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 3b3g_1_B DATA FIRST_RESID 155 DATA SEQUENCE GYLSQQQNMM QDYVRTGTYQ RAILQNHTDF KDKIVLDVGC GSGILSFFAA DATA SEQUENCE QAGARKIYAV EASTMAQHAE VLVKSNNLTD RIVVIPGKVE EVSLPEQVDI DATA SEQUENCE IISEPMGYML FNERMLESYL HAKKYLKPSG NMFPTIGDVH LAPFTDEQLY DATA SEQUENCE MEQFTKANFW YQPSFHGVDL SALRGAAVDE YFRQPVVDTF DIRILMAKSV DATA SEQUENCE KYTVNFLEAK EGDLHRIEIP FKFHMLHSGL VHGLAFWFDV AFIGSIMTVW DATA SEQUENCE LSTAPTEPLT HWYQVRCLFQ SPLFAKAGDT LSGTCLLIAN KRQSYDISIV DATA SEQUENCE AQVDQTGSKS SNLLDLKNPF FRYT 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 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 155 G C 0.000 174.728 174.900 -0.286 0.000 0.946 155 G CA 0.000 44.972 45.100 -0.214 0.000 0.502 156 Y N 0.445 120.773 120.300 0.047 0.000 2.361 156 Y HA 0.453 5.013 4.550 0.016 0.000 0.332 156 Y C 1.278 177.180 175.900 0.004 0.000 1.101 156 Y CA -1.147 56.972 58.100 0.032 0.000 1.137 156 Y CB 1.751 40.219 38.460 0.013 0.000 1.207 156 Y HN 0.121 nan 8.280 nan 0.000 0.463 157 L N 1.528 122.829 121.223 0.129 0.000 2.131 157 L HA -0.190 4.160 4.340 0.016 0.000 0.210 157 L C 2.317 179.196 176.870 0.015 0.000 1.092 157 L CA 1.980 56.817 54.840 -0.006 0.000 0.759 157 L CB -1.380 40.609 42.059 -0.118 0.000 0.903 157 L HN 0.833 nan 8.230 nan 0.000 0.435 158 S N -1.533 114.198 115.700 0.052 0.000 2.399 158 S HA -0.203 4.277 4.470 0.016 0.000 0.231 158 S C 1.749 176.355 174.600 0.011 0.000 1.022 158 S CA 0.768 58.973 58.200 0.008 0.000 0.983 158 S CB -0.239 62.947 63.200 -0.024 0.000 0.803 158 S HN 0.454 nan 8.310 nan 0.000 0.480 159 Q N 1.080 120.913 119.800 0.055 0.000 2.163 159 Q HA 0.076 4.425 4.340 0.016 0.000 0.198 159 Q C 2.503 178.505 176.000 0.003 0.000 0.954 159 Q CA 1.009 56.834 55.803 0.038 0.000 0.851 159 Q CB -0.655 28.133 28.738 0.083 0.000 0.928 159 Q HN 0.676 nan 8.270 nan 0.000 0.459 160 Q N 1.066 120.871 119.800 0.008 0.000 2.029 160 Q HA -0.265 4.085 4.340 0.016 0.000 0.209 160 Q C 2.092 178.063 176.000 -0.049 0.000 0.999 160 Q CA 1.942 57.732 55.803 -0.021 0.000 0.857 160 Q CB -0.428 28.297 28.738 -0.022 0.000 0.926 160 Q HN 0.546 nan 8.270 nan 0.000 0.415 161 Q N 0.860 120.631 119.800 -0.047 0.000 2.061 161 Q HA -0.244 4.106 4.340 0.016 0.000 0.204 161 Q C 1.857 177.810 176.000 -0.078 0.000 0.984 161 Q CA 1.890 57.657 55.803 -0.060 0.000 0.846 161 Q CB -0.139 28.567 28.738 -0.052 0.000 0.902 161 Q HN 0.333 nan 8.270 nan 0.000 0.421 162 N N -0.628 118.025 118.700 -0.078 0.000 2.104 162 N HA -0.166 4.583 4.740 0.016 0.000 0.190 162 N C 1.707 177.085 175.510 -0.221 0.000 1.024 162 N CA 1.924 54.905 53.050 -0.114 0.000 0.853 162 N CB -0.055 38.387 38.487 -0.074 0.000 1.008 162 N HN 0.311 nan 8.380 nan 0.000 0.424 163 M N -0.690 118.787 119.600 -0.205 0.000 2.099 163 M HA -0.085 4.405 4.480 0.016 0.000 0.262 163 M C 2.157 178.310 176.300 -0.245 0.000 1.067 163 M CA 1.352 56.466 55.300 -0.309 0.000 1.124 163 M CB -0.243 32.274 32.600 -0.138 0.000 1.353 163 M HN 0.206 nan 8.290 nan 0.000 0.410 164 M N -0.239 119.282 119.600 -0.132 0.000 2.108 164 M HA -0.260 4.230 4.480 0.016 0.000 0.261 164 M C 1.984 178.251 176.300 -0.055 0.000 1.066 164 M CA 1.772 57.030 55.300 -0.070 0.000 1.107 164 M CB -0.510 32.059 32.600 -0.051 0.000 1.356 164 M HN 0.302 nan 8.290 nan 0.000 0.406 165 Q N -0.145 119.603 119.800 -0.087 0.000 2.488 165 Q HA -0.081 4.269 4.340 0.016 0.000 0.211 165 Q C 0.111 176.070 176.000 -0.069 0.000 0.967 165 Q CA 0.127 55.895 55.803 -0.058 0.000 0.926 165 Q CB -0.195 28.502 28.738 -0.068 0.000 0.992 165 Q HN 0.309 nan 8.270 nan 0.000 0.506 166 D N -0.176 120.123 120.400 -0.169 0.000 2.348 166 D HA -0.092 4.557 4.640 0.016 0.000 0.259 166 D C 0.247 176.541 176.300 -0.011 0.000 1.296 166 D CA -0.012 53.886 54.000 -0.170 0.000 0.931 166 D CB 0.340 40.868 40.800 -0.453 0.000 1.067 166 D HN 0.143 nan 8.370 nan 0.000 0.503 167 Y N 4.198 124.466 120.300 -0.053 0.000 2.314 167 Y HA -0.141 4.419 4.550 0.016 0.000 0.293 167 Y C 1.716 177.632 175.900 0.026 0.000 1.129 167 Y CA 1.118 59.210 58.100 -0.013 0.000 1.201 167 Y CB 0.010 38.454 38.460 -0.025 0.000 0.999 167 Y HN 0.283 nan 8.280 nan 0.000 0.541 168 V N 1.553 121.404 119.914 -0.105 0.000 2.295 168 V HA -0.294 3.835 4.120 0.016 0.000 0.246 168 V C 2.631 178.722 176.094 -0.006 0.000 1.049 168 V CA 2.314 64.547 62.300 -0.111 0.000 1.024 168 V CB -0.767 31.073 31.823 0.029 0.000 0.648 168 V HN 0.397 nan 8.190 nan 0.000 0.447 169 R N 0.179 120.760 120.500 0.135 0.000 2.070 169 R HA -0.170 4.180 4.340 0.016 0.000 0.232 169 R C 2.325 178.783 176.300 0.262 0.000 1.138 169 R CA 2.351 58.653 56.100 0.336 0.000 0.936 169 R CB -0.802 29.741 30.300 0.405 0.000 0.839 169 R HN 0.511 nan 8.270 nan 0.000 0.429 170 T N 0.001 114.620 114.554 0.107 0.000 2.708 170 T HA -0.092 4.268 4.350 0.016 0.000 0.266 170 T C 1.826 176.522 174.700 -0.007 0.000 1.037 170 T CA 1.434 63.610 62.100 0.128 0.000 1.146 170 T CB -0.692 68.245 68.868 0.115 0.000 0.865 170 T HN 0.612 nan 8.240 nan 0.000 0.435 171 G N 1.177 109.796 108.800 -0.302 0.000 2.418 171 G HA2 -0.206 3.764 3.960 0.016 0.000 0.217 171 G HA3 -0.206 3.764 3.960 0.016 0.000 0.217 171 G C 1.705 176.419 174.900 -0.310 0.000 1.158 171 G CA 1.433 46.253 45.100 -0.467 0.000 0.771 171 G HN 0.484 nan 8.290 nan 0.000 0.545 172 T N -0.022 114.400 114.554 -0.220 0.000 2.812 172 T HA -0.074 4.286 4.350 0.016 0.000 0.264 172 T C 2.065 176.569 174.700 -0.327 0.000 1.042 172 T CA 0.977 62.958 62.100 -0.198 0.000 1.140 172 T CB -0.338 68.478 68.868 -0.087 0.000 0.870 172 T HN 0.308 nan 8.240 nan 0.000 0.445 173 Y N 1.580 121.735 120.300 -0.242 0.000 2.165 173 Y HA -0.189 4.371 4.550 0.016 0.000 0.286 173 Y C 2.903 178.602 175.900 -0.335 0.000 1.155 173 Y CA 1.551 59.482 58.100 -0.281 0.000 1.164 173 Y CB -0.253 38.255 38.460 0.080 0.000 0.978 173 Y HN 0.218 nan 8.280 nan 0.000 0.513 174 Q N 0.335 119.910 119.800 -0.376 0.000 2.079 174 Q HA -0.245 4.105 4.340 0.016 0.000 0.200 174 Q C 2.449 178.192 176.000 -0.427 0.000 0.974 174 Q CA 1.599 56.910 55.803 -0.821 0.000 0.840 174 Q CB -0.140 27.847 28.738 -1.252 0.000 0.898 174 Q HN 0.441 nan 8.270 nan 0.000 0.430 175 R N -0.122 120.185 120.500 -0.322 0.000 2.081 175 R HA -0.144 4.206 4.340 0.016 0.000 0.235 175 R C 2.071 178.258 176.300 -0.188 0.000 1.131 175 R CA 1.447 57.420 56.100 -0.210 0.000 0.960 175 R CB -0.428 29.768 30.300 -0.174 0.000 0.856 175 R HN 0.279 nan 8.270 nan 0.000 0.436 176 A N 0.907 123.534 122.820 -0.322 0.000 1.933 176 A HA -0.097 4.233 4.320 0.016 0.000 0.218 176 A C 2.146 179.753 177.584 0.037 0.000 1.175 176 A CA 1.460 53.299 52.037 -0.331 0.000 0.628 176 A CB -0.383 17.966 19.000 -1.086 0.000 0.814 176 A HN 0.413 nan 8.150 nan 0.000 0.444 177 I N -0.767 119.784 120.570 -0.032 0.000 2.400 177 I HA -0.135 4.045 4.170 0.016 0.000 0.248 177 I C 2.223 178.317 176.117 -0.039 0.000 1.109 177 I CA 0.746 62.025 61.300 -0.035 0.000 1.425 177 I CB -0.237 37.592 38.000 -0.286 0.000 1.094 177 I HN 0.240 nan 8.210 nan 0.000 0.425 178 L N 0.022 121.212 121.223 -0.055 0.000 2.109 178 L HA -0.144 4.206 4.340 0.016 0.000 0.207 178 L C 2.420 179.384 176.870 0.156 0.000 1.086 178 L CA 1.124 55.980 54.840 0.027 0.000 0.760 178 L CB -0.547 41.485 42.059 -0.045 0.000 0.910 178 L HN 0.289 nan 8.230 nan 0.000 0.437 179 Q N -0.038 119.824 119.800 0.103 0.000 2.369 179 Q HA -0.050 4.300 4.340 0.016 0.000 0.206 179 Q C 0.505 176.580 176.000 0.126 0.000 0.963 179 Q CA 0.625 56.505 55.803 0.127 0.000 0.894 179 Q CB 0.103 28.879 28.738 0.064 0.000 0.965 179 Q HN 0.491 nan 8.270 nan 0.000 0.475 180 N N 0.420 119.225 118.700 0.175 0.000 2.535 180 N HA 0.010 4.759 4.740 0.016 0.000 0.294 180 N C 0.663 176.270 175.510 0.163 0.000 1.408 180 N CA 0.005 53.149 53.050 0.156 0.000 0.927 180 N CB 0.356 39.063 38.487 0.368 0.000 1.276 180 N HN 0.430 nan 8.380 nan 0.000 0.505 181 H N -1.184 118.003 119.070 0.196 0.000 2.426 181 H HA -0.085 4.481 4.556 0.016 0.000 0.298 181 H C 1.294 176.744 175.328 0.203 0.000 1.107 181 H CA 1.131 57.296 56.048 0.195 0.000 1.298 181 H CB -0.276 29.544 29.762 0.095 0.000 1.377 181 H HN -0.034 nan 8.280 nan 0.000 0.519 182 T N 0.551 114.967 114.554 -0.230 0.000 2.962 182 T HA -0.089 4.271 4.350 0.016 0.000 0.270 182 T C 1.304 175.968 174.700 -0.059 0.000 1.088 182 T CA 1.034 63.072 62.100 -0.103 0.000 1.127 182 T CB -0.279 68.456 68.868 -0.222 0.000 0.883 182 T HN 0.384 nan 8.240 nan 0.000 0.493 183 D N -0.181 120.167 120.400 -0.086 0.000 2.348 183 D HA 0.040 4.690 4.640 0.016 0.000 0.216 183 D C 1.007 177.002 176.300 -0.508 0.000 0.970 183 D CA 0.759 54.574 54.000 -0.309 0.000 0.889 183 D CB 0.069 40.585 40.800 -0.474 0.000 0.912 183 D HN 0.498 nan 8.370 nan 0.000 0.524 184 F N 0.333 120.245 119.950 -0.063 0.000 2.637 184 F HA 0.149 4.686 4.527 0.016 0.000 0.284 184 F C 1.206 177.005 175.800 -0.002 0.000 1.105 184 F CA -0.369 57.610 58.000 -0.034 0.000 1.356 184 F CB 0.229 39.226 39.000 -0.005 0.000 1.096 184 F HN -0.395 nan 8.300 nan 0.000 0.616 185 K N 2.082 122.592 120.400 0.184 0.000 2.430 185 K HA -0.100 4.230 4.320 0.016 0.000 0.280 185 K C -0.399 176.242 176.600 0.068 0.000 1.063 185 K CA 0.792 57.159 56.287 0.133 0.000 1.071 185 K CB -0.125 32.465 32.500 0.149 0.000 0.899 185 K HN 0.295 nan 8.250 nan 0.000 0.473 186 D N 1.511 121.944 120.400 0.055 0.000 3.076 186 D HA -0.163 4.486 4.640 0.016 0.000 0.218 186 D C -0.625 175.680 176.300 0.010 0.000 1.156 186 D CA 1.333 55.348 54.000 0.026 0.000 0.921 186 D CB -0.052 40.761 40.800 0.021 0.000 1.113 186 D HN 0.495 nan 8.370 nan 0.000 0.418 187 K N 0.078 120.484 120.400 0.009 0.000 2.168 187 K HA 0.502 4.832 4.320 0.016 0.000 0.239 187 K C 0.418 177.012 176.600 -0.011 0.000 0.999 187 K CA -0.834 55.442 56.287 -0.018 0.000 0.900 187 K CB 1.145 33.603 32.500 -0.071 0.000 1.111 187 K HN -0.026 nan 8.250 nan 0.000 0.452 188 I N 1.827 122.391 120.570 -0.010 0.000 2.342 188 I HA 0.213 4.393 4.170 0.016 0.000 0.291 188 I C 0.103 176.232 176.117 0.020 0.000 1.010 188 I CA -0.851 60.452 61.300 0.004 0.000 1.308 188 I CB 0.783 38.825 38.000 0.069 0.000 1.400 188 I HN 0.126 nan 8.210 nan 0.000 0.488 189 V N 6.820 126.750 119.914 0.026 0.000 2.628 189 V HA 0.437 4.567 4.120 0.016 0.000 0.306 189 V C -0.399 175.764 176.094 0.115 0.000 1.045 189 V CA -0.865 61.481 62.300 0.076 0.000 0.905 189 V CB 2.496 34.403 31.823 0.141 0.000 0.997 189 V HN 0.503 nan 8.190 nan 0.000 0.436 190 L N 3.749 125.059 121.223 0.145 0.000 2.298 190 L HA 0.643 4.993 4.340 0.016 0.000 0.284 190 L C -0.619 176.350 176.870 0.165 0.000 1.013 190 L CA -0.004 54.931 54.840 0.158 0.000 0.824 190 L CB 1.243 43.388 42.059 0.144 0.000 1.221 190 L HN 0.700 nan 8.230 nan 0.000 0.418 191 D N 4.257 124.734 120.400 0.128 0.000 2.359 191 D HA 0.277 4.927 4.640 0.016 0.000 0.230 191 D C -0.971 175.393 176.300 0.107 0.000 1.118 191 D CA -0.137 53.933 54.000 0.117 0.000 0.844 191 D CB 1.291 42.121 40.800 0.051 0.000 1.059 191 D HN 0.319 nan 8.370 nan 0.000 0.493 192 V N 3.829 123.826 119.914 0.138 0.000 2.364 192 V HA 0.506 4.636 4.120 0.016 0.000 0.272 192 V C 1.356 177.494 176.094 0.074 0.000 1.036 192 V CA -0.131 62.247 62.300 0.130 0.000 0.880 192 V CB 0.812 32.765 31.823 0.218 0.000 0.991 192 V HN 0.872 nan 8.190 nan 0.000 0.460 193 G N 4.056 112.888 108.800 0.054 0.000 2.295 193 G HA2 -0.257 3.713 3.960 0.016 0.000 0.287 193 G HA3 -0.257 3.713 3.960 