0.546 nan 8.300 nan 0.000 0.495 261 c N 5.228 123.781 118.600 -0.078 0.000 2.388 261 c HA 0.257 4.827 4.570 -0.000 0.000 0.362 261 c C -0.137 174.047 174.090 0.156 0.000 1.266 261 c CA -0.723 55.612 56.329 0.011 0.000 2.028 261 c CB 0.639 43.001 42.510 -0.246 0.000 2.440 261 c HN 0.653 nan 8.230 nan 0.000 0.547 262 D N 3.447 124.005 120.400 0.263 0.000 2.454 262 D HA 0.264 4.904 4.640 -0.000 0.000 0.225 262 D C 0.354 176.782 176.300 0.213 0.000 1.081 262 D CA -0.256 53.922 54.000 0.298 0.000 0.864 262 D CB 0.816 41.782 40.800 0.277 0.000 1.040 262 D HN 0.409 nan 8.370 nan 0.000 0.517 263 M N 2.261 121.960 119.600 0.165 0.000 2.428 263 M HA 0.127 4.607 4.480 -0.000 0.000 0.239 263 M C 0.953 177.335 176.300 0.137 0.000 1.121 263 M CA 0.279 55.667 55.300 0.147 0.000 1.019 263 M CB 0.131 32.855 32.600 0.206 0.000 1.485 263 M HN 0.353 nan 8.290 nan 0.000 0.484 264 E N 0.241 120.514 120.200 0.123 0.000 2.110 264 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 264 E C 0.418 177.024 176.600 0.009 0.000 0.950 264 E CA 0.125 56.568 56.400 0.072 0.000 0.840 264 E CB 0.279 30.019 29.700 0.066 0.000 0.809 264 E HN 0.182 nan 8.360 nan 0.000 0.465 265 S N 1.294 116.990 115.700 -0.007 0.000 2.566 265 S HA -0.046 4.424 4.470 -0.000 0.000 0.280 265 S C -0.094 174.468 174.600 -0.065 0.000 1.343 265 S CA -0.212 57.892 58.200 -0.161 0.000 1.036 265 S CB 0.061 63.160 63.200 -0.168 0.000 0.866 265 S HN 0.331 nan 8.310 nan 0.000 0.526 266 H N 0.810 119.808 119.070 -0.119 0.000 2.151 266 H HA -0.250 4.306 4.556 -0.000 0.000 0.329 266 H C 1.466 176.884 175.328 0.151 0.000 0.945 266 H CA 0.923 56.957 56.048 -0.022 0.000 1.093 266 H CB -1.834 27.877 29.762 -0.086 0.000 1.568 266 H HN 1.182 nan 8.280 nan 0.000 0.360 267 G N -1.419 107.414 108.800 0.056 0.000 2.176 267 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.253 267 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.253 267 G C 0.922 175.665 174.900 -0.261 0.000 0.979 267 G CA 0.825 45.883 45.100 -0.070 0.000 0.641 267 G HN 1.596 nan 8.290 nan 0.000 0.530 268 G N -0.919 107.854 108.800 -0.046 0.000 2.806 268 G HA2 0.407 4.367 3.960 -0.000 0.000 0.236 268 G HA3 0.407 4.367 3.960 -0.000 0.000 0.236 268 G C 1.660 176.294 174.900 -0.442 0.000 1.387 268 G CA 1.403 46.413 45.100 -0.151 0.000 0.884 268 G HN 2.530 nan 8.290 nan 0.000 0.560 269 G N -2.573 106.022 108.800 -0.342 0.000 2.143 269 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 269 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 269 G C 0.339 175.084 174.900 -0.258 0.000 0.981 269 G CA 0.972 45.879 45.100 -0.321 0.000 0.665 269 G HN 1.458 nan 8.290 nan 0.000 0.528 270 W N 1.153 122.435 121.300 -0.031 0.000 2.358 270 W HA 0.563 5.223 4.660 -0.000 0.000 0.307 270 W C 0.516 177.015 176.519 -0.033 0.000 1.203 270 W CA -0.419 56.929 57.345 0.004 0.000 1.279 270 W CB 1.110 30.559 29.460 -0.019 0.000 1.264 270 W HN 0.022 nan 8.180 nan 0.000 0.474 271 T N 3.745 118.379 114.554 0.135 0.000 2.747 271 T HA 0.187 4.537 4.350 -0.000 0.000 0.301 271 T C 0.120 174.861 174.700 0.070 0.000 0.952 271 T CA -0.572 61.507 62.100 -0.036 0.000 0.983 271 T CB 0.234 68.887 68.868 -0.357 0.000 0.930 271 T HN 0.049 nan 8.240 nan 0.000 0.494 272 V N 5.193 125.187 119.914 0.133 0.000 2.485 272 V HA 0.030 4.150 4.120 -0.000 0.000 0.287 272 V C 1.243 177.342 176.094 0.008 0.000 1.022 272 V CA 0.229 62.563 62.300 0.057 0.000 1.067 272 V CB 0.901 32.797 31.823 0.122 0.000 0.967 272 V HN 0.807 nan 8.190 nan 0.000 0.479 273 V N 3.491 123.299 119.914 -0.176 0.000 3.431 273 V HA 0.179 4.299 4.120 -0.000 0.000 0.253 273 V C 0.468 176.256 176.094 -0.510 0.000 1.184 273 V CA 0.752 62.881 62.300 -0.284 0.000 1.104 273 V CB 0.292 31.914 31.823 -0.335 0.000 0.799 273 V HN 0.902 nan 8.190 nan 0.000 0.462 274 Q N 0.794 120.314 119.800 -0.467 0.000 2.391 274 Q HA 0.392 4.732 4.340 -0.000 0.000 0.279 274 Q C -2.156 173.626 176.000 -0.363 0.000 1.028 274 Q CA -0.355 55.252 55.803 -0.327 0.000 0.836 274 Q CB 2.664 31.480 28.738 0.131 0.000 1.414 274 Q HN 0.368 nan 8.270 nan 0.000 0.397 275 N N 1.531 120.039 118.700 -0.319 0.000 2.554 275 N HA 0.368 5.108 4.740 -0.000 0.000 0.271 275 N C -1.843 173.578 175.510 -0.148 0.000 1.081 275 N CA -0.336 52.545 53.050 -0.281 0.000 0.994 275 N CB 1.123 39.342 38.487 -0.446 0.000 1.641 275 N HN 0.450 nan 8.380 nan 0.000 0.511 276 R N 2.402 122.818 120.500 -0.139 0.000 2.664 276 R HA 0.708 5.048 4.340 -0.000 0.000 0.286 276 R C -0.362 175.885 176.300 -0.087 0.000 0.967 276 R CA -0.759 55.266 56.100 -0.126 0.000 0.933 276 R CB 1.334 31.582 30.300 -0.086 0.000 1.146 276 R HN 0.397 nan 8.270 nan 0.000 0.468 277 V N 0.167 120.000 119.914 -0.136 0.000 4.472 277 V HA 0.039 4.159 4.120 -0.000 0.000 0.397 277 V C -1.938 174.040 176.094 -0.193 0.000 1.823 277 V CA 0.508 62.739 62.300 -0.116 0.000 1.781 277 V CB 0.121 31.885 31.823 -0.099 0.000 1.044 277 V HN 1.023 nan 8.190 nan 0.000 0.401 278 D N -1.142 118.938 120.400 -0.534 0.000 2.602 278 D HA 0.301 4.941 4.640 -0.000 0.000 0.215 278 D C 0.279 176.156 176.300 -0.705 0.000 1.148 278 D CA 0.214 53.908 54.000 -0.510 0.000 0.764 278 D CB 0.346 41.121 40.800 -0.042 0.000 2.364 278 D HN 0.164 nan 8.370 nan 0.000 0.484 279 G N 0.490 108.861 108.800 -0.715 0.000 3.211 279 G HA2 0.199 4.159 3.960 -0.000 0.000 0.235 279 G HA3 0.199 4.159 3.960 -0.000 0.000 0.235 279 G C 0.983 175.868 174.900 -0.025 0.000 1.032 279 G CA 0.313 45.243 45.100 -0.283 0.000 1.819 279 G HN 0.644 nan 8.290 nan 0.000 0.590 280 S N -1.072 114.633 115.700 0.007 0.000 2.561 280 S HA 0.218 4.688 4.470 -0.000 0.000 0.225 280 S C 0.904 175.611 174.600 0.178 0.000 0.977 280 S CA 0.067 58.339 58.200 0.120 0.000 0.926 280 S CB 0.292 63.616 63.200 0.207 0.000 0.769 280 S HN 0.149 nan 8.310 nan 0.000 0.533 281 S N 1.937 117.774 115.700 0.229 0.000 2.541 281 S HA 0.474 4.944 4.470 -0.000 0.000 0.280 281 S C -1.054 173.737 174.600 0.318 0.000 1.112 281 S CA -0.878 57.476 58.200 0.256 0.000 0.925 281 S CB 1.477 64.856 63.200 0.299 0.000 1.067 281 S HN 0.422 nan 8.310 nan 0.000 0.479 282 N N 0.814 119.582 118.700 0.114 0.000 2.488 282 N HA 0.308 5.048 4.740 -0.000 0.000 0.274 282 N C -0.630 174.834 175.510 -0.078 0.000 1.111 282 N CA -0.324 52.758 53.050 0.053 0.000 0.974 282 N CB 0.079 38.501 38.487 -0.109 0.000 1.089 282 N HN 0.509 nan 8.380 nan 0.000 0.465 283 F N 1.098 121.023 119.950 -0.043 0.000 2.678 283 F HA 0.378 4.905 4.527 -0.000 0.000 0.305 283 F C 1.317 177.089 175.800 -0.046 0.000 1.090 283 F CA -0.337 57.682 58.000 0.032 0.000 1.272 283 F CB 0.104 39.251 39.000 0.244 0.000 1.060 283 F HN 0.583 nan 8.300 nan 0.000 0.576 284 A N 1.764 124.571 122.820 -0.022 0.000 3.063 284 A HA 0.385 4.705 4.320 -0.000 0.000 0.263 284 A C 0.287 177.656 177.584 -0.358 0.000 1.736 284 A CA -0.291 51.686 52.037 -0.101 0.000 1.408 284 A CB -0.715 18.199 19.000 -0.143 0.000 1.108 284 A HN -0.043 nan 8.150 nan 0.000 0.621 285 R N 1.077 121.402 120.500 -0.291 0.000 2.732 285 R HA 0.392 4.732 4.340 -0.000 0.000 0.278 285 R C -0.595 175.729 176.300 0.040 0.000 0.976 285 R CA -0.799 55.060 56.100 -0.402 0.000 0.963 285 R CB 0.783 30.525 30.300 -0.931 0.000 1.150 285 R HN 0.641 nan 8.270 nan 0.000 0.478 286 D N 0.202 120.663 120.400 0.102 0.000 2.349 286 D HA -0.130 4.510 4.640 -0.000 0.000 0.239 286 D C 0.960 177.506 176.300 0.410 0.000 1.315 286 D CA -0.439 53.796 54.000 0.393 0.000 0.937 286 D CB 0.616 41.642 40.800 0.376 0.000 1.133 286 D HN 0.536 nan 8.370 nan 0.000 0.489 287 W N 0.591 122.054 121.300 0.272 0.000 2.358 287 W HA -0.216 4.444 4.660 -0.000 0.000 0.303 287 W C 1.350 177.988 176.519 0.197 0.000 1.208 287 W CA 1.689 59.181 57.345 0.245 0.000 1.274 287 W CB -0.458 29.122 29.460 0.200 0.000 1.138 287 W HN 0.486 nan 8.180 nan 0.000 0.515 288 