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 2v7e_1_A 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 FR 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 3.966 3.960 0.010 0.000 0.244 155 G C 0.000 174.800 174.900 -0.167 0.000 0.946 155 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 156 Y N 1.487 121.824 120.300 0.060 0.000 2.313 156 Y HA 0.510 5.065 4.550 0.009 0.000 0.332 156 Y C 1.333 177.264 175.900 0.050 0.000 1.071 156 Y CA -0.755 57.385 58.100 0.067 0.000 1.169 156 Y CB 1.213 39.691 38.460 0.030 0.000 1.192 156 Y HN 0.374 nan 8.280 nan 0.000 0.487 157 L N 3.072 124.399 121.223 0.173 0.000 2.559 157 L HA -0.016 4.330 4.340 0.010 0.000 0.282 157 L C 1.139 178.051 176.870 0.071 0.000 1.232 157 L CA 1.399 56.262 54.840 0.037 0.000 0.885 157 L CB 0.220 42.216 42.059 -0.104 0.000 1.131 157 L HN 1.054 nan 8.230 nan 0.000 0.498 158 S N 0.125 115.843 115.700 0.031 0.000 1.195 158 S HA -0.272 4.204 4.470 0.010 0.000 0.254 158 S C 1.217 175.832 174.600 0.025 0.000 0.557 158 S CA 0.646 58.856 58.200 0.017 0.000 0.944 158 S CB -1.218 61.985 63.200 0.005 0.000 0.821 158 S HN 0.805 nan 8.310 nan 0.000 0.488 159 Q N 1.114 120.951 119.800 0.062 0.000 2.050 159 Q HA -0.154 4.192 4.340 0.010 0.000 0.202 159 Q C 2.219 178.242 176.000 0.038 0.000 0.980 159 Q CA 1.916 57.752 55.803 0.056 0.000 0.840 159 Q CB -0.410 28.388 28.738 0.099 0.000 0.898 159 Q HN 0.861 nan 8.270 nan 0.000 0.424 160 Q N 0.087 119.912 119.800 0.041 0.000 2.084 160 Q HA -0.264 4.082 4.340 0.010 0.000 0.202 160 Q C 2.157 178.153 176.000 -0.007 0.000 0.978 160 Q CA 1.892 57.703 55.803 0.014 0.000 0.844 160 Q CB -0.057 28.694 28.738 0.022 0.000 0.898 160 Q HN 0.542 nan 8.270 nan 0.000 0.426 161 Q N 0.018 119.815 119.800 -0.004 0.000 2.119 161 Q HA -0.202 4.144 4.340 0.010 0.000 0.201 161 Q C 1.846 177.850 176.000 0.007 0.000 0.972 161 Q CA 1.455 57.251 55.803 -0.012 0.000 0.847 161 Q CB -0.177 28.551 28.738 -0.017 0.000 0.903 161 Q HN 0.468 nan 8.270 nan 0.000 0.433 162 N N -0.624 118.092 118.700 0.028 0.000 2.084 162 N HA -0.157 4.589 4.740 0.010 0.000 0.190 162 N C 1.826 177.385 175.510 0.081 0.000 1.030 162 N CA 1.478 54.581 53.050 0.088 0.000 0.849 162 N CB 0.024 38.554 38.487 0.072 0.000 1.012 162 N HN 0.318 nan 8.380 nan 0.000 0.423 163 M N 0.504 120.102 119.600 -0.003 0.000 2.080 163 M HA -0.162 4.323 4.480 0.010 0.000 0.260 163 M C 2.181 178.396 176.300 -0.142 0.000 1.068 163 M CA 1.365 56.601 55.300 -0.106 0.000 1.109 163 M CB -1.026 31.526 32.600 -0.080 0.000 1.342 163 M HN 0.271 nan 8.290 nan 0.000 0.405 164 M N -0.467 119.091 119.600 -0.070 0.000 2.175 164 M HA -0.199 4.287 4.480 0.010 0.000 0.264 164 M C 2.060 178.340 176.300 -0.034 0.000 1.063 164 M CA 1.515 56.790 55.300 -0.041 0.000 1.119 164 M CB -0.495 32.085 32.600 -0.032 0.000 1.377 164 M HN 0.316 nan 8.290 nan 0.000 0.415 165 Q N 0.044 119.822 119.800 -0.037 0.000 2.437 165 Q HA -0.115 4.231 4.340 0.010 0.000 0.210 165 Q C 0.291 176.258 176.000 -0.055 0.000 0.972 165 Q CA 0.344 56.143 55.803 -0.007 0.000 0.903 165 Q CB -0.159 28.608 28.738 0.048 0.000 0.967 165 Q HN 0.300 nan 8.270 nan 0.000 0.486 166 D N -0.134 120.087 120.400 -0.299 0.000 2.441 166 D HA -0.101 4.545 4.640 0.010 0.000 0.243 166 D C 0.323 176.572 176.300 -0.085 0.000 1.257 166 D CA -0.003 53.729 54.000 -0.446 0.000 1.027 166 D CB 0.182 40.422 40.800 -0.933 0.000 1.084 166 D HN 0.173 nan 8.370 nan 0.000 0.514 167 Y N 3.977 124.214 120.300 -0.105 0.000 2.293 167 Y HA -0.182 4.373 4.550 0.010 0.000 0.291 167 Y C 1.696 177.590 175.900 -0.009 0.000 1.137 167 Y CA 1.015 59.091 58.100 -0.040 0.000 1.202 167 Y CB -0.172 38.272 38.460 -0.028 0.000 0.990 167 Y HN 0.237 nan 8.280 nan 0.000 0.537 168 V N 1.111 120.938 119.914 -0.146 0.000 2.261 168 V HA -0.328 3.798 4.120 0.010 0.000 0.246 168 V C 2.610 178.681 176.094 -0.038 0.000 1.047 168 V CA 2.374 64.567 62.300 -0.177 0.000 1.015 168 V CB -0.833 30.947 31.823 -0.071 0.000 0.642 168 V HN 0.357 nan 8.190 nan 0.000 0.446 169 R N 0.005 120.547 120.500 0.069 0.000 2.080 169 R HA -0.198 4.147 4.340 0.010 0.000 0.236 169 R C 2.285 178.759 176.300 0.291 0.000 1.137 169 R CA 2.434 58.687 56.100 0.255 0.000 0.943 169 R CB -0.632 29.765 30.300 0.162 0.000 0.846 169 R HN 0.557 nan 8.270 nan 0.000 0.431 170 T N -0.502 114.155 114.554 0.172 0.000 2.770 170 T HA -0.022 4.333 4.350 0.010 0.000 0.263 170 T C 1.774 176.569 174.700 0.157 0.000 1.039 170 T CA 1.203 63.447 62.100 0.240 0.000 1.142 170 T CB -0.539 68.469 68.868 0.234 0.000 0.868 170 T HN 0.589 nan 8.240 nan 0.000 0.435 171 G N 1.284 110.086 108.800 0.004 0.000 2.422 171 G HA2 -0.202 3.763 3.960 0.010 0.000 0.218 171 G HA3 -0.202 3.763 3.960 0.010 0.000 0.218 171 G C 1.680 176.481 174.900 -0.165 0.000 1.146 171 G CA 1.410 46.419 45.100 -0.151 0.000 0.769 171 G HN 0.470 nan 8.290 nan 0.000 0.547 172 T N -0.215 114.275 114.554 -0.106 0.000 2.857 172 T HA -0.065 4.291 4.350 0.010 0.000 0.266 172 T C 2.049 176.619 174.700 -0.218 0.000 1.048 172 T CA 0.879 62.914 62.100 -0.108 0.000 1.139 172 T CB -0.303 68.559 68.868 -0.010 0.000 0.874 172 T HN 0.338 nan 8.240 nan 0.000 0.455 173 Y N 1.386 121.591 120.300 -0.158 0.000 2.242 173 Y HA -0.105 4.451 4.550 0.009 0.000 0.291 173 Y C 2.873 178.557 175.900 -0.360 0.000 1.137 173 Y CA 1.214 59.169 58.100 -0.240 0.000 1.181 173 Y CB -0.086 38.434 38.460 0.101 0.000 0.989 173 Y HN 0.204 nan 8.280 nan 0.000 0.527 174 Q N 0.083 119.634 119.800 -0.415 0.000 2.016 174 Q HA -0.197 4.149 4.340 0.010 0.000 0.200 174 Q C 2.313 178.058 176.000 -0.423 0.000 0.978 174 Q CA 1.240 56.532 55.803 -0.852 0.000 0.833 174 Q CB -0.058 28.008 28.738 -1.120 0.000 0.895 174 Q HN 0.371 nan 8.270 nan 0.000 0.427 175 R N -0.120 120.205 120.500 -0.292 0.000 2.133 175 R HA -0.245 4.101 4.340 0.010 0.000 0.245 175 R C 2.298 178.504 176.300 -0.157 0.000 1.137 175 R CA 1.582 57.573 56.100 -0.181 0.000 0.947 175 R CB -0.555 29.661 30.300 -0.140 0.000 0.865 175 R HN 0.338 nan 8.270 nan 0.000 0.437 176 A N 0.806 123.465 122.820 -0.268 0.000 1.883 176 A HA -0.185 4.140 4.320 0.010 0.000 0.217 176 A C 2.162 179.794 177.584 0.080 0.000 1.186 176 A CA 1.526 53.405 52.037 -0.264 0.000 0.624 176 A CB -0.489 17.913 19.000 -0.997 0.000 0.822 176 A HN 0.242 nan 8.150 nan 0.000 0.444 177 I N -0.569 119.987 120.570 -0.023 0.000 2.193 177 I HA -0.194 3.982 4.170 0.010 0.000 0.240 177 I C 2.381 178.446 176.117 -0.087 0.000 1.084 177 I CA 0.989 62.232 61.300 -0.094 0.000 1.365 177 I CB -0.322 37.442 38.000 -0.394 0.000 1.064 177 I HN 0.262 nan 8.210 nan 0.000 0.410 178 L N -0.010 121.151 121.223 -0.104 0.000 2.083 178 L HA -0.223 4.123 4.340 0.010 0.000 0.209 178 L C 2.446 179.407 176.870 0.150 0.000 1.083 178 L CA 1.426 56.258 54.840 -0.013 0.000 0.752 178 L CB -0.619 41.392 42.059 -0.079 0.000 0.899 178 L HN 0.336 nan 8.230 nan 0.000 0.433 179 Q N -0.312 119.555 119.800 0.113 0.000 2.436 179 Q HA -0.029 4.317 4.340 0.010 0.000 0.209 179 Q C 0.441 176.535 176.000 0.157 0.000 0.965 179 Q CA 0.506 56.401 55.803 0.154 0.000 0.910 179 Q CB 0.155 28.940 28.738 0.079 0.000 0.980 179 Q HN 0.461 nan 8.270 nan 0.000 0.491 180 N N 0.511 119.327 118.700 0.195 0.000 2.610 180 N HA 0.016 4.761 4.740 0.010 0.000 0.309 180 N C 0.489 176.115 175.510 0.193 0.000 1.536 180 N CA 0.015 53.169 53.050 0.173 0.000 0.954 180 N CB 0.396 39.109 38.487 0.378 0.000 1.310 180 N HN 0.422 nan 8.380 nan 0.000 0.502 181 H N -0.581 118.602 119.070 0.188 0.000 2.421 181 H HA -0.072 4.490 4.556 0.010 0.000 0.298 181 H C 1.350 176.786 175.328 0.179 0.000 1.087 181 H CA 1.562 57.728 56.048 0.196 0.000 1.330 181 H CB -0.622 29.196 29.762 0.094 0.000 1.388 181 H HN 0.113 nan 8.280 nan 0.000 0.526 182 T N -1.020 113.426 114.554 -0.181 0.000 3.025 182 T HA -0.115 4.241 4.350 0.010 0.000 0.270 182 T C 1.286 175.951 174.700 -0.058 0.000 1.126 182 T CA 1.142 63.200 62.100 -0.071 0.000 1.105 182 T CB -0.115 68.673 68.868 -0.133 0.000 0.884 182 T HN 0.264 nan 8.240 nan 0.000 0.522 183 D N 0.130 120.482 120.400 -0.081 0.000 2.289 183 D HA 0.117 4.763 4.640 0.010 0.000 0.207 183 D C 1.053 177.057 176.300 -0.494 0.000 0.966 183 D CA 0.718 54.529 54.000 -0.316 0.000 0.868 183 D CB -0.023 40.478 40.800 -0.498 0.000 0.943 183 D HN 0.500 nan 8.370 nan 0.000 0.514 184 F N 0.446 120.356 119.950 -0.067 0.000 2.602 184 F HA 0.155 4.687 4.527 0.009 0.000 0.284 184 F C 0.970 176.764 175.800 -0.009 0.000 1.111 184 F CA -0.523 57.452 58.000 -0.042 0.000 1.405 184 F CB -0.002 38.984 39.000 -0.023 0.000 1.121 184 F HN -0.364 nan 8.300 nan 0.000 0.603 185 K N 2.096 122.611 120.400 0.192 0.000 2.405 185 K HA -0.087 4.239 4.320 0.010 0.000 0.276 185 K C -0.227 176.412 176.600 0.065 0.000 1.099 185 K CA 0.626 56.989 56.287 0.127 0.000 1.120 185 K CB -0.722 31.861 32.500 0.138 0.000 0.877 185 K HN 0.212 nan 8.250 nan 0.000 0.472 186 D N 2.297 122.728 120.400 0.051 0.000 2.945 186 D HA -0.185 4.461 4.640 0.010 0.000 0.225 186 D C -0.679 175.626 176.300 0.008 0.000 1.158 186 D CA 1.069 55.083 54.000 0.023 0.000 0.805 186 D CB -0.465 40.346 40.800 0.020 0.000 1.098 186 D HN 0.554 nan 8.370 nan 0.000 0.426 187 K N -0.258 120.147 120.400 0.008 0.000 2.238 187 K HA 0.643 4.968 4.320 0.010 0.000 0.239 187 K C 0.401 176.994 176.600 -0.012 0.000 0.987 187 K CA -0.996 55.279 56.287 -0.019 0.000 0.857 187 K CB 1.440 33.895 32.500 -0.075 0.000 1.154 187 K HN -0.103 nan 8.250 nan 0.000 0.439 188 I N 1.288 121.853 120.570 -0.008 0.000 2.315 188 I HA 0.158 4.333 4.170 0.010 0.000 0.291 188 I C -0.329 175.809 176.117 0.034 0.000 1.006 188 I CA -0.489 60.821 61.300 0.017 0.000 1.265 188 I CB 1.434 39.486 38.000 0.087 0.000 1.387 188 I HN 0.105 nan 8.210 nan 0.000 0.475 189 V N 6.820 126.756 119.914 0.038 0.000 2.628 189 V HA 0.486 4.611 4.120 0.010 0.000 0.306 189 V C -0.629 175.543 176.094 0.130 0.000 1.045 189 V CA -0.859 61.488 62.300 0.079 0.000 0.905 189 V CB 2.098 33.999 31.823 0.131 0.000 0.997 189 V HN 0.430 nan 8.190 nan 0.000 0.436 190 L N 3.489 124.802 121.223 0.150 0.000 2.298 190 L HA 0.620 4.966 4.340 0.010 0.000 0.284 190 L C -0.634 176.334 176.870 0.163 0.000 1.013 190 L CA 0.034 54.971 54.840 0.161 0.000 0.824 190 L CB 1.356 43.505 42.059 0.150 0.000 1.221 190 L HN 0.685 nan 8.230 nan 0.000 0.418 191 D N 3.777 124.251 120.400 0.123 0.000 2.412 191 D HA 0.131 4.777 4.640 0.010 0.000 0.224 191 D C 0.201 176.561 176.300 0.099 0.000 1.093 191 D CA 0.062 54.128 54.000 0.109 0.000 0.850 191 D CB 1.765 42.592 40.800 0.044 0.000 1.046 191 D HN 0.389 nan 8.370 nan 0.000 0.507 192 V N 3.959 123.951 119.914 0.130 0.000 3.661 192 V HA 0.250 4.376 4.120 0.010 0.000 0.271 192 V C 1.685 177.828 176.094 0.082 0.000 1.315 192 V CA 1.153 63.528 62.300 0.125 0.000 1.072 192 V CB 0.365 32.309 31.823 0.202 0.000 0.830 192 V HN 0.597 nan 8.190 nan 0.000 0.443 193 G N -0.250 108.578 108.800 0.047 0.000 2.806 193 G HA2 -0.353 3.612 3.960 0.010 0.000 0.214 193 G HA3 -0.353 3.612 3.960 0.010 0.000 0.214 193 G C 1.704 176.612 174.900 0.014 0.000 1.331 193 G CA 1.499 46.603 45.100 0.008 0.000 0.807 193 G HN 0.520 nan 8.290 nan 0.000 0.644 194 C N -0.071 119.233 119.300 0.006 0.000 2.634 194 C HA 0.466 4.932 4.460 0.010 0.000 0.268 194 C C 2.560 177.530 174.990 -0.032 0.000 1.322 194 C CA 0.710 59.723 