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 1zbt_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXNIYDQLQ AVEDRYEELX XXXXXXXXXX XXXXXXXXXR EEANSRETVA DATA SEQUENCE VYREYKQVVQ NIADAQEXXX XXXXXPELEE XAKEELKNSK VAKEEYEEKL DATA SEQUENCE RFLLLPKDPN DDKNIILEIR GAAGGDEAAL FAGDLLNXYQ KYAENQGWKF DATA SEQUENCE EVXEASANGV GGLKEVVAXV SGQSVYSKLK YESGAHRVQR VPVTESQGRV DATA SEQUENCE HTSTATVLVX PEVEEVEYEI DPKDLRVDIY HAXXXXXXXX XKVATAVRII DATA SEQUENCE HLPTNIKVEX QEERTQQKNR DKAXKIIRAR VADHFAQIAQ DEQDAXXXXT DATA SEQUENCE VGTGDRSERI RTYNFPQNRV TDHRIGLTLQ KLDSILSGKL DEVIDALILY DATA SEQUENCE DQTQKLEELN 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.271 175.328 -0.096 0.000 0.993 -1 H CA 0.000 55.949 56.048 -0.165 0.000 1.023 -1 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 3 I N -0.283 120.145 120.570 -0.237 0.000 2.194 3 I HA -0.158 4.012 4.170 -0.000 0.000 0.246 3 I C 1.173 177.068 176.117 -0.370 0.000 1.093 3 I CA 1.701 62.777 61.300 -0.373 0.000 1.355 3 I CB -0.614 37.049 38.000 -0.562 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 Y N 0.441 120.709 120.300 -0.053 0.000 2.314 4 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 4 Y C 2.407 178.273 175.900 -0.056 0.000 1.129 4 Y CA 1.207 59.299 58.100 -0.013 0.000 1.201 4 Y CB -0.959 37.588 38.460 0.144 0.000 0.999 4 Y HN 0.199 nan 8.280 nan 0.000 0.541 5 D N 0.056 120.521 120.400 0.108 0.000 2.117 5 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 5 D C 1.969 178.252 176.300 -0.028 0.000 0.987 5 D CA 1.301 55.335 54.000 0.057 0.000 0.829 5 D CB -0.385 40.454 40.800 0.065 0.000 0.961 5 D HN 0.453 nan 8.370 nan 0.000 0.460 6 Q N -0.012 119.741 119.800 -0.079 0.000 2.084 6 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 6 Q C 2.500 178.398 176.000 -0.171 0.000 0.978 6 Q CA 0.794 56.533 55.803 -0.106 0.000 0.844 6 Q CB -0.082 28.587 28.738 -0.116 0.000 0.898 6 Q HN 0.306 nan 8.270 nan 0.000 0.426 7 L N 0.060 121.090 121.223 -0.322 0.000 2.109 7 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 7 L C 2.527 179.085 176.870 -0.520 0.000 1.086 7 L CA 0.806 55.306 54.840 -0.567 0.000 0.760 7 L CB -0.238 41.137 42.059 -1.141 0.000 0.910 7 L HN 0.197 nan 8.230 nan 0.000 0.437 8 Q N 0.380 119.971 119.800 -0.348 0.000 2.119 8 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 8 Q C 2.200 178.215 176.000 0.024 0.000 0.972 8 Q CA 1.908 57.713 55.803 0.005 0.000 0.847 8 Q CB -0.238 28.585 28.738 0.142 0.000 0.903 8 Q HN 0.430 nan 8.270 nan 0.000 0.433 9 A N -0.731 122.080 122.820 -0.016 0.000 1.933 9 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 9 A C 2.245 179.839 177.584 0.016 0.000 1.175 9 A CA 1.588 53.629 52.037 0.007 0.000 0.628 9 A CB -0.745 18.251 19.000 -0.006 0.000 0.814 9 A HN 0.258 nan 8.150 nan 0.000 0.444 10 V N -0.091 119.813 119.914 -0.016 0.000 2.295 10 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 10 V C 2.513 178.661 176.094 