0.016 0.000 0.287 193 G C 0.361 175.271 174.900 0.016 0.000 1.055 193 G CA -0.238 44.883 45.100 0.034 0.000 0.922 193 G HN 0.933 nan 8.290 nan 0.000 0.503 194 C N -0.376 118.929 119.300 0.008 0.000 1.576 194 C HA 0.259 4.729 4.460 0.016 0.000 0.442 194 C C 2.191 177.176 174.990 -0.009 0.000 1.502 194 C CA 0.602 59.614 59.018 -0.009 0.000 1.594 194 C CB -0.783 26.954 27.740 -0.005 0.000 2.922 194 C HN 0.950 nan 8.230 nan 0.000 0.574 195 G N 3.046 111.831 108.800 -0.025 0.000 2.654 195 G HA2 -0.040 3.930 3.960 0.016 0.000 0.215 195 G HA3 -0.040 3.930 3.960 0.016 0.000 0.215 195 G C 1.574 176.460 174.900 -0.025 0.000 1.310 195 G CA 0.736 45.828 45.100 -0.013 0.000 0.866 195 G HN 0.703 nan 8.290 nan 0.000 0.558 196 S N 0.238 115.905 115.700 -0.054 0.000 2.383 196 S HA 0.182 4.662 4.470 0.016 0.000 0.227 196 S C 1.991 176.563 174.600 -0.047 0.000 1.026 196 S CA 1.553 59.716 58.200 -0.061 0.000 0.981 196 S CB -0.258 62.889 63.200 -0.087 0.000 0.818 196 S HN 1.653 nan 8.310 nan 0.000 0.472 197 G N 0.510 109.281 108.800 -0.047 0.000 2.175 197 G HA2 -0.245 3.725 3.960 0.016 0.000 0.244 197 G HA3 -0.245 3.725 3.960 0.016 0.000 0.244 197 G C 0.611 175.520 174.900 0.016 0.000 0.982 197 G CA 0.305 45.404 45.100 -0.002 0.000 0.641 197 G HN 0.509 nan 8.290 nan 0.000 0.527 198 I N 0.524 121.027 120.570 -0.112 0.000 3.035 198 I HA 0.222 4.401 4.170 0.016 0.000 0.271 198 I C 2.515 178.317 176.117 -0.525 0.000 1.190 198 I CA 0.318 61.469 61.300 -0.249 0.000 1.472 198 I CB -0.061 37.712 38.000 -0.378 0.000 1.116 198 I HN 0.267 nan 8.210 nan 0.000 0.443 199 L N -0.070 120.909 121.223 -0.408 0.000 2.083 199 L HA -0.193 4.157 4.340 0.016 0.000 0.209 199 L C 2.507 179.265 176.870 -0.187 0.000 1.083 199 L CA 1.143 55.801 54.840 -0.303 0.000 0.752 199 L CB -0.833 41.191 42.059 -0.058 0.000 0.899 199 L HN 0.181 nan 8.230 nan 0.000 0.433 200 S N -0.117 115.467 115.700 -0.194 0.000 2.400 200 S HA -0.137 4.343 4.470 0.016 0.000 0.232 200 S C 1.726 176.115 174.600 -0.352 0.000 1.025 200 S CA 1.381 59.422 58.200 -0.264 0.000 0.993 200 S CB -0.321 62.659 63.200 -0.365 0.000 0.808 200 S HN 0.283 nan 8.310 nan 0.000 0.478 201 F N 0.440 120.257 119.950 -0.222 0.000 2.259 201 F HA 0.068 4.604 4.527 0.016 0.000 0.298 201 F C 1.730 177.511 175.800 -0.032 0.000 1.088 201 F CA 0.488 58.395 58.000 -0.156 0.000 1.358 201 F CB -0.526 38.358 39.000 -0.192 0.000 1.040 201 F HN 0.160 nan 8.300 nan 0.000 0.505 202 F N 0.234 120.228 119.950 0.074 0.000 2.163 202 F HA -0.026 4.511 4.527 0.016 0.000 0.297 202 F C 2.506 178.202 175.800 -0.173 0.000 1.094 202 F CA 0.414 58.390 58.000 -0.040 0.000 1.290 202 F CB -1.708 37.257 39.000 -0.058 0.000 1.017 202 F HN -0.059 nan 8.300 nan 0.000 0.483 203 A N 0.268 123.055 122.820 -0.055 0.000 1.933 203 A HA -0.034 4.295 4.320 0.016 0.000 0.218 203 A C 2.485 180.051 177.584 -0.030 0.000 1.175 203 A CA 1.855 53.792 52.037 -0.167 0.000 0.628 203 A CB -1.241 17.756 19.000 -0.004 0.000 0.814 203 A HN 0.291 nan 8.150 nan 0.000 0.444 204 A N -0.552 122.254 122.820 -0.024 0.000 1.877 204 A HA -0.233 4.097 4.320 0.016 0.000 0.216 204 A C 2.102 179.709 177.584 0.039 0.000 1.186 204 A CA 1.736 53.770 52.037 -0.006 0.000 0.620 204 A CB -0.665 18.310 19.000 -0.041 0.000 0.822 204 A HN 0.638 nan 8.150 nan 0.000 0.443 205 Q N -0.617 119.229 119.800 0.075 0.000 2.135 205 Q HA -0.115 4.235 4.340 0.016 0.000 0.204 205 Q C 2.191 178.214 176.000 0.038 0.000 0.981 205 Q CA 1.506 57.352 55.803 0.071 0.000 0.856 205 Q CB -0.407 28.395 28.738 0.107 0.000 0.902 205 Q HN 0.687 nan 8.270 nan 0.000 0.425 206 A N -0.248 122.586 122.820 0.023 0.000 2.168 206 A HA 0.211 4.541 4.320 0.016 0.000 0.215 206 A C 1.546 179.202 177.584 0.120 0.000 1.152 206 A CA 1.031 53.103 52.037 0.058 0.000 0.716 206 A CB -0.206 18.777 19.000 -0.028 0.000 0.794 206 A HN 0.497 nan 8.150 nan 0.000 0.465 207 G N -2.500 106.351 108.800 0.086 0.000 2.168 207 G HA2 0.195 4.164 3.960 0.016 0.000 0.197 207 G HA3 0.195 4.164 3.960 0.016 0.000 0.197 207 G C 0.376 175.326 174.900 0.084 0.000 0.997 207 G CA 0.072 45.221 45.100 0.082 0.000 0.658 207 G HN 1.502 nan 8.290 nan 0.000 0.513 208 A N 0.293 123.174 122.820 0.101 0.000 2.531 208 A HA 0.560 4.890 4.320 0.016 0.000 0.236 208 A C 1.458 179.051 177.584 0.014 0.000 1.062 208 A CA 1.279 53.365 52.037 0.082 0.000 0.760 208 A CB 0.190 19.256 19.000 0.109 0.000 0.995 208 A HN 0.528 nan 8.150 nan 0.000 0.501 209 R N 0.094 120.592 120.500 -0.004 0.000 2.073 209 R HA -0.035 4.315 4.340 0.016 0.000 0.229 209 R C 0.010 176.262 176.300 -0.080 0.000 1.120 209 R CA 1.685 57.766 56.100 -0.030 0.000 0.967 209 R CB -0.001 30.285 30.300 -0.023 0.000 0.862 209 R HN 0.637 nan 8.270 nan 0.000 0.436 210 K N -0.010 120.316 120.400 -0.123 0.000 2.535 210 K HA 0.333 4.663 4.320 0.016 0.000 0.251 210 K C -1.905 174.504 176.600 -0.318 0.000 0.942 210 K CA -0.438 55.692 56.287 -0.262 0.000 0.798 210 K CB 1.452 33.747 32.500 -0.341 0.000 1.267 210 K HN -0.055 nan 8.250 nan 0.000 0.434 211 I N 4.851 125.196 120.570 -0.376 0.000 2.439 211 I HA 0.329 4.508 4.170 0.016 0.000 0.285 211 I C -1.170 174.723 176.117 -0.374 0.000 1.021 211 I CA -0.506 60.622 61.300 -0.287 0.000 1.091 211 I CB 1.250 39.147 38.000 -0.171 0.000 1.242 211 I HN 0.483 nan 8.210 nan 0.000 0.439 212 Y N 5.028 125.296 120.300 -0.053 0.000 2.383 212 Y HA 0.629 5.189 4.550 0.016 0.000 0.344 212 Y C 0.591 176.455 175.900 -0.060 0.000 0.986 212 Y CA -0.871 57.188 58.100 -0.069 0.000 1.175 212 Y CB 1.179 39.582 38.460 -0.094 0.000 1.152 212 Y HN 0.600 nan 8.280 nan 0.000 0.511 213 A N 4.167 127.023 122.820 0.059 0.000 2.341 213 A HA 0.571 4.901 4.320 0.016 0.000 0.326 213 A C -0.758 176.843 177.584 0.028 0.000 1.402 213 A CA -0.655 51.392 52.037 0.015 0.000 0.957 213 A CB -0.174 18.796 19.000 -0.049 0.000 1.151 213 A HN 0.557 nan 8.150 nan 0.000 0.533 214 V N 2.985 122.921 119.914 0.037 0.000 2.389 214 V HA 0.328 4.457 4.120 0.016 0.000 0.264 214 V C 0.045 176.152 176.094 0.022 0.000 1.049 214 V CA 0.062 62.377 62.300 0.025 0.000 0.932 214 V CB 0.697 32.539 31.823 0.031 0.000 1.011 214 V HN 0.906 nan 8.190 nan 0.000 0.475 215 E N 3.952 124.158 120.200 0.010 0.000 2.256 215 E HA 0.719 5.079 4.350 0.016 0.000 0.268 215 E C 0.294 176.892 176.600 -0.004 0.000 0.877 215 E CA -0.004 56.399 56.400 0.006 0.000 0.757 215 E CB 2.042 31.744 29.700 0.004 0.000 1.183 215 E HN 0.508 nan 8.360 nan 0.000 0.418 216 A N 2.874 125.691 122.820 -0.004 0.000 1.862 216 A HA 0.147 4.477 4.320 0.016 0.000 0.211 216 A C 0.718 178.287 177.584 -0.026 0.000 1.220 216 A CA 0.813 52.844 52.037 -0.011 0.000 0.616 216 A CB -0.619 18.378 19.000 -0.006 0.000 0.878 216 A HN 0.606 nan 8.150 nan 0.000 0.453 217 S N 0.419 116.101 115.700 -0.030 0.000 2.572 217 S HA 0.135 4.615 4.470 0.016 0.000 0.262 217 S C 1.457 176.015 174.600 -0.069 0.000 1.375 217 S CA 0.410 58.578 58.200 -0.052 0.000 0.996 217 S CB 0.099 63.266 63.200 -0.055 0.000 0.892 217 S HN 0.769 nan 8.310 nan 0.000 0.562 218 T N -1.642 112.853 114.554 -0.098 0.000 3.026 218 T HA -0.188 4.172 4.350 0.016 0.000 0.271 218 T C 1.312 175.898 174.700 -0.190 0.000 1.149 218 T CA 1.171 63.186 62.100 -0.141 0.000 1.088 218 T CB -0.493 68.280 68.868 -0.159 0.000 0.857 218 T HN 0.394 nan 8.240 nan 0.000 0.551 219 M N 1.527 121.068 119.600 -0.099 0.000 2.629 219 M HA 0.294 4.784 4.480 0.016 0.000 0.257 219 M C 2.144 178.427 176.300 -0.029 0.000 1.071 219 M CA 0.180 55.468 55.300 -0.019 0.000 1.077 219 M CB -1.052 31.564 32.600 0.028 0.000 1.423 219 M HN 0.455 nan 8.290 nan 0.000 0.508 220 A N -1.065 121.715 122.820 -0.066 0.000 1.968 220 A HA -0.140 4.189 4.320 0.016 0.000 0.217 220 A C 1.987 179.539 177.584 -0.055 0.000 1.169 220 A CA 1.279 53.291 52.037 -0.042 0.000 0.638 220 A CB -0.394 18.582 19.000 -0.040 0.000 0.812 220 A HN 0.540 nan 8.150 nan 0.000 0.446 221 Q N -0.654 119.066 119.800 -0.133 0.000 2.046 221 Q HA -0.147 4.202 4.340 0.016 0.000 0.200 221 Q C 2.033 177.988 176.000 -0.075 0.000 0.975 221 Q CA 1.791 57.509 55.803 -0.142 0.000 0.836 221 Q CB -0.351 28.244 28.738 -0.238 0.000 0.896 221 Q HN 0.749 nan 8.270 nan 0.000 0.428 222 H N 0.011 119.082 119.070 0.003 0.000 2.319 222 H HA -0.068 4.498 4.556 0.016 0.000 0.299 222 H C 2.013 177.358 175.328 0.028 0.000 1.092 222 H CA 1.511 57.564 56.048 0.008 0.000 1.302 222 H CB -0.745 29.017 29.762 0.001 0.000 1.373 222 H HN 0.362 nan 8.280 nan 0.000 0.497 223 A N 1.234 124.147 122.820 0.155 0.000 1.892 223 A HA -0.256 4.073 4.320 0.016 0.000 0.218 223 A C 2.379 180.035 177.584 0.121 0.000 1.188 223 A CA 2.123 54.241 52.037 0.135 0.000 0.631 223 A CB -0.611 18.438 19.000 0.082 0.000 0.822 223 A HN 0.517 nan 8.150 nan 0.000 0.447 224 E N -0.602 119.639 120.200 0.069 0.000 2.058 224 E HA -0.148 4.212 4.350 0.016 0.000 0.194 224 E C 1.999 178.642 176.600 0.071 0.000 0.997 224 E CA 1.424 57.854 56.400 0.050 0.000 0.801 224 E CB -0.316 29.396 29.700 0.019 0.000 0.746 224 E HN 0.408 nan 8.360 nan 0.000 0.450 225 V N 1.340 121.302 119.914 0.079 0.000 2.332 225 V HA -0.281 3.848 4.120 0.016 0.000 0.248 225 V C 2.280 178.423 176.094 0.082 0.000 1.055 225 V CA 1.591 63.936 62.300 0.075 0.000 1.038 225 V CB -0.469 31.405 31.823 0.085 0.000 0.651 225 V HN 0.289 nan 8.190 nan 0.000 0.450 226 L N -0.665 120.626 121.223 0.113 0.000 2.093 226 L HA -0.113 4.236 4.340 0.016 0.000 0.208 226 L C 2.450 179.478 176.870 0.264 0.000 1.085 226 L CA 0.858 55.768 54.840 0.117 0.000 0.755 226 L CB -0.567 41.532 42.059 0.067 0.000 0.904 226 L HN 0.201 nan 8.230 nan 0.000 0.435 227 V N 0.076 120.168 119.914 0.296 0.000 2.295 227 V HA -0.285 3.845 4.120 0.016 0.000 0.246 227 V C 2.494 178.666 176.094 0.130 0.000 1.049 227 V CA 1.745 64.175 62.300 0.216 0.000 1.024 227 V CB -0.514 31.342 31.823 0.055 0.000 0.648 227 V HN 0.435 nan 8.190 nan 0.000 0.447 228 K N 0.936 121.388 120.400 0.087 0.000 2.026 228 K HA -0.146 4.184 4.320 0.016 0.000 0.208 228 K C 2.356 178.988 176.600 0.053 0.000 1.048 228 K CA 1.850 58.170 56.287 0.055 0.000 0.929 228 K CB -0.476 32.047 32.500 0.038 0.000 0.713 228 K HN 0.630 nan 8.250 nan 0.000 0.439 229 S N 1.167 116.898 115.700 0.051 0.000 2.447 229 S HA -0.050 4.430 4.470 0.016 0.000 0.233 229 S C 1.420 176.038 174.600 0.031 0.000 1.006 229 S CA 0.813 59.030 58.200 0.028 0.000 0.957 229 S CB -0.211 62.994 63.200 0.008 0.000 0.773 229 S HN 0.235 nan 8.310 nan 0.000 0.507 230 N N 1.860 120.600 118.700 0.067 0.000 2.322 230 N HA 0.122 4.872 4.740 0.016 0.000 0.194 230 N C -0.669 174.896 175.510 0.091 0.000 1.126 230 N CA 0.167 53.267 53.050 0.085 0.000 0.845 230 N CB -0.255 38.328 38.487 0.161 0.000 0.976 230 N HN 0.471 nan 8.380 nan 0.000 0.475 231 N N 0.193 118.934 118.700 0.068 0.000 2.738 231 N HA -0.169 4.581 4.740 0.016 0.000 0.249 231 N C -0.508 175.029 175.510 0.045 0.000 1.047 231 N CA 0.234 53.311 53.050 0.046 0.000 0.707 231 N CB -1.150 37.356 38.487 0.033 0.000 0.937 231 N HN 0.274 nan 8.380 nan 0.000 0.545 232 L N -0.393 120.861 121.223 0.052 0.000 3.202 232 L HA 0.185 4.535 4.340 0.016 0.000 0.278 232 L C 1.898 178.756 176.870 -0.021 0.000 1.268 232 L CA 0.135 54.984 54.840 0.016 0.000 1.034 232 L CB 0.215 42.287 42.059 0.022 0.000 1.407 232 L HN 0.396 nan 8.230 nan 0.000 0.581 233 T N -3.522 111.029 114.554 -0.006 0.000 2.881 233 T HA -0.184 4.176 4.350 0.016 0.000 0.270 233 T C 1.403 176.084 174.700 -0.032 0.000 1.068 233 T CA 1.453 63.543 