59.018 -0.010 0.000 1.737 194 C CB -1.098 26.640 27.740 -0.003 0.000 1.976 194 C HN 1.113 nan 8.230 nan 0.000 0.547 195 G N 0.881 109.671 108.800 -0.016 0.000 4.861 195 G HA2 -0.311 3.654 3.960 0.010 0.000 0.226 195 G HA3 -0.311 3.654 3.960 0.010 0.000 0.226 195 G C 0.357 175.240 174.900 -0.028 0.000 1.350 195 G CA 0.808 45.896 45.100 -0.020 0.000 1.018 195 G HN 1.429 nan 8.290 nan 0.000 0.712 196 S N 0.357 116.023 115.700 -0.057 0.000 2.519 196 S HA 0.624 5.100 4.470 0.010 0.000 0.309 196 S C 1.170 175.738 174.600 -0.054 0.000 1.100 196 S CA 0.509 58.676 58.200 -0.055 0.000 1.059 196 S CB 1.674 64.827 63.200 -0.078 0.000 1.008 196 S HN 1.724 nan 8.310 nan 0.000 0.478 197 G N 1.897 110.691 108.800 -0.009 0.000 2.568 197 G HA2 -0.195 3.771 3.960 0.010 0.000 0.220 197 G HA3 -0.195 3.771 3.960 0.010 0.000 0.220 197 G C 0.928 175.884 174.900 0.093 0.000 1.104 197 G CA 0.736 45.870 45.100 0.056 0.000 0.738 197 G HN 0.843 nan 8.290 nan 0.000 0.574 198 I N -0.051 120.484 120.570 -0.059 0.000 2.614 198 I HA -0.063 4.112 4.170 0.010 0.000 0.258 198 I C 2.489 178.336 176.117 -0.450 0.000 1.189 198 I CA 0.411 61.579 61.300 -0.220 0.000 1.462 198 I CB 0.056 37.813 38.000 -0.405 0.000 1.092 198 I HN 0.172 nan 8.210 nan 0.000 0.442 199 L N -0.297 120.739 121.223 -0.312 0.000 2.042 199 L HA -0.246 4.099 4.340 0.010 0.000 0.210 199 L C 2.582 179.363 176.870 -0.148 0.000 1.076 199 L CA 1.460 56.161 54.840 -0.231 0.000 0.749 199 L CB -0.655 41.367 42.059 -0.062 0.000 0.893 199 L HN 0.209 nan 8.230 nan 0.000 0.432 200 S N -0.277 115.325 115.700 -0.163 0.000 2.383 200 S HA -0.158 4.318 4.470 0.010 0.000 0.229 200 S C 1.712 176.124 174.600 -0.313 0.000 1.030 200 S CA 1.404 59.452 58.200 -0.253 0.000 1.002 200 S CB -0.354 62.603 63.200 -0.405 0.000 0.829 200 S HN 0.273 nan 8.310 nan 0.000 0.467 201 F N 0.619 120.448 119.950 -0.202 0.000 2.234 201 F HA 0.001 4.534 4.527 0.009 0.000 0.299 201 F C 1.885 177.673 175.800 -0.020 0.000 1.087 201 F CA 0.584 58.496 58.000 -0.147 0.000 1.340 201 F CB -0.654 38.225 39.000 -0.201 0.000 1.031 201 F HN 0.148 nan 8.300 nan 0.000 0.500 202 F N 0.521 120.516 119.950 0.075 0.000 2.102 202 F HA -0.124 4.408 4.527 0.009 0.000 0.298 202 F C 2.573 178.259 175.800 -0.190 0.000 1.105 202 F CA 0.528 58.497 58.000 -0.052 0.000 1.239 202 F CB -1.710 37.251 39.000 -0.066 0.000 0.991 202 F HN -0.044 nan 8.300 nan 0.000 0.474 203 A N 0.164 122.960 122.820 -0.040 0.000 1.948 203 A HA -0.115 4.211 4.320 0.010 0.000 0.220 203 A C 2.469 180.028 177.584 -0.041 0.000 1.177 203 A CA 2.158 54.105 52.037 -0.150 0.000 0.636 203 A CB -1.275 17.739 19.000 0.024 0.000 0.815 203 A HN 0.316 nan 8.150 nan 0.000 0.449 204 A N -0.982 121.821 122.820 -0.028 0.000 1.930 204 A HA -0.157 4.169 4.320 0.010 0.000 0.217 204 A C 2.071 179.670 177.584 0.026 0.000 1.175 204 A CA 1.531 53.559 52.037 -0.015 0.000 0.627 204 A CB -0.481 18.489 19.000 -0.051 0.000 0.815 204 A HN 0.644 nan 8.150 nan 0.000 0.443 205 Q N -0.731 119.104 119.800 0.058 0.000 2.224 205 Q HA 0.017 4.363 4.340 0.010 0.000 0.203 205 Q C 2.089 178.097 176.000 0.014 0.000 0.970 205 Q CA 1.099 56.935 55.803 0.055 0.000 0.865 205 Q CB -0.272 28.526 28.738 0.100 0.000 0.922 205 Q HN 0.680 nan 8.270 nan 0.000 0.445 206 A N -0.143 122.672 122.820 -0.010 0.000 2.169 206 A HA 0.286 4.611 4.320 0.010 0.000 0.212 206 A C 1.412 179.049 177.584 0.089 0.000 1.153 206 A CA 0.831 52.878 52.037 0.017 0.000 0.756 206 A CB -0.052 18.895 19.000 -0.087 0.000 0.813 206 A HN 0.415 nan 8.150 nan 0.000 0.471 207 G N -1.730 107.108 108.800 0.065 0.000 2.141 207 G HA2 0.194 4.159 3.960 0.010 0.000 0.195 207 G HA3 0.194 4.159 3.960 0.010 0.000 0.195 207 G C 0.283 175.229 174.900 0.077 0.000 1.012 207 G CA 0.096 45.234 45.100 0.063 0.000 0.696 207 G HN 1.478 nan 8.290 nan 0.000 0.508 208 A N -0.229 122.647 122.820 0.094 0.000 2.511 208 A HA 0.634 4.959 4.320 0.010 0.000 0.242 208 A C 1.399 178.991 177.584 0.012 0.000 1.069 208 A CA 1.244 53.331 52.037 0.084 0.000 0.763 208 A CB 0.235 19.304 19.000 0.116 0.000 1.001 208 A HN 0.842 nan 8.150 nan 0.000 0.498 209 R N 0.372 120.870 120.500 -0.004 0.000 2.075 209 R HA -0.028 4.318 4.340 0.010 0.000 0.232 209 R C 0.173 176.424 176.300 -0.082 0.000 1.126 209 R CA 1.850 57.931 56.100 -0.031 0.000 0.963 209 R CB -0.004 30.283 30.300 -0.021 0.000 0.858 209 R HN 0.575 nan 8.270 nan 0.000 0.435 210 K N -0.114 120.211 120.400 -0.125 0.000 2.550 210 K HA 0.343 4.669 4.320 0.010 0.000 0.252 210 K C -1.883 174.513 176.600 -0.339 0.000 0.943 210 K CA -0.433 55.692 56.287 -0.270 0.000 0.806 210 K CB 1.410 33.707 32.500 -0.338 0.000 1.289 210 K HN 0.061 nan 8.250 nan 0.000 0.435 211 I N 5.437 125.774 120.570 -0.388 0.000 2.466 211 I HA 0.316 4.492 4.170 0.010 0.000 0.279 211 I C -0.931 174.982 176.117 -0.341 0.000 1.033 211 I CA -0.752 60.378 61.300 -0.284 0.000 1.123 211 I CB 0.881 38.778 38.000 -0.171 0.000 1.237 211 I HN 0.515 nan 8.210 nan 0.000 0.460 212 Y N 4.675 124.942 120.300 -0.055 0.000 2.359 212 Y HA 0.522 5.078 4.550 0.010 0.000 0.334 212 Y C 0.761 176.623 175.900 -0.063 0.000 1.058 212 Y CA -0.599 57.458 58.100 -0.072 0.000 1.244 212 Y CB 0.946 39.349 38.460 -0.096 0.000 1.187 212 Y HN 0.598 nan 8.280 nan 0.000 0.510 213 A N 3.997 126.853 122.820 0.060 0.000 2.328 213 A HA 0.549 4.875 4.320 0.010 0.000 0.318 213 A C -0.891 176.707 177.584 0.023 0.000 1.347 213 A CA -0.695 51.354 52.037 0.020 0.000 0.842 213 A CB -0.012 18.963 19.000 -0.041 0.000 1.148 213 A HN 0.575 nan 8.150 nan 0.000 0.499 214 V N 2.658 122.591 119.914 0.032 0.000 2.415 214 V HA 0.551 4.677 4.120 0.010 0.000 0.267 214 V C 0.640 176.747 176.094 0.022 0.000 1.042 214 V CA 0.916 63.229 62.300 0.022 0.000 1.000 214 V CB 0.286 32.125 31.823 0.027 0.000 1.015 214 V HN 1.014 nan 8.190 nan 0.000 0.478 215 E N 3.738 123.943 120.200 0.009 0.000 2.312 215 E HA 0.844 5.200 4.350 0.010 0.000 0.267 215 E C -0.053 176.542 176.600 -0.008 0.000 0.894 215 E CA -0.391 56.010 56.400 0.002 0.000 0.773 215 E CB 1.885 31.584 29.700 -0.002 0.000 1.241 215 E HN 1.116 nan 8.360 nan 0.000 0.432 216 A N 0.420 123.232 122.820 -0.014 0.000 2.327 216 A HA 0.574 4.899 4.320 0.010 0.000 0.255 216 A C 0.458 178.012 177.584 -0.050 0.000 1.099 216 A CA 0.105 52.127 52.037 -0.025 0.000 0.801 216 A CB 0.314 19.300 19.000 -0.023 0.000 1.062 216 A HN 0.734 nan 8.150 nan 0.000 0.496 217 S N 0.229 115.895 115.700 -0.056 0.000 2.592 217 S HA 0.387 4.863 4.470 0.010 0.000 0.305 217 S C 0.849 175.385 174.600 -0.106 0.000 1.118 217 S CA 0.134 58.286 58.200 -0.079 0.000 1.075 217 S CB 0.164 63.328 63.200 -0.061 0.000 1.107 217 S HN 0.907 nan 8.310 nan 0.000 0.503 218 T N -2.233 112.230 114.554 -0.152 0.000 2.986 218 T HA 0.115 4.471 4.350 0.010 0.000 0.264 218 T C 1.921 176.442 174.700 -0.297 0.000 0.964 218 T CA 0.259 62.227 62.100 -0.220 0.000 0.895 218 T CB -0.260 68.448 68.868 -0.268 0.000 1.163 218 T HN 0.449 nan 8.240 nan 0.000 0.517 219 M N 1.245 120.719 119.600 -0.209 0.000 2.706 219 M HA 0.664 5.149 4.480 0.010 0.000 0.251 219 M C 2.494 178.739 176.300 -0.091 0.000 1.070 219 M CA 1.641 56.853 55.300 -0.147 0.000 1.073 219 M CB -1.944 30.638 32.600 -0.030 0.000 1.449 219 M HN 0.742 nan 8.290 nan 0.000 0.531 220 A N -0.496 122.263 122.820 -0.102 0.000 1.929 220 A HA -0.049 4.276 4.320 0.010 0.000 0.216 220 A C 2.066 179.619 177.584 -0.051 0.000 1.176 220 A CA 1.636 53.640 52.037 -0.055 0.000 0.628 220 A CB -0.454 18.516 19.000 -0.050 0.000 0.816 220 A HN 0.662 nan 8.150 nan 0.000 0.444 221 Q N -0.334 119.398 119.800 -0.113 0.000 2.030 221 Q HA -0.192 4.154 4.340 0.010 0.000 0.204 221 Q C 1.816 177.827 176.000 0.018 0.000 0.986 221 Q CA 2.333 58.087 55.803 -0.082 0.000 0.843 221 Q CB -0.572 28.073 28.738 -0.154 0.000 0.904 221 Q HN 0.890 nan 8.270 nan 0.000 0.420 222 H N -0.939 118.131 119.070 0.000 0.000 2.387 222 H HA -0.082 4.480 4.556 0.009 0.000 0.299 222 H C 1.844 177.188 175.328 0.027 0.000 1.099 222 H CA 0.503 56.554 56.048 0.005 0.000 1.315 222 H CB 0.026 29.785 29.762 -0.004 0.000 1.380 222 H HN 0.347 nan 8.280 nan 0.000 0.513 223 A N 0.959 123.869 122.820 0.150 0.000 1.898 223 A HA -0.193 4.133 4.320 0.010 0.000 0.216 223 A C 2.192 179.853 177.584 0.129 0.000 1.181 223 A CA 1.648 53.769 52.037 0.141 0.000 0.620 223 A CB -0.213 18.838 19.000 0.085 0.000 0.819 223 A HN 0.312 nan 8.150 nan 0.000 0.442 224 E N 0.181 120.427 120.200 0.076 0.000 2.051 224 E HA -0.121 4.235 4.350 0.010 0.000 0.192 224 E C 1.859 178.504 176.600 0.075 0.000 0.991 224 E CA 1.565 57.999 56.400 0.056 0.000 0.799 224 E CB -0.534 29.183 29.700 0.027 0.000 0.748 224 E HN 0.237 nan 8.360 nan 0.000 0.449 225 V N 0.889 120.851 119.914 0.081 0.000 2.282 225 V HA -0.299 3.826 4.120 0.010 0.000 0.249 225 V C 2.518 178.655 176.094 0.073 0.000 1.057 225 V CA 1.995 64.337 62.300 0.069 0.000 1.032 225 V CB -0.585 31.280 31.823 0.070 0.000 0.645 225 V HN 0.313 nan 8.190 nan 0.000 0.447 226 L N -0.696 120.589 121.223 0.104 0.000 2.093 226 L HA -0.119 4.227 4.340 0.010 0.000 0.208 226 L C 2.451 179.478 176.870 0.260 0.000 1.085 226 L CA 0.887 55.793 54.840 0.110 0.000 0.755 226 L CB -0.593 41.496 42.059 0.049 0.000 0.904 226 L HN 0.207 nan 8.230 nan 0.000 0.435 227 V N 0.038 120.123 119.914 0.286 0.000 2.295 227 V HA -0.287 3.839 4.120 0.010 0.000 0.246 227 V C 2.495 178.657 176.094 0.114 0.000 1.049 227 V CA 1.765 64.181 62.300 0.194 0.000 1.024 227 V CB -0.469 31.372 31.823 0.030 0.000 0.648 227 V HN 0.412 nan 8.190 nan 0.000 0.447 228 K N 0.728 121.174 120.400 0.076 0.000 2.025 228 K HA -0.140 4.186 4.320 0.010 0.000 0.207 228 K C 2.355 178.983 176.600 0.046 0.000 1.049 228 K CA 1.785 58.100 56.287 0.047 0.000 0.933 228 K CB -0.352 32.168 32.500 0.033 0.000 0.714 228 K HN 0.632 nan 8.250 nan 0.000 0.438 229 S N 0.810 116.538 115.700 0.048 0.000 2.453 229 S HA -0.031 4.445 4.470 0.010 0.000 0.231 229 S C 1.325 175.943 174.600 0.030 0.000 1.005 229 S CA 0.724 58.940 58.200 0.026 0.000 0.949 229 S CB -0.137 63.067 63.200 0.008 0.000 0.774 229 S HN 0.231 nan 8.310 nan 0.000 0.510 230 N N 2.074 120.814 118.700 0.068 0.000 2.314 230 N HA 0.117 4.862 4.740 0.010 0.000 0.200 230 N C -0.724 174.837 175.510 0.084 0.000 1.135 230 N CA 0.018 53.118 53.050 0.083 0.000 0.835 230 N CB -0.095 38.485 38.487 0.156 0.000 0.989 230 N HN 0.336 nan 8.380 nan 0.000 0.478 231 N N 0.869 119.604 118.700 0.059 0.000 2.705 231 N HA -0.187 4.559 4.740 0.010 0.000 0.255 231 N C -0.215 175.315 175.510 0.034 0.000 1.008 231 N CA 0.540 53.612 53.050 0.037 0.000 0.742 231 N CB -1.271 37.232 38.487 0.025 0.000 0.906 231 N HN 0.418 nan 8.380 nan 0.000 0.541 232 L N -0.637 120.607 121.223 0.035 0.000 3.289 232 L HA 0.116 4.462 4.340 0.010 0.000 0.291 232 L C 1.791 178.636 176.870 -0.041 0.000 1.279 232 L CA -0.034 54.804 54.840 -0.004 0.000 1.025 232 L CB 0.756 42.810 42.059 -0.007 0.000 1.413 232 L HN 0.100 nan 8.230 nan 0.000 0.593 233 T N -0.104 114.437 114.554 -0.021 0.000 3.007 233 T HA -0.125 4.231 4.350 0.010 0.000 0.270 233 T C 1.445 176.120 174.700 -0.042 0.000 1.107 233 T CA 1.825 63.908 62.100 -0.029 0.000 1.118 233 T CB -0.009 68.854 68.868 -0.009 0.000 0.889 233 T HN 0.542 nan 8.240 nan 0.000 0.506 234 D N -0.492 119.883 120.400 -0.041 0.000 2.350 234 D HA 0.059 4.705 