N N -0.636 118.259 118.700 0.324 0.000 2.104 288 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 288 N C 1.671 177.220 175.510 0.065 0.000 1.024 288 N CA 2.695 55.854 53.050 0.183 0.000 0.853 288 N CB -0.569 38.027 38.487 0.180 0.000 1.008 288 N HN -0.067 nan 8.380 nan 0.000 0.424 289 T N -0.321 114.266 114.554 0.056 0.000 2.777 289 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 289 T C 1.382 176.114 174.700 0.053 0.000 1.040 289 T CA 0.982 63.079 62.100 -0.004 0.000 1.141 289 T CB -0.375 68.397 68.868 -0.159 0.000 0.868 289 T HN 0.267 nan 8.240 nan 0.000 0.444 290 Y N 1.371 121.657 120.300 -0.024 0.000 2.421 290 Y HA 0.053 4.603 4.550 -0.000 0.000 0.292 290 Y C 2.403 178.190 175.900 -0.188 0.000 1.136 290 Y CA 0.735 58.783 58.100 -0.087 0.000 1.255 290 Y CB -0.025 38.215 38.460 -0.368 0.000 0.991 290 Y HN 0.096 nan 8.280 nan 0.000 0.552 291 K N -0.346 119.956 120.400 -0.162 0.000 2.098 291 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 291 K C 2.179 178.716 176.600 -0.105 0.000 1.051 291 K CA 0.958 57.094 56.287 -0.252 0.000 0.957 291 K CB -0.104 32.264 32.500 -0.220 0.000 0.738 291 K HN 0.178 nan 8.250 nan 0.000 0.447 292 A N 0.885 123.683 122.820 -0.036 0.000 1.930 292 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 292 A C 0.295 177.847 177.584 -0.052 0.000 1.176 292 A CA 1.217 53.233 52.037 -0.036 0.000 0.632 292 A CB -0.090 18.905 19.000 -0.008 0.000 0.819 292 A HN 0.608 nan 8.150 nan 0.000 0.445 293 E N -2.938 117.277 120.200 0.026 0.000 6.068 293 E HA 0.082 4.432 4.350 -0.000 0.000 0.553 293 E C -1.455 175.189 176.600 0.073 0.000 1.217 293 E CA 0.327 56.718 56.400 -0.015 0.000 3.042 293 E CB -0.989 28.621 29.700 -0.150 0.000 0.783 293 E HN 0.944 nan 8.360 nan 0.000 0.262 294 F N 0.200 120.096 119.950 -0.091 0.000 2.719 294 F HA 0.778 5.305 4.527 -0.000 0.000 0.309 294 F C 0.048 175.772 175.800 -0.128 0.000 1.138 294 F CA 0.393 58.295 58.000 -0.162 0.000 0.943 294 F CB 1.147 39.976 39.000 -0.284 0.000 1.304 294 F HN 1.061 nan 8.300 nan 0.000 0.445 295 G N 1.651 110.533 108.800 0.138 0.000 2.483 295 G HA2 0.065 4.025 3.960 -0.000 0.000 0.521 295 G HA3 0.065 4.025 3.960 -0.000 0.000 0.521 295 G C -2.173 172.720 174.900 -0.012 0.000 1.278 295 G CA -0.920 44.230 45.100 0.084 0.000 0.965 295 G HN 0.973 nan 8.290 nan 0.000 0.504 296 N N -0.089 118.593 118.700 -0.031 0.000 2.392 296 N HA 0.493 5.233 4.740 -0.000 0.000 0.283 296 N C 1.139 176.494 175.510 -0.259 0.000 1.003 296 N CA -0.707 52.209 53.050 -0.223 0.000 0.892 296 N CB 1.721 39.948 38.487 -0.432 0.000 1.193 296 N HN 0.328 nan 8.380 nan 0.000 0.487 297 I N 1.509 121.834 120.570 -0.408 0.000 2.252 297 I HA -0.032 4.138 4.170 -0.000 0.000 0.245 297 I C 1.011 177.071 176.117 -0.095 0.000 1.102 297 I CA 1.054 62.072 61.300 -0.470 0.000 1.385 297 I CB -0.253 37.444 38.000 -0.504 0.000 1.064 297 I HN 0.650 nan 8.210 nan 0.000 0.414 298 A N -1.917 120.765 122.820 -0.229 0.000 2.601 298 A HA 0.640 4.960 4.320 -0.000 0.000 0.291 298 A C -1.491 175.895 177.584 -0.329 0.000 1.075 298 A CA -0.572 51.380 52.037 -0.142 0.000 0.671 298 A CB 0.412 19.524 19.000 0.187 0.000 1.277 298 A HN -0.081 nan 8.150 nan 0.000 0.417 299 F N 0.222 120.233 119.950 0.102 0.000 2.556 299 F HA 0.633 5.160 4.527 -0.000 0.000 0.327 299 F C 1.238 177.074 175.800 0.059 0.000 1.059 299 F CA -0.259 57.780 58.000 0.065 0.000 0.953 299 F CB 1.727 40.761 39.000 0.056 0.000 1.227 299 F HN 0.793 nan 8.300 nan 0.000 0.478 300 G N 1.187 110.143 108.800 0.260 0.000 2.343 300 G HA2 0.054 4.014 3.960 -0.000 0.000 0.254 300 G HA3 0.054 4.014 3.960 -0.000 0.000 0.254 300 G C 0.665 175.639 174.900 0.123 0.000 1.277 300 G CA -0.484 44.701 45.100 0.142 0.000 0.909 300 G HN 0.763 nan 8.290 nan 0.000 0.502 301 N N 1.928 120.685 118.700 0.096 0.000 2.521 301 N HA 0.094 4.834 4.740 -0.000 0.000 0.188 301 N C 1.430 176.973 175.510 0.055 0.000 1.146 301 N CA 1.060 54.159 53.050 0.081 0.000 0.893 301 N CB 0.277 38.806 38.487 0.072 0.000 0.975 301 N HN 0.987 nan 8.380 nan 0.000 0.451 302 G N 0.275 109.104 108.800 0.048 0.000 2.561 302 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.203 302 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.203 302 G C 0.931 175.846 174.900 0.026 0.000 1.101 302 G CA 0.241 45.361 45.100 0.033 0.000 0.711 302 G HN 0.327 nan 8.290 nan 0.000 0.511 303 K N 0.532 120.946 120.400 0.024 0.000 2.027 303 K HA 0.462 4.782 4.320 -0.000 0.000 0.215 303 K C 1.244 177.854 176.600 0.015 0.000 1.027 303 K CA 1.475 57.771 56.287 0.015 0.000 0.967 303 K CB -0.663 31.843 32.500 0.010 0.000 0.867 303 K HN 0.434 nan 8.250 nan 0.000 0.449 304 S N -0.041 115.666 115.700 0.012 0.000 2.883 304 S HA 0.209 4.679 4.470 -0.000 0.000 0.227 304 S C -0.305 174.295 174.600 0.000 0.000 0.779 304 S CA -0.481 57.726 58.200 0.011 0.000 1.232 304 S CB 0.204 63.406 63.200 0.002 0.000 1.314 304 S HN 0.366 nan 8.310 nan 0.000 0.554 305 I N -0.891 119.680 120.570 0.001 0.000 2.330 305 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 305 I C -0.147 175.973 176.117 0.005 0.000 1.001 305 I CA -0.676 60.611 61.300 -0.020 0.000 1.193 305 I CB 0.985 38.967 38.000 -0.030 0.000 1.345 305 I HN -0.021 nan 8.210 nan 0.000 0.461 306 c N 6.376 124.968 118.600 -0.014 0.000 2.485 306 c HA 0.148 4.718 4.570 -0.000 0.000 0.408 306 c C 1.371 175.485 174.090 0.041 0.000 1.034 306 c CA -0.250 56.096 56.329 0.029 0.000 1.267 306 c CB -2.130 40.380 42.510 0.000 0.000 1.703 306 c HN 0.917 nan 8.230 nan 0.000 0.530 307 N N 0.851 119.619 118.700 0.113 0.000 2.177 307 N HA 0.179 4.919 4.740 -0.000 0.000 0.218 307 N C -0.257 175.466 175.510 0.355 0.000 1.182 307 N CA -0.021 53.140 53.050 0.185 0.000 0.882 307 N CB -0.021 38.528 38.487 0.104 0.000 1.052 307 N HN 0.538 nan 8.380 nan 0.000 0.519 308 I N 2.698 123.454 120.570 0.311 0.000 2.310 308 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 308 I C -2.117 174.159 176.117 0.265 0.000 1.073 308 I CA -2.335 59.131 61.300 0.276 0.000 1.216 308 I CB 0.877 39.039 38.000 0.270 0.000 1.415 308 I HN -0.105 nan 8.210 nan 0.000 0.480 309 P HA -0.002 nan 4.420 nan 0.000 0.265 309 P C 0.026 177.285 177.300 -0.069 0.000 1.187 309 P CA 0.294 63.212 63.100 -0.303 0.000 0.766 309 P CB 1.099 32.245 31.700 -0.924 0.000 0.820 310 G N 1.971 110.722 108.800 -0.082 0.000 2.932 310 G HA2 0.341 4.301 3.960 -0.000 0.000 0.283 310 G HA3 0.341 4.301 3.960 -0.000 0.000 0.283 310 G C -0.865 174.080 174.900 0.074 0.000 1.336 310 G CA -0.620 44.453 45.100 -0.044 0.000 1.056 310 G HN 0.438 nan 8.290 nan 0.000 0.522 311 E N 0.133 120.422 120.200 0.148 0.000 2.167 311 E HA 0.412 4.762 4.350 -0.000 0.000 0.284 311 E C -1.300 175.472 176.600 0.288 0.000 1.016 311 E CA -0.035 56.498 56.400 0.222 0.000 0.817 311 E CB 1.323 31.217 29.700 0.323 0.000 1.080 311 E HN 0.522 nan 8.360 nan 0.000 0.397 312 Y N 0.192 120.564 120.300 0.120 0.000 2.713 312 Y HA 0.483 5.033 4.550 -0.000 0.000 0.335 312 Y C -1.896 173.897 175.900 -0.177 0.000 1.222 312 Y CA -1.383 56.623 58.100 -0.157 0.000 1.061 312 Y CB 1.301 39.646 38.460 -0.192 0.000 1.314 312 Y HN 0.529 nan 8.280 nan 0.000 0.453 313 W N 5.484 126.419 121.300 -0.609 0.000 2.521 313 W HA 0.511 5.171 4.660 -0.000 0.000 0.310 313 W C -1.823 174.524 176.519 -0.287 0.000 1.000 313 W CA -1.081 55.927 57.345 -0.562 0.000 1.353 313 W CB 1.653 30.451 29.460 -1.105 0.000 1.276 313 W HN 0.829 nan 8.180 nan 0.000 0.417 314 L N 5.397 126.452 121.223 -0.281 0.000 2.525 314 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 314 L C 1.213 177.772 176.870 -0.519 0.000 1.218 314 L CA 1.152 55.828 54.840 -0.274 0.000 0.878 314 L CB 0.456 42.402 42.059 -0.189 0.000 1.127 314 L HN 0.535 nan 8.230 nan 0.000 0.492 315 G N 3.401 112.010 108.800 -0.317 0.000 2.287 315 G HA2 0.050 4.010 3.960 -0.000 0.000 0.235 315 G HA3 0.050 4.010 3.960 -0.000 0.000 0.235 315 G C 0.826 175.579 174.900 -0.246 0.000 1.258 315 G CA 0.244 45.226 45.100 -0.195 0.000 0.884 315 G HN 0.882 nan 8.290 nan 0.000 0.518 316 T N 2.012 116.500 114.554 -0.110 0.000 2.699 316 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 316 T C 2.460 176.898 174.700 -0.437 0.000 1.036 316 T CA 1.751 63.652 62.100 -0.331 0.000 1.147 316 T CB -0.139 68.236 68.868 -0.822 0.000 0.862 316 T HN 0.522 nan 8.240 nan 0.000 0.446 317 K N 0.925 121.077 120.400 -0.414 0.000 2.103 317 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 317 K C 2.293 178.908 176.600 0.024 0.000 1.048 317 K CA 1.632 57.853 56.287 -0.109 0.000 0.930 317 K CB -0.874 31.629 32.500 0.005 0.000 0.716 317 K HN 0.279 nan 8.250 nan 0.000 0.444 318 T N 0.010 114.509 114.554 -0.092 0.000 2.737 318 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 318 T C 1.785 176.491 174.700 0.010 0.000 1.038 318 T CA 1.484 63.529 62.100 -0.092 0.000 1.144 318 T CB -0.263 68.410 68.868 -0.325 0.000 0.866 318 T HN -0.010 nan 8.240 nan 0.000 0.434 319 V N 1.838 121.733 119.914 -0.032 0.000 2.287 319 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 319 V C 2.397 178.589 176.094 0.164 0.000 1.053 319 V CA 2.020 64.358 62.300 0.064 0.000 1.027 319 V CB -0.874 30.976 31.823 0.045 0.000 0.646 319 V HN 0.639 nan 8.190 nan 0.000 0.447 320 H N 0.322 119.442 119.070 0.084 0.000 2.290 320 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 320 H C 2.376 177.804 175.328 0.167 0.000 1.087 320 H CA 2.153 58.303 56.048 0.169 0.000 1.291 320 H CB -0.105 29.836 29.762 0.298 0.000 1.369 320 H HN 0.372 nan 8.280 nan 0.000 0.492 321 Q N 0.831 120.796 119.800 0.275 0.000 2.135 321 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 321 Q C 2.838 178.906 176.000 0.113 0.000 0.981 321 Q CA 0.868 56.795 55.803 0.207 0.000 0.856 321 Q CB -0.599 28.301 28.738 0.270 0.000 0.902 321 Q HN 0.525 nan 8.270 nan 0.000 0.425 322 L N 0.784 122.087 121.223 0.134 0.000 2.042 322 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 322 L C 2.342 179.289 176.870 0.128 0.000 1.076 322 L CA 2.007 56.939 54.840 0.154 0.000 0.749 322 L CB -0.423 41.741 42.059 0.175 0.000 0.893 322 L HN 0.394 nan 8.230 nan 0.000 0.432 323 T N -4.253 110.349 114.554 0.081 0.000 3.067 323 T HA -0.124 4.226 4.350 -0.000 0.000 0.257 323 T C 1.868 176.543 174.700 -0.043 0.000 1.105 323 T CA 0.253 62.387 62.100 0.057 0.000 1.104 323 T CB -0.006 68.895 68.868 0.055 0.000 0.925 323 T HN 0.145 nan 8.240 nan 0.000 0.498 324 K N 1.249 121.568 120.400 -0.135 0.000 2.103 324 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 324 K C 2.410 178.974 176.600 -0.061 0.000 1.052 324 K CA 1.109 57.305 56.287 -0.150 0.000 0.945 324 K CB -0.308 32.066 32.500 -0.211 0.000 0.722 324 K HN 0.544 nan 8.250 nan 0.000 0.443 325 Q N -0.672 119.136 119.800 0.013 0.000 2.096 325 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 325 Q C -0.284 175.761 176.000 0.076 0.000 0.982 325 Q CA 1.364 57.203 55.803 0.061 0.000 0.850 325 Q CB 0.229 29.037 28.738 0.117 0.000 0.901 325 Q HN 0.266 nan 8.270 nan 0.000 0.422 326 H N -0.705 118.377 119.070 0.019 0.000 3.179 326 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 326 H C -1.225 174.117 175.328 0.023 0.000 1.382 326 H CA -0.179 55.876 56.048 0.011 0.000 1.605 326 H CB 0.635 30.398 29.762 0.001 0.000 2.343 326 H HN 0.125 nan 8.280 nan 0.000 0.372 327 T N 4.499 119.120 114.554 0.111 0.000 2.720 327 T HA -0.078 4.272 4.350 -0.000 0.000 0.255 327 T C 0.716 175.509 174.700 0.155 0.000 1.021 327 T CA 0.591 62.764 62.100 0.122 0.000 1.145 327 T CB 0.384 69.311 68.868 0.098 0.000 1.036 327 T HN 0.335 nan 8.240 nan 0.000 0.479 328 Q N 1.650 121.569 119.800 0.198 0.000 2.385 328 Q HA 0.437 4.777 4.340 -0.000 0.000 0.262 328 Q C -0.068 176.081 176.000 0.248 0.000 1.050 328 Q CA -0.916 55.004 55.803 0.195 0.000 0.903 328 Q CB 1.596 30.492 28.738 0.264 0.000 1.325 328 Q HN 0.825 nan 8.270 nan 0.000 0.485 329 Q N -0.799 119.121 119.800 0.201 0.000 2.340 329 Q HA 0.703 5.043 4.340 -0.000 0.000 0.268 329 Q C -0.990 175.193 176.000 0.305 0.000 1.031 329 Q CA -0.713 55.249 55.803 0.265 0.000 0.804 329 Q CB 2.195 31.052 28.738 0.199 0.000 1.286 329 Q HN 0.315 nan 8.270 nan 0.000 0.448 330 V N 3.845 123.912 119.914 0.255 0.000 2.834 330 V HA 0.744 4.864 4.120 -0.000 0.000 0.313 330 V C -1.373 174.788 176.094 0.112 0.000 1.060 330 V CA -0.845 61.462 62.300 0.012 0.000 0.989 330 V CB 1.820 33.405 31.823 -0.398 0.000 1.041 330 V HN 0.807 nan 8.190 nan 0.000 0.459 331 L N 5.255 126.347 121.223 -0.219 0.000 2.516 331 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 331 L C -1.860 174.801 176.870 -0.347 0.000 0.957 331 L CA -0.076 54.556 54.840 -0.347 0.000 0.860 331 L CB 1.772 43.155 42.059 -1.127 0.000 1.265 331 L HN 0.517 nan 8.230 nan 0.000 0.403 332 F N 2.607 122.426 119.950 -0.217 0.000 2.415 332 F HA 0.539 5.066 4.527 -0.000 0.000 0.348 332 F C -0.151 175.470 175.800 -0.299 0.000 1.119 332 F CA -0.330 57.533 58.000 -0.228 0.000 1.069 332 F CB 1.373 40.237 39.000 -0.227 0.000 1.124 332 F HN 0.485 nan 8.300 nan 0.000 0.472 333 D N 4.729 125.055 120.400 -0.125 0.000 2.425 333 D HA 0.503 5.143 4.640 -0.000 0.000 0.240 333 D C -0.409 175.796 176.300 -0.158 0.000 1.080 333 D CA -0.341 53.599 54.000 -0.099 0.000 0.836 333 D CB 1.194 41.948 40.800 -0.076 0.000 1.125 333 D HN 0.408 nan 8.370 nan 0.000 0.525 334 M N -0.548 118.898 119.600 -0.257 0.000 2.591 334 M HA 0.786 5.266 4.480 -0.000 0.000 0.306 334 M C -1.096 175.083 176.300 -0.201 0.000 1.190 334 M CA -0.751 54.420 55.300 -0.216 0.000 0.889 334 M CB 2.309 34.755 32.600 -0.258 0.000 1.728 334 M HN 0.006 nan 8.290 nan 0.000 0.458 335 S N 1.302 116.975 115.700 -0.045 0.000 2.547 335 S HA 0.453 4.923 4.470 -0.000 0.000 0.281 335 S C -1.217 173.480 174.600 0.162 0.000 1.118 335 S CA -0.873 57.345 58.200 0.030 0.000 0.947 335 S CB 1.797 64.958 63.200 -0.065 0.000 1.053 335 S HN 0.840 nan 8.310 nan 0.000 0.482 336 D N 0.354 120.968 120.400 0.356 0.000 2.451 336 D HA 0.139 4.779 4.640 -0.000 0.000 0.259 336 D C -0.256 176.130 176.300 0.145 0.000 1.201 336 D CA -0.765 53.467 54.000 0.386 0.000 1.028 336 D CB 0.372 41.314 40.800 0.236 0.000 1.095 336 D HN 0.583 nan 8.370 nan 0.000 0.539 337 W N -0.639 120.779 121.300 0.198 0.000 3.433 337 W HA 0.241 4.901 4.660 -0.000 0.000 0.376 337 W C 0.255 176.812 176.519 0.064 0.000 1.160 337 W CA -0.262 57.109 57.345 0.043 0.000 1.832 337 W CB -0.164 29.259 29.460 -0.062 0.000 1.011 337 W HN 0.389 nan 8.180 nan 0.000 0.766 338 E N -0.681 119.642 120.200 0.205 0.000 3.254 338 E HA 0.244 4.594 4.350 -0.000 0.000 0.184 338 E C 1.296 177.946 176.600 0.084 0.000 0.967 338 E CA 0.177 56.655 56.400 0.131 0.000 1.311 338 E CB 0.720 30.478 29.700 0.097 0.000 1.071 338 E HN 0.130 nan 8.360 nan 0.000 0.456 339 G N 1.102 109.943 108.800 0.068 0.000 2.155 339 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 339 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 339 G C 0.295 175.233 174.900 0.064 0.000 0.983 339 G CA 0.696 45.826 45.100 0.050 0.000 0.676 339 G HN 0.295 nan 8.290 nan 0.000 0.528 340 S N -0.513 115.255 115.700 0.113 0.000 2.593 340 S HA 0.849 5.319 4.470 -0.000 0.000 0.297 340 S C -0.066 174.639 174.600 0.174 0.000 1.112 340 S CA -0.122 58.178 58.200 0.166 0.000 1.043 340 S CB 2.115 65.476 63.200 0.268 0.000 1.054 340 S HN 0.666 nan 8.310 nan 0.000 0.516 341 S N 1.021 116.715 115.700 -0.010 0.000 2.566 341 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 341 S C -0.567 173.620 174.600 -0.688 0.000 1.157 341 S CA -0.842 57.193 58.200 -0.274 0.000 0.938 341 S CB 1.466 64.561 63.200 -0.174 0.000 1.087 341 S HN 0.691 nan 8.310 nan 0.000 0.474 342 V N 0.545 