62.100 -0.017 0.000 1.131 233 T CB -0.230 68.636 68.868 -0.002 0.000 0.871 233 T HN 0.445 nan 8.240 nan 0.000 0.479 234 D N 0.741 121.123 120.400 -0.029 0.000 2.347 234 D HA -0.008 4.641 4.640 0.016 0.000 0.215 234 D C 1.985 178.247 176.300 -0.064 0.000 0.976 234 D CA 0.418 54.396 54.000 -0.037 0.000 0.884 234 D CB -0.205 40.582 40.800 -0.023 0.000 0.915 234 D HN 0.425 nan 8.370 nan 0.000 0.526 235 R N -0.624 119.826 120.500 -0.083 0.000 2.276 235 R HA 0.405 4.755 4.340 0.016 0.000 0.195 235 R C 0.384 176.576 176.300 -0.180 0.000 0.908 235 R CA 0.016 56.046 56.100 -0.118 0.000 1.083 235 R CB 1.025 31.271 30.300 -0.090 0.000 1.182 235 R HN 0.078 nan 8.270 nan 0.000 0.608 236 I N 1.826 122.289 120.570 -0.179 0.000 2.362 236 I HA 0.280 4.460 4.170 0.016 0.000 0.289 236 I C -0.870 175.150 176.117 -0.162 0.000 0.994 236 I CA -0.851 60.314 61.300 -0.225 0.000 1.158 236 I CB 2.176 39.977 38.000 -0.332 0.000 1.315 236 I HN -0.231 nan 8.210 nan 0.000 0.451 237 V N 7.227 127.051 119.914 -0.150 0.000 2.350 237 V HA 0.252 4.382 4.120 0.016 0.000 0.285 237 V C 0.200 176.295 176.094 0.001 0.000 1.014 237 V CA -0.778 61.494 62.300 -0.048 0.000 0.831 237 V CB 1.684 33.523 31.823 0.027 0.000 1.000 237 V HN 0.397 nan 8.190 nan 0.000 0.433 238 V N 6.494 126.404 119.914 -0.007 0.000 2.479 238 V HA 0.249 4.379 4.120 0.016 0.000 0.281 238 V C 0.230 176.337 176.094 0.021 0.000 1.031 238 V CA 0.090 62.392 62.300 0.003 0.000 1.038 238 V CB 0.789 32.609 31.823 -0.006 0.000 0.981 238 V HN 0.594 nan 8.190 nan 0.000 0.478 239 I N 7.059 127.644 120.570 0.024 0.000 2.405 239 I HA 0.368 4.548 4.170 0.016 0.000 0.280 239 I C -2.548 173.568 176.117 -0.003 0.000 1.027 239 I CA -2.207 59.098 61.300 0.008 0.000 1.161 239 I CB 1.378 39.373 38.000 -0.009 0.000 1.300 239 I HN 0.386 nan 8.210 nan 0.000 0.463 240 P HA 0.398 nan 4.420 nan 0.000 0.271 240 P C 0.480 177.774 177.300 -0.011 0.000 1.216 240 P CA 0.539 63.632 63.100 -0.012 0.000 0.776 240 P CB 1.010 32.699 31.700 -0.019 0.000 0.881 241 G N 1.495 110.290 108.800 -0.008 0.000 2.318 241 G HA2 -0.035 3.935 3.960 0.016 0.000 0.367 241 G HA3 -0.035 3.935 3.960 0.016 0.000 0.367 241 G C -1.569 173.333 174.900 0.004 0.000 1.260 241 G CA -0.853 44.244 45.100 -0.005 0.000 1.055 241 G HN 0.480 nan 8.290 nan 0.000 0.484 242 K N -0.582 119.823 120.400 0.007 0.000 2.156 242 K HA 0.608 4.937 4.320 0.016 0.000 0.254 242 K C 1.060 177.683 176.600 0.037 0.000 0.950 242 K CA -0.504 55.791 56.287 0.014 0.000 0.849 242 K CB 2.667 35.164 32.500 -0.005 0.000 1.100 242 K HN 0.453 nan 8.250 nan 0.000 0.434 243 V N 2.235 122.188 119.914 0.066 0.000 2.594 243 V HA -0.212 3.918 4.120 0.016 0.000 0.253 243 V C 1.173 177.383 176.094 0.193 0.000 1.069 243 V CA 2.006 64.396 62.300 0.151 0.000 1.082 243 V CB -0.347 31.596 31.823 0.201 0.000 0.680 243 V HN 0.720 nan 8.190 nan 0.000 0.469 244 E N -0.339 119.865 120.200 0.006 0.000 2.347 244 E HA -0.131 4.229 4.350 0.016 0.000 0.196 244 E C 2.031 178.654 176.600 0.037 0.000 1.008 244 E CA 1.152 57.463 56.400 -0.149 0.000 0.852 244 E CB 0.080 29.538 29.700 -0.403 0.000 0.783 244 E HN 0.725 nan 8.360 nan 0.000 0.505 245 E N -0.400 119.831 120.200 0.051 0.000 2.279 245 E HA 0.052 4.412 4.350 0.016 0.000 0.199 245 E C 0.493 177.136 176.600 0.072 0.000 0.893 245 E CA 0.291 56.721 56.400 0.051 0.000 0.978 245 E CB 0.464 30.175 29.700 0.018 0.000 0.964 245 E HN 0.121 nan 8.360 nan 0.000 0.486 246 V N 0.504 120.456 119.914 0.064 0.000 3.209 246 V HA 0.070 4.200 4.120 0.016 0.000 0.305 246 V C 0.069 176.200 176.094 0.062 0.000 1.127 246 V CA -0.270 62.049 62.300 0.032 0.000 1.235 246 V CB 1.188 33.003 31.823 -0.014 0.000 0.987 246 V HN -0.046 nan 8.190 nan 0.000 0.499 247 S N 3.405 119.102 115.700 -0.006 0.000 2.537 247 S HA 0.763 5.243 4.470 0.016 0.000 0.301 247 S C -0.498 173.980 174.600 -0.203 0.000 1.092 247 S CA -0.688 57.507 58.200 -0.010 0.000 1.048 247 S CB 1.262 64.468 63.200 0.010 0.000 1.053 247 S HN 0.718 nan 8.310 nan 0.000 0.501 248 L N 3.050 124.078 121.223 -0.325 0.000 2.346 248 L HA 0.407 4.757 4.340 0.016 0.000 0.274 248 L C -1.574 175.079 176.870 -0.362 0.000 1.007 248 L CA -2.097 52.403 54.840 -0.566 0.000 0.818 248 L CB 1.551 43.047 42.059 -0.940 0.000 1.284 248 L HN 0.465 nan 8.230 nan 0.000 0.424 249 P HA -0.112 nan 4.420 nan 0.000 0.219 249 P C -0.464 176.780 177.300 -0.094 0.000 1.146 249 P CA 1.050 64.044 63.100 -0.177 0.000 0.808 249 P CB 0.258 31.901 31.700 -0.096 0.000 0.779 250 E N -2.851 117.274 120.200 -0.124 0.000 2.423 250 E HA 0.253 4.613 4.350 0.016 0.000 0.280 250 E C -1.014 175.601 176.600 0.025 0.000 1.030 250 E CA -1.063 55.335 56.400 -0.002 0.000 0.812 250 E CB 0.624 30.363 29.700 0.065 0.000 1.313 250 E HN -0.257 nan 8.360 nan 0.000 0.456 251 Q N 0.811 120.654 119.800 0.072 0.000 2.392 251 Q HA 0.275 4.625 4.340 0.016 0.000 0.262 251 Q C 0.325 176.381 176.000 0.092 0.000 1.003 251 Q CA -0.177 55.686 55.803 0.100 0.000 0.888 251 Q CB 1.470 30.250 28.738 0.069 0.000 1.260 251 Q HN 0.507 nan 8.270 nan 0.000 0.435 252 V N -1.329 118.645 119.914 0.101 0.000 2.732 252 V HA 0.340 4.470 4.120 0.016 0.000 0.310 252 V C 0.335 176.448 176.094 0.032 0.000 1.053 252 V CA -0.648 61.703 62.300 0.084 0.000 0.957 252 V CB 1.752 33.642 31.823 0.112 0.000 1.018 252 V HN 0.634 nan 8.190 nan 0.000 0.452 253 D N 1.521 121.917 120.400 -0.006 0.000 2.249 253 D HA 0.263 4.913 4.640 0.016 0.000 0.205 253 D C 0.284 176.518 176.300 -0.109 0.000 0.962 253 D CA 1.496 55.459 54.000 -0.062 0.000 0.860 253 D CB 1.101 41.845 40.800 -0.093 0.000 0.955 253 D HN 0.610 nan 8.370 nan 0.000 0.505 254 I N 0.313 120.826 120.570 -0.095 0.000 2.787 254 I HA 0.241 4.421 4.170 0.016 0.000 0.294 254 I C -1.743 174.388 176.117 0.023 0.000 1.365 254 I CA -0.698 60.530 61.300 -0.121 0.000 1.029 254 I CB 2.425 40.181 38.000 -0.405 0.000 1.313 254 I HN -0.327 nan 8.210 nan 0.000 0.431 255 I N 7.563 128.192 120.570 0.099 0.000 2.404 255 I HA 0.496 4.676 4.170 0.016 0.000 0.293 255 I C -0.470 175.886 176.117 0.398 0.000 0.992 255 I CA -0.755 60.681 61.300 0.228 0.000 1.149 255 I CB 1.711 39.830 38.000 0.199 0.000 1.315 255 I HN 0.381 nan 8.210 nan 0.000 0.446 256 I N 2.167 122.984 120.570 0.412 0.000 2.569 256 I HA 0.838 5.018 4.170 0.016 0.000 0.296 256 I C -0.569 175.739 176.117 0.319 0.000 1.028 256 I CA -0.282 61.300 61.300 0.471 0.000 1.082 256 I CB 2.156 40.443 38.000 0.479 0.000 1.264 256 I HN 0.557 nan 8.210 nan 0.000 0.429 257 S N 3.025 118.846 115.700 0.201 0.000 2.588 257 S HA 0.426 4.905 4.470 0.016 0.000 0.269 257 S C -1.394 173.208 174.600 0.003 0.000 1.157 257 S CA -0.624 57.540 58.200 -0.060 0.000 0.824 257 S CB 2.068 64.966 63.200 -0.504 0.000 1.126 257 S HN 0.806 nan 8.310 nan 0.000 0.464 258 E N 2.215 122.375 120.200 -0.065 0.000 3.167 258 E HA 0.262 4.622 4.350 0.016 0.000 0.212 258 E C -2.039 174.558 176.600 -0.005 0.000 1.143 258 E CA -1.586 54.834 56.400 0.033 0.000 1.002 258 E CB 1.097 30.774 29.700 -0.039 0.000 1.315 258 E HN 0.336 nan 8.360 nan 0.000 0.422 259 P HA 0.030 nan 4.420 nan 0.000 0.257 259 P C -0.048 177.186 177.300 -0.109 0.000 1.281 259 P CA 0.140 63.138 63.100 -0.170 0.000 0.826 259 P CB 0.083 31.546 31.700 -0.395 0.000 1.237 260 M N -0.561 118.993 119.600 -0.077 0.000 2.233 260 M HA 0.665 5.155 4.480 0.016 0.000 0.355 260 M C 0.238 176.582 176.300 0.073 0.000 1.191 260 M CA -0.390 54.771 55.300 -0.232 0.000 1.101 260 M CB 1.509 33.732 32.600 -0.630 0.000 1.592 260 M HN -0.255 nan 8.290 nan 0.000 0.461 261 G N 1.656 110.441 108.800 -0.024 0.000 3.075 261 G HA2 0.598 4.568 3.960 0.016 0.000 0.253 261 G HA3 0.598 4.568 3.960 0.016 0.000 0.253 261 G C -1.255 173.779 174.900 0.222 0.000 1.353 261 G CA -0.710 44.478 45.100 0.147 0.000 1.051 261 G HN 0.621 nan 8.290 nan 0.000 0.553 262 Y N -0.201 120.351 120.300 0.419 0.000 2.903 262 Y HA 0.071 4.631 4.550 0.017 0.000 0.338 262 Y C 1.741 177.772 175.900 0.218 0.000 1.265 262 Y CA 0.602 58.938 58.100 0.394 0.000 1.532 262 Y CB 0.132 38.787 38.460 0.324 0.000 1.293 262 Y HN 0.496 nan 8.280 nan 0.000 0.609 263 M N 2.933 122.795 119.600 0.438 0.000 2.612 263 M HA -0.396 4.094 4.480 0.016 0.000 0.194 263 M C 1.155 177.406 176.300 -0.081 0.000 0.530 263 M CA 0.947 56.393 55.300 0.243 0.000 0.548 263 M CB -0.734 31.937 32.600 0.118 0.000 2.013 263 M HN 0.924 nan 8.290 nan 0.000 0.711 264 L N -3.326 117.599 121.223 -0.497 0.000 4.252 264 L HA -0.396 3.954 4.340 0.016 0.000 0.370 264 L C 0.869 177.349 176.870 -0.649 0.000 0.743 264 L CA 2.617 56.756 54.840 -1.169 0.000 2.767 264 L CB -1.148 40.131 42.059 -1.299 0.000 0.809 264 L HN 0.486 nan 8.230 nan 0.000 0.696 265 F N -0.050 119.818 119.950 -0.137 0.000 2.656 265 F HA 0.188 4.725 4.527 0.017 0.000 0.291 265 F C 1.600 177.508 175.800 0.180 0.000 1.122 265 F CA 0.459 58.435 58.000 -0.041 0.000 1.427 265 F CB -0.260 38.534 39.000 -0.344 0.000 1.125 265 F HN 0.205 nan 8.300 nan 0.000 0.583 266 N N 1.705 120.601 118.700 0.327 0.000 2.293 266 N HA -0.119 4.630 4.740 0.016 0.000 0.253 266 N C 0.247 175.903 175.510 0.243 0.000 1.248 266 N CA 0.875 54.126 53.050 0.335 0.000 0.845 266 N CB 0.308 38.981 38.487 0.309 0.000 1.073 266 N HN 0.347 nan 8.380 nan 0.000 0.464 267 E N 0.867 121.195 120.200 0.214 0.000 4.071 267 E HA -0.272 4.088 4.350 0.016 0.000 0.355 267 E C -0.439 176.237 176.600 0.128 0.000 0.653 267 E CA 0.648 57.129 56.400 0.135 0.000 1.298 267 E CB -0.838 28.923 29.700 0.102 0.000 1.712 267 E HN 0.788 nan 8.360 nan 0.000 0.416 268 R N -1.274 119.349 120.500 0.204 0.000 3.516 268 R HA -0.258 4.091 4.340 0.016 0.000 0.271 268 R C 0.741 177.132 176.300 0.151 0.000 1.098 268 R CA 1.389 57.612 56.100 0.206 0.000 0.732 268 R CB -2.058 28.298 30.300 0.092 0.000 1.152 268 R HN 0.424 nan 8.270 nan 0.000 0.455 269 M N -0.241 119.433 119.600 0.124 0.000 2.557 269 M HA -0.071 4.419 4.480 0.016 0.000 0.259 269 M C 2.023 178.384 176.300 0.102 0.000 1.086 269 M CA 1.254 56.606 55.300 0.086 0.000 1.096 269 M CB -0.005 32.621 32.600 0.044 0.000 1.424 269 M HN 0.260 nan 8.290 nan 0.000 0.488 270 L N -0.171 121.131 121.223 0.132 0.000 2.201 270 L HA -0.167 4.183 4.340 0.016 0.000 0.212 270 L C 2.076 179.068 176.870 0.203 0.000 1.105 270 L CA 1.112 56.045 54.840 0.155 0.000 0.775 270 L CB -0.339 41.838 42.059 0.197 0.000 0.913 270 L HN 0.319 nan 8.230 nan 0.000 0.440 271 E N -0.656 119.661 120.200 0.195 0.000 2.107 271 E HA -0.136 4.224 4.350 0.016 0.000 0.191 271 E C 2.287 178.992 176.600 0.174 0.000 0.982 271 E CA 1.246 57.753 56.400 0.178 0.000 0.809 271 E CB 0.080 29.891 29.700 0.186 0.000 0.756 271 E HN 0.324 nan 8.360 nan 0.000 0.459 272 S N 0.303 116.097 115.700 0.157 0.000 2.382 272 S HA -0.183 4.296 4.470 0.016 0.000 0.228 272 S C 1.693 176.437 174.600 0.239 0.000 1.027 272 S CA 0.926 59.222 58.200 0.159 0.000 0.991 272 S CB -0.352 62.915 63.200 0.112 0.000 0.823 272 S HN 0.335 nan 8.310 nan 0.000 0.469 273 Y N 2.517 122.854 120.300 0.063 0.000 2.145 273 Y HA -0.065 4.495 4.550 0.016 0.000 0.286 273 Y C 1.869 177.802 175.900 0.055 0.000 1.145 273 Y CA 1.019 59.139 58.100 0.033 0.000 1.148 273 Y CB -0.628 37.787 38.460 -0.075 0.000 0.981 273 Y HN 0.158 nan 8.280 nan 0.000 0.507 274 L N -1.182 120.047 121.223 0.011 0.000 2.093 274 L HA -0.217 4.133 4.340 0.016 0.000 0.208 274 L C 2.414 179.285 176.870 0.001 0.000 1.085 274 L CA 1.754 56.564 54.840 -0.051 0.000 0.755 274 L CB -0.906 41.174 