4.640 0.010 0.000 0.213 234 D C 1.867 178.123 176.300 -0.073 0.000 1.031 234 D CA 0.170 54.142 54.000 -0.047 0.000 0.861 234 D CB -0.115 40.666 40.800 -0.030 0.000 0.926 234 D HN 0.352 nan 8.370 nan 0.000 0.520 235 R N -0.464 119.981 120.500 -0.092 0.000 2.310 235 R HA 0.410 4.755 4.340 0.010 0.000 0.199 235 R C 0.394 176.584 176.300 -0.183 0.000 0.891 235 R CA 0.039 56.066 56.100 -0.123 0.000 1.060 235 R CB 1.113 31.358 30.300 -0.092 0.000 1.188 235 R HN 0.072 nan 8.270 nan 0.000 0.607 236 I N 1.697 122.154 120.570 -0.188 0.000 2.339 236 I HA 0.274 4.450 4.170 0.010 0.000 0.290 236 I C -0.800 175.213 176.117 -0.174 0.000 0.994 236 I CA -0.858 60.303 61.300 -0.232 0.000 1.191 236 I CB 2.199 39.999 38.000 -0.333 0.000 1.343 236 I HN -0.239 nan 8.210 nan 0.000 0.458 237 V N 7.322 127.134 119.914 -0.170 0.000 2.326 237 V HA 0.232 4.358 4.120 0.010 0.000 0.281 237 V C 0.175 176.257 176.094 -0.021 0.000 1.015 237 V CA -0.744 61.511 62.300 -0.075 0.000 0.823 237 V CB 1.615 33.420 31.823 -0.031 0.000 1.009 237 V HN 0.405 nan 8.190 nan 0.000 0.436 238 V N 6.938 126.837 119.914 -0.024 0.000 2.521 238 V HA 0.274 4.400 4.120 0.010 0.000 0.286 238 V C 0.127 176.229 176.094 0.013 0.000 1.034 238 V CA 0.228 62.523 62.300 -0.009 0.000 1.045 238 V CB 0.803 32.617 31.823 -0.014 0.000 0.974 238 V HN 0.653 nan 8.190 nan 0.000 0.480 239 I N 8.125 128.706 120.570 0.017 0.000 2.382 239 I HA 0.362 4.538 4.170 0.010 0.000 0.285 239 I C -2.190 173.924 176.117 -0.005 0.000 1.007 239 I CA -1.998 59.305 61.300 0.005 0.000 1.142 239 I CB 2.100 40.096 38.000 -0.008 0.000 1.289 239 I HN 0.447 nan 8.210 nan 0.000 0.453 240 P HA 0.360 nan 4.420 nan 0.000 0.275 240 P C 0.267 177.561 177.300 -0.009 0.000 1.227 240 P CA 0.516 63.608 63.100 -0.014 0.000 0.781 240 P CB 1.503 33.191 31.700 -0.019 0.000 0.906 241 G N 1.958 110.753 108.800 -0.008 0.000 2.337 241 G HA2 -0.051 3.915 3.960 0.010 0.000 0.197 241 G HA3 -0.051 3.915 3.960 0.010 0.000 0.197 241 G C -1.482 173.425 174.900 0.011 0.000 1.238 241 G CA -0.690 44.410 45.100 -0.000 0.000 1.119 241 G HN 0.578 nan 8.290 nan 0.000 0.514 242 K N -0.267 120.147 120.400 0.023 0.000 2.328 242 K HA 0.572 4.898 4.320 0.010 0.000 0.246 242 K C 1.635 178.280 176.600 0.074 0.000 0.955 242 K CA -0.302 56.009 56.287 0.040 0.000 0.817 242 K CB 2.505 35.021 32.500 0.026 0.000 1.208 242 K HN 0.786 nan 8.250 nan 0.000 0.432 243 V N -0.559 119.425 119.914 0.117 0.000 2.392 243 V HA -0.224 3.902 4.120 0.010 0.000 0.249 243 V C 1.548 177.815 176.094 0.288 0.000 1.059 243 V CA 1.526 63.958 62.300 0.220 0.000 1.051 243 V CB -0.696 31.297 31.823 0.283 0.000 0.658 243 V HN 0.878 nan 8.190 nan 0.000 0.455 244 E N 0.405 120.704 120.200 0.165 0.000 2.485 244 E HA -0.081 4.275 4.350 0.010 0.000 0.194 244 E C 1.404 178.056 176.600 0.087 0.000 1.098 244 E CA 0.947 57.397 56.400 0.083 0.000 0.878 244 E CB 0.418 29.927 29.700 -0.319 0.000 0.939 244 E HN 0.774 nan 8.360 nan 0.000 0.503 245 E N 0.421 120.681 120.200 0.100 0.000 2.756 245 E HA 0.047 4.403 4.350 0.010 0.000 0.192 245 E C 0.842 177.493 176.600 0.086 0.000 1.022 245 E CA 0.622 57.063 56.400 0.070 0.000 1.224 245 E CB 0.616 30.339 29.700 0.038 0.000 1.252 245 E HN 0.136 nan 8.360 nan 0.000 0.494 246 V N -0.187 119.775 119.914 0.081 0.000 3.503 246 V HA 0.416 4.542 4.120 0.010 0.000 0.300 246 V C 0.089 176.227 176.094 0.073 0.000 1.099 246 V CA -0.563 61.763 62.300 0.044 0.000 1.117 246 V CB 1.410 33.229 31.823 -0.006 0.000 1.122 246 V HN 0.091 nan 8.190 nan 0.000 0.476 247 S N 1.738 117.435 115.700 -0.005 0.000 2.500 247 S HA 0.778 5.254 4.470 0.010 0.000 0.301 247 S C -0.845 173.631 174.600 -0.206 0.000 1.092 247 S CA -0.447 57.744 58.200 -0.015 0.000 1.030 247 S CB 1.336 64.547 63.200 0.017 0.000 1.031 247 S HN 0.662 nan 8.310 nan 0.000 0.483 248 L N 4.206 125.219 121.223 -0.350 0.000 2.317 248 L HA 0.511 4.856 4.340 0.010 0.000 0.281 248 L C -1.326 175.338 176.870 -0.344 0.000 1.024 248 L CA -1.675 52.829 54.840 -0.560 0.000 0.810 248 L CB 0.916 42.419 42.059 -0.926 0.000 1.240 248 L HN 0.428 nan 8.230 nan 0.000 0.427 249 P HA 0.007 nan 4.420 nan 0.000 0.242 249 P C -0.255 176.977 177.300 -0.114 0.000 1.197 249 P CA 0.519 63.516 63.100 -0.171 0.000 0.765 249 P CB 0.624 32.264 31.700 -0.101 0.000 0.936 250 E N -1.042 119.053 120.200 -0.175 0.000 2.388 250 E HA 0.261 4.616 4.350 0.010 0.000 0.280 250 E C -1.385 175.199 176.600 -0.026 0.000 1.019 250 E CA -0.681 55.689 56.400 -0.049 0.000 0.806 250 E CB 1.459 31.192 29.700 0.055 0.000 1.246 250 E HN -0.293 nan 8.360 nan 0.000 0.443 251 Q N 1.111 120.935 119.800 0.040 0.000 2.306 251 Q HA 0.432 4.778 4.340 0.010 0.000 0.241 251 Q C -0.856 175.189 176.000 0.076 0.000 0.948 251 Q CA -0.395 55.451 55.803 0.071 0.000 0.886 251 Q CB 1.623 30.392 28.738 0.051 0.000 1.227 251 Q HN 0.364 nan 8.270 nan 0.000 0.457 252 V N -0.286 119.679 119.914 0.086 0.000 2.769 252 V HA 0.451 4.577 4.120 0.010 0.000 0.312 252 V C -0.039 176.074 176.094 0.031 0.000 1.058 252 V CA -0.449 61.900 62.300 0.081 0.000 0.952 252 V CB 2.061 33.952 31.823 0.114 0.000 1.019 252 V HN 0.870 nan 8.190 nan 0.000 0.445 253 D N 2.013 122.411 120.400 -0.003 0.000 2.137 253 D HA 0.142 4.787 4.640 0.010 0.000 0.202 253 D C 0.454 176.695 176.300 -0.098 0.000 0.970 253 D CA 1.622 55.587 54.000 -0.058 0.000 0.837 253 D CB 0.412 41.155 40.800 -0.095 0.000 0.981 253 D HN 0.505 nan 8.370 nan 0.000 0.475 254 I N 0.961 121.469 120.570 -0.104 0.000 2.686 254 I HA 0.365 4.541 4.170 0.010 0.000 0.295 254 I C -0.401 175.727 176.117 0.019 0.000 1.114 254 I CA -0.728 60.493 61.300 -0.132 0.000 1.038 254 I CB 2.302 40.043 38.000 -0.431 0.000 1.238 254 I HN -0.235 nan 8.210 nan 0.000 0.420 255 I N 5.913 126.545 120.570 0.103 0.000 2.378 255 I HA 0.488 4.664 4.170 0.010 0.000 0.291 255 I C -0.046 176.302 176.117 0.385 0.000 0.992 255 I CA -0.696 60.739 61.300 0.225 0.000 1.154 255 I CB 1.863 39.984 38.000 0.201 0.000 1.315 255 I HN 0.470 nan 8.210 nan 0.000 0.448 256 I N 2.408 123.214 120.570 0.393 0.000 2.603 256 I HA 0.840 5.016 4.170 0.010 0.000 0.300 256 I C -0.423 175.896 176.117 0.336 0.000 1.017 256 I CA -0.271 61.310 61.300 0.468 0.000 1.098 256 I CB 2.119 40.401 38.000 0.470 0.000 1.279 256 I HN 0.533 nan 8.210 nan 0.000 0.437 257 S N 2.808 118.662 115.700 0.256 0.000 2.587 257 S HA 0.372 4.848 4.470 0.010 0.000 0.269 257 S C -1.395 173.205 174.600 -0.000 0.000 1.154 257 S CA -0.659 57.533 58.200 -0.012 0.000 0.824 257 S CB 1.946 64.922 63.200 -0.373 0.000 1.118 257 S HN 0.804 nan 8.310 nan 0.000 0.462 258 E N 2.278 122.434 120.200 -0.072 0.000 2.969 258 E HA 0.255 4.611 4.350 0.010 0.000 0.213 258 E C -2.102 174.498 176.600 -0.000 0.000 1.107 258 E CA -1.569 54.841 56.400 0.017 0.000 1.007 258 E CB 1.014 30.674 29.700 -0.066 0.000 1.326 258 E HN 0.291 nan 8.360 nan 0.000 0.432 259 P HA 0.120 nan 4.420 nan 0.000 0.261 259 P C -0.258 176.988 177.300 -0.091 0.000 1.352 259 P CA -0.137 62.869 63.100 -0.157 0.000 0.891 259 P CB 0.106 31.572 31.700 -0.391 0.000 1.383 260 M N 0.247 119.838 119.600 -0.016 0.000 2.144 260 M HA 0.524 5.010 4.480 0.010 0.000 0.356 260 M C 0.949 177.333 176.300 0.139 0.000 1.217 260 M CA -0.067 55.136 55.300 -0.161 0.000 1.087 260 M CB 1.596 33.932 32.600 -0.440 0.000 1.609 260 M HN -0.124 nan 8.290 nan 0.000 0.467 261 G N 1.378 110.173 108.800 -0.008 0.000 2.938 261 G HA2 0.559 4.525 3.960 0.010 0.000 0.258 261 G HA3 0.559 4.525 3.960 0.010 0.000 0.258 261 G C -1.103 173.910 174.900 0.187 0.000 1.356 261 G CA -0.781 44.406 45.100 0.145 0.000 1.052 261 G HN 0.632 nan 8.290 nan 0.000 0.550 262 Y N -0.255 120.284 120.300 0.399 0.000 2.652 262 Y HA 0.060 4.616 4.550 0.009 0.000 0.344 262 Y C 1.723 177.747 175.900 0.207 0.000 1.254 262 Y CA 0.132 58.467 58.100 0.392 0.000 1.480 262 Y CB 0.300 38.974 38.460 0.357 0.000 1.345 262 Y HN 0.406 nan 8.280 nan 0.000 0.617 263 M N 2.282 122.139 119.600 0.429 0.000 2.642 263 M HA -0.404 4.081 4.480 0.010 0.000 0.184 263 M C 0.866 177.102 176.300 -0.106 0.000 0.572 263 M CA 0.894 56.342 55.300 0.247 0.000 0.537 263 M CB -1.083 31.667 32.600 0.250 0.000 1.960 263 M HN 0.881 nan 8.290 nan 0.000 0.659 264 L N -2.276 118.626 121.223 -0.535 0.000 3.370 264 L HA -0.382 3.964 4.340 0.010 0.000 0.308 264 L C 0.996 177.515 176.870 -0.584 0.000 4.222 264 L CA 3.054 57.219 54.840 -1.124 0.000 1.163 264 L CB -1.570 39.723 42.059 -1.278 0.000 3.373 264 L HN 0.402 nan 8.230 nan 0.000 0.809 265 F N 0.287 120.163 119.950 -0.124 0.000 2.407 265 F HA 0.109 4.642 4.527 0.010 0.000 0.299 265 F C 1.421 177.330 175.800 0.181 0.000 1.097 265 F CA 0.510 58.502 58.000 -0.014 0.000 1.422 265 F CB -0.466 38.378 39.000 -0.260 0.000 1.067 265 F HN 0.341 nan 8.300 nan 0.000 0.539 266 N N 1.383 120.266 118.700 0.304 0.000 2.292 266 N HA -0.125 4.621 4.740 0.010 0.000 0.242 266 N C 0.537 176.193 175.510 0.244 0.000 1.243 266 N CA 0.850 54.099 53.050 0.332 0.000 0.851 266 N CB 0.109 38.761 38.487 0.275 0.000 1.093 266 N HN 0.322 nan 8.380 nan 0.000 0.450 267 E N 0.408 120.739 120.200 0.219 0.000 3.916 267 E HA -0.341 4.014 4.350 0.010 0.000 0.331 267 E C -0.380 176.300 176.600 0.134 0.000 0.729 267 E CA 0.822 57.304 56.400 0.137 0.000 1.222 267 E CB -0.876 28.883 29.700 0.098 0.000 1.633 267 E HN 0.736 nan 8.360 nan 0.000 0.437 268 R N -1.352 119.276 120.500 0.213 0.000 3.610 268 R HA -0.266 4.080 4.340 0.010 0.000 0.274 268 R C 1.143 177.537 176.300 0.158 0.000 1.123 268 R CA 1.301 57.527 56.100 0.210 0.000 0.747 268 R CB -1.724 28.628 30.300 0.086 0.000 1.149 268 R HN 0.387 nan 8.270 nan 0.000 0.471 269 M N -0.252 119.428 119.600 0.133 0.000 2.374 269 M HA -0.118 4.368 4.480 0.010 0.000 0.264 269 M C 1.892 178.262 176.300 0.117 0.000 1.067 269 M CA 1.504 56.863 55.300 0.097 0.000 1.103 269 M CB -0.038 32.596 32.600 0.057 0.000 1.402 269 M HN 0.299 nan 8.290 nan 0.000 0.444 270 L N -0.219 121.090 121.223 0.144 0.000 2.191 270 L HA -0.207 4.139 4.340 0.010 0.000 0.212 270 L C 2.088 179.094 176.870 0.227 0.000 1.103 270 L CA 1.244 56.188 54.840 0.174 0.000 0.769 270 L CB -0.525 41.671 42.059 0.227 0.000 0.908 270 L HN 0.328 nan 8.230 nan 0.000 0.438 271 E N -0.582 119.746 120.200 0.212 0.000 2.106 271 E HA -0.150 4.206 4.350 0.010 0.000 0.192 271 E C 2.311 179.016 176.600 0.175 0.000 0.984 271 E CA 1.255 57.767 56.400 0.188 0.000 0.806 271 E CB 0.038 29.848 29.700 0.184 0.000 0.750 271 E HN 0.359 nan 8.360 nan 0.000 0.458 272 S N 0.170 115.969 115.700 0.164 0.000 2.368 272 S HA -0.162 4.314 4.470 0.010 0.000 0.224 272 S C 1.676 176.425 174.600 0.250 0.000 1.029 272 S CA 0.756 59.059 58.200 0.173 0.000 0.988 272 S CB -0.329 62.950 63.200 0.131 0.000 0.838 272 S HN 0.394 nan 8.310 nan 0.000 0.462 273 Y N 1.910 122.254 120.300 0.072 0.000 2.181 273 Y HA -0.122 4.433 4.550 0.009 0.000 0.288 273 Y C 1.845 177.782 175.900 0.062 0.000 1.146 273 Y CA 1.179 59.302 58.100 0.038 0.000 1.164 273 Y CB -0.109 38.306 38.460 -0.074 0.000 0.982 273 Y HN 0.147 nan 8.280 nan 0.000 0.515 274 L N -1.128 120.118 121.223 0.038 0.000 2.240 274 L HA -0.150 4.196 4.340 0.010 0.000 0.211 274 L C 2.153 179.032 176.870 0.014 0.000 1.106 274 L CA 1.085 55.901 54.840 -0.039 0.000 0.793 274 L CB -0.591 41.500 42.059 0.054 0.000 0.927 274 L HN 0.262 nan 8.230 nan 0.000 