119.835 119.914 -1.040 0.000 3.113 342 V HA 0.823 4.943 4.120 -0.000 0.000 0.316 342 V C -1.423 174.031 176.094 -1.065 0.000 1.125 342 V CA -0.891 60.662 62.300 -1.245 0.000 1.026 342 V CB 0.837 31.813 31.823 -1.412 0.000 1.080 342 V HN 0.905 nan 8.190 nan 0.000 0.444 343 Y N -0.273 119.788 120.300 -0.399 0.000 2.693 343 Y HA 0.934 5.484 4.550 -0.000 0.000 0.331 343 Y C 0.137 175.846 175.900 -0.319 0.000 1.092 343 Y CA -0.811 57.083 58.100 -0.344 0.000 1.131 343 Y CB 2.250 40.527 38.460 -0.304 0.000 1.318 343 Y HN 1.087 nan 8.280 nan 0.000 0.510 344 A N 1.585 124.371 122.820 -0.057 0.000 2.045 344 A HA 0.354 4.674 4.320 -0.000 0.000 0.298 344 A C -1.614 176.040 177.584 0.117 0.000 1.052 344 A CA -0.864 51.192 52.037 0.032 0.000 0.961 344 A CB 0.079 19.203 19.000 0.206 0.000 1.350 344 A HN 0.648 nan 8.150 nan 0.000 0.352 345 Q N 1.228 120.952 119.800 -0.128 0.000 2.387 345 Q HA 0.826 5.166 4.340 -0.000 0.000 0.273 345 Q C -1.551 174.394 176.000 -0.092 0.000 1.089 345 Q CA -0.858 54.969 55.803 0.039 0.000 0.824 345 Q CB 1.976 30.652 28.738 -0.103 0.000 1.367 345 Q HN 0.593 nan 8.270 nan 0.000 0.443 346 Y N -0.050 120.373 120.300 0.206 0.000 2.364 346 Y HA 0.487 5.037 4.550 -0.000 0.000 0.340 346 Y C 0.842 176.859 175.900 0.195 0.000 0.975 346 Y CA -0.755 57.479 58.100 0.224 0.000 1.089 346 Y CB 2.094 40.743 38.460 0.315 0.000 1.192 346 Y HN 0.934 nan 8.280 nan 0.000 0.454 347 A N 1.896 124.858 122.820 0.236 0.000 2.070 347 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 347 A C 0.947 178.657 177.584 0.211 0.000 1.159 347 A CA 1.479 53.623 52.037 0.178 0.000 0.656 347 A CB -0.123 18.942 19.000 0.109 0.000 0.800 347 A HN 0.421 nan 8.150 nan 0.000 0.453 348 S N -1.736 114.131 115.700 0.279 0.000 2.614 348 S HA 0.623 5.093 4.470 -0.000 0.000 0.288 348 S C -1.458 173.357 174.600 0.358 0.000 1.137 348 S CA -0.544 57.812 58.200 0.260 0.000 0.992 348 S CB 0.823 64.130 63.200 0.178 0.000 1.026 348 S HN 0.421 nan 8.310 nan 0.000 0.486 349 F N 5.486 125.523 119.950 0.144 0.000 2.547 349 F HA 0.785 5.312 4.527 -0.000 0.000 0.316 349 F C -0.528 175.327 175.800 0.092 0.000 1.121 349 F CA -0.514 57.554 58.000 0.114 0.000 0.911 349 F CB 1.375 40.450 39.000 0.125 0.000 1.179 349 F HN 0.743 nan 8.300 nan 0.000 0.443 350 R N 7.242 127.442 120.500 -0.500 0.000 2.808 350 R HA 0.432 4.771 4.340 -0.000 0.000 0.254 350 R C -3.748 172.372 176.300 -0.300 0.000 1.145 350 R CA -1.214 54.710 56.100 -0.293 0.000 1.066 350 R CB 2.675 32.957 30.300 -0.031 0.000 1.268 350 R HN 0.401 nan 8.270 nan 0.000 0.447 351 P HA 0.340 nan 4.420 nan 0.000 0.305 351 P C -1.057 176.415 177.300 0.287 0.000 1.390 351 P CA -0.611 62.485 63.100 -0.006 0.000 1.054 351 P CB 2.295 34.029 31.700 0.057 0.000 1.335 352 E N 1.459 121.854 120.200 0.325 0.000 2.421 352 E HA 0.098 4.448 4.350 -0.000 0.000 0.253 352 E C 0.355 177.218 176.600 0.439 0.000 1.277 352 E CA 0.132 56.758 56.400 0.376 0.000 0.968 352 E CB 0.383 30.248 29.700 0.274 0.000 1.040 352 E HN 0.553 nan 8.360 nan 0.000 0.512 353 N N -0.571 118.254 118.700 0.208 0.000 2.326 353 N HA -0.095 4.645 4.740 -0.000 0.000 0.239 353 N C 0.824 176.004 175.510 -0.551 0.000 1.301 353 N CA 0.109 52.943 53.050 -0.361 0.000 0.909 353 N CB 0.368 38.746 38.487 -0.180 0.000 1.156 353 N HN 0.556 nan 8.380 nan 0.000 0.462 354 E N -0.135 119.503 120.200 -0.937 0.000 2.097 354 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 354 E C 1.739 178.137 176.600 -0.337 0.000 1.000 354 E CA 1.610 57.402 56.400 -1.014 0.000 0.804 354 E CB -0.488 28.898 29.700 -0.522 0.000 0.740 354 E HN 0.703 nan 8.360 nan 0.000 0.454 355 A N 0.452 123.151 122.820 -0.201 0.000 2.032 355 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 355 A C 1.825 179.369 177.584 -0.067 0.000 1.165 355 A CA 1.457 53.437 52.037 -0.094 0.000 0.645 355 A CB -0.214 18.753 19.000 -0.055 0.000 0.807 355 A HN 0.288 nan 8.150 nan 0.000 0.453 356 Q N -1.352 118.407 119.800 -0.069 0.000 2.201 356 Q HA 0.263 4.603 4.340 -0.000 0.000 0.217 356 Q C 0.890 176.920 176.000 0.050 0.000 0.860 356 Q CA 0.472 56.279 55.803 0.008 0.000 0.984 356 Q CB -0.104 28.670 28.738 0.060 0.000 1.095 356 Q HN 0.876 nan 8.270 nan 0.000 0.477 357 G N 1.247 110.074 108.800 0.044 0.000 2.283 357 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.280 357 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.280 357 G C -0.151 175.023 174.900 0.456 0.000 1.029 357 G CA 0.342 45.615 45.100 0.287 0.000 0.840 357 G HN 0.450 nan 8.290 nan 0.000 0.505 358 Y N -2.304 118.190 120.300 0.323 0.000 3.225 358 Y HA -0.268 4.282 4.550 -0.000 0.000 0.211 358 Y C 1.430 177.562 175.900 0.388 0.000 1.223 358 Y CA 1.148 59.443 58.100 0.324 0.000 1.284 358 Y CB -1.597 37.029 38.460 0.276 0.000 1.367 358 Y HN 0.829 nan 8.280 nan 0.000 0.566 359 R N 1.116 121.788 120.500 0.286 0.000 2.504 359 R HA 0.165 4.505 4.340 -0.000 0.000 0.291 359 R C 0.320 176.426 176.300 -0.322 0.000 0.974 359 R CA -0.380 55.723 56.100 0.005 0.000 1.077 359 R CB 0.216 30.413 30.300 -0.171 0.000 0.926 359 R HN 0.337 nan 8.270 nan 0.000 0.407 360 L N 5.990 126.834 121.223 -0.632 0.000 2.439 360 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 360 L C -1.293 175.019 176.870 -0.931 0.000 1.179 360 L CA 0.365 54.601 54.840 -1.006 0.000 0.828 360 L CB 0.480 41.626 42.059 -1.521 0.000 1.106 360 L HN 0.676 nan 8.230 nan 0.000 0.467 361 W N 5.950 126.992 121.300 -0.430 0.000 2.534 361 W HA 0.513 5.173 4.660 -0.000 0.000 0.292 361 W C -0.805 175.592 176.519 -0.205 0.000 1.027 361 W CA -0.960 56.240 57.345 -0.241 0.000 1.304 361 W CB 1.561 30.924 29.460 -0.161 0.000 1.187 361 W HN 0.590 nan 8.180 nan 0.000 0.356 362 V N -0.386 119.596 119.914 0.113 0.000 3.096 362 V HA 0.875 4.995 4.120 -0.000 0.000 0.319 362 V C -0.612 175.644 176.094 0.271 0.000 1.082 362 V CA -0.739 61.655 62.300 0.156 0.000 1.022 362 V CB 2.023 33.807 31.823 -0.065 0.000 1.103 362 V HN 0.293 nan 8.190 nan 0.000 0.455 363 E N 0.095 120.527 120.200 0.386 0.000 2.363 363 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 363 E C -1.748 175.065 176.600 0.355 0.000 0.953 363 E CA -0.170 56.435 56.400 0.341 0.000 0.778 363 E CB 1.465 31.286 29.700 0.201 0.000 1.220 363 E HN 0.930 nan 8.360 nan 0.000 0.431 364 D N 2.492 123.053 120.400 0.267 0.000 4.161 364 D HA -0.256 4.383 4.640 -0.000 0.000 0.246 364 D C -1.006 175.304 176.300 0.017 0.000 1.064 364 D CA 0.589 54.676 54.000 0.145 0.000 1.187 364 D CB -1.179 39.679 40.800 0.097 0.000 0.871 364 D HN 0.424 nan 8.370 nan 0.000 0.413 365 Y N 1.352 121.543 120.300 -0.183 0.000 2.281 365 Y HA 0.466 5.016 4.550 -0.000 0.000 0.337 365 Y C 0.579 176.323 175.900 -0.259 0.000 1.304 365 Y CA 0.488 58.285 58.100 -0.505 0.000 1.465 365 Y CB 0.952 39.189 38.460 -0.372 0.000 1.350 365 Y HN 0.421 nan 8.280 nan 0.000 0.575 366 S N 1.227 115.990 115.700 -1.561 0.000 2.678 366 S HA 0.644 5.114 4.470 -0.000 0.000 0.290 366 S C -0.662 173.241 174.600 -1.162 0.000 1.047 366 S CA -0.452 57.120 58.200 -1.047 0.000 0.851 366 S CB 0.713 63.641 63.200 -0.453 0.000 1.058 366 S HN 2.028 nan 8.310 nan 0.000 0.451 367 G N 1.855 110.267 108.800 -0.647 0.000 2.331 367 G HA2 0.258 4.218 3.960 -0.000 0.000 0.402 367 G HA3 0.258 4.218 3.960 -0.000 0.000 0.402 367 G C -0.592 174.245 174.900 -0.104 0.000 1.275 367 G CA 0.104 45.017 45.100 -0.312 0.000 1.003 367 G HN 1.724 nan 8.290 nan 0.000 0.500 368 N N -0.839 117.818 118.700 -0.072 0.000 2.177 368 N HA 0.479 5.219 4.740 -0.000 0.000 0.218 368 N C 1.554 176.987 175.510 -0.128 0.000 1.182 368 N CA 1.379 54.392 53.050 -0.063 0.000 0.882 368 N CB 0.738 39.141 38.487 -0.142 0.000 1.052 368 N HN 1.060 nan 8.380 nan 0.000 0.519 369 A N 0.330 123.070 122.820 -0.133 0.000 1.984 369 A HA 0.593 4.913 4.320 -0.000 0.000 0.214 369 A C 1.087 178.841 