0.089 0.000 1.049 10 V CA 2.238 64.548 62.300 0.017 0.000 1.024 10 V CB -0.700 31.105 31.823 -0.030 0.000 0.648 10 V HN 0.712 nan 8.190 nan 0.000 0.447 11 E N -0.003 120.253 120.200 0.093 0.000 2.077 11 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 11 E C 1.884 178.610 176.600 0.210 0.000 0.989 11 E CA 1.593 58.109 56.400 0.193 0.000 0.800 11 E CB -0.063 29.778 29.700 0.235 0.000 0.746 11 E HN 0.616 nan 8.360 nan 0.000 0.452 12 D N -0.426 120.058 120.400 0.139 0.000 2.144 12 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 12 D C 2.209 178.563 176.300 0.090 0.000 0.984 12 D CA 1.886 55.949 54.000 0.105 0.000 0.834 12 D CB -0.476 40.370 40.800 0.077 0.000 0.955 12 D HN 0.198 nan 8.370 nan 0.000 0.465 13 R N 0.275 120.832 120.500 0.094 0.000 2.090 13 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 13 R C 2.186 178.550 176.300 0.107 0.000 1.110 13 R CA 1.448 57.595 56.100 0.079 0.000 0.973 13 R CB -1.903 28.439 30.300 0.070 0.000 0.869 13 R HN 0.383 nan 8.270 nan 0.000 0.440 14 Y N 1.776 122.095 120.300 0.031 0.000 2.114 14 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 14 Y C 2.127 178.048 175.900 0.036 0.000 1.143 14 Y CA 2.220 60.341 58.100 0.036 0.000 1.135 14 Y CB -0.095 38.394 38.460 0.048 0.000 0.980 14 Y HN 0.472 nan 8.280 nan 0.000 0.499 15 E N -0.243 119.940 120.200 -0.028 0.000 2.265 15 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 15 E C 2.038 178.578 176.600 -0.100 0.000 0.996 15 E CA 0.957 57.291 56.400 -0.111 0.000 0.832 15 E CB -0.060 29.656 29.700 0.027 0.000 0.756 15 E HN 0.609 nan 8.360 nan 0.000 0.491 16 E N 0.521 120.691 120.200 -0.050 0.000 2.072 16 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 16 E C 1.172 177.729 176.600 -0.072 0.000 0.985 16 E CA 0.616 56.991 56.400 -0.041 0.000 0.801 16 E CB 0.030 29.725 29.700 -0.008 0.000 0.750 16 E HN 0.241 nan 8.360 nan 0.000 0.452 39 E N 0.307 120.535 120.200 0.046 0.000 2.489 39 E HA 0.338 4.687 4.350 -0.000 0.000 0.193 39 E C 1.747 178.408 176.600 0.102 0.000 1.057 39 E CA 1.257 57.693 56.400 0.060 0.000 0.866 39 E CB -0.440 29.290 29.700 0.049 0.000 0.916 39 E HN 0.983 nan 8.360 nan 0.000 0.500 40 E N 0.169 120.440 120.200 0.118 0.000 2.107 40 E HA 0.223 4.573 4.350 -0.000 0.000 0.191 40 E C 2.451 179.194 176.600 0.239 0.000 0.982 40 E CA 1.358 57.893 56.400 0.225 0.000 0.809 40 E CB -0.702 29.084 29.700 0.143 0.000 0.756 40 E HN 0.820 nan 8.360 nan 0.000 0.459 41 A N 1.476 124.380 122.820 0.141 0.000 1.930 41 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 41 A C 2.097 179.726 177.584 0.075 0.000 1.175 41 A CA 1.692 53.791 52.037 0.103 0.000 0.627 41 A CB -0.393 18.651 19.000 0.074 0.000 0.815 41 A HN 0.480 nan 8.150 nan 0.000 0.443 42 N N 0.567 119.309 118.700 0.070 0.000 2.149 42 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 42 N C 1.741 177.276 175.510 0.042 0.000 1.019 42 N CA 1.761 54.842 53.050 0.052 0.000 