0.446 275 H N 0.517 119.591 119.070 0.006 0.000 2.457 275 H HA -0.033 4.529 4.556 0.010 0.000 0.294 275 H C 2.148 177.468 175.328 -0.014 0.000 1.064 275 H CA 1.065 57.111 56.048 -0.002 0.000 1.330 275 H CB 0.283 30.064 29.762 0.031 0.000 1.395 275 H HN 0.264 nan 8.280 nan 0.000 0.541 276 A N 0.766 123.639 122.820 0.089 0.000 2.121 276 A HA -0.112 4.214 4.320 0.010 0.000 0.218 276 A C 2.066 179.645 177.584 -0.008 0.000 1.154 276 A CA 0.977 53.082 52.037 0.113 0.000 0.679 276 A CB -0.300 18.820 19.000 0.199 0.000 0.795 276 A HN 0.410 nan 8.150 nan 0.000 0.458 277 K N 0.033 120.373 120.400 -0.100 0.000 2.360 277 K HA -0.178 4.148 4.320 0.010 0.000 0.201 277 K C 1.905 178.409 176.600 -0.160 0.000 1.046 277 K CA 1.124 57.343 56.287 -0.113 0.000 0.940 277 K CB -0.114 32.315 32.500 -0.117 0.000 0.748 277 K HN 0.547 nan 8.250 nan 0.000 0.465 278 K N 0.643 120.867 120.400 -0.293 0.000 2.074 278 K HA -0.188 4.138 4.320 0.010 0.000 0.209 278 K C 1.082 177.432 176.600 -0.417 0.000 1.048 278 K CA 1.587 57.604 56.287 -0.451 0.000 0.926 278 K CB -0.066 31.983 32.500 -0.751 0.000 0.713 278 K HN 0.251 nan 8.250 nan 0.000 0.444 279 Y N 0.261 120.514 120.300 -0.078 0.000 2.461 279 Y HA 0.109 4.665 4.550 0.010 0.000 0.277 279 Y C 0.204 176.080 175.900 -0.040 0.000 1.182 279 Y CA -0.854 57.213 58.100 -0.056 0.000 1.276 279 Y CB 0.406 38.839 38.460 -0.046 0.000 1.087 279 Y HN 0.001 nan 8.280 nan 0.000 0.519 280 L N 1.724 122.975 121.223 0.046 0.000 2.276 280 L HA 0.273 4.619 4.340 0.010 0.000 0.286 280 L C -0.023 176.849 176.870 0.003 0.000 1.061 280 L CA -0.729 54.125 54.840 0.025 0.000 0.807 280 L CB 0.539 42.595 42.059 -0.006 0.000 1.177 280 L HN -0.027 nan 8.230 nan 0.000 0.429 281 K N 6.168 126.574 120.400 0.008 0.000 2.469 281 K HA 0.152 4.478 4.320 0.010 0.000 0.274 281 K C -2.175 174.417 176.600 -0.015 0.000 0.983 281 K CA -1.241 55.044 56.287 -0.003 0.000 0.974 281 K CB -0.063 32.436 32.500 -0.003 0.000 0.913 281 K HN 0.500 nan 8.250 nan 0.000 0.493 282 P HA -0.044 nan 4.420 nan 0.000 0.268 282 P C -0.545 176.744 177.300 -0.018 0.000 1.205 282 P CA 0.202 63.290 63.100 -0.019 0.000 0.771 282 P CB 0.923 32.612 31.700 -0.018 0.000 0.858 283 S N -0.341 115.348 115.700 -0.018 0.000 3.382 283 S HA -0.140 4.336 4.470 0.010 0.000 0.293 283 S C 0.973 175.559 174.600 -0.023 0.000 1.262 283 S CA 1.059 59.248 58.200 -0.018 0.000 0.969 283 S CB -1.793 61.397 63.200 -0.017 0.000 1.136 283 S HN 1.007 nan 8.310 nan 0.000 0.635 284 G N 0.768 109.554 108.800 -0.024 0.000 2.651 284 G HA2 0.514 4.480 3.960 0.010 0.000 0.260 284 G HA3 0.514 4.480 3.960 0.010 0.000 0.260 284 G C -0.206 174.682 174.900 -0.020 0.000 1.216 284 G CA -0.101 44.980 45.100 -0.032 0.000 0.913 284 G HN 0.329 nan 8.290 nan 0.000 0.535 285 N N -1.265 117.417 118.700 -0.030 0.000 2.312 285 N HA 0.593 5.339 4.740 0.010 0.000 0.296 285 N C -0.871 174.689 175.510 0.083 0.000 1.193 285 N CA -0.613 52.452 53.050 0.024 0.000 0.773 285 N CB 1.828 40.311 38.487 -0.006 0.000 1.435 285 N HN 0.332 nan 8.380 nan 0.000 0.484 286 M N 1.534 121.266 119.600 0.220 0.000 2.465 286 M HA 0.441 4.927 4.480 0.010 0.000 0.316 286 M C -1.269 175.443 176.300 0.686 0.000 1.121 286 M CA -0.525 54.983 55.300 0.346 0.000 0.934 286 M CB 2.267 34.983 32.600 0.193 0.000 1.692 286 M HN 0.384 nan 8.290 nan 0.000 0.444 287 F N 4.054 124.260 119.950 0.426 0.000 2.513 287 F HA 0.419 4.951 4.527 0.010 0.000 0.358 287 F C -2.082 174.075 175.800 0.595 0.000 1.118 287 F CA -1.911 56.426 58.000 0.562 0.000 1.037 287 F CB 1.744 41.119 39.000 0.626 0.000 1.276 287 F HN 0.250 nan 8.300 nan 0.000 0.446 288 P HA 0.144 nan 4.420 nan 0.000 0.274 288 P C 0.053 177.509 177.300 0.260 0.000 1.231 288 P CA -0.158 62.819 63.100 -0.206 0.000 0.790 288 P CB 1.830 33.226 31.700 -0.507 0.000 0.951 289 T N 1.166 115.732 114.554 0.020 0.000 2.901 289 T HA 0.112 4.467 4.350 0.010 0.000 0.252 289 T C 1.110 175.820 174.700 0.017 0.000 1.035 289 T CA 1.169 63.337 62.100 0.114 0.000 1.142 289 T CB -0.415 68.436 68.868 -0.027 0.000 0.869 289 T HN 0.553 nan 8.240 nan 0.000 0.442 290 I N -1.812 118.606 120.570 -0.252 0.000 3.042 290 I HA 0.831 5.007 4.170 0.010 0.000 0.310 290 I C -0.476 175.294 176.117 -0.578 0.000 1.117 290 I CA -1.389 59.562 61.300 -0.581 0.000 1.003 290 I CB 2.036 39.814 38.000 -0.369 0.000 1.228 290 I HN 0.016 nan 8.210 nan 0.000 0.443 291 G N 1.305 109.682 108.800 -0.704 0.000 2.683 291 G HA2 0.575 4.541 3.960 0.010 0.000 0.299 291 G HA3 0.575 4.541 3.960 0.010 0.000 0.299 291 G C -1.768 173.051 174.900 -0.135 0.000 1.432 291 G CA -0.393 44.543 45.100 -0.272 0.000 0.978 291 G HN 0.562 nan 8.290 nan 0.000 0.513 292 D N 1.598 122.022 120.400 0.041 0.000 2.349 292 D HA 0.351 4.997 4.640 0.010 0.000 0.232 292 D C -0.118 176.228 176.300 0.077 0.000 1.071 292 D CA -0.120 53.905 54.000 0.042 0.000 0.832 292 D CB 2.217 43.105 40.800 0.146 0.000 1.086 292 D HN 0.096 nan 8.370 nan 0.000 0.504 293 V N 3.888 123.815 119.914 0.023 0.000 2.364 293 V HA 0.169 4.295 4.120 0.010 0.000 0.272 293 V C -0.102 175.891 176.094 -0.168 0.000 1.036 293 V CA -0.436 61.890 62.300 0.043 0.000 0.880 293 V CB 0.620 32.548 31.823 0.174 0.000 0.991 293 V HN 0.469 nan 8.190 nan 0.000 0.460 294 H N 4.927 123.803 119.070 -0.323 0.000 2.463 294 H HA 0.763 5.325 4.556 0.009 0.000 0.332 294 H C -0.250 174.659 175.328 -0.699 0.000 1.127 294 H CA -0.438 55.239 56.048 -0.618 0.000 1.238 294 H CB 1.349 30.391 29.762 -1.200 0.000 1.478 294 H HN 0.611 nan 8.280 nan 0.000 0.499 295 L N 0.374 121.424 121.223 -0.288 0.000 2.388 295 L HA 0.979 5.325 4.340 0.010 0.000 0.264 295 L C -0.893 175.983 176.870 0.009 0.000 0.998 295 L CA -1.298 53.462 54.840 -0.134 0.000 0.817 295 L CB 2.188 44.283 42.059 0.060 0.000 1.338 295 L HN 0.644 nan 8.230 nan 0.000 0.414 296 A N 2.123 124.904 122.820 -0.066 0.000 2.459 296 A HA 0.893 5.219 4.320 0.010 0.000 0.296 296 A C -2.957 174.433 177.584 -0.323 0.000 1.039 296 A CA -1.393 50.511 52.037 -0.221 0.000 0.698 296 A CB 1.823 20.914 19.000 0.152 0.000 1.261 296 A HN 0.503 nan 8.150 nan 0.000 0.405 297 P HA 0.491 nan 4.420 nan 0.000 0.271 297 P C -0.907 176.292 177.300 -0.169 0.000 1.218 297 P CA 0.226 63.063 63.100 -0.438 0.000 0.780 297 P CB 0.371 31.748 31.700 -0.537 0.000 0.901 298 F N -1.304 118.508 119.950 -0.229 0.000 2.599 298 F HA 0.706 5.239 4.527 0.010 0.000 0.311 298 F C -0.861 174.882 175.800 -0.095 0.000 1.076 298 F CA -1.098 56.784 58.000 -0.197 0.000 0.937 298 F CB 1.588 40.402 39.000 -0.310 0.000 1.282 298 F HN 0.170 nan 8.300 nan 0.000 0.460 299 T N 1.815 116.443 114.554 0.123 0.000 2.770 299 T HA 0.387 4.743 4.350 0.010 0.000 0.283 299 T C -1.700 173.211 174.700 0.352 0.000 0.988 299 T CA -0.204 62.020 62.100 0.208 0.000 0.957 299 T CB 0.334 69.259 68.868 0.096 0.000 0.930 299 T HN 0.770 nan 8.240 nan 0.000 0.443 300 D N 3.678 124.310 120.400 0.387 0.000 2.411 300 D HA 0.142 4.788 4.640 0.010 0.000 0.239 300 D C 0.766 176.910 176.300 -0.260 0.000 1.307 300 D CA -0.360 53.717 54.000 0.128 0.000 0.930 300 D CB 1.244 42.193 40.800 0.248 0.000 1.395 300 D HN 0.729 nan 8.370 nan 0.000 0.536 301 E N 1.290 121.347 120.200 -0.237 0.000 2.085 301 E HA -0.233 4.123 4.350 0.010 0.000 0.194 301 E C 1.179 177.739 176.600 -0.067 0.000 0.994 301 E CA 1.426 57.677 56.400 -0.248 0.000 0.801 301 E CB 0.439 30.147 29.700 0.013 0.000 0.743 301 E HN 0.477 nan 8.360 nan 0.000 0.453 302 Q N 0.024 119.817 119.800 -0.011 0.000 2.119 302 Q HA -0.153 4.192 4.340 0.010 0.000 0.201 302 Q C 2.240 178.262 176.000 0.035 0.000 0.972 302 Q CA 1.184 57.001 55.803 0.024 0.000 0.847 302 Q CB -0.085 28.669 28.738 0.027 0.000 0.903 302 Q HN 0.265 nan 8.270 nan 0.000 0.433 303 L N -0.597 120.651 121.223 0.043 0.000 2.109 303 L HA -0.141 4.205 4.340 0.010 0.000 0.207 303 L C 2.061 178.982 176.870 0.085 0.000 1.086 303 L CA 1.488 56.367 54.840 0.066 0.000 0.760 303 L CB -0.418 41.697 42.059 0.094 0.000 0.910 303 L HN 0.212 nan 8.230 nan 0.000 0.437 304 Y N 0.715 121.009 120.300 -0.011 0.000 2.070 304 Y HA -0.329 4.226 4.550 0.008 0.000 0.279 304 Y C 2.565 178.583 175.900 0.197 0.000 1.134 304 Y CA 2.702 60.871 58.100 0.115 0.000 1.113 304 Y CB -0.281 38.211 38.460 0.053 0.000 0.981 304 Y HN 0.339 nan 8.280 nan 0.000 0.487 305 M N -0.473 119.176 119.600 0.083 0.000 2.279 305 M HA -0.123 4.362 4.480 0.010 0.000 0.264 305 M C 1.922 178.214 176.300 -0.014 0.000 1.062 305 M CA 2.210 57.513 55.300 0.006 0.000 1.099 305 M CB -0.769 31.868 32.600 0.062 0.000 1.394 305 M HN 0.410 nan 8.290 nan 0.000 0.426 306 E N 0.757 120.940 120.200 -0.027 0.000 2.077 306 E HA -0.207 4.149 4.350 0.010 0.000 0.193 306 E C 2.212 178.706 176.600 -0.177 0.000 0.989 306 E CA 1.349 57.707 56.400 -0.070 0.000 0.800 306 E CB 0.082 29.760 29.700 -0.037 0.000 0.746 306 E HN 0.580 nan 8.360 nan 0.000 0.452 307 Q N -0.300 119.352 119.800 -0.248 0.000 2.049 307 Q HA -0.131 4.215 4.340 0.010 0.000 0.198 307 Q C 2.062 177.862 176.000 -0.333 0.000 0.971 307 Q CA 1.104 56.627 55.803 -0.467 0.000 0.833 307 Q CB -0.418 27.854 28.738 -0.777 0.000 0.896 307 Q HN 0.377 nan 8.270 nan 0.000 0.434 308 F N 1.607 121.433 119.950 -0.207 0.000 2.171 308 F HA -0.208 4.322 4.527 0.005 0.000 0.300 308 F C 2.439 178.175 175.800 -0.106 0.000 1.090 308 F CA 1.704 59.670 58.000 -0.057 0.000 1.293 308 F CB 0.132 39.013 39.000 -0.197 0.000 1.013 308 F HN 0.184 nan 8.300 nan 0.000 0.486 309 T N -2.899 111.711 114.554 0.093 0.000 3.055 309 T HA -0.060 4.296 4.350 0.010 0.000 0.265 309 T C 1.793 176.458 174.700 -0.058 0.000 1.111 309 T CA 0.605 62.728 62.100 0.039 0.000 1.118 309 T CB -0.219 68.656 68.868 0.010 0.000 0.909 309 T HN 0.211 nan 8.240 nan 0.000 0.501 310 K N 1.211 121.473 120.400 -0.230 0.000 2.031 310 K HA 0.228 4.553 4.320 0.010 0.000 0.205 310 K C 2.767 179.114 176.600 -0.423 0.000 1.049 310 K CA 1.053 57.091 56.287 -0.414 0.000 0.939 310 K CB -0.386 31.676 32.500 -0.731 0.000 0.717 310 K HN 0.408 nan 8.250 nan 0.000 0.438 311 A N 1.544 124.077 122.820 -0.478 0.000 2.019 311 A HA -0.190 4.136 4.320 0.010 0.000 0.219 311 A C 1.770 179.469 177.584 0.192 0.000 1.164 311 A CA 1.653 53.659 52.037 -0.050 0.000 0.644 311 A CB -0.581 18.395 19.000 -0.040 0.000 0.805 311 A HN 0.282 nan 8.150 nan 0.000 0.449 312 N N -1.256 117.528 118.700 0.139 0.000 2.364 312 N HA -0.129 4.616 4.740 0.010 0.000 0.183 312 N C 1.197 176.775 175.510 0.114 0.000 1.022 312 N CA 1.078 54.230 53.050 0.170 0.000 0.883 312 N CB -0.485 38.096 38.487 0.156 0.000 0.965 312 N HN 0.492 nan 8.380 nan 0.000 0.438 313 F N -0.417 119.495 119.950 -0.063 0.000 2.115 313 F HA -0.195 4.338 4.527 0.011 0.000 0.300 313 F C 1.045 176.669 175.800 -0.294 0.000 1.092 313 F CA 1.553 59.407 58.000 -0.244 0.000 1.245 313 F CB -0.401 38.363 39.000 -0.394 0.000 0.995 313 F HN 0.140 nan 8.300 nan 0.000 0.481 314 W N -1.598 119.711 121.300 0.014 0.000 3.180 314 W HA 0.103 4.767 4.660 0.007 0.000 0.254 314 W C 0.631 177.105 176.519 -0.075 0.000 1.318 314 W CA 0.727 58.035 57.345 -0.061 0.000 1.608 314 W CB -1.303 28.215 29.460 0.097 0.000 1.124 314 W HN 0.032 nan 8.180 nan 0.000 0.694 315 Y N 1.571 121.917 120.300 0.078 0.000 2.595 315 Y HA 0.689 5.245 4.550 0.010 0.000 0.336 315 Y C -0.085 175.780 175.900 -0.059 0.000 0.996 315 Y CA -0.966 57.159 58.100 