177.584 0.283 0.000 1.173 369 A CA 0.711 52.601 52.037 -0.245 0.000 0.673 369 A CB -0.515 18.116 19.000 -0.616 0.000 0.830 369 A HN 0.677 nan 8.150 nan 0.000 0.453 370 G N -0.347 108.711 108.800 0.429 0.000 3.326 370 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.681 370 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.681 370 G C -0.559 174.313 174.900 -0.047 0.000 1.255 370 G CA -0.199 45.043 45.100 0.236 0.000 0.976 370 G HN 0.338 nan 8.290 nan 0.000 0.563 371 N N 1.296 119.419 118.700 -0.961 0.000 2.797 371 N HA 0.197 4.937 4.740 -0.000 0.000 0.317 371 N C 1.730 177.112 175.510 -0.212 0.000 1.198 371 N CA 0.851 53.348 53.050 -0.923 0.000 1.176 371 N CB 0.119 38.001 38.487 -1.008 0.000 1.446 371 N HN 0.938 nan 8.380 nan 0.000 0.523 372 A N 2.708 125.459 122.820 -0.114 0.000 1.969 372 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 372 A C 2.275 179.798 177.584 -0.101 0.000 1.169 372 A CA 0.625 52.492 52.037 -0.282 0.000 0.635 372 A CB -0.121 18.331 19.000 -0.912 0.000 0.810 372 A HN 0.582 nan 8.150 nan 0.000 0.445 373 L N -1.018 120.211 121.223 0.010 0.000 2.005 373 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 373 L C 2.009 178.898 176.870 0.032 0.000 1.072 373 L CA 1.585 56.438 54.840 0.022 0.000 0.744 373 L CB -0.520 41.358 42.059 -0.302 0.000 0.895 373 L HN 0.588 nan 8.230 nan 0.000 0.433 374 L N -4.545 116.740 121.223 0.104 0.000 2.808 374 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 374 L C 1.367 178.266 176.870 0.050 0.000 1.153 374 L CA 0.694 55.591 54.840 0.094 0.000 0.956 374 L CB -0.011 42.159 42.059 0.185 0.000 1.270 374 L HN 0.054 nan 8.230 nan 0.000 0.528 375 E N 0.355 120.555 120.200 0.001 0.000 2.572 375 E HA 0.400 4.750 4.350 -0.000 0.000 0.220 375 E C 0.812 177.368 176.600 -0.072 0.000 0.945 375 E CA 0.307 56.685 56.400 -0.037 0.000 1.070 375 E CB 0.658 30.315 29.700 -0.071 0.000 1.090 375 E HN 0.475 nan 8.360 nan 0.000 0.506 376 G N 1.172 109.912 108.800 -0.100 0.000 2.877 376 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.279 376 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.279 376 G C -0.019 174.801 174.900 -0.134 0.000 1.431 376 G CA -0.420 44.596 45.100 -0.140 0.000 0.883 376 G HN 0.410 nan 8.290 nan 0.000 0.547 377 A N 0.304 123.039 122.820 -0.142 0.000 2.473 377 A HA 0.583 4.903 4.320 -0.000 0.000 0.282 377 A C 1.889 179.424 177.584 -0.081 0.000 1.163 377 A CA 1.381 53.348 52.037 -0.117 0.000 0.827 377 A CB -0.227 18.696 19.000 -0.128 0.000 1.098 377 A HN 2.375 nan 8.150 nan 0.000 0.515 378 T N 0.522 115.041 114.554 -0.058 0.000 2.897 378 T HA -0.269 4.081 4.350 -0.000 0.000 0.271 378 T C 1.305 175.987 174.700 -0.029 0.000 1.084 378 T CA 1.645 63.722 62.100 -0.038 0.000 1.123 378 T CB -0.529 68.327 68.868 -0.020 0.000 0.865 378 T HN 0.825 nan 8.240 nan 0.000 0.496 379 Q N 0.563 120.346 119.800 -0.029 0.000 2.515 379 Q HA 0.300 4.640 4.340 -0.000 0.000 0.212 379 Q C 0.427 176.406 176.000 -0.035 0.000 0.970 379 Q CA 0.213 56.002 55.803 -0.024 0.000 0.941 379 Q CB -0.397 28.330 28.738 -0.019 0.000 0.998 379 Q HN 0.490 nan 8.270 nan 0.000 0.518 380 L N 1.004 122.198 121.223 -0.048 0.000 2.334 380 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 380 L C -0.350 176.494 176.870 -0.044 0.000 1.013 380 L CA -1.116 53.692 54.840 -0.054 0.000 0.816 380 L CB 1.789 43.801 42.059 -0.079 0.000 1.278 380 L HN 0.162 nan 8.230 nan 0.000 0.431 381 M N 0.891 120.468 119.600 -0.038 0.000 2.598 381 M HA 0.548 5.028 4.480 -0.000 0.000 0.317 381 M C 0.628 176.910 176.300 -0.030 0.000 1.179 381 M CA -0.456 54.826 55.300 -0.029 0.000 0.936 381 M CB 1.147 33.734 32.600 -0.021 0.000 1.713 381 M HN 0.783 nan 8.290 nan 0.000 0.460 382 G N 2.261 111.046 108.800 -0.024 0.000 2.574 382 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.282 382 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.282 382 G C 0.443 175.326 174.900 -0.028 0.000 1.257 382 G CA 0.400 45.487 45.100 -0.022 0.000 0.956 382 G HN 0.693 nan 8.290 nan 0.000 0.560 383 D N 0.659 121.043 120.400 -0.026 0.000 2.221 383 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 383 D C 2.305 178.577 176.300 -0.048 0.000 0.982 383 D CA 1.441 55.423 54.000 -0.030 0.000 0.857 383 D CB -0.272 40.515 40.800 -0.021 0.000 0.934 383 D HN 0.348 nan 8.370 nan 0.000 0.475 384 N N 0.540 119.208 118.700 -0.053 0.000 2.084 384 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 384 N C 1.729 177.185 175.510 -0.090 0.000 1.030 384 N CA 0.653 53.658 53.050 -0.076 0.000 0.849 384 N CB -0.101 38.345 38.487 -0.068 0.000 1.012 384 N HN 0.151 nan 8.380 nan 0.000 0.423 385 R N 0.257 120.713 120.500 -0.074 0.000 2.075 385 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 385 R C 1.966 178.213 176.300 -0.088 0.000 1.140 385 R CA 2.084 58.135 56.100 -0.081 0.000 0.928 385 R CB -0.807 29.457 30.300 -0.060 0.000 0.834 385 R HN 0.456 nan 8.270 nan 0.000 0.429 386 T N -0.066 114.449 114.554 -0.066 0.000 2.802 386 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 386 T C 1.760 176.413 174.700 -0.079 0.000 1.062 386 T CA 1.787 63.851 62.100 -0.060 0.000 1.133 386 T CB -0.473 68.374 68.868 -0.034 0.000 0.852 386 T HN 0.518 nan 8.240 nan 0.000 0.485 387 M N 1.633 121.179 119.600 -0.090 0.000 2.639 387 M HA 0.290 4.770 4.480 -0.000 0.000 0.220 387 M C 1.123 177.333 176.300 -0.150 0.000 1.155 387 M CA 0.715 55.954 55.300 -0.103 0.000 1.003 387 M CB -0.467 32.073 32.600 -0.100 0.000 1.725 387 M HN 0.282 nan 8.290 nan 0.000 0.489 388 T N -2.363 112.080 114.554 -0.185 0.000 3.231 388 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 388 T C 0.136 174.598 174.700 -0.396 0.000 1.001 388 T CA -0.482 61.456 62.100 -0.270 0.000 0.920 388 T CB -0.185 68.541 68.868 -0.236 0.000 1.140 388 T HN 0.394 nan 8.240 nan 0.000 0.525 389 I N 2.645 123.044 120.570 -0.286 0.000 2.371 389 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 389 I C 1.370 177.309 176.117 -0.296 0.000 1.028 389 I CA -0.820 60.333 61.300 -0.244 0.000 1.345 389 I CB 0.876 38.813 38.000 -0.105 0.000 1.407 389 I HN 0.248 nan 8.210 nan 0.000 0.501 390 H N 3.495 122.550 119.070 -0.024 0.000 2.465 390 H HA 0.030 4.586 4.556 -0.000 0.000 0.289 390 H C 0.764 175.999 175.328 -0.156 0.000 1.022 390 H CA 0.160 56.178 56.048 -0.050 0.000 1.340 390 H CB -0.039 29.711 29.762 -0.021 0.000 1.437 390 H HN 0.554 nan 8.280 nan 0.000 0.539 391 N N 0.517 119.186 118.700 -0.051 0.000 2.293 391 N HA -0.054 4.686 4.740 -0.000 0.000 0.253 391 N C 1.283 176.646 175.510 -0.245 0.000 1.248 391 N CA 1.592 54.569 53.050 -0.122 0.000 0.845 391 N CB 0.238 38.745 38.487 0.033 0.000 1.073 391 N HN 0.513 nan 8.380 nan 0.000 0.464 392 G N 1.987 110.381 108.800 -0.677 0.000 2.189 392 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 392 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 392 G C 0.190 174.701 174.900 -0.648 0.000 0.975 392 G CA 0.644 45.015 45.100 -1.215 0.000 0.644 392 G HN 0.521 nan 8.290 nan 0.000 0.537 393 M N 0.075 119.459 119.600 -0.361 0.000 2.197 393 M HA 0.451 4.931 4.480 -0.000 0.000 0.305 393 M C 0.822 177.138 176.300 0.026 0.000 1.162 393 M CA -0.130 55.107 55.300 -0.104 0.000 1.099 393 M CB 0.411 33.032 32.600 0.036 0.000 1.430 393 M HN 0.295 nan 8.290 nan 0.000 0.481 394 Q N -0.253 119.630 119.800 0.139 0.000 2.226 394 Q HA 0.439 4.779 4.340 -0.000 0.000 0.256 394 Q C -1.250 174.926 176.000 0.292 0.000 0.962 394 Q CA -0.628 55.334 55.803 0.265 0.000 0.887 394 Q CB 1.842 30.688 28.738 0.179 0.000 1.282 394 Q HN 0.460 nan 8.270 nan 0.000 0.449 395 F N 0.919 120.986 119.950 0.195 0.000 2.484 395 F HA 0.133 4.660 4.527 -0.000 0.000 0.360 395 F C -0.284 175.648 175.800 0.220 0.000 1.101 395 F CA 0.626 58.546 58.000 -0.133 0.000 1.251 395 F CB 0.754 39.616 39.000 -0.229 0.000 