0.857 42 N CB -0.426 38.090 38.487 0.048 0.000 0.997 42 N HN 0.435 nan 8.380 nan 0.000 0.426 43 S N -0.279 115.455 115.700 0.056 0.000 2.421 43 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 43 S C 2.389 176.918 174.600 -0.118 0.000 1.035 43 S CA 0.804 59.004 58.200 0.001 0.000 0.953 43 S CB -0.211 63.035 63.200 0.077 0.000 0.810 43 S HN 0.551 nan 8.310 nan 0.000 0.497 44 R N 1.333 121.766 120.500 -0.112 0.000 2.224 44 R HA -0.285 4.055 4.340 -0.000 0.000 0.251 44 R C 2.222 178.439 176.300 -0.137 0.000 1.123 44 R CA 3.014 59.005 56.100 -0.181 0.000 0.944 44 R CB -2.105 28.191 30.300 -0.006 0.000 0.910 44 R HN 0.685 nan 8.270 nan 0.000 0.440 45 E N -0.617 119.557 120.200 -0.044 0.000 2.110 45 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 45 E C 2.382 178.980 176.600 -0.004 0.000 0.988 45 E CA 1.784 58.181 56.400 -0.005 0.000 0.804 45 E CB -1.262 28.453 29.700 0.026 0.000 0.745 45 E HN 0.722 nan 8.360 nan 0.000 0.458 46 T N 0.261 114.802 114.554 -0.022 0.000 2.737 46 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 46 T C 2.339 177.053 174.700 0.024 0.000 1.038 46 T CA 2.399 64.500 62.100 0.001 0.000 1.144 46 T CB -0.442 68.415 68.868 -0.017 0.000 0.866 46 T HN 0.601 nan 8.240 nan 0.000 0.434 47 V N 0.923 120.797 119.914 -0.067 0.000 2.407 47 V HA 0.015 4.135 4.120 -0.000 0.000 0.248 47 V C 2.554 178.675 176.094 0.045 0.000 1.055 47 V CA 1.617 63.898 62.300 -0.033 0.000 1.049 47 V CB -1.395 30.261 31.823 -0.277 0.000 0.662 47 V HN 0.407 nan 8.190 nan 0.000 0.455 48 A N 0.015 122.836 122.820 0.001 0.000 2.015 48 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 48 A C 2.315 179.984 177.584 0.142 0.000 1.163 48 A CA 1.922 53.992 52.037 0.056 0.000 0.646 48 A CB -0.650 18.370 19.000 0.034 0.000 0.806 48 A HN 0.500 nan 8.150 nan 0.000 0.448 49 V N -1.739 118.280 119.914 0.175 0.000 2.346 49 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 49 V C 2.293 178.630 176.094 0.404 0.000 1.037 49 V CA 1.822 64.298 62.300 0.293 0.000 1.029 49 V CB -0.958 30.970 31.823 0.176 0.000 0.663 49 V HN 0.683 nan 8.190 nan 0.000 0.454 50 Y N 1.368 121.778 120.300 0.183 0.000 2.181 50 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 50 Y C 2.706 178.740 175.900 0.223 0.000 1.146 50 Y CA 1.625 59.849 58.100 0.207 0.000 1.164 50 Y CB -0.303 38.231 38.460 0.122 0.000 0.982 50 Y HN 0.072 nan 8.280 nan 0.000 0.515 51 R N -0.292 120.279 120.500 0.118 0.000 2.105 51 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 51 R C 2.113 178.397 176.300 -0.027 0.000 1.135 51 R CA 1.645 57.745 56.100 -0.000 0.000 0.967 51 R CB -0.263 30.068 30.300 0.052 0.000 0.861 51 R HN 0.268 nan 8.270 nan 0.000 0.442 52 E N 0.058 120.287 120.200 0.048 0.000 2.152 52 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 52 E C 1.580 178.045 176.600 -0.224 0.000 0.983 52 E CA 1.002 57.377 56.400 -0.040 0.000 0.818 52 E CB -0.265 29.482 29.700 0.079 