42.059 0.034 0.000 0.904 274 L HN 0.269 nan 8.230 nan 0.000 0.435 275 H N 0.518 119.589 119.070 0.000 0.000 2.387 275 H HA -0.143 4.423 4.556 0.016 0.000 0.299 275 H C 2.156 177.480 175.328 -0.007 0.000 1.099 275 H CA 1.516 57.564 56.048 -0.001 0.000 1.315 275 H CB 0.183 29.964 29.762 0.033 0.000 1.380 275 H HN 0.300 nan 8.280 nan 0.000 0.513 276 A N 0.364 123.277 122.820 0.156 0.000 2.178 276 A HA -0.133 4.196 4.320 0.016 0.000 0.218 276 A C 2.089 179.706 177.584 0.053 0.000 1.157 276 A CA 1.272 53.418 52.037 0.183 0.000 0.689 276 A CB -0.363 18.779 19.000 0.237 0.000 0.787 276 A HN 0.446 nan 8.150 nan 0.000 0.465 277 K N 0.297 120.655 120.400 -0.070 0.000 2.442 277 K HA -0.146 4.184 4.320 0.016 0.000 0.198 277 K C 1.858 178.371 176.600 -0.145 0.000 1.044 277 K CA 1.359 57.587 56.287 -0.097 0.000 0.948 277 K CB -0.056 32.373 32.500 -0.118 0.000 0.762 277 K HN 0.772 nan 8.250 nan 0.000 0.472 278 K N -0.532 119.706 120.400 -0.271 0.000 2.280 278 K HA -0.168 4.162 4.320 0.016 0.000 0.202 278 K C 0.768 177.123 176.600 -0.408 0.000 1.047 278 K CA 1.347 57.399 56.287 -0.391 0.000 0.942 278 K CB -0.104 32.056 32.500 -0.567 0.000 0.739 278 K HN 0.130 nan 8.250 nan 0.000 0.457 279 Y N 0.843 121.109 120.300 -0.056 0.000 2.466 279 Y HA 0.210 4.770 4.550 0.016 0.000 0.272 279 Y C 0.458 176.343 175.900 -0.026 0.000 1.169 279 Y CA -0.784 57.295 58.100 -0.035 0.000 1.285 279 Y CB 0.249 38.698 38.460 -0.018 0.000 1.078 279 Y HN 0.022 nan 8.280 nan 0.000 0.523 280 L N 1.627 122.886 121.223 0.061 0.000 2.290 280 L HA 0.272 4.622 4.340 0.016 0.000 0.284 280 L C 0.055 176.929 176.870 0.006 0.000 1.078 280 L CA -0.786 54.073 54.840 0.033 0.000 0.815 280 L CB 0.407 42.465 42.059 -0.002 0.000 1.162 280 L HN -0.058 nan 8.230 nan 0.000 0.435 281 K N 6.102 126.509 120.400 0.011 0.000 2.518 281 K HA 0.009 4.339 4.320 0.016 0.000 0.276 281 K C -1.560 175.029 176.600 -0.017 0.000 0.974 281 K CA -0.697 55.588 56.287 -0.004 0.000 0.986 281 K CB 0.071 32.568 32.500 -0.005 0.000 0.901 281 K HN 0.485 nan 8.250 nan 0.000 0.497 282 P HA -0.192 nan 4.420 nan 0.000 0.218 282 P C 0.832 178.118 177.300 -0.024 0.000 1.148 282 P CA 1.266 64.352 63.100 -0.024 0.000 0.822 282 P CB 0.170 31.857 31.700 -0.022 0.000 0.784 283 S N -1.800 113.886 115.700 -0.024 0.000 2.650 283 S HA 0.193 4.673 4.470 0.016 0.000 0.219 283 S C 1.149 175.726 174.600 -0.039 0.000 0.960 283 S CA -0.141 58.041 58.200 -0.029 0.000 0.925 283 S CB -1.075 62.107 63.200 -0.029 0.000 0.775 283 S HN 0.109 nan 8.310 nan 0.000 0.525 284 G N 1.104 109.881 108.800 -0.038 0.000 2.616 284 G HA2 0.479 4.449 3.960 0.016 0.000 0.268 284 G HA3 0.479 4.449 3.960 0.016 0.000 0.268 284 G C -0.452 174.420 174.900 -0.047 0.000 1.213 284 G CA -0.549 44.521 45.100 -0.050 0.000 0.926 284 G HN 0.367 nan 8.290 nan 0.000 0.523 285 N N -1.457 117.204 118.700 -0.065 0.000 2.629 285 N HA 0.641 5.391 4.740 0.016 0.000 0.279 285 N C -1.001 174.525 175.510 0.025 0.000 1.344 285 N CA -0.649 52.385 53.050 -0.027 0.000 0.789 285 N CB 1.870 40.305 38.487 -0.087 0.000 1.508 285 N HN 0.349 nan 8.380 nan 0.000 0.516 286 M N 1.149 120.847 119.600 0.163 0.000 2.386 286 M HA 0.431 4.921 4.480 0.016 0.000 0.293 286 M C -1.582 175.100 176.300 0.638 0.000 1.120 286 M CA -0.586 54.897 55.300 0.304 0.000 0.909 286 M CB 2.298 35.005 32.600 0.178 0.000 1.661 286 M HN 0.305 nan 8.290 nan 0.000 0.452 287 F N 4.119 124.308 119.950 0.398 0.000 2.500 287 F HA 0.502 5.039 4.527 0.016 0.000 0.349 287 F C -2.208 173.875 175.800 0.471 0.000 1.127 287 F CA -2.581 55.707 58.000 0.480 0.000 0.998 287 F CB 1.278 40.660 39.000 0.636 0.000 1.237 287 F HN 0.195 nan 8.300 nan 0.000 0.439 288 P HA 0.132 nan 4.420 nan 0.000 0.274 288 P C 0.452 177.874 177.300 0.202 0.000 1.237 288 P CA 0.022 62.897 63.100 -0.375 0.000 0.793 288 P CB 1.752 33.166 31.700 -0.476 0.000 0.977 289 T N 0.179 114.729 114.554 -0.006 0.000 3.023 289 T HA 0.218 4.578 4.350 0.016 0.000 0.249 289 T C 0.835 175.503 174.700 -0.054 0.000 1.050 289 T CA 0.082 62.269 62.100 0.145 0.000 1.088 289 T CB -0.435 68.496 68.868 0.106 0.000 0.946 289 T HN 0.484 nan 8.240 nan 0.000 0.480 290 I N -1.964 118.422 120.570 -0.308 0.000 2.934 290 I HA 0.865 5.045 4.170 0.016 0.000 0.306 290 I C -0.509 175.267 176.117 -0.569 0.000 1.110 290 I CA -1.636 59.288 61.300 -0.627 0.000 1.019 290 I CB 2.241 40.008 38.000 -0.389 0.000 1.227 290 I HN 0.010 nan 8.210 nan 0.000 0.434 291 G N 2.191 110.582 108.800 -0.682 0.000 2.626 291 G HA2 0.484 4.454 3.960 0.016 0.000 0.304 291 G HA3 0.484 4.454 3.960 0.016 0.000 0.304 291 G C -1.651 173.196 174.900 -0.088 0.000 1.385 291 G CA -0.323 44.652 45.100 -0.209 0.000 0.957 291 G HN 0.607 nan 8.290 nan 0.000 0.504 292 D N 1.701 122.157 120.400 0.094 0.000 2.317 292 D HA 0.318 4.968 4.640 0.016 0.000 0.234 292 D C 0.248 176.647 176.300 0.166 0.000 1.112 292 D CA -0.042 54.024 54.000 0.110 0.000 0.840 292 D CB 2.105 43.052 40.800 0.244 0.000 1.078 292 D HN 0.094 nan 8.370 nan 0.000 0.486 293 V N 4.525 124.509 119.914 0.118 0.000 2.461 293 V HA 0.134 4.264 4.120 0.016 0.000 0.275 293 V C 0.450 176.493 176.094 -0.086 0.000 1.047 293 V CA -0.387 62.007 62.300 0.155 0.000 0.955 293 V CB 0.721 32.723 31.823 0.297 0.000 0.988 293 V HN 0.466 nan 8.190 nan 0.000 0.471 294 H N 5.587 124.499 119.070 -0.263 0.000 2.457 294 H HA 0.655 5.220 4.556 0.016 0.000 0.335 294 H C -0.585 174.324 175.328 -0.698 0.000 1.115 294 H CA -0.519 55.167 56.048 -0.604 0.000 1.219 294 H CB 2.058 31.079 29.762 -1.236 0.000 1.471 294 H HN 0.527 nan 8.280 nan 0.000 0.491 295 L N 0.517 121.485 121.223 -0.425 0.000 2.381 295 L HA 0.916 5.265 4.340 0.016 0.000 0.268 295 L C -0.629 176.076 176.870 -0.276 0.000 0.997 295 L CA -1.167 53.338 54.840 -0.558 0.000 0.818 295 L CB 2.173 43.845 42.059 -0.645 0.000 1.310 295 L HN 0.558 nan 8.230 nan 0.000 0.416 296 A N 2.412 124.996 122.820 -0.393 0.000 2.515 296 A HA 0.948 5.278 4.320 0.016 0.000 0.298 296 A C -2.952 174.275 177.584 -0.595 0.000 1.059 296 A CA -1.485 50.263 52.037 -0.482 0.000 0.698 296 A CB 2.024 20.997 19.000 -0.046 0.000 1.289 296 A HN 0.521 nan 8.150 nan 0.000 0.404 297 P HA 0.533 nan 4.420 nan 0.000 0.275 297 P C -1.031 176.106 177.300 -0.272 0.000 1.228 297 P CA 0.162 62.917 63.100 -0.575 0.000 0.786 297 P CB 0.481 31.835 31.700 -0.577 0.000 0.927 298 F N -1.424 118.363 119.950 -0.272 0.000 2.613 298 F HA 0.743 5.280 4.527 0.016 0.000 0.314 298 F C -1.002 174.738 175.800 -0.099 0.000 1.075 298 F CA -1.199 56.674 58.000 -0.211 0.000 0.945 298 F CB 1.328 40.136 39.000 -0.321 0.000 1.310 298 F HN 0.187 nan 8.300 nan 0.000 0.467 299 T N 1.577 116.268 114.554 0.228 0.000 2.792 299 T HA 0.462 4.822 4.350 0.016 0.000 0.280 299 T C -1.857 173.070 174.700 0.379 0.000 0.990 299 T CA -0.192 62.089 62.100 0.301 0.000 0.960 299 T CB 0.435 69.389 68.868 0.143 0.000 0.939 299 T HN 0.804 nan 8.240 nan 0.000 0.439 300 D N 3.472 124.069 120.400 0.330 0.000 2.474 300 D HA 0.096 4.746 4.640 0.016 0.000 0.234 300 D C 0.726 176.815 176.300 -0.351 0.000 1.323 300 D CA -0.356 53.673 54.000 0.048 0.000 0.915 300 D CB 1.152 42.026 40.800 0.123 0.000 1.487 300 D HN 0.741 nan 8.370 nan 0.000 0.524 301 E N 1.942 121.957 120.200 -0.307 0.000 2.085 301 E HA -0.250 4.110 4.350 0.016 0.000 0.194 301 E C 1.389 177.961 176.600 -0.047 0.000 0.994 301 E CA 1.095 57.345 56.400 -0.249 0.000 0.801 301 E CB 0.285 29.994 29.700 0.016 0.000 0.743 301 E HN 0.545 nan 8.360 nan 0.000 0.453 302 Q N 0.377 120.172 119.800 -0.009 0.000 2.096 302 Q HA -0.185 4.165 4.340 0.016 0.000 0.204 302 Q C 2.391 178.417 176.000 0.044 0.000 0.982 302 Q CA 1.391 57.211 55.803 0.030 0.000 0.850 302 Q CB -0.098 28.656 28.738 0.027 0.000 0.901 302 Q HN 0.429 nan 8.270 nan 0.000 0.422 303 L N -0.322 120.927 121.223 0.043 0.000 2.027 303 L HA -0.192 4.157 4.340 0.016 0.000 0.206 303 L C 2.345 179.282 176.870 0.113 0.000 1.074 303 L CA 1.564 56.449 54.840 0.074 0.000 0.745 303 L CB -0.461 41.648 42.059 0.084 0.000 0.898 303 L HN 0.396 nan 8.230 nan 0.000 0.433 304 Y N 0.497 120.817 120.300 0.032 0.000 2.097 304 Y HA -0.338 4.221 4.550 0.015 0.000 0.282 304 Y C 2.663 178.713 175.900 0.250 0.000 1.152 304 Y CA 2.095 60.308 58.100 0.188 0.000 1.136 304 Y CB -0.245 38.328 38.460 0.188 0.000 0.975 304 Y HN 0.093 nan 8.280 nan 0.000 0.498 305 M N -0.007 119.728 119.600 0.226 0.000 2.106 305 M HA -0.281 4.209 4.480 0.016 0.000 0.259 305 M C 2.329 178.665 176.300 0.061 0.000 1.068 305 M CA 2.244 57.622 55.300 0.129 0.000 1.100 305 M CB -0.535 32.139 32.600 0.122 0.000 1.351 305 M HN 0.434 nan 8.290 nan 0.000 0.404 306 E N 0.005 120.217 120.200 0.020 0.000 2.077 306 E HA -0.231 4.129 4.350 0.016 0.000 0.193 306 E C 2.006 178.506 176.600 -0.167 0.000 0.989 306 E CA 1.092 57.462 56.400 -0.050 0.000 0.800 306 E CB 0.143 29.821 29.700 -0.037 0.000 0.746 306 E HN 0.459 nan 8.360 nan 0.000 0.452 307 Q N -0.409 119.256 119.800 -0.225 0.000 2.119 307 Q HA -0.117 4.232 4.340 0.016 0.000 0.201 307 Q C 1.914 177.732 176.000 -0.303 0.000 0.972 307 Q CA 0.843 56.376 55.803 -0.451 0.000 0.847 307 Q CB -0.361 27.922 28.738 -0.759 0.000 0.903 307 Q HN 0.326 nan 8.270 nan 0.000 0.433 308 F N 1.120 120.981 119.950 -0.148 0.000 2.325 308 F HA -0.113 4.421 4.527 0.012 0.000 0.299 308 F C 2.181 177.951 175.800 -0.051 0.000 1.090 308 F CA 1.083 59.072 58.000 -0.018 0.000 1.392 308 F CB 0.009 38.946 39.000 -0.105 0.000 1.053 308 F HN 0.019 nan 8.300 nan 0.000 0.521 309 T N -0.210 114.400 114.554 0.094 0.000 2.737 309 T HA -0.160 4.199 4.350 0.016 0.000 0.265 309 T C 1.987 176.663 174.700 -0.040 0.000 1.038 309 T CA 1.378 63.502 62.100 0.040 0.000 1.144 309 T CB -0.118 68.748 68.868 -0.004 0.000 0.866 309 T HN 0.177 nan 8.240 nan 0.000 0.434 310 K N 1.555 121.806 120.400 -0.249 0.000 2.032 310 K HA 0.007 4.337 4.320 0.016 0.000 0.209 310 K C 2.658 179.103 176.600 -0.258 0.000 1.048 310 K CA 1.287 57.316 56.287 -0.429 0.000 0.927 310 K CB -0.370 31.538 32.500 -0.988 0.000 0.712 310 K HN 0.265 nan 8.250 nan 0.000 0.441 311 A N 1.866 124.517 122.820 -0.283 0.000 2.024 311 A HA -0.197 4.133 4.320 0.016 0.000 0.220 311 A C 1.852 179.640 177.584 0.340 0.000 1.164 311 A CA 1.468 53.617 52.037 0.187 0.000 0.643 311 A CB -0.538 18.503 19.000 0.069 0.000 0.806 311 A HN 0.323 nan 8.150 nan 0.000 0.451 312 N N -1.532 117.328 118.700 0.266 0.000 2.494 312 N HA -0.069 4.681 4.740 0.016 0.000 0.182 312 N C 1.321 177.000 175.510 0.281 0.000 1.076 312 N CA 0.547 53.783 53.050 0.309 0.000 0.908 312 N CB -0.158 38.492 38.487 0.270 0.000 0.967 312 N HN 0.537 nan 8.380 nan 0.000 0.449 313 F N 0.314 120.316 119.950 0.086 0.000 2.147 313 F HA -0.200 4.337 4.527 0.017 0.000 0.301 313 F C 1.065 176.761 175.800 -0.174 0.000 1.084 313 F CA 1.570 59.494 58.000 -0.126 0.000 1.268 313 F CB -0.303 38.521 39.000 -0.293 0.000 1.009 313 F HN 0.056 nan 8.300 nan 0.000 0.486 314 W N -2.018 119.361 121.300 0.131 0.000 3.256 314 W HA 0.044 4.713 4.660 0.014 0.000 0.269 314 W C 1.302 177.883 176.519 0.104 0.000 1.310 314 W CA -0.172 57.204 57.345 0.052 0.000 1.673 314 W CB -0.690 28.869 29.460 0.164 0.000 1.115 314 W HN 0.054 nan 8.180 nan 0.000 0.686 315 Y N 1.204 121.573 120.300 0.116 0.000 2.466 315 Y HA 0.217 4.773 4.550 0.010 0.000 0.272 315 Y C 0.747 176.652 175.900 0.009 0.000 1.169 315 Y CA -0.010 58.141 58.100 0.085 0.000 1.285 315 Y CB -0.474 38.053 38.460 0.112 0.000 1.078 315 Y HN -0.088 