1.132 395 F HN 0.307 nan 8.300 nan 0.000 0.570 396 S N 2.368 118.017 115.700 -0.085 0.000 2.536 396 S HA 0.675 5.145 4.470 -0.000 0.000 0.287 396 S C -0.532 174.207 174.600 0.231 0.000 1.101 396 S CA -0.785 57.567 58.200 0.254 0.000 0.950 396 S CB 1.892 65.258 63.200 0.276 0.000 1.056 396 S HN 0.764 nan 8.310 nan 0.000 0.481 397 T N -1.002 113.829 114.554 0.462 0.000 2.887 397 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 397 T C 0.726 175.694 174.700 0.447 0.000 1.087 397 T CA -0.829 61.527 62.100 0.427 0.000 1.009 397 T CB 0.476 69.685 68.868 0.568 0.000 1.203 397 T HN 0.312 nan 8.240 nan 0.000 0.518 398 F N 2.264 122.324 119.950 0.182 0.000 2.060 398 F HA -0.277 4.250 4.527 -0.000 0.000 0.293 398 F C 1.530 177.429 175.800 0.165 0.000 1.096 398 F CA 2.878 60.924 58.000 0.078 0.000 1.241 398 F CB -0.354 38.714 39.000 0.113 0.000 0.959 398 F HN 0.792 nan 8.300 nan 0.000 0.499 399 D N -0.646 119.877 120.400 0.204 0.000 2.525 399 D HA 0.141 4.781 4.640 -0.000 0.000 0.229 399 D C -0.132 176.247 176.300 0.131 0.000 1.202 399 D CA -0.104 53.929 54.000 0.056 0.000 0.828 399 D CB -0.272 40.558 40.800 0.050 0.000 1.008 399 D HN 0.316 nan 8.370 nan 0.000 0.493 400 R N 0.782 121.420 120.500 0.229 0.000 3.039 400 R HA 0.129 4.468 4.340 -0.000 0.000 0.264 400 R C -1.779 174.552 176.300 0.051 0.000 1.708 400 R CA -0.408 55.720 56.100 0.047 0.000 1.134 400 R CB 0.478 30.747 30.300 -0.052 0.000 1.386 400 R HN -0.141 nan 8.270 nan 0.000 0.477 401 D N 1.617 121.882 120.400 -0.225 0.000 2.343 401 D HA 0.148 4.788 4.640 -0.000 0.000 0.255 401 D C -0.336 175.885 176.300 -0.132 0.000 1.187 401 D CA 0.284 54.094 54.000 -0.316 0.000 0.875 401 D CB 0.919 41.270 40.800 -0.748 0.000 1.136 401 D HN 0.475 nan 8.370 nan 0.000 0.469 402 N N 2.594 121.295 118.700 0.001 0.000 2.167 402 N HA 0.036 4.776 4.740 -0.000 0.000 0.234 402 N C -0.741 174.815 175.510 0.077 0.000 1.312 402 N CA -0.302 52.761 53.050 0.023 0.000 0.861 402 N CB 0.508 39.034 38.487 0.064 0.000 1.217 402 N HN 0.525 nan 8.380 nan 0.000 0.504 403 D N -0.275 120.193 120.400 0.114 0.000 2.384 403 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 403 D C 0.306 176.689 176.300 0.139 0.000 1.251 403 D CA -0.131 53.973 54.000 0.173 0.000 0.961 403 D CB 0.414 41.374 40.800 0.266 0.000 1.116 403 D HN -0.267 nan 8.370 nan 0.000 0.484 404 N N -0.669 118.126 118.700 0.159 0.000 2.758 404 N HA 0.145 4.885 4.740 -0.000 0.000 0.293 404 N C -1.528 174.115 175.510 0.221 0.000 1.273 404 N CA -0.457 52.674 53.050 0.134 0.000 1.022 404 N CB -0.308 38.231 38.487 0.087 0.000 1.334 404 N HN 0.412 nan 8.380 nan 0.000 0.519 405 W N 1.135 122.431 121.300 -0.006 0.000 2.466 405 W HA 0.343 5.003 4.660 -0.000 0.000 0.303 405 W C -0.579 175.925 176.519 -0.026 0.000 0.999 405 W CA -1.260 56.077 57.345 -0.014 0.000 1.437 405 W CB -0.564 28.888 29.460 -0.013 0.000 1.274 405 W HN 0.091 nan 8.180 nan 0.000 0.417 406 N N 4.897 123.643 118.700 0.076 0.000 2.714 406 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 406 N C -2.022 173.409 175.510 -0.132 0.000 1.024 406 N CA 1.074 54.067 53.050 -0.094 0.000 0.726 406 N CB -1.005 37.315 38.487 -0.277 0.000 0.908 406 N HN 0.312 nan 8.380 nan 0.000 0.542 407 P HA -0.224 nan 4.420 nan 0.000 0.221 407 P C 1.355 178.592 177.300 -0.105 0.000 1.142 407 P CA 1.879 64.933 63.100 -0.075 0.000 0.804 407 P CB -0.006 31.672 31.700 -0.036 0.000 0.756 408 G N -2.162 106.571 108.800 -0.111 0.000 2.641 408 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.207 408 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.207 408 G C 0.292 175.107 174.900 -0.142 0.000 1.137 408 G CA -0.024 45.010 45.100 -0.110 0.000 0.824 408 G HN 0.181 nan 8.290 nan 0.000 0.547 409 D N 1.416 121.711 120.400 -0.174 0.000 2.363 409 D HA 0.175 4.815 4.640 -0.000 0.000 0.263 409 D C -1.612 174.531 176.300 -0.263 0.000 1.258 409 D CA -1.567 52.309 54.000 -0.208 0.000 0.907 409 D CB 1.786 42.441 40.800 -0.242 0.000 1.107 409 D HN 0.039 nan 8.370 nan 0.000 0.495 410 P HA 0.018 nan 4.420 nan 0.000 0.242 410 P C 0.890 178.054 177.300 -0.228 0.000 1.197 410 P CA 0.527 63.493 63.100 -0.224 0.000 0.765 410 P CB 0.445 32.048 31.700 -0.162 0.000 0.936 411 T N -0.962 113.440 114.554 -0.253 0.000 3.043 411 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 411 T C 0.872 175.305 174.700 -0.445 0.000 1.094 411 T CA 0.806 62.757 62.100 -0.248 0.000 1.127 411 T CB -0.140 68.614 68.868 -0.190 0.000 0.905 411 T HN -0.015 nan 8.240 nan 0.000 0.490 412 K N 2.585 122.547 120.400 -0.729 0.000 2.333 412 K HA 0.189 4.509 4.320 -0.000 0.000 0.241 412 K C -0.799 175.237 176.600 -0.940 0.000 1.193 412 K CA -0.058 55.248 56.287 -1.634 0.000 1.142 412 K CB -0.521 30.765 32.500 -2.024 0.000 1.731 412 K HN 0.525 nan 8.250 nan 0.000 0.344 413 H N 0.713 119.472 119.070 -0.520 0.000 2.691 413 H HA 0.093 4.649 4.556 -0.000 0.000 0.281 413 H C 0.507 175.884 175.328 0.082 0.000 1.121 413 H CA -0.613 55.355 56.048 -0.135 0.000 1.254 413 H CB 0.564 30.224 29.762 -0.169 0.000 1.390 413 H HN 0.443 nan 8.280 nan 0.000 0.491 414 c N 2.331 121.187 118.600 0.427 0.000 2.401 414 c HA -0.142 4.428 4.570 -0.000 0.000 0.286 414 c C 2.742 176.523 174.090 -0.514 0.000 1.332 414 c CA 1.638 57.956 56.329 -0.018 0.000 1.795 414 c CB -0.805 41.616 42.510 -0.149 0.000 1.922 414 c HN 0.807 nan 8.230 nan 0.000 0.520 415 S N -0.451 115.118 115.700 -0.218 0.000 2.404 415 S HA -0.018 4.452 4.470 -0.000 0.000 0.223 415 S C 2.089 176.485 174.600 -0.341 0.000 1.040 415 S CA 0.536 58.590 58.200 -0.244 0.000 0.957 415 S CB -0.177 63.072 63.200 0.082 0.000 0.826 415 S HN 0.587 nan 8.310 nan 0.000 0.491 416 R N 1.310 121.378 120.500 -0.720 0.000 2.115 416 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 416 R C 0.550 176.640 176.300 -0.351 0.000 1.133 416 R CA 1.465 57.269 56.100 -0.493 0.000 0.935 416 R CB -0.469 29.491 30.300 -0.568 0.000 0.853 416 R HN 0.658 nan 8.270 nan 0.000 0.433 417 E N 0.537 120.496 120.200 -0.401 0.000 2.283 417 E HA 0.143 4.493 4.350 -0.000 0.000 0.271 417 E C -0.494 176.081 176.600 -0.042 0.000 1.031 417 E CA -0.426 55.878 56.400 -0.161 0.000 0.868 417 E CB 0.882 30.524 29.700 -0.097 0.000 1.094 417 E HN 0.055 nan 8.360 nan 0.000 0.401 418 D N 0.017 120.476 120.400 0.099 0.000 2.802 418 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 418 D C 0.350 176.726 176.300 0.127 0.000 0.962 418 D CA 1.088 55.137 54.000 0.081 0.000 1.004 418 D CB -1.393 39.355 40.800 -0.087 0.000 1.055 418 D HN 0.778 nan 8.370 nan 0.000 0.451 419 A N -0.825 122.076 122.820 0.135 0.000 2.580 419 A HA 0.152 4.472 4.320 -0.000 0.000 0.302 419 A C 1.005 178.692 177.584 0.171 0.000 1.494 419 A CA 2.200 54.325 52.037 0.147 0.000 0.822 419 A CB -1.461 17.608 19.000 0.114 0.000 1.016 419 A HN 1.302 nan 8.150 nan 0.000 0.429 420 G N -2.304 106.638 108.800 0.237 0.000 2.677 420 G HA2 0.703 4.663 3.960 -0.000 0.000 0.291 420 G HA3 0.703 4.663 3.960 -0.000 0.000 0.291 420 G C -0.178 174.793 174.900 0.118 0.000 1.435 420 G CA 0.176 45.408 45.100 0.221 0.000 0.826 420 G HN 1.447 nan 8.290 nan 0.000 0.491 421 G N -0.511 108.135 108.800 -0.257 0.000 2.325 421 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 421 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 421 G C -0.751 173.404 174.900 -1.242 0.000 1.134 421 G CA -0.442 44.148 45.100 -0.850 0.000 0.876 421 G HN 0.700 nan 8.290 nan 0.000 0.452 422 W N 3.202 123.299 121.300 -2.005 0.000 3.057 422 W HA 0.239 4.899 4.660 -0.000 0.000 0.328 422 W C -1.217 174.286 176.519 -1.694 0.000 1.232 422 W CA -1.309 54.822 57.345 -2.022 0.000 1.187 422 W CB 1.021 29.540 29.460 -1.568 0.000 1.417 422 W HN 0.466 nan 8.180 nan 0.000 0.569 423 W N 4.399 124.661 121.300 -1.730 0.000 1.224 423 W HA 0.066 4.725 4.660 -0.000 0.000 0.503 