0.042 0.000 1.260 315 Y CB -0.046 38.464 38.460 0.083 0.000 1.108 315 Y HN 0.113 nan 8.280 nan 0.000 0.509 316 Q N 5.166 124.915 119.800 -0.085 0.000 2.418 316 Q HA 0.174 4.519 4.340 0.010 0.000 0.240 316 Q C -2.464 173.503 176.000 -0.055 0.000 0.859 316 Q CA -1.747 53.984 55.803 -0.120 0.000 0.916 316 Q CB 3.405 31.966 28.738 -0.295 0.000 1.448 316 Q HN 0.540 nan 8.270 nan 0.000 0.439 317 P HA -0.026 nan 4.420 nan 0.000 0.231 317 P C 0.237 177.542 177.300 0.009 0.000 1.168 317 P CA 0.538 63.638 63.100 0.001 0.000 0.779 317 P CB 0.571 32.271 31.700 0.001 0.000 0.844 318 S N -0.722 114.982 115.700 0.007 0.000 2.479 318 S HA 0.345 4.821 4.470 0.010 0.000 0.169 318 S C -1.531 173.086 174.600 0.028 0.000 1.181 318 S CA -0.641 57.568 58.200 0.015 0.000 1.169 318 S CB -0.808 62.385 63.200 -0.012 0.000 1.384 318 S HN -0.096 nan 8.310 nan 0.000 0.412 319 F N 4.323 124.211 119.950 -0.102 0.000 2.371 319 F HA 0.463 4.996 4.527 0.010 0.000 0.363 319 F C 0.672 176.499 175.800 0.046 0.000 1.122 319 F CA -0.029 57.914 58.000 -0.093 0.000 1.129 319 F CB 0.052 38.951 39.000 -0.167 0.000 1.173 319 F HN 0.799 nan 8.300 nan 0.000 0.489 320 H N 3.443 122.243 119.070 -0.450 0.000 2.594 320 H HA -0.155 4.406 4.556 0.009 0.000 0.316 320 H C 1.342 176.604 175.328 -0.109 0.000 1.107 320 H CA 1.022 56.896 56.048 -0.290 0.000 1.133 320 H CB -1.234 28.328 29.762 -0.333 0.000 1.459 320 H HN 1.101 nan 8.280 nan 0.000 0.411 321 G N -1.797 106.992 108.800 -0.019 0.000 2.148 321 G HA2 -0.252 3.714 3.960 0.010 0.000 0.254 321 G HA3 -0.252 3.714 3.960 0.010 0.000 0.254 321 G C 0.067 174.996 174.900 0.048 0.000 0.981 321 G CA 0.187 45.295 45.100 0.013 0.000 0.670 321 G HN 0.606 nan 8.290 nan 0.000 0.528 322 V N 0.606 120.572 119.914 0.087 0.000 2.448 322 V HA 0.506 4.632 4.120 0.010 0.000 0.295 322 V C -0.236 175.916 176.094 0.096 0.000 1.025 322 V CA -1.175 61.190 62.300 0.108 0.000 0.859 322 V CB 1.970 33.887 31.823 0.158 0.000 0.988 322 V HN 0.274 nan 8.190 nan 0.000 0.431 323 D N 3.903 124.347 120.400 0.072 0.000 2.336 323 D HA 0.271 4.917 4.640 0.010 0.000 0.249 323 D C 0.617 176.962 176.300 0.076 0.000 1.213 323 D CA 0.035 54.069 54.000 0.056 0.000 0.870 323 D CB 1.466 42.294 40.800 0.047 0.000 1.076 323 D HN 0.495 nan 8.370 nan 0.000 0.483 324 L N 2.830 124.084 121.223 0.051 0.000 2.585 324 L HA 0.022 4.368 4.340 0.010 0.000 0.226 324 L C 2.329 179.298 176.870 0.164 0.000 1.113 324 L CA -0.180 54.737 54.840 0.128 0.000 0.876 324 L CB -0.125 41.920 42.059 -0.023 0.000 1.072 324 L HN 0.295 nan 8.230 nan 0.000 0.468 325 S N 1.059 116.811 115.700 0.087 0.000 2.407 325 S HA -0.269 4.207 4.470 0.010 0.000 0.235 325 S C 2.108 176.765 174.600 0.095 0.000 1.036 325 S CA 1.646 59.895 58.200 0.083 0.000 1.013 325 S CB 0.018 63.249 63.200 0.051 0.000 0.820 325 S HN 0.521 nan 8.310 nan 0.000 0.476 326 A N 0.276 123.149 122.820 0.088 0.000 2.066 326 A HA 0.223 4.548 4.320 0.010 0.000 0.218 326 A C 1.956 179.572 177.584 0.055 0.000 1.157 326 A CA 0.724 52.799 52.037 0.064 0.000 0.670 326 A CB -0.348 18.684 19.000 0.053 0.000 0.804 326 A HN 0.582 nan 8.150 nan 0.000 0.453 327 L N -0.890 120.387 121.223 0.089 0.000 2.567 327 L HA 0.067 4.412 4.340 0.010 0.000 0.225 327 L C 1.753 178.625 176.870 0.004 0.000 1.119 327 L CA 0.028 54.869 54.840 0.002 0.000 0.871 327 L CB -0.346 41.671 42.059 -0.070 0.000 1.036 327 L HN 0.477 nan 8.230 nan 0.000 0.459 328 R N 0.561 121.135 120.500 0.122 0.000 2.449 328 R HA 0.440 4.786 4.340 0.010 0.000 0.296 328 R C 1.065 177.396 176.300 0.051 0.000 1.047 328 R CA 0.591 56.768 56.100 0.129 0.000 1.018 328 R CB -0.502 29.893 30.300 0.158 0.000 0.962 328 R HN 0.419 nan 8.270 nan 0.000 0.428 329 G N 0.202 109.014 108.800 0.020 0.000 2.491 329 G HA2 -0.045 3.920 3.960 0.010 0.000 0.203 329 G HA3 -0.045 3.920 3.960 0.010 0.000 0.203 329 G C 1.547 176.427 174.900 -0.035 0.000 1.052 329 G CA 0.828 45.924 45.100 -0.006 0.000 0.675 329 G HN 1.733 nan 8.290 nan 0.000 0.504 330 A N 0.924 123.703 122.820 -0.068 0.000 1.897 330 A HA 0.589 4.915 4.320 0.010 0.000 0.215 330 A C 2.779 180.271 177.584 -0.153 0.000 1.181 330 A CA 2.787 54.753 52.037 -0.118 0.000 0.620 330 A CB -0.827 18.074 19.000 -0.166 0.000 0.821 330 A HN 1.753 nan 8.150 nan 0.000 0.443 331 A N -0.332 122.383 122.820 -0.175 0.000 1.841 331 A HA 0.013 4.338 4.320 0.010 0.000 0.214 331 A C 2.201 179.845 177.584 0.100 0.000 1.195 331 A CA 1.762 53.722 52.037 -0.128 0.000 0.611 331 A CB -1.135 17.817 19.000 -0.081 0.000 0.835 331 A HN 0.403 nan 8.150 nan 0.000 0.443 332 V N 0.811 120.780 119.914 0.092 0.000 2.282 332 V HA -0.328 3.797 4.120 0.010 0.000 0.249 332 V C 2.221 178.391 176.094 0.126 0.000 1.057 332 V CA 2.592 64.934 62.300 0.070 0.000 1.032 332 V CB -1.113 30.617 31.823 -0.155 0.000 0.645 332 V HN 0.535 nan 8.190 nan 0.000 0.447 333 D N -0.490 119.932 120.400 0.037 0.000 2.104 333 D HA -0.198 4.448 4.640 0.010 0.000 0.194 333 D C 2.233 178.565 176.300 0.053 0.000 0.994 333 D CA 1.663 55.689 54.000 0.043 0.000 0.830 333 D CB -0.169 40.630 40.800 -0.003 0.000 0.959 333 D HN 0.607 nan 8.370 nan 0.000 0.452 334 E N -0.810 119.375 120.200 -0.025 0.000 2.031 334 E HA -0.207 4.149 4.350 0.010 0.000 0.193 334 E C 1.985 178.518 176.600 -0.112 0.000 0.994 334 E CA 0.892 57.221 56.400 -0.118 0.000 0.800 334 E CB -0.176 29.362 29.700 -0.270 0.000 0.752 334 E HN 0.416 nan 8.360 nan 0.000 0.447 335 Y N -0.895 119.383 120.300 -0.037 0.000 2.181 335 Y HA -0.194 4.360 4.550 0.007 0.000 0.288 335 Y C 1.967 177.748 175.900 -0.197 0.000 1.146 335 Y CA 1.201 59.217 58.100 -0.141 0.000 1.164 335 Y CB -0.082 38.267 38.460 -0.185 0.000 0.982 335 Y HN 0.113 nan 8.280 nan 0.000 0.515 336 F N -0.864 119.120 119.950 0.057 0.000 2.780 336 F HA 0.025 4.559 4.527 0.013 0.000 0.299 336 F C 1.998 177.835 175.800 0.062 0.000 1.146 336 F CA 0.553 58.583 58.000 0.051 0.000 1.428 336 F CB -0.140 38.882 39.000 0.037 0.000 1.115 336 F HN -0.120 nan 8.300 nan 0.000 0.583 337 R N 0.504 121.100 120.500 0.160 0.000 2.153 337 R HA -0.037 4.309 4.340 0.010 0.000 0.218 337 R C 0.676 177.020 176.300 0.072 0.000 1.072 337 R CA 0.414 56.578 56.100 0.107 0.000 0.990 337 R CB -0.250 30.085 30.300 0.058 0.000 0.889 337 R HN 0.390 nan 8.270 nan 0.000 0.452 338 Q N 2.476 122.292 119.800 0.028 0.000 2.288 338 Q HA 0.292 4.638 4.340 0.010 0.000 0.258 338 Q C -2.423 173.602 176.000 0.042 0.000 0.957 338 Q CA -2.279 53.535 55.803 0.018 0.000 0.919 338 Q CB 0.900 29.627 28.738 -0.019 0.000 1.185 338 Q HN -0.086 nan 8.270 nan 0.000 0.408 339 P HA 0.040 nan 4.420 nan 0.000 0.275 339 P C -0.624 176.700 177.300 0.041 0.000 1.228 339 P CA -0.409 62.728 63.100 0.063 0.000 0.786 339 P CB 1.003 32.749 31.700 0.076 0.000 0.927 340 V N 3.549 123.496 119.914 0.055 0.000 2.334 340 V HA 0.092 4.217 4.120 0.010 0.000 0.267 340 V C 0.528 176.576 176.094 -0.076 0.000 1.040 340 V CA -0.589 61.738 62.300 0.045 0.000 0.866 340 V CB 1.054 32.942 31.823 0.108 0.000 1.019 340 V HN 0.245 nan 8.190 nan 0.000 0.468 341 V N 4.888 124.670 119.914 -0.220 0.000 2.389 341 V HA 0.512 4.638 4.120 0.010 0.000 0.264 341 V C -0.131 175.784 176.094 -0.299 0.000 1.049 341 V CA 0.242 62.382 62.300 -0.267 0.000 0.932 341 V CB 0.839 32.400 31.823 -0.437 0.000 1.011 341 V HN 0.938 nan 8.190 nan 0.000 0.475 342 D N 1.747 122.049 120.400 -0.164 0.000 2.694 342 D HA 0.338 4.984 4.640 0.010 0.000 0.260 342 D C -0.699 175.600 176.300 -0.001 0.000 1.250 342 D CA -0.299 53.618 54.000 -0.140 0.000 0.763 342 D CB 2.572 43.328 40.800 -0.073 0.000 1.311 342 D HN 0.475 nan 8.370 nan 0.000 0.420 343 T N 0.010 114.566 114.554 0.003 0.000 2.948 343 T HA 0.861 5.216 4.350 0.010 0.000 0.285 343 T C -0.921 173.702 174.700 -0.128 0.000 1.019 343 T CA -0.389 61.601 62.100 -0.183 0.000 1.013 343 T CB 0.369 69.167 68.868 -0.116 0.000 1.117 343 T HN 0.282 nan 8.240 nan 0.000 0.533 344 F N -0.102 119.801 119.950 -0.078 0.000 2.686 344 F HA 0.609 5.142 4.527 0.010 0.000 0.311 344 F C -0.829 174.914 175.800 -0.094 0.000 1.128 344 F CA -1.515 56.430 58.000 -0.092 0.000 0.946 344 F CB 0.582 39.502 39.000 -0.133 0.000 1.336 344 F HN 0.349 nan 8.300 nan 0.000 0.457 345 D N 2.178 122.695 120.400 0.195 0.000 2.389 345 D HA 0.127 4.773 4.640 0.010 0.000 0.247 345 D C 1.504 177.917 176.300 0.190 0.000 1.128 345 D CA -0.327 53.738 54.000 0.108 0.000 0.884 345 D CB 1.081 41.917 40.800 0.061 0.000 1.194 345 D HN 0.650 nan 8.370 nan 0.000 0.441 346 I N 1.480 122.107 120.570 0.094 0.000 2.916 346 I HA -0.151 4.025 4.170 0.010 0.000 0.267 346 I C 1.920 178.074 176.117 0.061 0.000 1.263 346 I CA 0.910 62.266 61.300 0.093 0.000 1.471 346 I CB -1.703 36.297 38.000 0.001 0.000 1.089 346 I HN 0.330 nan 8.210 nan 0.000 0.468 347 R N 2.840 123.362 120.500 0.036 0.000 2.152 347 R HA -0.048 4.298 4.340 0.010 0.000 0.232 347 R C 2.198 178.486 176.300 -0.020 0.000 1.117 347 R CA 1.861 57.958 56.100 -0.004 0.000 0.981 347 R CB -1.694 28.599 30.300 -0.011 0.000 0.870 347 R HN 0.866 nan 8.270 nan 0.000 0.451 348 I N -2.262 118.313 120.570 0.009 0.000 3.111 348 I HA 0.191 4.367 4.170 0.010 0.000 0.272 348 I C -0.110 176.007 176.117 -0.000 0.000 1.268 348 I CA -0.210 61.087 61.300 -0.005 0.000 1.467 348 I CB 0.062 38.042 38.000 -0.033 0.000 1.087 348 I HN 0.043 nan 8.210 nan 0.000 0.467 349 L N 2.092 123.323 121.223 0.012 0.000 2.418 349 L HA 0.191 4.537 4.340 0.010 0.000 0.274 349 L C 0.880 177.777 176.870 0.045 0.000 1.135 349 L CA 0.539 55.406 54.840 0.046 0.000 0.870 349 L CB 0.970 43.097 42.059 0.113 0.000 1.154 349 L HN 0.332 nan 8.230 nan 0.000 0.462 350 M N 3.102 122.712 119.600 0.017 0.000 2.428 350 M HA 0.385 4.871 4.480 0.010 0.000 0.239 350 M C 0.188 176.525 176.300 0.062 0.000 1.121 350 M CA 0.121 55.447 55.300 0.044 0.000 1.019 350 M CB -0.342 32.242 32.600 -0.027 0.000 1.485 350 M HN 0.625 nan 8.290 nan 0.000 0.484 351 A N -0.032 122.811 122.820 0.038 0.000 2.599 351 A HA 0.455 4.781 4.320 0.010 0.000 0.294 351 A C -0.606 177.054 177.584 0.126 0.000 1.055 351 A CA -0.868 51.215 52.037 0.078 0.000 0.683 351 A CB 1.422 20.451 19.000 0.048 0.000 1.278 351 A HN 0.019 nan 8.150 nan 0.000 0.412 352 K N 1.434 121.946 120.400 0.187 0.000 2.448 352 K HA 0.249 4.574 4.320 0.010 0.000 0.278 352 K C 0.822 177.600 176.600 0.296 0.000 1.009 352 K CA 0.701 57.120 56.287 0.219 0.000 0.995 352 K CB 0.518 33.128 32.500 0.184 0.000 0.917 352 K HN 1.062 nan 8.250 nan 0.000 0.481 353 S N 1.645 117.537 115.700 0.321 0.000 2.573 353 S HA 0.153 4.629 4.470 0.010 0.000 0.277 353 S C 0.522 175.319 174.600 0.330 0.000 1.346 353 S CA -0.754 57.647 58.200 0.335 0.000 1.034 353 S CB 0.747 64.124 63.200 0.294 0.000 0.879 353 S HN 0.394 nan 8.310 nan 0.000 0.528 354 V N -0.555 119.551 119.914 0.320 0.000 2.966 354 V HA 0.714 4.840 4.120 0.010 0.000 0.317 354 V C -0.271 175.821 176.094 -0.004 0.000 1.070 354 V CA -1.060 61.325 62.300 0.142 0.000 1.008 354 V CB 1.408 33.254 31.823 0.038 0.000 1.070 354 V HN 1.072 nan 8.190 nan 0.000 0.457 355 K N 1.860 122.217 120.400 -0.072 0.000 2.426 355 K HA 0.415 4.741 4.320 0.010 0.000 0.254 355 K C -2.304 174.262 176.600 -0.057 0.000 0.936 355 K CA -0.638 55.503 56.287 -0.243 0.000 0.801 355 K CB 1.989 34.313 32.500 -0.293 0.000 1.139 355 K HN 0.942 nan 8.250 nan 0.000 0.424 356 Y N 2.611 