nan 8.280 nan 0.000 0.523 316 Q N 2.096 121.822 119.800 -0.123 0.000 2.281 316 Q HA 0.056 4.406 4.340 0.016 0.000 0.267 316 Q C -1.726 174.193 176.000 -0.136 0.000 1.053 316 Q CA -1.447 54.236 55.803 -0.200 0.000 0.905 316 Q CB 0.831 29.420 28.738 -0.249 0.000 1.195 316 Q HN 0.215 nan 8.270 nan 0.000 0.398 317 P HA -0.053 nan 4.420 nan 0.000 0.237 317 P C -0.026 177.248 177.300 -0.043 0.000 1.178 317 P CA 0.659 63.709 63.100 -0.084 0.000 0.766 317 P CB 0.554 32.188 31.700 -0.110 0.000 0.876 318 S N -0.668 115.005 115.700 -0.045 0.000 2.548 318 S HA 0.307 4.787 4.470 0.016 0.000 0.168 318 S C -1.448 173.148 174.600 -0.007 0.000 1.068 318 S CA -0.653 57.533 58.200 -0.022 0.000 1.129 318 S CB -0.952 62.221 63.200 -0.046 0.000 1.435 318 S HN -0.102 nan 8.310 nan 0.000 0.410 319 F N 5.567 125.438 119.950 -0.132 0.000 2.375 319 F HA 0.448 4.985 4.527 0.016 0.000 0.362 319 F C 1.091 176.925 175.800 0.057 0.000 1.129 319 F CA -0.015 57.916 58.000 -0.114 0.000 1.154 319 F CB -0.071 38.789 39.000 -0.233 0.000 1.205 319 F HN 0.757 nan 8.300 nan 0.000 0.513 320 H N 3.989 122.758 119.070 -0.501 0.000 2.741 320 H HA -0.210 4.355 4.556 0.015 0.000 0.305 320 H C 1.448 176.688 175.328 -0.145 0.000 1.169 320 H CA 0.925 56.767 56.048 -0.344 0.000 1.144 320 H CB -1.296 28.227 29.762 -0.399 0.000 1.397 320 H HN 1.153 nan 8.280 nan 0.000 0.409 321 G N -1.316 107.464 108.800 -0.033 0.000 2.176 321 G HA2 -0.311 3.659 3.960 0.016 0.000 0.253 321 G HA3 -0.311 3.659 3.960 0.016 0.000 0.253 321 G C 0.242 175.158 174.900 0.027 0.000 0.979 321 G CA 0.226 45.322 45.100 -0.006 0.000 0.641 321 G HN 0.447 nan 8.290 nan 0.000 0.530 322 V N 1.250 121.202 119.914 0.064 0.000 2.435 322 V HA 0.531 4.660 4.120 0.016 0.000 0.290 322 V C -0.147 175.993 176.094 0.078 0.000 1.030 322 V CA -0.929 61.422 62.300 0.086 0.000 0.881 322 V CB 1.881 33.783 31.823 0.132 0.000 0.983 322 V HN 0.276 nan 8.190 nan 0.000 0.445 323 D N 3.884 124.321 120.400 0.062 0.000 2.336 323 D HA 0.250 4.900 4.640 0.016 0.000 0.249 323 D C 0.674 177.027 176.300 0.088 0.000 1.213 323 D CA 0.075 54.106 54.000 0.053 0.000 0.870 323 D CB 1.287 42.114 40.800 0.046 0.000 1.076 323 D HN 0.467 nan 8.370 nan 0.000 0.483 324 L N 2.713 123.982 121.223 0.077 0.000 2.554 324 L HA -0.028 4.321 4.340 0.016 0.000 0.225 324 L C 2.318 179.336 176.870 0.247 0.000 1.104 324 L CA 0.117 55.060 54.840 0.172 0.000 0.866 324 L CB -0.184 41.887 42.059 0.020 0.000 1.047 324 L HN 0.347 nan 8.230 nan 0.000 0.468 325 S N 0.783 116.586 115.700 0.172 0.000 2.440 325 S HA -0.164 4.315 4.470 0.016 0.000 0.238 325 S C 2.065 176.793 174.600 0.213 0.000 1.010 325 S CA 0.903 59.242 58.200 0.232 0.000 0.972 325 S CB -0.218 63.094 63.200 0.187 0.000 0.774 325 S HN 0.358 nan 8.310 nan 0.000 0.501 326 A N 1.221 124.137 122.820 0.160 0.000 2.067 326 A HA 0.306 4.636 4.320 0.016 0.000 0.219 326 A C 2.022 179.663 177.584 0.094 0.000 1.158 326 A CA 0.852 52.958 52.037 0.114 0.000 0.661 326 A CB -0.495 18.558 19.000 0.090 0.000 0.801 326 A HN 0.593 nan 8.150 nan 0.000 0.452 327 L N -1.063 120.239 121.223 0.130 0.000 2.667 327 L HA 0.116 4.466 4.340 0.016 0.000 0.232 327 L C 2.193 179.070 176.870 0.011 0.000 1.138 327 L CA -0.025 54.828 54.840 0.022 0.000 0.921 327 L CB -0.037 41.993 42.059 -0.049 0.000 1.180 327 L HN 0.350 nan 8.230 nan 0.000 0.487 328 R N 1.100 121.688 120.500 0.146 0.000 2.081 328 R HA -0.083 4.266 4.340 0.016 0.000 0.235 328 R C 2.055 178.379 176.300 0.040 0.000 1.131 328 R CA 1.937 58.141 56.100 0.174 0.000 0.960 328 R CB -0.940 29.499 30.300 0.232 0.000 0.856 328 R HN 0.197 nan 8.270 nan 0.000 0.436 329 G N -0.297 108.504 108.800 0.002 0.000 2.418 329 G HA2 -0.222 3.747 3.960 0.016 0.000 0.217 329 G HA3 -0.222 3.747 3.960 0.016 0.000 0.217 329 G C 1.589 176.447 174.900 -0.069 0.000 1.158 329 G CA 0.840 45.918 45.100 -0.036 0.000 0.771 329 G HN 0.512 nan 8.290 nan 0.000 0.545 330 A N 0.989 123.751 122.820 -0.098 0.000 1.972 330 A HA 0.310 4.640 4.320 0.016 0.000 0.219 330 A C 2.763 180.213 177.584 -0.224 0.000 1.169 330 A CA 2.137 54.081 52.037 -0.156 0.000 0.635 330 A CB -0.607 18.280 19.000 -0.188 0.000 0.810 330 A HN 0.705 nan 8.150 nan 0.000 0.446 331 A N -0.166 122.500 122.820 -0.256 0.000 1.872 331 A HA 0.039 4.369 4.320 0.016 0.000 0.214 331 A C 2.390 179.957 177.584 -0.029 0.000 1.187 331 A CA 1.996 53.865 52.037 -0.280 0.000 0.614 331 A CB -1.229 17.610 19.000 -0.269 0.000 0.826 331 A HN 1.183 nan 8.150 nan 0.000 0.442 332 V N -1.064 118.863 119.914 0.021 0.000 2.358 332 V HA -0.224 3.906 4.120 0.016 0.000 0.246 332 V C 1.866 178.032 176.094 0.119 0.000 1.047 332 V CA 2.714 65.049 62.300 0.058 0.000 1.035 332 V CB -0.852 30.813 31.823 -0.263 0.000 0.658 332 V HN 0.533 nan 8.190 nan 0.000 0.452 333 D N 0.051 120.450 120.400 -0.001 0.000 2.133 333 D HA -0.273 4.376 4.640 0.016 0.000 0.195 333 D C 2.164 178.480 176.300 0.027 0.000 0.997 333 D CA 2.161 56.171 54.000 0.016 0.000 0.840 333 D CB -0.021 40.759 40.800 -0.034 0.000 0.947 333 D HN 0.798 nan 8.370 nan 0.000 0.452 334 E N -0.829 119.324 120.200 -0.078 0.000 2.072 334 E HA -0.194 4.165 4.350 0.016 0.000 0.191 334 E C 2.072 178.566 176.600 -0.178 0.000 0.985 334 E CA 0.741 57.035 56.400 -0.177 0.000 0.801 334 E CB -0.049 29.445 29.700 -0.344 0.000 0.750 334 E HN 0.324 nan 8.360 nan 0.000 0.452 335 Y N -0.596 119.672 120.300 -0.055 0.000 2.224 335 Y HA -0.147 4.411 4.550 0.014 0.000 0.289 335 Y C 1.874 177.642 175.900 -0.220 0.000 1.146 335 Y CA 1.142 59.151 58.100 -0.152 0.000 1.182 335 Y CB -0.294 38.047 38.460 -0.198 0.000 0.983 335 Y HN 0.105 nan 8.280 nan 0.000 0.524 336 F N -0.660 119.320 119.950 0.049 0.000 2.748 336 F HA 0.002 4.541 4.527 0.019 0.000 0.299 336 F C 1.900 177.735 175.800 0.057 0.000 1.154 336 F CA 0.690 58.719 58.000 0.048 0.000 1.446 336 F CB -0.183 38.834 39.000 0.028 0.000 1.112 336 F HN -0.098 nan 8.300 nan 0.000 0.584 337 R N -0.112 120.466 120.500 0.131 0.000 2.246 337 R HA 0.037 4.387 4.340 0.016 0.000 0.199 337 R C 0.349 176.676 176.300 0.045 0.000 0.984 337 R CA 0.175 56.324 56.100 0.083 0.000 1.015 337 R CB -0.121 30.203 30.300 0.039 0.000 0.930 337 R HN 0.320 nan 8.270 nan 0.000 0.475 338 Q N 2.047 121.856 119.800 0.015 0.000 2.296 338 Q HA 0.160 4.510 4.340 0.016 0.000 0.263 338 Q C -2.348 173.663 176.000 0.018 0.000 1.026 338 Q CA -1.992 53.812 55.803 0.003 0.000 0.912 338 Q CB 0.698 29.437 28.738 0.003 0.000 1.198 338 Q HN -0.059 nan 8.270 nan 0.000 0.407 339 P HA 0.022 nan 4.420 nan 0.000 0.276 339 P C -0.758 176.522 177.300 -0.034 0.000 1.230 339 P CA -0.221 62.886 63.100 0.012 0.000 0.776 339 P CB 0.688 32.383 31.700 -0.008 0.000 0.888 340 V N 4.795 124.717 119.914 0.012 0.000 2.389 340 V HA 0.088 4.218 4.120 0.016 0.000 0.264 340 V C 0.404 176.434 176.094 -0.107 0.000 1.049 340 V CA -0.422 61.857 62.300 -0.035 0.000 0.932 340 V CB 1.038 32.895 31.823 0.056 0.000 1.011 340 V HN 0.253 nan 8.190 nan 0.000 0.475 341 V N 6.696 126.454 119.914 -0.260 0.000 2.368 341 V HA 0.537 4.667 4.120 0.016 0.000 0.266 341 V C -0.107 175.949 176.094 -0.063 0.000 1.045 341 V CA -0.081 62.115 62.300 -0.173 0.000 0.899 341 V CB 0.820 32.438 31.823 -0.343 0.000 1.006 341 V HN 1.127 nan 8.190 nan 0.000 0.470 342 D N 2.168 122.579 120.400 0.018 0.000 2.807 342 D HA 0.146 4.795 4.640 0.016 0.000 0.279 342 D C -0.723 175.644 176.300 0.111 0.000 1.247 342 D CA -0.487 53.519 54.000 0.010 0.000 0.749 342 D CB 1.858 42.651 40.800 -0.012 0.000 1.264 342 D HN 0.332 nan 8.370 nan 0.000 0.421 343 T N -0.634 113.967 114.554 0.078 0.000 2.927 343 T HA 0.780 5.139 4.350 0.016 0.000 0.281 343 T C -0.931 173.738 174.700 -0.052 0.000 0.998 343 T CA -0.480 61.560 62.100 -0.100 0.000 1.019 343 T CB 0.230 69.041 68.868 -0.095 0.000 1.061 343 T HN 0.368 nan 8.240 nan 0.000 0.518 344 F N -0.052 119.857 119.950 -0.068 0.000 2.686 344 F HA 0.549 5.086 4.527 0.017 0.000 0.311 344 F C -0.644 175.101 175.800 -0.091 0.000 1.128 344 F CA -1.585 56.360 58.000 -0.091 0.000 0.946 344 F CB 0.421 39.333 39.000 -0.146 0.000 1.336 344 F HN 0.324 nan 8.300 nan 0.000 0.457 345 D N 2.121 122.624 120.400 0.172 0.000 2.458 345 D HA -0.004 4.646 4.640 0.016 0.000 0.243 345 D C 1.186 177.601 176.300 0.191 0.000 1.146 345 D CA 0.168 54.224 54.000 0.093 0.000 0.877 345 D CB 1.103 41.941 40.800 0.063 0.000 1.176 345 D HN 0.770 nan 8.370 nan 0.000 0.461 346 I N 4.437 125.050 120.570 0.071 0.000 2.614 346 I HA -0.169 4.011 4.170 0.016 0.000 0.258 346 I C 1.608 177.772 176.117 0.078 0.000 1.189 346 I CA 0.806 62.157 61.300 0.085 0.000 1.462 346 I CB -0.071 37.908 38.000 -0.034 0.000 1.092 346 I HN 0.338 nan 8.210 nan 0.000 0.442 347 R N 1.323 121.846 120.500 0.039 0.000 2.293 347 R HA -0.102 4.248 4.340 0.016 0.000 0.219 347 R C 2.088 178.376 176.300 -0.021 0.000 1.091 347 R CA 1.143 57.239 56.100 -0.007 0.000 1.004 347 R CB -0.631 29.655 30.300 -0.024 0.000 0.865 347 R HN 0.672 nan 8.270 nan 0.000 0.469 348 I N -1.990 118.596 120.570 0.027 0.000 3.428 348 I HA 0.058 4.238 4.170 0.016 0.000 0.286 348 I C 0.203 176.339 176.117 0.032 0.000 1.287 348 I CA 0.202 61.513 61.300 0.018 0.000 1.396 348 I CB 0.014 38.014 38.000 -0.000 0.000 1.062 348 I HN -0.177 nan 8.210 nan 0.000 0.471 349 L N 1.673 122.921 121.223 0.042 0.000 2.349 349 L HA 0.260 4.610 4.340 0.016 0.000 0.275 349 L C 1.089 177.988 176.870 0.047 0.000 1.115 349 L CA -0.236 54.639 54.840 0.058 0.000 0.820 349 L CB 1.322 43.453 42.059 0.120 0.000 1.135 349 L HN 0.255 nan 8.230 nan 0.000 0.445 350 M N 2.290 121.897 119.600 0.011 0.000 2.382 350 M HA 0.331 4.821 4.480 0.016 0.000 0.247 350 M C 0.254 176.593 176.300 0.065 0.000 1.104 350 M CA 0.279 55.607 55.300 0.047 0.000 1.030 350 M CB 0.339 32.911 32.600 -0.047 0.000 1.424 350 M HN 0.711 nan 8.290 nan 0.000 0.486 351 A N 0.426 123.257 122.820 0.018 0.000 2.601 351 A HA 0.481 4.811 4.320 0.016 0.000 0.291 351 A C -0.852 176.796 177.584 0.108 0.000 1.075 351 A CA -0.808 51.267 52.037 0.064 0.000 0.671 351 A CB 1.342 20.376 19.000 0.057 0.000 1.277 351 A HN 0.138 nan 8.150 nan 0.000 0.417 352 K N 1.087 121.595 120.400 0.180 0.000 2.489 352 K HA 0.262 4.592 4.320 0.016 0.000 0.278 352 K C 0.856 177.637 176.600 0.302 0.000 1.000 352 K CA 0.631 57.047 56.287 0.215 0.000 1.012 352 K CB 0.274 32.886 32.500 0.187 0.000 0.903 352 K HN 0.965 nan 8.250 nan 0.000 0.485 353 S N 1.876 117.757 115.700 0.302 0.000 2.566 353 S HA 0.083 4.563 4.470 0.016 0.000 0.280 353 S C 0.075 174.861 174.600 0.311 0.000 1.343 353 S CA -0.929 57.460 58.200 0.316 0.000 1.036 353 S CB 1.013 64.381 63.200 0.280 0.000 0.866 353 S HN 0.300 nan 8.310 nan 0.000 0.526 354 V N 2.552 122.625 119.914 0.266 0.000 2.630 354 V HA 0.531 4.661 4.120 0.016 0.000 0.305 354 V C 0.195 176.241 176.094 -0.080 0.000 1.046 354 V CA -0.801 61.531 62.300 0.052 0.000 0.934 354 V CB 1.801 33.538 31.823 -0.144 0.000 1.003 354 V HN 0.953 nan 8.190 nan 0.000 0.451 355 K N 3.171 123.492 120.400 -0.132 0.000 2.244 355 K HA 0.434 4.764 4.320 0.016 0.000 0.260 355 K C -2.006 174.554 176.600 -0.066 0.000 0.951 355 K CA -0.600 55.505 56.287 -0.304 0.000 0.826 355 K CB 1.612 33.921 32.500 -0.318 0.000 1.108 355 K HN 0.690 nan 8.250 nan 0.000 0.433 356 Y N 2.212 122.417 120.300 -0.159 0.000 2.326 356 Y HA 0.277 4.837 4.550 0.017 0.000 0.331 356 Y C -1.018 174.862 175.900 -0.033 0.000 0.962 356 Y CA -0.378 57.695 58.100 -0.045 0.000 1.167 356 Y CB 1.664 