423 W C -0.479 175.803 176.519 -0.396 0.000 0.592 423 W CA -0.061 56.740 57.345 -0.907 0.000 2.414 423 W CB -1.230 27.745 29.460 -0.809 0.000 1.352 423 W HN 0.062 nan 8.180 nan 0.000 0.226 424 Y N 1.798 122.100 120.300 0.003 0.000 2.610 424 Y HA -0.097 4.453 4.550 -0.000 0.000 0.332 424 Y C 0.926 176.928 175.900 0.170 0.000 1.201 424 Y CA 0.549 58.794 58.100 0.241 0.000 1.465 424 Y CB 0.206 38.779 38.460 0.189 0.000 1.283 424 Y HN 0.140 nan 8.280 nan 0.000 0.563 425 N N 2.345 121.240 118.700 0.325 0.000 2.617 425 N HA 0.239 4.979 4.740 -0.000 0.000 0.263 425 N C -0.347 175.212 175.510 0.081 0.000 1.074 425 N CA -0.881 52.252 53.050 0.139 0.000 0.841 425 N CB 0.483 38.981 38.487 0.018 0.000 1.221 425 N HN 0.507 nan 8.380 nan 0.000 0.529 426 R N 2.843 123.409 120.500 0.110 0.000 3.741 426 R HA -0.267 4.073 4.340 -0.000 0.000 0.292 426 R C -0.202 176.008 176.300 -0.149 0.000 1.176 426 R CA 1.375 57.464 56.100 -0.018 0.000 0.794 426 R CB -2.360 27.901 30.300 -0.065 0.000 1.213 426 R HN 0.888 nan 8.270 nan 0.000 0.494 427 c N -4.674 113.946 118.600 0.032 0.000 0.636 427 c HA -0.172 4.398 4.570 -0.000 0.000 0.038 427 c C 0.101 174.443 174.090 0.418 0.000 0.305 427 c CA 0.604 57.013 56.329 0.133 0.000 0.547 427 c CB -1.268 41.147 42.510 -0.157 0.000 3.212 427 c HN 1.072 nan 8.230 nan 0.000 1.112 428 H N -0.129 119.019 119.070 0.130 0.000 2.950 428 H HA 0.609 5.165 4.556 -0.000 0.000 0.307 428 H C -0.190 175.159 175.328 0.034 0.000 1.403 428 H CA 0.154 56.330 56.048 0.214 0.000 1.145 428 H CB 1.077 31.177 29.762 0.564 0.000 1.844 428 H HN 1.268 nan 8.280 nan 0.000 0.515 429 A N 0.913 123.861 122.820 0.214 0.000 1.999 429 A HA 0.667 4.987 4.320 -0.000 0.000 0.200 429 A C 0.785 178.425 177.584 0.093 0.000 1.363 429 A CA 0.751 52.787 52.037 -0.002 0.000 0.844 429 A CB -0.070 18.851 19.000 -0.131 0.000 0.954 429 A HN 0.964 nan 8.150 nan 0.000 0.481 430 A N -0.006 122.956 122.820 0.237 0.000 2.337 430 A HA 0.655 4.975 4.320 -0.000 0.000 0.329 430 A C -0.561 176.798 177.584 -0.375 0.000 1.146 430 A CA -0.453 51.429 52.037 -0.259 0.000 0.800 430 A CB 0.564 19.085 19.000 -0.797 0.000 1.220 430 A HN 0.217 nan 8.150 nan 0.000 0.472 431 N N 1.486 119.866 118.700 -0.534 0.000 2.664 431 N HA 0.341 5.081 4.740 -0.000 0.000 0.287 431 N C -3.110 171.998 175.510 -0.669 0.000 1.869 431 N CA -1.293 51.201 53.050 -0.926 0.000 0.832 431 N CB 1.055 38.915 38.487 -1.046 0.000 1.293 431 N HN 0.290 nan 8.380 nan 0.000 0.498 432 P HA 0.291 nan 4.420 nan 0.000 0.272 432 P C -0.098 176.959 177.300 -0.406 0.000 1.254 432 P CA 0.145 63.035 63.100 -0.350 0.000 0.795 432 P CB 0.489 32.087 31.700 -0.171 0.000 1.022 433 N N -3.638 114.903 118.700 -0.265 0.000 2.965 433 N HA -0.125 4.615 4.740 -0.000 0.000 0.232 433 N C 0.622 176.101 175.510 -0.052 0.000 0.913 433 N CA 1.703 54.702 53.050 -0.085 0.000 0.981 433 N CB -2.173 36.393 38.487 0.132 0.000 1.077 433 N HN 0.616 nan 8.380 nan 0.000 0.589 434 G N -0.399 108.307 108.800 -0.157 0.000 2.543 434 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 434 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 434 G C 0.011 174.859 174.900 -0.088 0.000 1.310 434 G CA -0.615 44.436 45.100 -0.082 0.000 1.025 434 G HN 0.211 nan 8.290 nan 0.000 0.502 435 R N -1.151 119.278 120.500 -0.118 0.000 2.585 435 R HA -0.012 4.328 4.340 -0.000 0.000 0.275 435 R C -0.863 175.271 176.300 -0.277 0.000 1.018 435 R CA 0.097 56.046 56.100 -0.252 0.000 1.072 435 R CB 0.282 30.271 30.300 -0.517 0.000 0.953 435 R HN 0.503 nan 8.270 nan 0.000 0.419 436 Y N 4.469 124.602 120.300 -0.279 0.000 2.714 436 Y HA 0.126 4.676 4.550 -0.000 0.000 0.333 436 Y C -0.882 174.949 175.900 -0.115 0.000 1.220 436 Y CA -0.432 57.590 58.100 -0.131 0.000 1.513 436 Y CB -0.152 38.300 38.460 -0.012 0.000 1.435 436 Y HN 0.440 nan 8.280 nan 0.000 0.489 437 Y N 3.435 123.576 120.300 -0.264 0.000 2.425 437 Y HA -0.044 4.506 4.550 -0.000 0.000 0.331 437 Y C 0.419 176.108 175.900 -0.353 0.000 1.157 437 Y CA -0.207 57.750 58.100 -0.237 0.000 1.372 437 Y CB 0.457 38.709 38.460 -0.346 0.000 1.253 437 Y HN 0.537 nan 8.280 nan 0.000 0.536 438 W N 3.408 124.581 121.300 -0.212 0.000 2.315 438 W HA 0.384 5.044 4.660 -0.000 0.000 0.316 438 W C 0.648 176.595 176.519 -0.952 0.000 1.211 438 W CA 0.209 57.241 57.345 -0.521 0.000 1.201 438 W CB 1.236 30.592 29.460 -0.172 0.000 1.184 438 W HN 0.811 nan 8.180 nan 0.000 0.544 439 G N 2.883 110.187 108.800 -2.494 0.000 2.157 439 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.248 439 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.248 439 G C 0.903 174.969 174.900 -1.389 0.000 0.979 439 G CA 0.736 44.878 45.100 -1.597 0.000 0.650 439 G HN 1.832 nan 8.290 nan 0.000 0.529 440 G N -0.315 107.404 108.800 -1.801 0.000 5.353 440 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.283 440 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.283 440 G C 0.750 175.194 174.900 -0.759 0.000 1.457 440 G CA 1.331 45.615 45.100 -1.359 0.000 0.951 440 G HN 2.240 nan 8.290 nan 0.000 0.731 441 I N 1.310 121.694 120.570 -0.311 0.000 2.575 441 I HA 0.733 4.903 4.170 -0.000 0.000 0.285 441 I C -0.086 176.008 176.117 -0.038 0.000 1.085 441 I CA -1.157 60.111 61.300 -0.054 0.000 1.403 441 I CB 0.724 38.733 38.000 0.016 0.000 1.409 441 I HN 1.103 nan 8.210 nan 0.000 0.557 442 Y N 1.875 122.059 120.300 -0.194 0.000 2.609 442 Y HA 0.824 5.374 4.550 -0.000 0.000 0.336 442 Y C -0.611 175.187 175.900 -0.170 0.000 1.129 442 Y CA -0.834 57.071 58.100 -0.325 0.000 1.040 442 Y CB 0.542 38.446 38.460 -0.926 0.000 1.310 442 Y HN 0.849 nan 8.280 nan 0.000 0.460 443 T N -1.618 112.802 114.554 -0.222 0.000 2.932 443 T HA 0.303 4.653 4.350 -0.000 0.000 0.289 443 T C 0.638 175.117 174.700 -0.368 0.000 1.039 443 T CA -0.720 61.113 62.100 -0.445 0.000 1.024 443 T CB 2.058 70.718 68.868 -0.346 0.000 1.090 443 T HN 1.012 nan 8.240 nan 0.000 0.496 444 K N 0.279 120.157 120.400 -0.870 0.000 2.218 444 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 444 K C 1.490 178.036 176.600 -0.090 0.000 1.046 444 K CA 1.826 57.846 56.287 -0.446 0.000 0.933 444 K CB -0.132 32.026 32.500 -0.570 0.000 0.728 444 K HN 0.655 nan 8.250 nan 0.000 0.454 445 E N 0.539 120.649 120.200 -0.149 0.000 2.204 445 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 445 E C 1.858 178.467 176.600 0.015 0.000 0.989 445 E CA 1.253 57.617 56.400 -0.060 0.000 0.824 445 E CB 0.075 29.722 29.700 -0.089 0.000 0.756 445 E HN 0.477 nan 8.360 nan 0.000 0.477 446 Q N 0.071 119.901 119.800 0.051 0.000 2.250 446 Q HA 0.239 4.579 4.340 -0.000 0.000 0.200 446 Q C 0.624 176.772 176.000 0.245 0.000 0.941 446 Q CA 0.448 56.332 55.803 0.136 0.000 0.872 446 Q CB 0.085 28.908 28.738 0.141 0.000 0.965 446 Q HN 0.141 nan 8.270 nan 0.000 0.480 447 A N 2.155 125.169 122.820 0.323 0.000 2.565 447 A HA -0.125 4.195 4.320 -0.000 0.000 0.237 447 A C 0.648 178.373 177.584 0.235 0.000 1.053 447 A CA 0.108 52.393 52.037 0.414 0.000 0.755 447 A CB 0.153 19.467 19.000 0.524 0.000 0.980 447 A HN 0.161 nan 8.150 nan 0.000 0.506 448 D N 0.612 121.116 120.400 0.173 0.000 2.182 448 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 448 D C 0.428 176.568 176.300 -0.268 0.000 0.986 448 D CA 1.942 55.903 54.000 -0.064 0.000 0.847 448 D CB 0.004 40.747 40.800 -0.095 0.000 0.942 448 D HN 0.717 nan 8.370 nan 0.000 0.467 449 Y N -1.677 118.719 120.300 0.161 0.000 2.706 449 Y HA 0.331 4.881 4.550 -0.000 0.000 0.255 449 Y C 1.518 177.518 175.900 0.167 0.000 1.163 449 Y CA 0.045 58.231 58.100 0.144 0.000 1.174 449 Y CB 1.178 39.718 38.460 0.132 0.000 1.200 449 Y HN -0.010 nan 8.280 nan 0.000 0.544 450 G N 1.135 110.104 108.800 0.282 0.000 2.166 450 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 450 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 