122.812 120.300 -0.164 0.000 2.345 356 Y HA 0.281 4.838 4.550 0.011 0.000 0.331 356 Y C -0.946 174.923 175.900 -0.051 0.000 0.959 356 Y CA -0.357 57.705 58.100 -0.064 0.000 1.204 356 Y CB 1.588 40.050 38.460 0.003 0.000 1.135 356 Y HN 0.453 nan 8.280 nan 0.000 0.477 357 T N 6.247 120.497 114.554 -0.507 0.000 2.767 357 T HA 0.421 4.776 4.350 0.010 0.000 0.288 357 T C -0.783 173.606 174.700 -0.518 0.000 0.963 357 T CA -0.486 61.380 62.100 -0.390 0.000 1.019 357 T CB 0.826 69.539 68.868 -0.258 0.000 0.923 357 T HN 0.386 nan 8.240 nan 0.000 0.468 358 V N 4.890 124.599 119.914 -0.341 0.000 2.334 358 V HA 0.350 4.475 4.120 0.010 0.000 0.281 358 V C 0.227 176.014 176.094 -0.513 0.000 1.016 358 V CA -1.089 61.042 62.300 -0.281 0.000 0.832 358 V CB 1.250 33.098 31.823 0.042 0.000 0.999 358 V HN 0.758 nan 8.190 nan 0.000 0.439 359 N N 3.993 122.478 118.700 -0.358 0.000 2.414 359 N HA 0.250 4.996 4.740 0.010 0.000 0.256 359 N C 0.432 175.811 175.510 -0.218 0.000 1.029 359 N CA -0.291 52.551 53.050 -0.346 0.000 0.948 359 N CB 0.939 39.314 38.487 -0.186 0.000 1.102 359 N HN 0.412 nan 8.380 nan 0.000 0.496 360 F N 2.323 122.270 119.950 -0.004 0.000 2.407 360 F HA 0.014 4.546 4.527 0.009 0.000 0.299 360 F C 1.851 177.610 175.800 -0.069 0.000 1.097 360 F CA 0.022 58.014 58.000 -0.013 0.000 1.422 360 F CB -0.288 38.734 39.000 0.037 0.000 1.067 360 F HN 0.421 nan 8.300 nan 0.000 0.539 361 L N -0.182 121.096 121.223 0.093 0.000 2.217 361 L HA -0.080 4.266 4.340 0.010 0.000 0.211 361 L C 1.909 178.782 176.870 0.004 0.000 1.107 361 L CA 1.819 56.680 54.840 0.034 0.000 0.783 361 L CB -0.473 41.600 42.059 0.023 0.000 0.919 361 L HN 0.129 nan 8.230 nan 0.000 0.442 362 E N -1.523 118.676 120.200 -0.002 0.000 2.364 362 E HA 0.289 4.645 4.350 0.010 0.000 0.203 362 E C 0.712 177.310 176.600 -0.003 0.000 0.888 362 E CA 0.306 56.699 56.400 -0.013 0.000 0.989 362 E CB 0.381 30.065 29.700 -0.028 0.000 0.985 362 E HN 0.362 nan 8.360 nan 0.000 0.499 363 A N 1.805 124.636 122.820 0.019 0.000 2.540 363 A HA 0.382 4.708 4.320 0.010 0.000 0.239 363 A C 0.315 177.921 177.584 0.037 0.000 1.061 363 A CA 0.503 52.564 52.037 0.041 0.000 0.758 363 A CB 0.025 19.084 19.000 0.099 0.000 0.991 363 A HN 0.171 nan 8.150 nan 0.000 0.502 364 K N 1.976 122.387 120.400 0.018 0.000 2.090 364 K HA 0.500 4.826 4.320 0.010 0.000 0.250 364 K C 0.026 176.634 176.600 0.012 0.000 1.004 364 K CA -0.020 56.268 56.287 0.002 0.000 0.919 364 K CB 0.321 32.811 32.500 -0.017 0.000 1.045 364 K HN 0.915 nan 8.250 nan 0.000 0.471 365 E N -0.156 120.049 120.200 0.008 0.000 2.229 365 E HA 0.485 4.840 4.350 0.010 0.000 0.283 365 E C 0.506 177.068 176.600 -0.063 0.000 1.030 365 E CA 0.446 56.851 56.400 0.008 0.000 0.836 365 E CB 0.858 30.596 29.700 0.063 0.000 1.068 365 E HN 0.723 nan 8.360 nan 0.000 0.401 366 G N 3.148 111.847 108.800 -0.168 0.000 2.861 366 G HA2 0.042 4.008 3.960 0.010 0.000 0.140 366 G HA3 0.042 4.008 3.960 0.010 0.000 0.140 366 G C 0.362 174.955 174.900 -0.511 0.000 1.440 366 G CA 0.775 45.750 45.100 -0.208 0.000 0.907 366 G HN 0.696 nan 8.290 nan 0.000 0.686 367 D N -1.707 118.487 120.400 -0.344 0.000 2.582 367 D HA -0.142 4.504 4.640 0.010 0.000 0.224 367 D C 1.004 177.291 176.300 -0.022 0.000 0.582 367 D CA 0.246 54.185 54.000 -0.102 0.000 0.914 367 D CB -0.887 39.874 40.800 -0.065 0.000 1.518 367 D HN 0.227 nan 8.370 nan 0.000 0.690 368 L N 1.427 122.643 121.223 -0.012 0.000 2.685 368 L HA 0.261 4.607 4.340 0.010 0.000 0.233 368 L C 1.551 178.590 176.870 0.280 0.000 1.173 368 L CA 0.063 54.978 54.840 0.126 0.000 0.961 368 L CB -0.287 41.909 42.059 0.228 0.000 1.217 368 L HN 0.196 nan 8.230 nan 0.000 0.478 369 H N -1.244 117.884 119.070 0.096 0.000 2.525 369 H HA 0.048 4.610 4.556 0.010 0.000 0.275 369 H C 2.150 177.531 175.328 0.089 0.000 0.984 369 H CA 0.195 56.287 56.048 0.073 0.000 1.264 369 H CB 0.905 30.682 29.762 0.025 0.000 1.432 369 H HN 0.240 nan 8.280 nan 0.000 0.549 370 R N 0.738 121.341 120.500 0.171 0.000 2.076 370 R HA 0.213 4.559 4.340 0.010 0.000 0.203 370 R C 0.498 176.799 176.300 0.001 0.000 1.229 370 R CA 0.930 57.081 56.100 0.086 0.000 1.094 370 R CB 0.291 30.623 30.300 0.053 0.000 0.991 370 R HN 0.085 nan 8.270 nan 0.000 0.471 371 I N 2.893 123.428 120.570 -0.058 0.000 7.576 371 I HA -0.231 3.944 4.170 0.010 0.000 0.126 371 I C -0.435 175.536 176.117 -0.242 0.000 1.681 371 I CA 1.248 62.430 61.300 -0.198 0.000 2.287 371 I CB -1.668 36.053 38.000 -0.465 0.000 3.377 371 I HN 0.464 nan 8.210 nan 0.000 0.239 372 E N 5.275 125.354 120.200 -0.203 0.000 2.109 372 E HA 0.731 5.086 4.350 0.010 0.000 0.278 372 E C -0.363 176.022 176.600 -0.358 0.000 0.954 372 E CA -0.689 55.592 56.400 -0.198 0.000 0.779 372 E CB 0.832 30.478 29.700 -0.090 0.000 1.093 372 E HN 0.786 nan 8.360 nan 0.000 0.401 373 I N 7.682 128.032 120.570 -0.365 0.000 2.371 373 I HA 0.282 4.458 4.170 0.010 0.000 0.282 373 I C -2.129 173.927 176.117 -0.102 0.000 1.031 373 I CA -2.193 58.877 61.300 -0.382 0.000 1.180 373 I CB 1.063 38.828 38.000 -0.392 0.000 1.336 373 I HN 0.288 nan 8.210 nan 0.000 0.467 374 P HA 0.289 nan 4.420 nan 0.000 0.277 374 P C -1.077 176.168 177.300 -0.092 0.000 1.240 374 P CA -0.037 62.964 63.100 -0.166 0.000 0.798 374 P CB 0.773 32.392 31.700 -0.135 0.000 0.979 375 F N -1.306 118.521 119.950 -0.206 0.000 2.588 375 F HA 0.722 5.254 4.527 0.008 0.000 0.310 375 F C -0.590 174.928 175.800 -0.471 0.000 1.082 375 F CA -1.203 56.544 58.000 -0.423 0.000 0.929 375 F CB 2.450 41.096 39.000 -0.590 0.000 1.254 375 F HN 0.131 nan 8.300 nan 0.000 0.455 376 K N 3.644 123.811 120.400 -0.389 0.000 2.764 376 K HA 0.373 4.699 4.320 0.010 0.000 0.239 376 K C -2.133 174.300 176.600 -0.277 0.000 1.048 376 K CA -0.379 55.736 56.287 -0.286 0.000 1.057 376 K CB 0.670 33.057 32.500 -0.188 0.000 1.251 376 K HN 0.628 nan 8.250 nan 0.000 0.524 377 F N 1.690 121.690 119.950 0.083 0.000 2.384 377 F HA 0.300 4.832 4.527 0.009 0.000 0.338 377 F C 0.630 176.380 175.800 -0.083 0.000 1.103 377 F CA -0.343 57.692 58.000 0.059 0.000 1.157 377 F CB 0.646 39.696 39.000 0.085 0.000 1.167 377 F HN 0.373 nan 8.300 nan 0.000 0.529 378 H N 2.892 122.109 119.070 0.245 0.000 2.519 378 H HA 0.242 4.804 4.556 0.010 0.000 0.316 378 H C 0.832 176.223 175.328 0.107 0.000 1.065 378 H CA -0.471 55.656 56.048 0.132 0.000 1.264 378 H CB 1.119 30.931 29.762 0.085 0.000 1.413 378 H HN 0.511 nan 8.280 nan 0.000 0.465 379 M N 2.709 122.394 119.600 0.141 0.000 2.394 379 M HA -0.088 4.398 4.480 0.010 0.000 0.264 379 M C 1.029 177.343 176.300 0.022 0.000 1.073 379 M CA 0.678 56.015 55.300 0.062 0.000 1.111 379 M CB -0.514 32.086 32.600 0.000 0.000 1.401 379 M HN 0.746 nan 8.290 nan 0.000 0.448 380 L N -1.461 119.750 121.223 -0.019 0.000 4.749 380 L HA -0.349 3.997 4.340 0.010 0.000 0.383 380 L C 0.264 176.868 176.870 -0.444 0.000 0.807 380 L CA 1.937 56.669 54.840 -0.180 0.000 2.464 380 L CB -1.334 40.664 42.059 -0.102 0.000 0.940 380 L HN 0.406 nan 8.230 nan 0.000 0.659 381 H N -1.518 117.544 119.070 -0.015 0.000 2.806 381 H HA 0.597 5.159 4.556 0.009 0.000 0.367 381 H C -0.215 175.064 175.328 -0.083 0.000 1.136 381 H CA -0.262 55.767 56.048 -0.031 0.000 1.178 381 H CB 1.735 31.485 29.762 -0.020 0.000 1.718 381 H HN 0.012 nan 8.280 nan 0.000 0.540 382 S N 0.786 116.505 115.700 0.033 0.000 2.601 382 S HA 0.634 5.110 4.470 0.010 0.000 0.271 382 S C 0.803 175.339 174.600 -0.107 0.000 1.305 382 S CA 0.314 58.450 58.200 -0.106 0.000 1.022 382 S CB 1.596 64.780 63.200 -0.027 0.000 0.940 382 S HN 0.983 nan 8.310 nan 0.000 0.525 383 G N 0.613 109.214 108.800 -0.332 0.000 2.302 383 G HA2 0.173 4.139 3.960 0.010 0.000 0.276 383 G HA3 0.173 4.139 3.960 0.010 0.000 0.276 383 G C -2.183 172.593 174.900 -0.207 0.000 1.316 383 G CA -1.101 43.929 45.100 -0.116 0.000 0.988 383 G HN 0.548 nan 8.290 nan 0.000 0.479 384 L N 0.711 121.877 121.223 -0.094 0.000 2.264 384 L HA 0.568 4.913 4.340 0.010 0.000 0.289 384 L C 0.550 177.170 176.870 -0.416 0.000 1.044 384 L CA -0.585 54.111 54.840 -0.240 0.000 0.807 384 L CB 1.613 43.470 42.059 -0.336 0.000 1.192 384 L HN 0.410 nan 8.230 nan 0.000 0.425 385 V N 3.924 123.636 119.914 -0.337 0.000 2.389 385 V HA 0.068 4.194 4.120 0.010 0.000 0.264 385 V C 0.766 176.628 176.094 -0.388 0.000 1.049 385 V CA -0.131 61.980 62.300 -0.314 0.000 0.932 385 V CB 0.345 32.093 31.823 -0.124 0.000 1.011 385 V HN 0.738 nan 8.190 nan 0.000 0.475 386 H N 2.939 121.711 119.070 -0.496 0.000 2.551 386 H HA 0.435 4.996 4.556 0.009 0.000 0.266 386 H C 1.147 175.911 175.328 -0.940 0.000 0.964 386 H CA 0.838 56.559 56.048 -0.544 0.000 1.180 386 H CB 0.707 30.240 29.762 -0.381 0.000 1.408 386 H HN 0.844 nan 8.280 nan 0.000 0.563 387 G N -0.779 107.133 108.800 -1.480 0.000 2.336 387 G HA2 0.257 4.223 3.960 0.010 0.000 0.286 387 G HA3 0.257 4.223 3.960 0.010 0.000 0.286 387 G C -1.909 172.410 174.900 -0.968 0.000 1.269 387 G CA -1.001 43.070 45.100 -1.715 0.000 0.873 387 G HN 0.014 nan 8.290 nan 0.000 0.494 388 L N 0.704 121.729 121.223 -0.331 0.000 2.341 388 L HA 0.736 5.081 4.340 0.010 0.000 0.278 388 L C 0.528 177.553 176.870 0.259 0.000 1.005 388 L CA -0.974 53.875 54.840 0.016 0.000 0.818 388 L CB 1.925 43.951 42.059 -0.054 0.000 1.259 388 L HN 0.845 nan 8.230 nan 0.000 0.418 389 A N 2.559 125.530 122.820 0.252 0.000 2.290 389 A HA 0.845 5.171 4.320 0.010 0.000 0.310 389 A C -0.461 177.287 177.584 0.274 0.000 1.202 389 A CA -0.250 51.919 52.037 0.220 0.000 0.837 389 A CB 0.468 19.569 19.000 0.168 0.000 1.139 389 A HN 0.599 nan 8.150 nan 0.000 0.509 390 F N 1.109 121.256 119.950 0.329 0.000 2.532 390 F HA 0.802 5.335 4.527 0.010 0.000 0.321 390 F C -0.816 175.260 175.800 0.460 0.000 1.089 390 F CA -1.153 56.990 58.000 0.239 0.000 0.926 390 F CB 0.403 39.518 39.000 0.192 0.000 1.168 390 F HN 1.311 nan 8.300 nan 0.000 0.459 391 W N 2.773 124.220 121.300 0.246 0.000 3.066 391 W HA 0.767 5.432 4.660 0.009 0.000 0.330 391 W C -1.910 174.765 176.519 0.260 0.000 1.253 391 W CA -2.620 54.839 57.345 0.189 0.000 1.187 391 W CB 0.829 30.317 29.460 0.047 0.000 1.434 391 W HN 1.164 nan 8.180 nan 0.000 0.572 392 F N 0.785 120.907 119.950 0.286 0.000 2.540 392 F HA 0.713 5.246 4.527 0.009 0.000 0.317 392 F C -0.849 175.067 175.800 0.192 0.000 1.104 392 F CA -1.147 56.938 58.000 0.141 0.000 0.913 392 F CB 1.675 40.637 39.000 -0.062 0.000 1.170 392 F HN 0.188 nan 8.300 nan 0.000 0.450 393 D N 2.517 123.136 120.400 0.364 0.000 2.185 393 D HA 0.532 5.178 4.640 0.010 0.000 0.247 393 D C -1.075 175.437 176.300 0.353 0.000 1.027 393 D CA -0.356 53.843 54.000 0.331 0.000 0.861 393 D CB 2.767 43.823 40.800 0.427 0.000 1.202 393 D HN 0.522 nan 8.370 nan 0.000 0.453 394 V N 0.883 120.929 119.914 0.221 0.000 2.656 394 V HA 0.705 4.831 4.120 0.010 0.000 0.307 394 V C -0.944 174.905 176.094 -0.408 0.000 1.051 394 V CA -0.542 61.729 62.300 -0.049 0.000 0.893 394 V CB 1.804 33.591 31.823 -0.060 0.000 0.999 394 V HN 0.723 nan 8.190 nan 0.000 0.426 395 A N 5.447 127.823 122.820 -0.741 0.000 2.337 395 A HA 0.875 5.201 4.320 0.010 0.000 0.329 395 A C -1.186 175.751 177.584 -1.078 0.000 1.146 395 A CA -0.396 50.948 52.037 -1.155 0.000 0.800 395 A CB 0.874 18.869 19.000 -1.675 0.000 1.220 395 A HN 0.699 nan 8.150 nan 0.000 0.472 396 F N 2.335 121.848 