40.146 38.460 0.037 0.000 1.148 356 Y HN 0.441 nan 8.280 nan 0.000 0.463 357 T N 6.361 120.631 114.554 -0.473 0.000 2.744 357 T HA 0.425 4.785 4.350 0.016 0.000 0.291 357 T C -0.791 173.622 174.700 -0.479 0.000 0.957 357 T CA -0.487 61.399 62.100 -0.356 0.000 1.002 357 T CB 0.782 69.506 68.868 -0.240 0.000 0.919 357 T HN 0.397 nan 8.240 nan 0.000 0.468 358 V N 4.727 124.451 119.914 -0.316 0.000 2.347 358 V HA 0.341 4.471 4.120 0.016 0.000 0.280 358 V C 0.297 176.082 176.094 -0.515 0.000 1.021 358 V CA -1.016 61.120 62.300 -0.274 0.000 0.847 358 V CB 1.204 33.021 31.823 -0.011 0.000 0.990 358 V HN 0.744 nan 8.190 nan 0.000 0.444 359 N N 4.236 122.727 118.700 -0.349 0.000 2.437 359 N HA 0.264 5.014 4.740 0.016 0.000 0.243 359 N C 0.468 175.863 175.510 -0.192 0.000 1.041 359 N CA -0.392 52.462 53.050 -0.326 0.000 0.940 359 N CB 0.632 39.012 38.487 -0.179 0.000 1.133 359 N HN 0.405 nan 8.380 nan 0.000 0.506 360 F N 2.332 122.277 119.950 -0.009 0.000 2.234 360 F HA 0.002 4.538 4.527 0.016 0.000 0.299 360 F C 2.002 177.759 175.800 -0.072 0.000 1.087 360 F CA 0.363 58.353 58.000 -0.016 0.000 1.340 360 F CB -0.397 38.621 39.000 0.029 0.000 1.031 360 F HN 0.452 nan 8.300 nan 0.000 0.500 361 L N -0.240 121.040 121.223 0.096 0.000 2.083 361 L HA -0.185 4.165 4.340 0.016 0.000 0.209 361 L C 2.203 179.074 176.870 0.001 0.000 1.083 361 L CA 1.408 56.264 54.840 0.027 0.000 0.752 361 L CB -0.289 41.779 42.059 0.014 0.000 0.899 361 L HN 0.136 nan 8.230 nan 0.000 0.433 362 E N -0.415 119.783 120.200 -0.003 0.000 2.389 362 E HA 0.161 4.520 4.350 0.016 0.000 0.199 362 E C 0.770 177.370 176.600 -0.001 0.000 0.978 362 E CA 0.280 56.671 56.400 -0.014 0.000 0.912 362 E CB 0.213 29.895 29.700 -0.030 0.000 0.907 362 E HN 0.293 nan 8.360 nan 0.000 0.494 363 A N 2.328 125.165 122.820 0.028 0.000 2.425 363 A HA 0.152 4.482 4.320 0.016 0.000 0.249 363 A C 0.511 178.116 177.584 0.035 0.000 1.084 363 A CA -0.140 51.927 52.037 0.050 0.000 0.781 363 A CB 0.540 19.611 19.000 0.119 0.000 1.019 363 A HN -0.111 nan 8.150 nan 0.000 0.490 364 K N 1.401 121.810 120.400 0.015 0.000 2.087 364 K HA 0.137 4.466 4.320 0.016 0.000 0.255 364 K C 0.882 177.475 176.600 -0.011 0.000 0.988 364 K CA -0.252 56.029 56.287 -0.010 0.000 0.915 364 K CB 1.086 33.570 32.500 -0.026 0.000 1.043 364 K HN 0.894 nan 8.250 nan 0.000 0.457 365 E N 1.931 122.116 120.200 -0.025 0.000 2.070 365 E HA -0.178 4.182 4.350 0.016 0.000 0.197 365 E C 1.428 177.905 176.600 -0.205 0.000 1.004 365 E CA 1.791 58.171 56.400 -0.033 0.000 0.805 365 E CB -0.223 29.492 29.700 0.025 0.000 0.744 365 E HN 0.895 nan 8.360 nan 0.000 0.451 366 G N 0.402 109.039 108.800 -0.272 0.000 2.471 366 G HA2 -0.224 3.746 3.960 0.016 0.000 0.219 366 G HA3 -0.224 3.746 3.960 0.016 0.000 0.219 366 G C 0.996 175.722 174.900 -0.290 0.000 1.125 366 G CA 0.748 45.550 45.100 -0.496 0.000 0.775 366 G HN 0.243 nan 8.290 nan 0.000 0.548 367 D N 0.699 121.030 120.400 -0.115 0.000 2.221 367 D HA -0.085 4.564 4.640 0.016 0.000 0.204 367 D C 2.284 178.597 176.300 0.022 0.000 0.982 367 D CA 0.553 54.544 54.000 -0.015 0.000 0.857 367 D CB -0.097 40.721 40.800 0.030 0.000 0.934 367 D HN 0.341 nan 8.370 nan 0.000 0.475 368 L N 0.082 121.315 121.223 0.017 0.000 2.591 368 L HA -0.007 4.343 4.340 0.016 0.000 0.228 368 L C 1.691 178.719 176.870 0.263 0.000 1.133 368 L CA 0.223 55.143 54.840 0.133 0.000 0.880 368 L CB -0.154 42.042 42.059 0.227 0.000 1.033 368 L HN 0.031 nan 8.230 nan 0.000 0.450 369 H N -0.128 119.000 119.070 0.097 0.000 2.462 369 H HA 0.122 4.688 4.556 0.017 0.000 0.292 369 H C 0.846 176.220 175.328 0.077 0.000 1.049 369 H CA 0.615 56.701 56.048 0.064 0.000 1.334 369 H CB 0.133 29.911 29.762 0.027 0.000 1.404 369 H HN 0.110 nan 8.280 nan 0.000 0.544 370 R N 0.665 121.267 120.500 0.171 0.000 2.500 370 R HA 0.349 4.699 4.340 0.016 0.000 0.299 370 R C -1.563 174.744 176.300 0.011 0.000 1.038 370 R CA -0.437 55.715 56.100 0.086 0.000 0.903 370 R CB 0.595 30.936 30.300 0.069 0.000 1.177 370 R HN 0.006 nan 8.270 nan 0.000 0.455 371 I N 3.082 123.604 120.570 -0.079 0.000 2.420 371 I HA 0.278 4.457 4.170 0.016 0.000 0.282 371 I C -0.147 175.841 176.117 -0.215 0.000 1.019 371 I CA -0.510 60.673 61.300 -0.195 0.000 1.130 371 I CB 1.854 39.578 38.000 -0.460 0.000 1.262 371 I HN 0.429 nan 8.210 nan 0.000 0.454 372 E N 7.245 127.351 120.200 -0.158 0.000 2.115 372 E HA 0.477 4.836 4.350 0.016 0.000 0.282 372 E C -0.928 175.522 176.600 -0.249 0.000 0.987 372 E CA -0.547 55.772 56.400 -0.135 0.000 0.797 372 E CB 1.027 30.700 29.700 -0.046 0.000 1.086 372 E HN 0.547 nan 8.360 nan 0.000 0.397 373 I N 7.851 128.283 120.570 -0.230 0.000 2.428 373 I HA 0.280 4.459 4.170 0.016 0.000 0.279 373 I C -2.162 173.969 176.117 0.023 0.000 1.040 373 I CA -2.227 58.941 61.300 -0.219 0.000 1.171 373 I CB 1.085 38.929 38.000 -0.261 0.000 1.312 373 I HN 0.318 nan 8.210 nan 0.000 0.470 374 P HA 0.289 nan 4.420 nan 0.000 0.274 374 P C -0.989 176.302 177.300 -0.015 0.000 1.231 374 P CA 0.052 63.103 63.100 -0.082 0.000 0.790 374 P CB 0.742 32.396 31.700 -0.078 0.000 0.951 375 F N -0.935 118.926 119.950 -0.149 0.000 2.654 375 F HA 0.753 5.289 4.527 0.015 0.000 0.308 375 F C -1.143 174.435 175.800 -0.371 0.000 1.108 375 F CA -1.393 56.413 58.000 -0.323 0.000 0.957 375 F CB 2.066 40.796 39.000 -0.450 0.000 1.309 375 F HN 0.332 nan 8.300 nan 0.000 0.446 376 K N 2.161 122.398 120.400 -0.271 0.000 2.619 376 K HA 0.575 4.905 4.320 0.016 0.000 0.251 376 K C -2.491 173.937 176.600 -0.286 0.000 0.987 376 K CA -0.455 55.689 56.287 -0.238 0.000 0.844 376 K CB 1.223 33.609 32.500 -0.191 0.000 1.237 376 K HN 0.561 nan 8.250 nan 0.000 0.447 377 F N 2.284 122.289 119.950 0.092 0.000 2.399 377 F HA 0.327 4.863 4.527 0.016 0.000 0.334 377 F C 0.685 176.448 175.800 -0.062 0.000 1.097 377 F CA -0.542 57.497 58.000 0.065 0.000 1.076 377 F CB 1.115 40.155 39.000 0.067 0.000 1.162 377 F HN 0.403 nan 8.300 nan 0.000 0.495 378 H N 4.448 123.652 119.070 0.223 0.000 2.597 378 H HA 0.245 4.811 4.556 0.017 0.000 0.303 378 H C -0.162 175.225 175.328 0.098 0.000 1.057 378 H CA -0.763 55.357 56.048 0.120 0.000 1.261 378 H CB 0.945 30.751 29.762 0.073 0.000 1.397 378 H HN 0.299 nan 8.280 nan 0.000 0.461 379 M N 4.075 123.751 119.600 0.127 0.000 2.252 379 M HA -0.035 4.455 4.480 0.016 0.000 0.348 379 M C 1.144 177.452 176.300 0.014 0.000 1.334 379 M CA 0.277 55.609 55.300 0.053 0.000 1.071 379 M CB 0.298 32.892 32.600 -0.009 0.000 1.763 379 M HN 0.604 nan 8.290 nan 0.000 0.452 380 L N 2.157 123.365 121.223 -0.026 0.000 2.609 380 L HA 0.151 4.501 4.340 0.016 0.000 0.230 380 L C -0.106 176.475 176.870 -0.483 0.000 1.087 380 L CA 0.212 54.937 54.840 -0.192 0.000 0.874 380 L CB 0.050 42.010 42.059 -0.165 0.000 1.114 380 L HN 0.697 nan 8.230 nan 0.000 0.488 381 H N -1.597 117.460 119.070 -0.021 0.000 2.717 381 H HA 0.408 4.973 4.556 0.016 0.000 0.366 381 H C -0.419 174.856 175.328 -0.089 0.000 1.132 381 H CA -0.565 55.462 56.048 -0.035 0.000 1.180 381 H CB 1.628 31.377 29.762 -0.023 0.000 1.678 381 H HN -0.179 nan 8.280 nan 0.000 0.537 382 S N 1.023 116.731 115.700 0.013 0.000 2.601 382 S HA 0.680 5.160 4.470 0.016 0.000 0.271 382 S C 0.571 175.070 174.600 -0.168 0.000 1.305 382 S CA 0.178 58.290 58.200 -0.146 0.000 1.022 382 S CB 1.165 64.334 63.200 -0.051 0.000 0.940 382 S HN 0.996 nan 8.310 nan 0.000 0.525 383 G N 0.359 108.878 108.800 -0.469 0.000 2.369 383 G HA2 0.253 4.223 3.960 0.016 0.000 0.293 383 G HA3 0.253 4.223 3.960 0.016 0.000 0.293 383 G C -2.088 172.594 174.900 -0.363 0.000 1.301 383 G CA -1.172 43.780 45.100 -0.247 0.000 0.913 383 G HN 0.537 nan 8.290 nan 0.000 0.540 384 L N 0.245 121.392 121.223 -0.126 0.000 2.331 384 L HA 0.545 4.895 4.340 0.016 0.000 0.278 384 L C 0.686 177.340 176.870 -0.360 0.000 1.106 384 L CA -0.508 54.191 54.840 -0.236 0.000 0.824 384 L CB 1.514 43.391 42.059 -0.304 0.000 1.142 384 L HN 0.377 nan 8.230 nan 0.000 0.443 385 V N 3.565 123.273 119.914 -0.343 0.000 2.364 385 V HA 0.124 4.254 4.120 0.016 0.000 0.272 385 V C 0.524 176.374 176.094 -0.407 0.000 1.036 385 V CA -0.164 61.945 62.300 -0.318 0.000 0.880 385 V CB 0.765 32.502 31.823 -0.144 0.000 0.991 385 V HN 0.749 nan 8.190 nan 0.000 0.460 386 H N 2.801 121.587 119.070 -0.474 0.000 2.547 386 H HA 0.476 5.042 4.556 0.015 0.000 0.272 386 H C 1.064 175.888 175.328 -0.839 0.000 0.971 386 H CA 0.864 56.639 56.048 -0.455 0.000 1.245 386 H CB 0.874 30.497 29.762 -0.230 0.000 1.440 386 H HN 0.820 nan 8.280 nan 0.000 0.540 387 G N -0.820 107.070 108.800 -1.516 0.000 2.364 387 G HA2 0.347 4.317 3.960 0.016 0.000 0.286 387 G HA3 0.347 4.317 3.960 0.016 0.000 0.286 387 G C -1.867 172.297 174.900 -1.226 0.000 1.241 387 G CA -0.934 43.139 45.100 -1.713 0.000 0.887 387 G HN 0.011 nan 8.290 nan 0.000 0.484 388 L N 0.747 121.641 121.223 -0.549 0.000 2.341 388 L HA 0.730 5.079 4.340 0.016 0.000 0.278 388 L C 0.486 177.385 176.870 0.048 0.000 1.005 388 L CA -0.989 53.673 54.840 -0.295 0.000 0.818 388 L CB 1.903 43.713 42.059 -0.415 0.000 1.259 388 L HN 0.794 nan 8.230 nan 0.000 0.418 389 A N 3.081 125.925 122.820 0.041 0.000 2.310 389 A HA 0.799 5.129 4.320 0.016 0.000 0.299 389 A C -1.073 176.467 177.584 -0.073 0.000 1.147 389 A CA -0.150 51.971 52.037 0.139 0.000 0.818 389 A CB 0.321 19.420 19.000 0.165 0.000 1.096 389 A HN 0.493 nan 8.150 nan 0.000 0.495 390 F N 0.705 120.840 119.950 0.309 0.000 2.532 390 F HA 0.689 5.225 4.527 0.015 0.000 0.321 390 F C -0.064 176.021 175.800 0.475 0.000 1.089 390 F CA -0.196 57.937 58.000 0.222 0.000 0.926 390 F CB 1.704 40.824 39.000 0.200 0.000 1.168 390 F HN 0.896 nan 8.300 nan 0.000 0.459 391 W N 2.417 123.964 121.300 0.411 0.000 2.940 391 W HA 0.805 5.474 4.660 0.016 0.000 0.394 391 W C -2.313 174.416 176.519 0.350 0.000 1.155 391 W CA -2.027 55.488 57.345 0.282 0.000 1.165 391 W CB 0.903 30.404 29.460 0.069 0.000 1.492 391 W HN 0.439 nan 8.180 nan 0.000 0.593 392 F N 0.173 120.345 119.950 0.370 0.000 2.608 392 F HA 0.660 5.197 4.527 0.016 0.000 0.309 392 F C -1.245 174.696 175.800 0.235 0.000 1.103 392 F CA -1.258 56.865 58.000 0.204 0.000 0.954 392 F CB 1.528 40.528 39.000 -0.000 0.000 1.267 392 F HN 0.218 nan 8.300 nan 0.000 0.444 393 D N 2.175 122.817 120.400 0.403 0.000 2.228 393 D HA 0.588 5.238 4.640 0.016 0.000 0.247 393 D C -1.082 175.448 176.300 0.384 0.000 0.995 393 D CA -0.474 53.744 54.000 0.364 0.000 0.903 393 D CB 2.870 43.963 40.800 0.488 0.000 1.205 393 D HN 0.521 nan 8.370 nan 0.000 0.459 394 V N 0.537 120.594 119.914 0.237 0.000 2.656 394 V HA 0.695 4.825 4.120 0.016 0.000 0.307 394 V C -0.910 174.969 176.094 -0.359 0.000 1.051 394 V CA -0.564 61.708 62.300 -0.048 0.000 0.893 394 V CB 1.823 33.597 31.823 -0.082 0.000 0.999 394 V HN 0.746 nan 8.190 nan 0.000 0.426 395 A N 5.224 127.610 122.820 -0.723 0.000 2.330 395 A HA 0.865 5.195 4.320 0.016 0.000 0.327 395 A C -1.167 175.827 177.584 -0.983 0.000 1.155 395 A CA -0.390 50.992 52.037 -1.092 0.000 0.803 395 A CB 0.795 18.765 19.000 -1.717 0.000 1.208 395 A HN 0.668 nan 8.150 nan 0.000 0.477 396 F N 2.427 121.948 119.950 -0.715 0.000 2.303 396 F HA 0.367 4.904 4.527 0.017 0.000 0.368 396 F C 0.222 175.614 175.800 -0.680 0.000 1.105 396 F CA -0.328 57.096 58.000 -0.959 0.000 1.153 396 F CB 0.849 39.038 39.000 -1.352 0.000 1.362 396 F HN 0.346 nan 8.300 nan 0.000 0.511 397 I N 3.748 124.165 120.570 -0.255 0.000 2.227 397 I HA 