450 G C 0.402 175.535 174.900 0.388 0.000 0.986 450 G CA 0.819 46.090 45.100 0.284 0.000 0.683 450 G HN 0.455 nan 8.290 nan 0.000 0.527 451 T N -2.185 112.599 114.554 0.383 0.000 2.923 451 T HA 0.545 4.895 4.350 -0.000 0.000 0.281 451 T C 0.296 175.125 174.700 0.215 0.000 0.995 451 T CA 0.142 62.411 62.100 0.281 0.000 0.985 451 T CB 1.702 70.678 68.868 0.181 0.000 1.114 451 T HN 0.312 nan 8.240 nan 0.000 0.548 452 D N 0.855 121.184 120.400 -0.119 0.000 2.845 452 D HA 0.136 4.776 4.640 -0.000 0.000 0.235 452 D C -0.471 175.923 176.300 0.157 0.000 1.158 452 D CA -0.530 53.278 54.000 -0.320 0.000 0.990 452 D CB -0.889 39.436 40.800 -0.793 0.000 1.094 452 D HN 0.679 nan 8.370 nan 0.000 0.486 453 D N -0.429 120.129 120.400 0.263 0.000 2.339 453 D HA 0.519 5.159 4.640 -0.000 0.000 0.245 453 D C 0.876 177.263 176.300 0.145 0.000 1.115 453 D CA -0.376 53.742 54.000 0.197 0.000 0.917 453 D CB 1.329 42.253 40.800 0.208 0.000 1.192 453 D HN 0.401 nan 8.370 nan 0.000 0.428 454 G N -0.902 107.909 108.800 0.018 0.000 2.339 454 G HA2 0.158 4.118 3.960 -0.000 0.000 0.381 454 G HA3 0.158 4.118 3.960 -0.000 0.000 0.381 454 G C -1.041 173.832 174.900 -0.045 0.000 1.400 454 G CA -0.590 44.474 45.100 -0.059 0.000 1.002 454 G HN 0.698 nan 8.290 nan 0.000 0.633 455 V N 1.076 120.968 119.914 -0.036 0.000 2.157 455 V HA 0.319 4.439 4.120 -0.000 0.000 0.241 455 V C 0.909 177.070 176.094 0.113 0.000 1.349 455 V CA -0.250 62.045 62.300 -0.009 0.000 1.319 455 V CB -0.035 31.785 31.823 -0.006 0.000 1.421 455 V HN 0.637 nan 8.190 nan 0.000 0.501 456 V N 2.738 122.716 119.914 0.107 0.000 2.644 456 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 456 V C -0.046 176.229 176.094 0.302 0.000 1.053 456 V CA -0.476 61.961 62.300 0.228 0.000 0.987 456 V CB 1.987 33.953 31.823 0.238 0.000 1.006 456 V HN 0.902 nan 8.190 nan 0.000 0.472 457 W N 5.779 127.187 121.300 0.181 0.000 1.504 457 W HA 0.281 4.941 4.660 -0.000 0.000 0.313 457 W C 0.461 177.098 176.519 0.197 0.000 0.936 457 W CA -0.707 56.745 57.345 0.179 0.000 1.471 457 W CB 1.071 30.651 29.460 0.200 0.000 1.627 457 W HN 0.650 nan 8.180 nan 0.000 0.408 458 M N 1.187 120.850 119.600 0.106 0.000 2.190 458 M HA -0.385 4.095 4.480 -0.000 0.000 0.252 458 M C 1.708 178.087 176.300 0.131 0.000 1.076 458 M CA 2.340 57.678 55.300 0.064 0.000 1.079 458 M CB -0.641 31.924 32.600 -0.057 0.000 1.303 458 M HN 0.201 nan 8.290 nan 0.000 0.412 459 N N -1.503 117.248 118.700 0.086 0.000 2.580 459 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 459 N C 1.109 176.872 175.510 0.422 0.000 1.075 459 N CA 1.363 54.529 53.050 0.195 0.000 0.921 459 N CB -0.052 38.526 38.487 0.152 0.000 0.950 459 N HN 0.554 nan 8.380 nan 0.000 0.449 460 W N 0.281 121.743 121.300 0.269 0.000 4.011 460 W HA 0.238 4.898 4.660 -0.000 0.000 0.213 460 W C 0.949 177.511 176.519 0.071 0.000 1.060 460 W CA 0.456 57.906 57.345 0.175 0.000 1.775 460 W CB 0.356 29.932 29.460 0.193 0.000 0.793 460 W HN -0.337 nan 8.180 nan 0.000 0.863 461 K N 0.742 121.190 120.400 0.081 0.000 2.469 461 K HA 0.413 4.733 4.320 -0.000 0.000 0.204 461 K C 0.558 177.146 176.600 -0.020 0.000 1.047 461 K CA 0.650 56.813 56.287 -0.206 0.000 1.072 461 K CB 0.856 33.156 32.500 -0.333 0.000 0.863 461 K HN 0.217 nan 8.250 nan 0.000 0.530 462 G N 1.149 109.980 108.800 0.051 0.000 2.693 462 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 462 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 462 G C 0.610 175.508 174.900 -0.003 0.000 1.354 462 G CA -0.007 45.105 45.100 0.021 0.000 0.873 462 G HN 0.062 nan 8.290 nan 0.000 0.562 463 S N -0.763 114.847 115.700 -0.151 0.000 2.436 463 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 463 S C 0.965 175.171 174.600 -0.657 0.000 1.014 463 S CA 1.844 59.788 58.200 -0.428 0.000 0.950 463 S CB -0.140 62.622 63.200 -0.729 0.000 0.784 463 S HN 0.467 nan 8.310 nan 0.000 0.504 464 W N 0.844 122.047 121.300 -0.162 0.000 2.817 464 W HA 0.470 5.130 4.660 -0.000 0.000 0.433 464 W C -0.369 175.952 176.519 -0.330 0.000 0.838 464 W CA -0.746 56.236 57.345 -0.603 0.000 2.356 464 W CB -0.112 28.954 29.460 -0.656 0.000 1.216 464 W HN 0.108 nan 8.180 nan 0.000 0.793 465 Y N 0.915 121.274 120.300 0.098 0.000 2.354 465 Y HA 0.499 5.049 4.550 -0.000 0.000 0.330 465 Y C -0.317 175.776 175.900 0.322 0.000 1.011 465 Y CA -1.233 56.979 58.100 0.188 0.000 1.099 465 Y CB 1.562 40.053 38.460 0.051 0.000 1.179 465 Y HN -0.213 nan 8.280 nan 0.000 0.442 466 S N 7.542 123.203 115.700 -0.066 0.000 2.438 466 S HA 0.462 4.932 4.470 -0.000 0.000 0.293 466 S C -0.108 174.464 174.600 -0.048 0.000 1.141 466 S CA -0.901 57.288 58.200 -0.018 0.000 1.080 466 S CB 0.045 63.197 63.200 -0.080 0.000 0.978 466 S HN 0.661 nan 8.310 nan 0.000 0.479 467 M N 3.832 123.520 119.600 0.147 0.000 2.245 467 M HA 0.115 4.595 4.480 -0.000 0.000 0.312 467 M C 1.581 177.883 176.300 0.004 0.000 1.070 467 M CA 0.500 55.917 55.300 0.195 0.000 1.162 467 M CB -0.220 32.493 32.600 0.189 0.000 1.448 467 M HN 0.820 nan 8.290 nan 0.000 0.446 468 R N 0.243 120.516 120.500 -0.377 0.000 2.189 468 R HA 0.100 4.440 4.340 -0.000 0.000 0.203 468 R C -0.101 175.981 176.300 -0.363 0.000 1.012 468 R CA 0.791 56.261 56.100 -1.051 0.000 1.015 468 R CB 0.739 29.922 30.300 -1.863 0.000 0.938 468 R HN 0.706 nan 8.270 nan 0.000 0.472 469 Q N 0.459 120.144 119.800 -0.192 0.000 2.289 469 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 469 Q C -1.829 174.139 176.000 -0.054 0.000 1.038 469 Q CA -0.678 55.065 55.803 -0.099 0.000 0.812 469 Q CB 2.610 31.265 28.738 -0.138 0.000 1.300 469 Q HN 0.036 nan 8.270 nan 0.000 0.427 470 M N 2.150 121.720 119.600 -0.049 0.000 2.421 470 M HA 0.842 5.322 4.480 -0.000 0.000 0.287 470 M C -2.266 173.984 176.300 -0.083 0.000 1.183 470 M CA -0.166 55.108 55.300 -0.044 0.000 0.916 470 M CB 2.486 35.091 32.600 0.009 0.000 1.701 470 M HN 0.650 nan 8.290 nan 0.000 0.470 471 A N 4.574 127.336 122.820 -0.097 0.000 2.594 471 A HA 0.801 5.121 4.320 -0.000 0.000 0.296 471 A C -1.837 175.591 177.584 -0.259 0.000 1.061 471 A CA -0.716 51.221 52.037 -0.168 0.000 0.689 471 A CB 1.649 20.527 19.000 -0.203 0.000 1.280 471 A HN 0.837 nan 8.150 nan 0.000 0.406 472 M N 1.603 121.006 119.600 -0.329 0.000 2.294 472 M HA 0.444 4.924 4.480 -0.000 0.000 0.335 472 M C -0.729 175.316 176.300 -0.425 0.000 1.079 472 M CA -0.140 54.816 55.300 -0.573 0.000 0.982 472 M CB 1.966 34.290 32.600 -0.461 0.000 1.651 472 M HN 0.693 nan 8.290 nan 0.000 0.437 473 K N 2.698 122.831 120.400 -0.445 0.000 2.422 473 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 473 K C -1.674 174.959 176.600 0.054 0.000 0.933 473 K CA -0.855 55.334 56.287 -0.163 0.000 0.798 473 K CB 2.556 34.932 32.500 -0.206 0.000 1.238 473 K HN 0.345 nan 8.250 nan 0.000 0.428 474 L N 1.949 123.326 121.223 0.256 0.000 2.342 474 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 474 L C -0.592 176.519 176.870 0.401 0.000 1.008 474 L CA -0.375 54.641 54.840 0.292 0.000 0.818 474 L CB 1.661 43.796 42.059 0.127 0.000 1.296 474 L HN 0.621 nan 8.230 nan 0.000 0.427 475 R N 3.443 124.001 120.500 0.096 0.000 2.643 475 R HA 0.488 4.828 4.340 -0.000 0.000 0.269 475 R C -2.513 173.539 176.300 -0.413 0.000 1.037 475 R CA -1.083 54.755 56.100 -0.437 0.000 0.894 475 R CB 2.642 32.140 30.300 -1.337 0.000 1.238 475 R HN 0.350 nan 8.270 nan 0.000 0.459 476 P HA 0.132 nan 4.420 nan 0.000 0.195 476 P C -0.776 176.372 177.300 -0.254 0.000 1.086 476 P CA 0.739 63.626 63.100 -0.355 0.000 0.798 476 P CB 0.533 31.982 31.700 -0.418 0.000 0.679 477 K N 0.000 120.244 120.400 -0.260 0.000 2.780 477 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 477 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 477 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543