119.950 -0.728 0.000 2.293 396 F HA 0.374 4.907 4.527 0.010 0.000 0.370 396 F C 0.110 175.480 175.800 -0.717 0.000 1.090 396 F CA -0.180 57.250 58.000 -0.951 0.000 1.133 396 F CB 0.990 39.258 39.000 -1.221 0.000 1.360 396 F HN 0.346 nan 8.300 nan 0.000 0.489 397 I N 3.535 123.909 120.570 -0.328 0.000 2.227 397 I HA 0.225 4.401 4.170 0.010 0.000 0.297 397 I C 1.071 177.283 176.117 0.159 0.000 1.173 397 I CA -0.049 61.190 61.300 -0.103 0.000 1.356 397 I CB -0.333 37.609 38.000 -0.096 0.000 1.485 397 I HN 0.669 nan 8.210 nan 0.000 0.604 398 G N 2.600 111.546 108.800 0.243 0.000 2.525 398 G HA2 0.207 4.173 3.960 0.010 0.000 0.287 398 G HA3 0.207 4.173 3.960 0.010 0.000 0.287 398 G C 0.707 175.711 174.900 0.172 0.000 1.350 398 G CA -0.364 44.983 45.100 0.412 0.000 1.039 398 G HN 0.438 nan 8.290 nan 0.000 0.513 399 S N -0.825 114.941 115.700 0.110 0.000 2.406 399 S HA -0.037 4.439 4.470 0.010 0.000 0.224 399 S C 2.337 176.954 174.600 0.028 0.000 1.030 399 S CA 0.641 58.864 58.200 0.039 0.000 0.958 399 S CB -0.184 63.011 63.200 -0.008 0.000 0.811 399 S HN 0.406 nan 8.310 nan 0.000 0.489 400 I N 1.458 122.043 120.570 0.025 0.000 2.339 400 I HA 0.104 4.279 4.170 0.010 0.000 0.245 400 I C 0.864 177.007 176.117 0.043 0.000 1.096 400 I CA 0.722 62.032 61.300 0.016 0.000 1.408 400 I CB -0.016 37.975 38.000 -0.014 0.000 1.092 400 I HN 0.340 nan 8.210 nan 0.000 0.423 401 M N -2.647 116.991 119.600 0.064 0.000 2.682 401 M HA 0.452 4.938 4.480 0.010 0.000 0.272 401 M C -1.128 175.203 176.300 0.052 0.000 1.232 401 M CA -0.716 54.620 55.300 0.061 0.000 0.849 401 M CB 1.735 34.371 32.600 0.061 0.000 1.695 401 M HN -0.386 nan 8.290 nan 0.000 0.481 402 T N 1.826 116.398 114.554 0.029 0.000 2.799 402 T HA 0.620 4.976 4.350 0.010 0.000 0.286 402 T C -0.683 173.989 174.700 -0.046 0.000 0.973 402 T CA -0.443 61.620 62.100 -0.062 0.000 1.035 402 T CB 1.299 70.117 68.868 -0.083 0.000 0.932 402 T HN 0.457 nan 8.240 nan 0.000 0.469 403 V N 3.824 123.665 119.914 -0.120 0.000 2.448 403 V HA 0.439 4.564 4.120 0.010 0.000 0.295 403 V C -0.975 175.082 176.094 -0.061 0.000 1.025 403 V CA -1.078 61.217 62.300 -0.008 0.000 0.859 403 V CB 1.457 33.278 31.823 -0.003 0.000 0.988 403 V HN 0.858 nan 8.190 nan 0.000 0.431 404 W N 4.833 126.163 121.300 0.050 0.000 2.433 404 W HA 0.647 5.313 4.660 0.009 0.000 0.315 404 W C -0.362 176.179 176.519 0.036 0.000 1.087 404 W CA -0.590 56.765 57.345 0.018 0.000 1.205 404 W CB 1.436 30.892 29.460 -0.007 0.000 1.288 404 W HN 0.351 nan 8.180 nan 0.000 0.504 405 L N 4.057 125.416 121.223 0.228 0.000 2.264 405 L HA 0.478 4.824 4.340 0.010 0.000 0.287 405 L C -0.034 176.905 176.870 0.116 0.000 1.039 405 L CA -0.157 54.783 54.840 0.166 0.000 0.829 405 L CB 0.638 42.801 42.059 0.174 0.000 1.211 405 L HN 0.273 nan 8.230 nan 0.000 0.427 406 S N 2.559 118.301 115.700 0.070 0.000 2.525 406 S HA 0.467 4.943 4.470 0.010 0.000 0.290 406 S C 0.701 175.225 174.600 -0.127 0.000 1.152 406 S CA -0.319 57.875 58.200 -0.011 0.000 1.072 406 S CB 1.281 64.465 63.200 -0.026 0.000 1.027 406 S HN 0.749 nan 8.310 nan 0.000 0.500 407 T N 3.304 117.721 114.554 -0.229 0.000 3.054 407 T HA 0.389 4.745 4.350 0.010 0.000 0.255 407 T C 0.560 175.082 174.700 -0.295 0.000 1.035 407 T CA 0.156 62.077 62.100 -0.298 0.000 0.941 407 T CB -0.119 68.317 68.868 -0.720 0.000 1.026 407 T HN 0.801 nan 8.240 nan 0.000 0.533 408 A N 3.019 125.606 122.820 -0.389 0.000 2.531 408 A HA 0.262 4.587 4.320 0.010 0.000 0.236 408 A C -0.873 176.259 177.584 -0.753 0.000 1.062 408 A CA -0.853 50.627 52.037 -0.927 0.000 0.760 408 A CB 0.220 18.819 19.000 -0.668 0.000 0.995 408 A HN 0.137 nan 8.150 nan 0.000 0.501 409 P HA -0.106 nan 4.420 nan 0.000 0.236 409 P C 1.037 178.065 177.300 -0.453 0.000 1.172 409 P CA 1.672 64.350 63.100 -0.703 0.000 0.759 409 P CB -0.225 30.967 31.700 -0.846 0.000 0.843 410 T N -4.983 109.317 114.554 -0.422 0.000 3.057 410 T HA 0.113 4.469 4.350 0.010 0.000 0.254 410 T C 0.788 175.361 174.700 -0.213 0.000 1.094 410 T CA 0.080 62.023 62.100 -0.263 0.000 1.088 410 T CB 0.044 68.779 68.868 -0.220 0.000 0.934 410 T HN -0.012 nan 8.240 nan 0.000 0.497 411 E N 2.108 122.163 120.200 -0.242 0.000 2.232 411 E HA 0.453 4.809 4.350 0.010 0.000 0.265 411 E C -2.609 173.893 176.600 -0.163 0.000 1.001 411 E CA -2.501 53.793 56.400 -0.177 0.000 0.870 411 E CB 0.586 30.186 29.700 -0.166 0.000 1.175 411 E HN 0.140 nan 8.360 nan 0.000 0.407 412 P HA -0.027 nan 4.420 nan 0.000 0.267 412 P C -0.177 177.052 177.300 -0.119 0.000 1.201 412 P CA -0.322 62.716 63.100 -0.103 0.000 0.775 412 P CB 0.300 31.955 31.700 -0.074 0.000 0.854 413 L N 2.684 123.832 121.223 -0.124 0.000 2.456 413 L HA 0.283 4.629 4.340 0.010 0.000 0.272 413 L C 0.565 177.353 176.870 -0.136 0.000 1.189 413 L CA 1.035 55.776 54.840 -0.165 0.000 0.846 413 L CB -0.079 41.869 42.059 -0.185 0.000 1.111 413 L HN 0.608 nan 8.230 nan 0.000 0.475 414 T N -0.247 114.216 114.554 -0.151 0.000 2.916 414 T HA 0.333 4.689 4.350 0.010 0.000 0.292 414 T C 0.914 175.515 174.700 -0.165 0.000 1.064 414 T CA -0.535 61.531 62.100 -0.056 0.000 1.011 414 T CB 0.838 69.823 68.868 0.194 0.000 1.152 414 T HN 0.562 nan 8.240 nan 0.000 0.510 415 H N -0.207 118.667 119.070 -0.327 0.000 2.541 415 H HA 0.055 4.617 4.556 0.010 0.000 0.289 415 H C 1.146 176.472 175.328 -0.003 0.000 1.054 415 H CA 0.905 56.777 56.048 -0.294 0.000 1.250 415 H CB -0.087 29.483 29.762 -0.320 0.000 1.369 415 H HN 0.562 nan 8.280 nan 0.000 0.578 416 W N -0.399 121.081 121.300 0.301 0.000 2.770 416 W HA -0.004 4.661 4.660 0.009 0.000 0.256 416 W C 0.424 177.205 176.519 0.436 0.000 1.291 416 W CA 0.272 57.920 57.345 0.506 0.000 1.396 416 W CB -0.414 29.307 29.460 0.436 0.000 1.114 416 W HN 0.192 nan 8.180 nan 0.000 0.637 417 Y N -0.881 119.599 120.300 0.299 0.000 2.857 417 Y HA -0.405 4.151 4.550 0.010 0.000 0.463 417 Y C 0.877 176.814 175.900 0.061 0.000 1.175 417 Y CA 1.384 59.538 58.100 0.091 0.000 2.549 417 Y CB -1.560 36.910 38.460 0.016 0.000 1.208 417 Y HN -0.093 nan 8.280 nan 0.000 0.633 418 Q N -1.446 118.477 119.800 0.205 0.000 2.605 418 Q HA 0.792 5.138 4.340 0.010 0.000 0.296 418 Q C -1.603 174.518 176.000 0.201 0.000 1.056 418 Q CA -0.782 55.123 55.803 0.171 0.000 0.778 418 Q CB 2.920 31.629 28.738 -0.048 0.000 1.497 418 Q HN 0.355 nan 8.270 nan 0.000 0.443 419 V N 0.393 120.471 119.914 0.274 0.000 2.876 419 V HA 0.682 4.808 4.120 0.010 0.000 0.312 419 V C -1.011 175.194 176.094 0.185 0.000 1.085 419 V CA -0.824 61.589 62.300 0.188 0.000 0.945 419 V CB 2.225 34.170 31.823 0.203 0.000 1.017 419 V HN 0.571 nan 8.190 nan 0.000 0.428 420 R N 1.425 121.980 120.500 0.093 0.000 2.533 420 R HA 0.477 4.823 4.340 0.010 0.000 0.288 420 R C -1.150 175.224 176.300 0.124 0.000 1.039 420 R CA -0.421 55.714 56.100 0.059 0.000 0.909 420 R CB 1.833 31.993 30.300 -0.234 0.000 1.195 420 R HN 0.841 nan 8.270 nan 0.000 0.438 421 C N 6.369 125.759 119.300 0.149 0.000 2.394 421 C HA 0.503 4.969 4.460 0.010 0.000 0.362 421 C C 0.338 175.366 174.990 0.064 0.000 1.268 421 C CA -0.685 58.404 59.018 0.118 0.000 1.828 421 C CB -1.193 26.612 27.740 0.108 0.000 2.442 421 C HN 0.754 nan 8.230 nan 0.000 0.549 422 L N 4.413 125.720 121.223 0.139 0.000 2.309 422 L HA 0.760 5.106 4.340 0.010 0.000 0.282 422 L C -0.626 176.391 176.870 0.244 0.000 1.036 422 L CA -0.495 54.415 54.840 0.117 0.000 0.806 422 L CB 0.593 42.870 42.059 0.365 0.000 1.220 422 L HN 0.443 nan 8.230 nan 0.000 0.429 423 F N 1.299 121.431 119.950 0.303 0.000 2.459 423 F HA 0.230 4.763 4.527 0.009 0.000 0.346 423 F C 1.652 177.622 175.800 0.282 0.000 1.128 423 F CA -0.375 57.763 58.000 0.231 0.000 1.268 423 F CB 0.349 39.398 39.000 0.082 0.000 1.161 423 F HN 0.668 nan 8.300 nan 0.000 0.583 424 Q N -0.020 119.919 119.800 0.231 0.000 2.364 424 Q HA -0.065 4.281 4.340 0.010 0.000 0.209 424 Q C 0.178 176.241 176.000 0.105 0.000 0.977 424 Q CA 0.986 56.629 55.803 -0.267 0.000 0.885 424 Q CB 0.095 28.673 28.738 -0.267 0.000 0.941 424 Q HN 0.487 nan 8.270 nan 0.000 0.464 425 S N 0.186 116.013 115.700 0.211 0.000 2.668 425 S HA 0.371 4.846 4.470 0.010 0.000 0.277 425 S C -2.672 171.981 174.600 0.088 0.000 1.170 425 S CA -1.620 56.675 58.200 0.158 0.000 0.994 425 S CB 1.242 64.496 63.200 0.089 0.000 1.051 425 S HN -0.172 nan 8.310 nan 0.000 0.484 426 P HA 0.265 nan 4.420 nan 0.000 0.269 426 P C -1.068 176.189 177.300 -0.071 0.000 1.215 426 P CA -0.212 62.809 63.100 -0.131 0.000 0.780 426 P CB 0.398 31.852 31.700 -0.410 0.000 0.898 427 L N 2.177 123.364 121.223 -0.059 0.000 2.317 427 L HA 0.475 4.821 4.340 0.010 0.000 0.281 427 L C 0.106 176.964 176.870 -0.021 0.000 1.024 427 L CA -0.900 53.912 54.840 -0.047 0.000 0.810 427 L CB 0.877 42.883 42.059 -0.089 0.000 1.240 427 L HN 0.309 nan 8.230 nan 0.000 0.427 428 F N 2.770 122.663 119.950 -0.095 0.000 2.396 428 F HA 0.655 5.187 4.527 0.009 0.000 0.343 428 F C 0.116 175.887 175.800 -0.049 0.000 1.104 428 F CA -0.218 57.736 58.000 -0.078 0.000 1.161 428 F CB 1.038 40.001 39.000 -0.062 0.000 1.146 428 F HN 0.488 nan 8.300 nan 0.000 0.522 429 A N 6.254 128.525 122.820 -0.915 0.000 2.515 429 A HA 0.587 4.913 4.320 0.010 0.000 0.298 429 A C -1.327 175.777 177.584 -0.800 0.000 1.059 429 A CA -0.956 50.718 52.037 -0.606 0.000 0.698 429 A CB 1.512 20.338 19.000 -0.289 0.000 1.289 429 A HN 0.739 nan 8.150 nan 0.000 0.404 430 K N 0.782 120.943 120.400 -0.398 0.000 2.166 430 K HA 0.661 4.987 4.320 0.010 0.000 0.245 430 K C 0.063 176.594 176.600 -0.115 0.000 0.967 430 K CA -0.571 55.580 56.287 -0.227 0.000 0.863 430 K CB 2.015 34.482 32.500 -0.054 0.000 1.107 430 K HN 0.901 nan 8.250 nan 0.000 0.436 431 A N 0.962 123.738 122.820 -0.073 0.000 2.505 431 A HA 0.370 4.696 4.320 0.010 0.000 0.271 431 A C 0.997 178.568 177.584 -0.023 0.000 1.112 431 A CA 1.194 53.200 52.037 -0.052 0.000 0.781 431 A CB -0.939 18.023 19.000 -0.065 0.000 1.059 431 A HN 0.942 nan 8.150 nan 0.000 0.508 432 G N 2.445 111.246 108.800 0.002 0.000 2.352 432 G HA2 -0.158 3.808 3.960 0.010 0.000 0.204 432 G HA3 -0.158 3.808 3.960 0.010 0.000 0.204 432 G C 0.023 174.949 174.900 0.044 0.000 1.004 432 G CA 0.088 45.210 45.100 0.036 0.000 0.648 432 G HN 0.701 nan 8.290 nan 0.000 0.491 433 D N 1.359 121.764 120.400 0.007 0.000 2.362 433 D HA 0.496 5.142 4.640 0.010 0.000 0.238 433 D C 0.391 176.678 176.300 -0.022 0.000 1.212 433 D CA 0.903 54.897 54.000 -0.009 0.000 0.902 433 D CB 0.721 41.500 40.800 -0.035 0.000 1.180 433 D HN 0.142 nan 8.370 nan 0.000 0.445 434 T N 1.126 115.651 114.554 -0.048 0.000 2.779 434 T HA 0.415 4.771 4.350 0.010 0.000 0.280 434 T C -0.207 174.490 174.700 -0.006 0.000 0.987 434 T CA -0.603 61.443 62.100 -0.090 0.000 0.966 434 T CB 0.937 69.711 68.868 -0.157 0.000 0.933 434 T HN 0.099 nan 8.240 nan 0.000 0.442 435 L N 4.489 125.767 121.223 0.091 0.000 2.277 435 L HA 0.567 4.913 4.340 0.010 0.000 0.284 435 L C 0.300 177.312 176.870 0.236 0.000 1.028 435 L CA 0.006 54.966 54.840 0.201 0.000 0.835 435 L CB 0.482 42.740 42.059 0.332 0.000 1.215 435 L HN 0.751 nan 8.230 nan 0.000 0.425 436 S N 3.137 118.880 115.700 0.072 0.000 2.664 436 S HA 1.051 5.527 4.470 0.010 0.000 0.304 436 S C -0.111 174.293 174.600 -0.326 0.000 1.099 436 S CA 0.029 58.148 58.200 -0.136 0.000 1.003 436 S CB 2.005 65.095 