0.223 4.402 4.170 0.016 0.000 0.297 397 I C 1.046 177.305 176.117 0.237 0.000 1.173 397 I CA -0.099 61.175 61.300 -0.043 0.000 1.356 397 I CB -0.406 37.553 38.000 -0.068 0.000 1.485 397 I HN 0.664 nan 8.210 nan 0.000 0.604 398 G N 2.461 111.440 108.800 0.298 0.000 2.547 398 G HA2 0.215 4.184 3.960 0.016 0.000 0.291 398 G HA3 0.215 4.184 3.960 0.016 0.000 0.291 398 G C 0.742 175.743 174.900 0.168 0.000 1.211 398 G CA -0.441 44.910 45.100 0.418 0.000 0.950 398 G HN 0.461 nan 8.290 nan 0.000 0.504 399 S N -0.456 115.302 115.700 0.098 0.000 2.402 399 S HA -0.070 4.410 4.470 0.016 0.000 0.229 399 S C 2.185 176.805 174.600 0.033 0.000 1.021 399 S CA 0.760 58.982 58.200 0.037 0.000 0.974 399 S CB -0.174 63.021 63.200 -0.009 0.000 0.800 399 S HN 0.466 nan 8.310 nan 0.000 0.484 400 I N 0.871 121.465 120.570 0.040 0.000 2.494 400 I HA 0.142 4.322 4.170 0.016 0.000 0.250 400 I C 0.810 176.956 176.117 0.048 0.000 1.112 400 I CA 0.533 61.849 61.300 0.026 0.000 1.438 400 I CB 0.099 38.097 38.000 -0.003 0.000 1.111 400 I HN 0.334 nan 8.210 nan 0.000 0.431 401 M N -1.858 117.783 119.600 0.068 0.000 2.643 401 M HA 0.416 4.906 4.480 0.016 0.000 0.276 401 M C -1.241 175.087 176.300 0.046 0.000 1.200 401 M CA -0.674 54.662 55.300 0.060 0.000 0.863 401 M CB 1.937 34.572 32.600 0.057 0.000 1.711 401 M HN -0.394 nan 8.290 nan 0.000 0.492 402 T N 2.019 116.587 114.554 0.023 0.000 2.767 402 T HA 0.602 4.962 4.350 0.016 0.000 0.288 402 T C -0.675 173.985 174.700 -0.068 0.000 0.963 402 T CA -0.418 61.639 62.100 -0.072 0.000 1.019 402 T CB 1.112 69.936 68.868 -0.073 0.000 0.923 402 T HN 0.456 nan 8.240 nan 0.000 0.468 403 V N 4.156 123.981 119.914 -0.148 0.000 2.448 403 V HA 0.432 4.562 4.120 0.016 0.000 0.295 403 V C -0.894 175.148 176.094 -0.087 0.000 1.025 403 V CA -1.082 61.192 62.300 -0.043 0.000 0.859 403 V CB 1.440 33.215 31.823 -0.080 0.000 0.988 403 V HN 0.860 nan 8.190 nan 0.000 0.431 404 W N 5.045 126.377 121.300 0.053 0.000 2.433 404 W HA 0.649 5.319 4.660 0.016 0.000 0.315 404 W C -0.365 176.188 176.519 0.057 0.000 1.087 404 W CA -0.525 56.847 57.345 0.044 0.000 1.205 404 W CB 1.528 30.996 29.460 0.013 0.000 1.288 404 W HN 0.377 nan 8.180 nan 0.000 0.504 405 L N 4.153 125.545 121.223 0.281 0.000 2.276 405 L HA 0.558 4.908 4.340 0.016 0.000 0.286 405 L C -0.236 176.719 176.870 0.142 0.000 1.024 405 L CA -0.136 54.825 54.840 0.202 0.000 0.826 405 L CB 0.973 43.172 42.059 0.234 0.000 1.211 405 L HN 0.240 nan 8.230 nan 0.000 0.422 406 S N 1.979 117.723 115.700 0.074 0.000 2.472 406 S HA 0.575 5.055 4.470 0.016 0.000 0.303 406 S C 0.647 175.160 174.600 -0.144 0.000 1.099 406 S CA 0.032 58.219 58.200 -0.022 0.000 1.077 406 S CB 1.074 64.260 63.200 -0.024 0.000 1.031 406 S HN 0.791 nan 8.310 nan 0.000 0.487 407 T N 1.634 116.015 114.554 -0.288 0.000 3.214 407 T HA 0.535 4.895 4.350 0.016 0.000 0.264 407 T C 0.583 175.085 174.700 -0.329 0.000 1.012 407 T CA -0.072 61.845 62.100 -0.305 0.000 0.901 407 T CB -0.057 68.498 68.868 -0.522 0.000 1.070 407 T HN 0.724 nan 8.240 nan 0.000 0.561 408 A N 3.356 125.900 122.820 -0.459 0.000 2.520 408 A HA 0.416 4.746 4.320 0.016 0.000 0.235 408 A C -0.563 176.527 177.584 -0.823 0.000 1.065 408 A CA -1.145 50.261 52.037 -1.052 0.000 0.764 408 A CB 0.194 18.724 19.000 -0.783 0.000 1.002 408 A HN 0.294 nan 8.150 nan 0.000 0.502 409 P HA -0.086 nan 4.420 nan 0.000 0.234 409 P C 0.973 177.970 177.300 -0.506 0.000 1.167 409 P CA 1.606 64.242 63.100 -0.773 0.000 0.763 409 P CB -0.283 30.834 31.700 -0.971 0.000 0.835 410 T N -4.426 109.852 114.554 -0.460 0.000 3.129 410 T HA 0.130 4.490 4.350 0.016 0.000 0.251 410 T C 0.646 175.208 174.700 -0.230 0.000 1.117 410 T CA 0.045 61.972 62.100 -0.288 0.000 1.034 410 T CB 0.018 68.740 68.868 -0.243 0.000 0.968 410 T HN 0.009 nan 8.240 nan 0.000 0.526 411 E N 1.727 121.772 120.200 -0.258 0.000 2.281 411 E HA 0.471 4.831 4.350 0.016 0.000 0.262 411 E C -2.744 173.759 176.600 -0.161 0.000 0.933 411 E CA -2.518 53.772 56.400 -0.183 0.000 0.809 411 E CB 0.925 30.519 29.700 -0.176 0.000 1.242 411 E HN 0.080 nan 8.360 nan 0.000 0.418 412 P HA 0.012 nan 4.420 nan 0.000 0.265 412 P C -0.093 177.143 177.300 -0.108 0.000 1.187 412 P CA 0.156 63.203 63.100 -0.087 0.000 0.766 412 P CB 0.409 32.087 31.700 -0.037 0.000 0.820 413 L N 2.207 123.354 121.223 -0.126 0.000 2.490 413 L HA 0.136 4.486 4.340 0.016 0.000 0.274 413 L C 1.085 177.854 176.870 -0.169 0.000 1.201 413 L CA 0.571 55.300 54.840 -0.184 0.000 0.869 413 L CB 0.230 42.164 42.059 -0.208 0.000 1.123 413 L HN 0.575 nan 8.230 nan 0.000 0.484 414 T N -1.710 112.730 114.554 -0.191 0.000 2.926 414 T HA 0.256 4.616 4.350 0.016 0.000 0.289 414 T C 0.938 175.453 174.700 -0.308 0.000 1.054 414 T CA -0.740 61.323 62.100 -0.062 0.000 1.015 414 T CB 1.267 70.300 68.868 0.275 0.000 1.167 414 T HN 0.671 nan 8.240 nan 0.000 0.526 415 H N -0.679 118.123 119.070 -0.446 0.000 2.567 415 H HA 0.021 4.587 4.556 0.017 0.000 0.276 415 H C 0.820 176.022 175.328 -0.210 0.000 1.016 415 H CA 0.043 55.801 56.048 -0.483 0.000 1.186 415 H CB -0.319 29.215 29.762 -0.380 0.000 1.351 415 H HN 0.644 nan 8.280 nan 0.000 0.605 416 W N 0.731 121.943 121.300 -0.148 0.000 2.905 416 W HA 0.041 4.711 4.660 0.016 0.000 0.251 416 W C 0.310 177.026 176.519 0.329 0.000 1.305 416 W CA 0.178 57.632 57.345 0.182 0.000 1.465 416 W CB -0.458 29.113 29.460 0.184 0.000 1.122 416 W HN 0.117 nan 8.180 nan 0.000 0.659 417 Y N -0.361 120.063 120.300 0.206 0.000 2.753 417 Y HA -0.432 4.128 4.550 0.017 0.000 0.449 417 Y C 1.202 177.160 175.900 0.098 0.000 1.127 417 Y CA 1.945 60.075 58.100 0.050 0.000 2.530 417 Y CB -1.646 36.786 38.460 -0.047 0.000 1.155 417 Y HN 0.003 nan 8.280 nan 0.000 0.645 418 Q N -0.071 119.912 119.800 0.305 0.000 2.626 418 Q HA 0.709 5.059 4.340 0.016 0.000 0.300 418 Q C -1.470 174.748 176.000 0.363 0.000 0.988 418 Q CA -0.565 55.443 55.803 0.343 0.000 0.761 418 Q CB 2.211 31.116 28.738 0.278 0.000 1.494 418 Q HN 0.999 nan 8.270 nan 0.000 0.439 419 V N -0.642 119.537 119.914 0.442 0.000 2.789 419 V HA 0.820 4.950 4.120 0.016 0.000 0.311 419 V C -1.545 174.788 176.094 0.399 0.000 1.073 419 V CA -0.603 61.896 62.300 0.331 0.000 0.921 419 V CB 2.130 34.090 31.823 0.229 0.000 1.009 419 V HN 0.765 nan 8.190 nan 0.000 0.426 420 R N 4.108 124.757 120.500 0.248 0.000 2.513 420 R HA 0.712 5.062 4.340 0.016 0.000 0.301 420 R C -1.345 175.124 176.300 0.281 0.000 0.968 420 R CA -0.275 55.970 56.100 0.243 0.000 0.872 420 R CB 1.893 32.131 30.300 -0.103 0.000 1.177 420 R HN 0.873 nan 8.270 nan 0.000 0.444 421 C N 4.576 124.107 119.300 0.385 0.000 2.255 421 C HA 0.420 4.890 4.460 0.016 0.000 0.326 421 C C 0.251 175.349 174.990 0.180 0.000 1.258 421 C CA -0.925 58.260 59.018 0.278 0.000 1.676 421 C CB -0.359 27.575 27.740 0.323 0.000 2.314 421 C HN 0.675 nan 8.230 nan 0.000 0.509 422 L N 3.534 124.891 121.223 0.223 0.000 2.371 422 L HA 0.413 4.763 4.340 0.016 0.000 0.272 422 L C -0.160 176.907 176.870 0.328 0.000 1.124 422 L CA -0.175 54.819 54.840 0.257 0.000 0.816 422 L CB 0.392 42.696 42.059 0.408 0.000 1.129 422 L HN 0.483 nan 8.230 nan 0.000 0.448 423 F N 1.389 121.552 119.950 0.354 0.000 2.399 423 F HA 0.138 4.675 4.527 0.016 0.000 0.342 423 F C 1.483 177.495 175.800 0.352 0.000 1.106 423 F CA -0.418 57.745 58.000 0.271 0.000 1.196 423 F CB 0.358 39.419 39.000 0.102 0.000 1.163 423 F HN 0.516 nan 8.300 nan 0.000 0.547 424 Q N 0.592 120.585 119.800 0.321 0.000 2.181 424 Q HA -0.088 4.261 4.340 0.016 0.000 0.205 424 Q C -0.146 175.961 176.000 0.179 0.000 0.980 424 Q CA 1.204 56.952 55.803 -0.091 0.000 0.862 424 Q CB 0.089 28.770 28.738 -0.095 0.000 0.905 424 Q HN 0.582 nan 8.270 nan 0.000 0.429 425 S N 0.440 116.281 115.700 0.235 0.000 2.547 425 S HA 0.436 4.916 4.470 0.016 0.000 0.281 425 S C -2.605 172.029 174.600 0.057 0.000 1.118 425 S CA -1.185 57.117 58.200 0.169 0.000 0.947 425 S CB 2.339 65.588 63.200 0.082 0.000 1.053 425 S HN -0.042 nan 8.310 nan 0.000 0.482 426 P HA 0.317 nan 4.420 nan 0.000 0.272 426 P C -1.128 176.102 177.300 -0.116 0.000 1.223 426 P CA -0.372 62.595 63.100 -0.221 0.000 0.784 426 P CB 0.396 31.768 31.700 -0.546 0.000 0.923 427 L N 2.084 123.251 121.223 -0.094 0.000 2.313 427 L HA 0.449 4.798 4.340 0.016 0.000 0.283 427 L C 0.161 177.005 176.870 -0.043 0.000 1.013 427 L CA -0.879 53.924 54.840 -0.062 0.000 0.816 427 L CB 0.752 42.761 42.059 -0.082 0.000 1.236 427 L HN 0.290 nan 8.230 nan 0.000 0.419 428 F N 3.207 123.098 119.950 -0.098 0.000 2.399 428 F HA 0.643 5.179 4.527 0.016 0.000 0.342 428 F C 0.207 175.979 175.800 -0.048 0.000 1.106 428 F CA -0.165 57.790 58.000 -0.076 0.000 1.196 428 F CB 1.049 40.013 39.000 -0.060 0.000 1.163 428 F HN 0.494 nan 8.300 nan 0.000 0.547 429 A N 5.687 127.988 122.820 -0.864 0.000 2.517 429 A HA 0.481 4.811 4.320 0.016 0.000 0.297 429 A C -1.323 175.886 177.584 -0.626 0.000 1.050 429 A CA -1.033 50.719 52.037 -0.474 0.000 0.694 429 A CB 1.333 20.189 19.000 -0.241 0.000 1.277 429 A HN 0.583 nan 8.150 nan 0.000 0.400 430 K N 1.149 121.406 120.400 -0.240 0.000 2.144 430 K HA 0.574 4.904 4.320 0.016 0.000 0.270 430 K C 0.492 177.042 176.600 -0.083 0.000 1.005 430 K CA -0.092 56.129 56.287 -0.110 0.000 0.932 430 K CB 1.666 34.192 32.500 0.044 0.000 1.021 430 K HN 0.965 nan 8.250 nan 0.000 0.462 431 A N 0.968 123.754 122.820 -0.058 0.000 2.545 431 A HA 0.355 4.685 4.320 0.016 0.000 0.253 431 A C 1.184 178.759 177.584 -0.015 0.000 1.074 431 A CA 1.199 53.208 52.037 -0.046 0.000 0.760 431 A CB -0.678 18.286 19.000 -0.060 0.000 1.005 431 A HN 0.911 nan 8.150 nan 0.000 0.506 432 G N 2.350 111.153 108.800 0.005 0.000 2.284 432 G HA2 -0.176 3.794 3.960 0.016 0.000 0.216 432 G HA3 -0.176 3.794 3.960 0.016 0.000 0.216 432 G C 0.060 174.987 174.900 0.044 0.000 1.009 432 G CA 0.200 45.322 45.100 0.036 0.000 0.625 432 G HN 0.764 nan 8.290 nan 0.000 0.501 433 D N 1.791 122.200 120.400 0.015 0.000 2.368 433 D HA 0.506 5.156 4.640 0.016 0.000 0.240 433 D C 0.948 177.241 176.300 -0.012 0.000 1.169 433 D CA 1.241 55.242 54.000 0.002 0.000 0.906 433 D CB 0.999 41.793 40.800 -0.011 0.000 1.187 433 D HN 0.472 nan 8.370 nan 0.000 0.435 434 T N -0.980 113.547 114.554 -0.045 0.000 2.823 434 T HA 0.544 4.904 4.350 0.016 0.000 0.279 434 T C -0.301 174.385 174.700 -0.022 0.000 0.998 434 T CA -0.969 61.070 62.100 -0.102 0.000 0.994 434 T CB 1.175 69.916 68.868 -0.211 0.000 0.960 434 T HN 0.159 nan 8.240 nan 0.000 0.448 435 L N 3.484 124.746 121.223 0.065 0.000 2.318 435 L HA 0.625 4.974 4.340 0.016 0.000 0.277 435 L C -0.072 176.939 176.870 0.235 0.000 1.008 435 L CA -0.032 54.913 54.840 0.176 0.000 0.846 435 L CB 0.994 43.220 42.059 0.277 0.000 1.220 435 L HN 1.005 nan 8.230 nan 0.000 0.423 436 S N 2.595 118.324 115.700 0.049 0.000 2.689 436 S HA 1.069 5.549 4.470 0.016 0.000 0.306 436 S C -0.060 174.258 174.600 -0.469 0.000 1.104 436 S CA -0.133 57.953 58.200 -0.190 0.000 0.973 436 S CB 2.019 65.087 63.200 -0.220 0.000 1.121 436 S HN 1.107 nan 8.310 nan 0.000 0.523 437 G N 0.025 108.160 108.800 -1.108 0.000 2.404 437 G HA2 0.484 4.454 3.960 0.016 0.000 0.253 437 G HA3 0.484 4.454 3.960 0.016 0.000 0.253 437 G C -0.925 173.289 174.900 -1.143 0.000 1.253 437 G CA -0.014 44.490 45.100 -0.994 0.000 0.917 437 G HN 1.699 nan 8.290 nan 0.000 0.480 438 T N -2.985 111.250 114.554 -0.532 0.000 2.933 438 T HA 0.562 4.922 4.350 0.016 0.000 0.305 438 T