63.200 -0.182 0.000 1.092 436 S HN 1.151 nan 8.310 nan 0.000 0.525 437 G N 0.217 108.457 108.800 -0.933 0.000 2.359 437 G HA2 0.420 4.386 3.960 0.010 0.000 0.293 437 G HA3 0.420 4.386 3.960 0.010 0.000 0.293 437 G C -0.717 173.315 174.900 -1.448 0.000 1.300 437 G CA -0.139 44.369 45.100 -0.987 0.000 0.888 437 G HN 1.653 nan 8.290 nan 0.000 0.541 438 T N -2.822 111.340 114.554 -0.653 0.000 2.887 438 T HA 0.595 4.951 4.350 0.010 0.000 0.288 438 T C -0.665 174.105 174.700 0.116 0.000 1.021 438 T CA -0.462 61.461 62.100 -0.295 0.000 1.000 438 T CB 1.742 70.503 68.868 -0.178 0.000 1.034 438 T HN 1.549 nan 8.240 nan 0.000 0.467 439 C N 4.432 123.845 119.300 0.189 0.000 2.264 439 C HA 0.693 5.158 4.460 0.010 0.000 0.324 439 C C -0.180 174.821 174.990 0.019 0.000 1.267 439 C CA -0.783 58.341 59.018 0.177 0.000 1.618 439 C CB -1.432 26.427 27.740 0.199 0.000 2.278 439 C HN 0.928 nan 8.230 nan 0.000 0.499 440 L N 5.948 127.187 121.223 0.026 0.000 2.295 440 L HA 0.558 4.904 4.340 0.010 0.000 0.285 440 L C -0.875 175.995 176.870 -0.000 0.000 1.035 440 L CA -0.549 54.284 54.840 -0.012 0.000 0.806 440 L CB 1.563 43.626 42.059 0.007 0.000 1.214 440 L HN 0.583 nan 8.230 nan 0.000 0.426 441 L N 5.904 127.104 121.223 -0.038 0.000 2.502 441 L HA 0.357 4.703 4.340 0.010 0.000 0.247 441 L C -0.329 176.656 176.870 0.191 0.000 1.180 441 L CA -0.044 54.800 54.840 0.007 0.000 0.956 441 L CB 0.741 42.623 42.059 -0.294 0.000 1.282 441 L HN 0.371 nan 8.230 nan 0.000 0.470 442 I N 2.080 122.757 120.570 0.178 0.000 2.452 442 I HA 0.269 4.445 4.170 0.010 0.000 0.287 442 I C 1.155 177.354 176.117 0.137 0.000 1.079 442 I CA 0.060 61.446 61.300 0.143 0.000 1.387 442 I CB 0.959 39.001 38.000 0.069 0.000 1.404 442 I HN 0.508 nan 8.210 nan 0.000 0.522 443 A N 7.028 129.855 122.820 0.012 0.000 2.406 443 A HA 0.458 4.784 4.320 0.010 0.000 0.243 443 A C 0.190 177.639 177.584 -0.225 0.000 1.082 443 A CA -0.262 51.582 52.037 -0.322 0.000 0.786 443 A CB 0.177 18.925 19.000 -0.420 0.000 1.029 443 A HN 0.892 nan 8.150 nan 0.000 0.495 444 N N -1.742 116.801 118.700 -0.262 0.000 2.525 444 N HA 0.592 5.338 4.740 0.010 0.000 0.270 444 N C -0.853 174.561 175.510 -0.159 0.000 1.321 444 N CA -0.279 52.675 53.050 -0.161 0.000 0.797 444 N CB 1.200 39.633 38.487 -0.090 0.000 1.529 444 N HN 0.654 nan 8.380 nan 0.000 0.491 445 K N -0.811 119.521 120.400 -0.112 0.000 2.228 445 K HA 0.639 4.964 4.320 0.010 0.000 0.284 445 K C 0.840 177.404 176.600 -0.060 0.000 1.088 445 K CA 0.278 56.513 56.287 -0.088 0.000 0.941 445 K CB -0.776 31.683 32.500 -0.069 0.000 1.158 445 K HN 0.917 nan 8.250 nan 0.000 0.438 446 R N 0.499 120.965 120.500 -0.056 0.000 2.622 446 R HA 0.481 4.826 4.340 0.010 0.000 0.180 446 R C 1.510 177.770 176.300 -0.067 0.000 0.813 446 R CA 1.440 57.506 56.100 -0.056 0.000 1.049 446 R CB -0.294 29.989 30.300 -0.028 0.000 1.438 446 R HN 1.365 nan 8.270 nan 0.000 0.636 447 Q N 0.250 120.020 119.800 -0.051 0.000 3.007 447 Q HA 0.658 5.004 4.340 0.010 0.000 0.321 447 Q C -0.119 175.877 176.000 -0.006 0.000 0.784 447 Q CA -0.042 55.744 55.803 -0.028 0.000 0.990 447 Q CB -0.115 28.628 28.738 0.010 0.000 1.493 447 Q HN 1.545 nan 8.270 nan 0.000 0.382 448 S N -1.767 113.887 115.700 -0.076 0.000 2.660 448 S HA 0.779 5.254 4.470 0.010 0.000 0.264 448 S C -1.420 173.089 174.600 -0.153 0.000 1.131 448 S CA -0.617 57.587 58.200 0.006 0.000 0.846 448 S CB 0.623 63.871 63.200 0.080 0.000 1.151 448 S HN 0.676 nan 8.310 nan 0.000 0.486 449 Y N 0.410 120.755 120.300 0.076 0.000 2.499 449 Y HA 0.563 5.119 4.550 0.009 0.000 0.347 449 Y C -0.737 175.195 175.900 0.054 0.000 0.987 449 Y CA -0.598 57.538 58.100 0.060 0.000 1.044 449 Y CB 1.738 40.245 38.460 0.077 0.000 1.245 449 Y HN 0.611 nan 8.280 nan 0.000 0.461 450 D N 3.970 124.487 120.400 0.195 0.000 2.329 450 D HA 0.394 5.040 4.640 0.010 0.000 0.232 450 D C -0.649 175.740 176.300 0.149 0.000 1.088 450 D CA 0.033 54.114 54.000 0.136 0.000 0.835 450 D CB 1.477 42.323 40.800 0.076 0.000 1.078 450 D HN 0.376 nan 8.370 nan 0.000 0.495 451 I N 1.000 121.651 120.570 0.135 0.000 2.378 451 I HA 0.159 4.335 4.170 0.010 0.000 0.291 451 I C 0.301 176.485 176.117 0.111 0.000 0.992 451 I CA -0.644 60.727 61.300 0.118 0.000 1.154 451 I CB 1.814 39.888 38.000 0.123 0.000 1.315 451 I HN 0.099 nan 8.210 nan 0.000 0.448 452 S N 7.665 123.424 115.700 0.097 0.000 2.520 452 S HA 0.552 5.028 4.470 0.010 0.000 0.324 452 S C -0.432 174.244 174.600 0.127 0.000 1.069 452 S CA -0.574 57.685 58.200 0.099 0.000 1.121 452 S CB 0.189 63.429 63.200 0.067 0.000 0.971 452 S HN 0.451 nan 8.310 nan 0.000 0.463 453 I N 5.704 126.379 120.570 0.176 0.000 2.287 453 I HA 0.296 4.471 4.170 0.010 0.000 0.290 453 I C -0.603 175.647 176.117 0.222 0.000 1.069 453 I CA -0.664 60.789 61.300 0.256 0.000 1.237 453 I CB 1.302 39.503 38.000 0.336 0.000 1.418 453 I HN 0.277 nan 8.210 nan 0.000 0.481 454 V N 6.369 126.399 119.914 0.193 0.000 2.328 454 V HA 0.634 4.760 4.120 0.010 0.000 0.278 454 V C 0.377 176.550 176.094 0.131 0.000 1.021 454 V CA -0.335 62.018 62.300 0.088 0.000 0.838 454 V CB 1.238 33.065 31.823 0.007 0.000 0.999 454 V HN 0.817 nan 8.190 nan 0.000 0.447 455 A N 5.358 128.218 122.820 0.068 0.000 2.401 455 A HA 0.948 5.274 4.320 0.010 0.000 0.310 455 A C -0.705 176.858 177.584 -0.035 0.000 1.075 455 A CA -0.687 51.422 52.037 0.120 0.000 0.746 455 A CB 1.982 21.033 19.000 0.085 0.000 1.277 455 A HN 0.926 nan 8.150 nan 0.000 0.425 456 Q N 0.020 119.826 119.800 0.009 0.000 2.418 456 Q HA 0.661 5.007 4.340 0.010 0.000 0.282 456 Q C -1.791 174.210 176.000 0.002 0.000 1.044 456 Q CA -0.949 54.837 55.803 -0.029 0.000 0.813 456 Q CB 1.743 30.452 28.738 -0.049 0.000 1.428 456 Q HN 0.475 nan 8.270 nan 0.000 0.402 457 V N 2.793 122.700 119.914 -0.012 0.000 2.385 457 V HA 0.104 4.230 4.120 0.010 0.000 0.269 457 V C 0.035 176.121 176.094 -0.013 0.000 1.043 457 V CA -0.360 61.938 62.300 -0.004 0.000 0.906 457 V CB 0.831 32.650 31.823 -0.007 0.000 0.995 457 V HN 0.864 nan 8.190 nan 0.000 0.467 458 D N 3.079 123.467 120.400 -0.019 0.000 2.133 458 D HA -0.186 4.459 4.640 0.010 0.000 0.195 458 D C 1.897 178.187 176.300 -0.016 0.000 0.997 458 D CA 1.470 55.454 54.000 -0.027 0.000 0.840 458 D CB 0.045 40.822 40.800 -0.039 0.000 0.947 458 D HN 0.631 nan 8.370 nan 0.000 0.452 459 Q N -0.603 119.193 119.800 -0.008 0.000 2.369 459 Q HA -0.008 4.338 4.340 0.010 0.000 0.206 459 Q C 1.978 177.984 176.000 0.010 0.000 0.963 459 Q CA 1.351 57.156 55.803 0.003 0.000 0.894 459 Q CB -0.147 28.596 28.738 0.010 0.000 0.965 459 Q HN 0.537 nan 8.270 nan 0.000 0.475 460 T N -4.398 110.163 114.554 0.010 0.000 3.044 460 T HA 0.236 4.592 4.350 0.010 0.000 0.237 460 T C 1.063 175.765 174.700 0.004 0.000 1.001 460 T CA 0.309 62.418 62.100 0.016 0.000 1.160 460 T CB -0.246 68.643 68.868 0.036 0.000 0.889 460 T HN 0.134 nan 8.240 nan 0.000 0.442 461 G N 1.771 110.568 108.800 -0.006 0.000 2.468 461 G HA2 0.513 4.478 3.960 0.010 0.000 0.315 461 G HA3 0.513 4.478 3.960 0.010 0.000 0.315 461 G C -0.661 174.229 174.900 -0.016 0.000 1.203 461 G CA -0.522 44.572 45.100 -0.010 0.000 0.962 461 G HN 0.331 nan 8.290 nan 0.000 0.476 462 S N 1.829 117.522 115.700 -0.011 0.000 2.488 462 S HA 0.247 4.723 4.470 0.010 0.000 0.278 462 S C 0.384 174.952 174.600 -0.053 0.000 1.259 462 S CA -0.175 58.012 58.200 -0.023 0.000 1.061 462 S CB 1.106 64.303 63.200 -0.006 0.000 0.910 462 S HN 0.540 nan 8.310 nan 0.000 0.491 463 K N 1.752 122.114 120.400 -0.062 0.000 2.118 463 K HA 0.633 4.958 4.320 0.010 0.000 0.254 463 K C -0.350 176.170 176.600 -0.133 0.000 0.961 463 K CA -0.300 55.934 56.287 -0.088 0.000 0.876 463 K CB 1.436 33.898 32.500 -0.064 0.000 1.077 463 K HN 0.439 nan 8.250 nan 0.000 0.440 464 S N 0.384 115.968 115.700 -0.193 0.000 2.571 464 S HA 0.463 4.939 4.470 0.010 0.000 0.284 464 S C -1.641 172.868 174.600 -0.152 0.000 1.128 464 S CA -0.898 57.153 58.200 -0.248 0.000 0.970 464 S CB 1.280 64.115 63.200 -0.608 0.000 1.039 464 S HN 0.600 nan 8.310 nan 0.000 0.485 465 S N 3.359 119.022 115.700 -0.061 0.000 2.561 465 S HA 0.657 5.132 4.470 0.010 0.000 0.303 465 S C -1.179 173.458 174.600 0.063 0.000 1.110 465 S CA -0.927 57.279 58.200 0.009 0.000 1.034 465 S CB 0.822 64.026 63.200 0.007 0.000 1.010 465 S HN 0.665 nan 8.310 nan 0.000 0.482 466 N N 2.521 121.296 118.700 0.126 0.000 2.310 466 N HA 0.371 5.116 4.740 0.010 0.000 0.292 466 N C -1.862 173.740 175.510 0.153 0.000 1.049 466 N CA -0.660 52.492 53.050 0.169 0.000 0.849 466 N CB 1.892 40.552 38.487 0.288 0.000 1.532 466 N HN 0.388 nan 8.380 nan 0.000 0.479 467 L N 2.280 123.577 121.223 0.124 0.000 2.255 467 L HA 0.389 4.735 4.340 0.010 0.000 0.289 467 L C -0.288 176.653 176.870 0.118 0.000 1.046 467 L CA -0.590 54.314 54.840 0.107 0.000 0.816 467 L CB 0.655 42.758 42.059 0.074 0.000 1.197 467 L HN 0.492 nan 8.230 nan 0.000 0.427 468 L N 1.156 122.456 121.223 0.129 0.000 2.317 468 L HA 0.693 5.039 4.340 0.010 0.000 0.281 468 L C -0.599 176.340 176.870 0.115 0.000 1.024 468 L CA 0.052 54.968 54.840 0.127 0.000 0.810 468 L CB 1.569 43.715 42.059 0.146 0.000 1.240 468 L HN 0.362 nan 8.230 nan 0.000 0.427 469 D N 3.710 124.168 120.400 0.097 0.000 2.440 469 D HA 0.248 4.894 4.640 0.010 0.000 0.239 469 D C 0.884 177.246 176.300 0.104 0.000 1.084 469 D CA -0.214 53.842 54.000 0.093 0.000 0.843 469 D CB 1.733 42.568 40.800 0.058 0.000 1.097 469 D HN 0.828 nan 8.370 nan 0.000 0.531 470 L N 3.157 124.469 121.223 0.148 0.000 2.187 470 L HA -0.215 4.131 4.340 0.010 0.000 0.213 470 L C 2.614 179.575 176.870 0.151 0.000 1.100 470 L CA 1.449 56.396 54.840 0.178 0.000 0.765 470 L CB -0.168 42.045 42.059 0.256 0.000 0.904 470 L HN 0.421 nan 8.230 nan 0.000 0.437 471 K N -0.148 120.320 120.400 0.113 0.000 2.585 471 K HA -0.135 4.190 4.320 0.010 0.000 0.194 471 K C 1.080 177.723 176.600 0.072 0.000 1.037 471 K CA 1.459 57.801 56.287 0.091 0.000 0.964 471 K CB -1.123 31.414 32.500 0.060 0.000 0.787 471 K HN 0.555 nan 8.250 nan 0.000 0.488 472 N N -0.199 118.530 118.700 0.049 0.000 2.171 472 N HA 0.118 4.864 4.740 0.010 0.000 0.209 472 N C -1.315 174.166 175.510 -0.048 0.000 1.036 472 N CA 0.449 53.496 53.050 -0.005 0.000 1.042 472 N CB -0.210 38.254 38.487 -0.038 0.000 1.280 472 N HN 0.364 nan 8.380 nan 0.000 0.548 473 P HA 0.260 nan 4.420 nan 0.000 0.347 473 P C -1.438 175.643 177.300 -0.365 0.000 1.277 473 P CA -0.343 62.615 63.100 -0.237 0.000 0.796 473 P CB 0.417 31.990 31.700 -0.212 0.000 1.787 474 F N 0.551 120.228 119.950 -0.455 0.000 2.366 474 F HA 0.485 5.019 4.527 0.012 0.000 0.366 474 F C -1.017 174.551 175.800 -0.388 0.000 1.096 474 F CA -1.691 56.080 58.000 -0.382 0.000 1.060 474 F CB -0.193 38.702 39.000 -0.175 0.000 1.282 474 F HN -0.075 nan 8.300 nan 0.000 0.450 475 F N 5.903 125.549 119.950 -0.506 0.000 2.504 475 F HA 0.477 5.010 4.527 0.011 0.000 0.369 475 F C 0.831 176.053 175.800 -0.964 0.000 1.082 475 F CA -0.246 57.395 58.000 -0.599 0.000 1.216 475 F CB 0.435 39.236 39.000 -0.331 0.000 1.108 475 F HN 0.667 nan 8.300 nan 0.000 0.554 476 R N 0.000 120.108 120.500 -0.653 0.000 2.786 476 R HA 0.000 4.346 4.340 0.010 0.000 0.208 476 R CA 0.000 55.766 56.100 -0.556 0.000 0.921 476 R CB 0.000 30.093 30.300 -0.345 0.000 0.687 476 R HN 0.000 nan 8.270 nan 0.000 0.535