C -0.844 174.023 174.700 0.278 0.000 1.092 438 T CA -0.180 61.843 62.100 -0.130 0.000 1.008 438 T CB 1.371 70.186 68.868 -0.088 0.000 1.102 438 T HN 1.796 nan 8.240 nan 0.000 0.469 439 C N 5.694 125.205 119.300 0.351 0.000 2.303 439 C HA 0.792 5.262 4.460 0.016 0.000 0.326 439 C C -0.360 174.686 174.990 0.094 0.000 1.285 439 C CA -0.796 58.398 59.018 0.295 0.000 1.675 439 C CB -0.494 27.489 27.740 0.406 0.000 2.289 439 C HN 0.995 nan 8.230 nan 0.000 0.512 440 L N 7.542 128.803 121.223 0.063 0.000 2.372 440 L HA 0.634 4.984 4.340 0.016 0.000 0.274 440 L C -1.557 175.304 176.870 -0.014 0.000 0.988 440 L CA -0.324 54.515 54.840 -0.002 0.000 0.833 440 L CB 1.360 43.429 42.059 0.017 0.000 1.236 440 L HN 0.708 nan 8.230 nan 0.000 0.410 441 L N 6.179 127.353 121.223 -0.082 0.000 2.282 441 L HA 0.521 4.871 4.340 0.016 0.000 0.288 441 L C -0.137 176.793 176.870 0.101 0.000 1.033 441 L CA -0.161 54.648 54.840 -0.051 0.000 0.807 441 L CB 1.578 43.414 42.059 -0.371 0.000 1.209 441 L HN 0.390 nan 8.230 nan 0.000 0.423 442 I N 2.810 123.497 120.570 0.195 0.000 2.406 442 I HA 0.471 4.650 4.170 0.016 0.000 0.290 442 I C 0.395 176.574 176.117 0.102 0.000 0.999 442 I CA -0.765 60.622 61.300 0.145 0.000 1.124 442 I CB 1.753 39.789 38.000 0.059 0.000 1.289 442 I HN 0.657 nan 8.210 nan 0.000 0.441 443 A N 6.426 129.216 122.820 -0.051 0.000 2.454 443 A HA 0.405 4.735 4.320 0.016 0.000 0.260 443 A C 0.265 177.689 177.584 -0.267 0.000 1.106 443 A CA -0.224 51.568 52.037 -0.409 0.000 0.780 443 A CB -0.365 18.401 19.000 -0.390 0.000 1.044 443 A HN 0.847 nan 8.150 nan 0.000 0.498 444 N N 1.995 120.536 118.700 -0.265 0.000 2.592 444 N HA 0.395 5.145 4.740 0.016 0.000 0.292 444 N C 0.468 175.886 175.510 -0.153 0.000 1.260 444 N CA -0.926 52.029 53.050 -0.159 0.000 0.910 444 N CB 0.530 38.962 38.487 -0.091 0.000 1.257 444 N HN 0.302 nan 8.380 nan 0.000 0.569 445 K N 0.071 120.409 120.400 -0.102 0.000 2.209 445 K HA -0.057 4.273 4.320 0.016 0.000 0.204 445 K C 0.400 176.961 176.600 -0.065 0.000 1.048 445 K CA 1.012 57.250 56.287 -0.082 0.000 0.940 445 K CB -0.256 32.209 32.500 -0.057 0.000 0.729 445 K HN 0.535 nan 8.250 nan 0.000 0.451 446 R N 1.471 121.938 120.500 -0.055 0.000 3.081 446 R HA 0.070 4.420 4.340 0.016 0.000 0.280 446 R C -0.388 175.898 176.300 -0.024 0.000 1.372 446 R CA -0.087 55.996 56.100 -0.027 0.000 1.242 446 R CB -0.242 30.053 30.300 -0.007 0.000 1.316 446 R HN 0.154 nan 8.270 nan 0.000 0.585 447 Q N -0.784 118.985 119.800 -0.053 0.000 2.434 447 Q HA -0.261 4.089 4.340 0.016 0.000 0.299 447 Q C -0.312 175.668 176.000 -0.033 0.000 1.286 447 Q CA 1.107 56.883 55.803 -0.044 0.000 0.872 447 Q CB -1.256 27.484 28.738 0.003 0.000 1.193 447 Q HN 0.362 nan 8.270 nan 0.000 0.466 448 S N -2.067 113.570 115.700 -0.105 0.000 2.843 448 S HA 0.783 5.263 4.470 0.016 0.000 0.301 448 S C -1.931 172.525 174.600 -0.240 0.000 1.206 448 S CA -0.769 57.407 58.200 -0.040 0.000 0.875 448 S CB 1.015 64.258 63.200 0.072 0.000 1.248 448 S HN 0.238 nan 8.310 nan 0.000 0.555 449 Y N 1.190 121.514 120.300 0.039 0.000 2.425 449 Y HA 0.388 4.947 4.550 0.016 0.000 0.344 449 Y C -0.617 175.286 175.900 0.005 0.000 0.969 449 Y CA -0.740 57.366 58.100 0.011 0.000 1.052 449 Y CB 1.273 39.733 38.460 -0.001 0.000 1.215 449 Y HN 0.571 nan 8.280 nan 0.000 0.451 450 D N 3.419 123.902 120.400 0.138 0.000 2.383 450 D HA 0.364 5.014 4.640 0.016 0.000 0.252 450 D C -0.825 175.541 176.300 0.109 0.000 1.166 450 D CA 0.396 54.453 54.000 0.096 0.000 0.879 450 D CB 0.690 41.524 40.800 0.057 0.000 1.164 450 D HN 0.293 nan 8.370 nan 0.000 0.462 451 I N 1.760 122.378 120.570 0.080 0.000 2.389 451 I HA 0.256 4.436 4.170 0.016 0.000 0.288 451 I C -0.233 175.933 176.117 0.082 0.000 0.999 451 I CA -0.512 60.821 61.300 0.055 0.000 1.129 451 I CB 1.683 39.688 38.000 0.008 0.000 1.288 451 I HN 0.192 nan 8.210 nan 0.000 0.444 452 S N 6.843 122.596 115.700 0.088 0.000 2.478 452 S HA 0.650 5.130 4.470 0.016 0.000 0.312 452 S C -0.397 174.300 174.600 0.162 0.000 1.094 452 S CA -0.454 57.812 58.200 0.111 0.000 1.081 452 S CB 1.030 64.277 63.200 0.078 0.000 1.007 452 S HN 0.354 nan 8.310 nan 0.000 0.475 453 I N 3.569 124.270 120.570 0.218 0.000 2.410 453 I HA 0.426 4.606 4.170 0.016 0.000 0.286 453 I C -0.945 175.327 176.117 0.259 0.000 1.009 453 I CA -0.749 60.743 61.300 0.320 0.000 1.111 453 I CB 1.742 40.012 38.000 0.450 0.000 1.262 453 I HN 0.237 nan 8.210 nan 0.000 0.443 454 V N 5.413 125.456 119.914 0.216 0.000 2.448 454 V HA 0.804 4.934 4.120 0.016 0.000 0.295 454 V C 0.009 176.174 176.094 0.119 0.000 1.025 454 V CA -0.485 61.867 62.300 0.088 0.000 0.859 454 V CB 1.551 33.380 31.823 0.011 0.000 0.988 454 V HN 0.808 nan 8.190 nan 0.000 0.431 455 A N 4.377 127.204 122.820 0.012 0.000 2.393 455 A HA 0.846 5.176 4.320 0.016 0.000 0.306 455 A C -0.897 176.643 177.584 -0.074 0.000 1.050 455 A CA -0.603 51.476 52.037 0.070 0.000 0.724 455 A CB 1.923 20.992 19.000 0.114 0.000 1.248 455 A HN 0.772 nan 8.150 nan 0.000 0.424 456 Q N 1.538 121.322 119.800 -0.028 0.000 2.347 456 Q HA 0.604 4.954 4.340 0.016 0.000 0.271 456 Q C -1.601 174.389 176.000 -0.017 0.000 1.064 456 Q CA -0.655 55.116 55.803 -0.053 0.000 0.800 456 Q CB 2.270 30.965 28.738 -0.072 0.000 1.304 456 Q HN 0.594 nan 8.270 nan 0.000 0.438 457 V N 4.257 124.157 119.914 -0.023 0.000 2.455 457 V HA 0.051 4.181 4.120 0.016 0.000 0.273 457 V C 0.370 176.451 176.094 -0.022 0.000 1.045 457 V CA -0.038 62.255 62.300 -0.012 0.000 0.976 457 V CB 1.129 32.949 31.823 -0.005 0.000 0.993 457 V HN 0.899 nan 8.190 nan 0.000 0.475 458 D N 2.972 123.355 120.400 -0.028 0.000 2.234 458 D HA -0.095 4.555 4.640 0.016 0.000 0.205 458 D C 1.757 178.043 176.300 -0.023 0.000 0.962 458 D CA 0.899 54.878 54.000 -0.036 0.000 0.855 458 D CB 0.359 41.129 40.800 -0.050 0.000 0.951 458 D HN 0.616 nan 8.370 nan 0.000 0.500 459 Q N -0.375 119.417 119.800 -0.013 0.000 2.230 459 Q HA 0.015 4.365 4.340 0.016 0.000 0.202 459 Q C 1.780 177.780 176.000 0.001 0.000 0.963 459 Q CA 0.984 56.786 55.803 -0.003 0.000 0.866 459 Q CB 0.079 28.822 28.738 0.008 0.000 0.931 459 Q HN 0.079 nan 8.270 nan 0.000 0.452 460 T N -2.730 111.825 114.554 0.002 0.000 2.964 460 T HA 0.306 4.666 4.350 0.016 0.000 0.249 460 T C 1.032 175.730 174.700 -0.004 0.000 1.000 460 T CA 0.611 62.716 62.100 0.007 0.000 0.992 460 T CB 0.387 69.272 68.868 0.029 0.000 1.087 460 T HN 0.385 nan 8.240 nan 0.000 0.489 461 G N 1.539 110.330 108.800 -0.014 0.000 2.176 461 G HA2 -0.240 3.730 3.960 0.016 0.000 0.253 461 G HA3 -0.240 3.730 3.960 0.016 0.000 0.253 461 G C 0.292 175.175 174.900 -0.028 0.000 0.979 461 G CA 0.333 45.419 45.100 -0.023 0.000 0.641 461 G HN 0.540 nan 8.290 nan 0.000 0.530 462 S N 0.868 116.555 115.700 -0.022 0.000 2.498 462 S HA 0.455 4.935 4.470 0.016 0.000 0.281 462 S C 0.221 174.784 174.600 -0.062 0.000 1.265 462 S CA 0.527 58.709 58.200 -0.031 0.000 1.071 462 S CB 1.308 64.504 63.200 -0.007 0.000 0.894 462 S HN 0.597 nan 8.310 nan 0.000 0.491 463 K N 2.040 122.391 120.400 -0.083 0.000 2.482 463 K HA 0.428 4.758 4.320 0.016 0.000 0.251 463 K C -1.431 175.073 176.600 -0.160 0.000 0.936 463 K CA -0.411 55.805 56.287 -0.118 0.000 0.791 463 K CB 1.598 34.046 32.500 -0.086 0.000 1.213 463 K HN 0.498 nan 8.250 nan 0.000 0.428 464 S N 2.168 117.702 115.700 -0.276 0.000 2.647 464 S HA 0.413 4.893 4.470 0.016 0.000 0.300 464 S C -1.344 173.068 174.600 -0.314 0.000 1.129 464 S CA -0.532 57.471 58.200 -0.328 0.000 1.029 464 S CB 1.020 63.916 63.200 -0.507 0.000 1.007 464 S HN 0.635 nan 8.310 nan 0.000 0.484 465 S N 4.388 120.020 115.700 -0.115 0.000 2.503 465 S HA 0.703 5.183 4.470 0.016 0.000 0.301 465 S C -1.109 173.537 174.600 0.078 0.000 1.087 465 S CA -0.766 57.429 58.200 -0.007 0.000 1.042 465 S CB 1.129 64.329 63.200 -0.001 0.000 1.043 465 S HN 0.742 nan 8.310 nan 0.000 0.489 466 N N 1.822 120.617 118.700 0.159 0.000 2.324 466 N HA 0.379 5.129 4.740 0.016 0.000 0.285 466 N C -1.884 173.729 175.510 0.172 0.000 1.076 466 N CA -0.594 52.576 53.050 0.200 0.000 0.864 466 N CB 1.729 40.419 38.487 0.339 0.000 1.632 466 N HN 0.396 nan 8.380 nan 0.000 0.478 467 L N 1.772 123.075 121.223 0.133 0.000 2.325 467 L HA 0.578 4.928 4.340 0.016 0.000 0.279 467 L C -0.523 176.416 176.870 0.114 0.000 1.054 467 L CA -0.289 54.615 54.840 0.106 0.000 0.804 467 L CB 0.926 43.027 42.059 0.069 0.000 1.200 467 L HN 0.436 nan 8.230 nan 0.000 0.436 468 L N 2.124 123.405 121.223 0.096 0.000 2.434 468 L HA 0.538 4.887 4.340 0.016 0.000 0.260 468 L C -1.263 175.645 176.870 0.064 0.000 0.983 468 L CA -0.422 54.469 54.840 0.084 0.000 0.820 468 L CB 2.294 44.407 42.059 0.089 0.000 1.361 468 L HN 0.399 nan 8.230 nan 0.000 0.410 469 D N 1.463 121.895 120.400 0.053 0.000 2.549 469 D HA 0.297 4.947 4.640 0.016 0.000 0.251 469 D C 0.275 176.612 176.300 0.062 0.000 1.153 469 D CA -0.255 53.779 54.000 0.055 0.000 0.861 469 D CB 1.763 42.584 40.800 0.035 0.000 1.207 469 D HN 0.444 nan 8.370 nan 0.000 0.543 470 L N 3.050 124.331 121.223 0.097 0.000 2.633 470 L HA -0.020 4.330 4.340 0.016 0.000 0.235 470 L C 1.868 178.821 176.870 0.137 0.000 1.163 470 L CA 0.536 55.450 54.840 0.123 0.000 0.859 470 L CB 0.123 42.296 42.059 0.189 0.000 0.973 470 L HN 0.230 nan 8.230 nan 0.000 0.451 471 K N 1.121 121.582 120.400 0.101 0.000 2.186 471 K HA -0.010 4.320 4.320 0.016 0.000 0.202 471 K C 0.389 177.045 176.600 0.093 0.000 1.052 471 K CA 0.669 57.017 56.287 0.101 0.000 0.965 471 K CB -0.069 32.471 32.500 0.066 0.000 0.746 471 K HN 0.560 nan 8.250 nan 0.000 0.457 472 N N 0.437 119.167 118.700 0.050 0.000 2.804 472 N HA 0.273 5.022 4.740 0.016 0.000 0.251 472 N C -2.909 172.573 175.510 -0.048 0.000 1.250 472 N CA -1.476 51.590 53.050 0.027 0.000 0.820 472 N CB 1.639 40.139 38.487 0.021 0.000 1.156 472 N HN -0.231 nan 8.380 nan 0.000 0.512 473 P HA 0.158 nan 4.420 nan 0.000 0.276 473 P C -1.194 175.833 177.300 -0.456 0.000 1.252 473 P CA -0.366 62.519 63.100 -0.358 0.000 0.802 473 P CB 0.504 31.832 31.700 -0.619 0.000 1.035 474 F N 2.226 121.886 119.950 -0.483 0.000 2.371 474 F HA 0.443 4.981 4.527 0.018 0.000 0.363 474 F C -1.006 174.496 175.800 -0.496 0.000 1.122 474 F CA -1.648 56.120 58.000 -0.386 0.000 1.129 474 F CB -0.293 38.594 39.000 -0.188 0.000 1.173 474 F HN 0.048 nan 8.300 nan 0.000 0.489 475 F N 6.725 126.348 119.950 -0.545 0.000 2.464 475 F HA 0.331 4.869 4.527 0.017 0.000 0.353 475 F C 1.509 176.547 175.800 -1.271 0.000 1.191 475 F CA -0.234 57.247 58.000 -0.864 0.000 1.147 475 F CB 0.536 39.025 39.000 -0.852 0.000 1.294 475 F HN 0.555 nan 8.300 nan 0.000 0.583 476 R N 2.030 121.844 120.500 -1.144 0.000 2.275 476 R HA -0.082 4.268 4.340 0.016 0.000 0.199 476 R C 1.166 177.225 176.300 -0.400 0.000 0.989 476 R CA 0.555 56.090 56.100 -0.942 0.000 1.016 476 R CB -0.108 29.812 30.300 -0.633 0.000 0.918 476 R HN 0.776 nan 8.270 nan 0.000 0.473 477 Y N -1.346 118.743 120.300 -0.352 0.000 2.465 477 Y HA 0.247 4.807 4.550 0.017 0.000 0.311 477 Y C 0.720 176.528 175.900 -0.154 0.000 1.204 477 Y CA -0.406 57.541 58.100 -0.255 0.000 1.272 477 Y CB -0.894 37.305 38.460 -0.435 0.000 1.083 477 Y HN -0.211 nan 8.280 nan 0.000 0.508 478 T N 0.000 114.334 114.554 -0.366 0.000 3.816 478 T HA 0.000 4.360 4.350 0.016 0.000 0.228 478 T CA 0.000 61.956 62.100 -0.241 0.000 1.349 478 T CB 0.000 68.781 68.868 -0.144 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658