0.000 0.758 52 E HN 0.387 nan 8.360 nan 0.000 0.467 53 Y N 1.153 121.311 120.300 -0.236 0.000 2.224 53 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 53 Y C 1.693 177.439 175.900 -0.256 0.000 1.146 53 Y CA 1.853 59.791 58.100 -0.270 0.000 1.182 53 Y CB 0.069 38.567 38.460 0.063 0.000 0.983 53 Y HN -0.067 nan 8.280 nan 0.000 0.524 54 K N -0.286 119.930 120.400 -0.307 0.000 2.148 54 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 54 K C 2.096 178.505 176.600 -0.318 0.000 1.050 54 K CA 1.365 57.421 56.287 -0.385 0.000 0.942 54 K CB -0.149 32.150 32.500 -0.335 0.000 0.724 54 K HN 0.314 nan 8.250 nan 0.000 0.446 55 Q N 1.282 120.930 119.800 -0.253 0.000 2.119 55 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 55 Q C 1.831 177.686 176.000 -0.241 0.000 0.972 55 Q CA 1.437 57.119 55.803 -0.202 0.000 0.847 55 Q CB -0.151 28.498 28.738 -0.148 0.000 0.903 55 Q HN 0.045 nan 8.270 nan 0.000 0.433 56 V N -0.398 119.318 119.914 -0.330 0.000 2.295 56 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 56 V C 2.288 178.191 176.094 -0.318 0.000 1.049 56 V CA 1.621 63.726 62.300 -0.325 0.000 1.024 56 V CB -0.626 30.956 31.823 -0.403 0.000 0.648 56 V HN 0.269 nan 8.190 nan 0.000 0.447 57 V N -0.340 119.307 119.914 -0.445 0.000 2.490 57 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 57 V C 2.457 178.403 176.094 -0.246 0.000 1.061 57 V CA 2.132 64.198 62.300 -0.390 0.000 1.064 57 V CB -0.636 30.867 31.823 -0.534 0.000 0.670 57 V HN 0.539 nan 8.190 nan 0.000 0.461 58 Q N 0.829 120.495 119.800 -0.223 0.000 2.046 58 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 58 Q C 2.027 177.951 176.000 -0.128 0.000 0.975 58 Q CA 1.862 57.573 55.803 -0.153 0.000 0.836 58 Q CB -0.427 28.231 28.738 -0.133 0.000 0.896 58 Q HN 0.627 nan 8.270 nan 0.000 0.428 59 N N -0.106 118.512 118.700 -0.137 0.000 2.192 59 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 59 N C 1.608 177.061 175.510 -0.095 0.000 1.013 59 N CA 1.386 54.371 53.050 -0.108 0.000 0.863 59 N CB -0.208 38.212 38.487 -0.112 0.000 0.990 59 N HN 0.382 nan 8.380 nan 0.000 0.430 60 I N 0.491 120.993 120.570 -0.112 0.000 2.286 60 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 60 I C 2.259 178.330 176.117 -0.077 0.000 1.104 60 I CA 0.815 62.061 61.300 -0.091 0.000 1.397 60 I CB -0.293 37.645 38.000 -0.104 0.000 1.072 60 I HN 0.046 nan 8.210 nan 0.000 0.417 61 A N 0.681 123.449 122.820 -0.087 0.000 1.933 61 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 61 A C 1.913 179.463 177.584 -0.058 0.000 1.175 61 A CA 2.069 54.063 52.037 -0.071 0.000 0.628 61 A CB -0.576 18.378 19.000 -0.078 0.000 0.814 61 A HN 0.343 nan 8.150 nan 0.000 0.444 62 D N 0.164 120.527 120.400 -0.062 0.000 2.117 62 D HA -0.045 4.594 4.640 -0.000 0.000 0.197 62 D C 2.191 178.466 176.300 -0.043 0.000 0.987 62 D CA 1.588 55.558 54.000 -0.050 0.000 0.829 62 D CB -0.503 40.265 40.800 -0.053 0.000 0.961 62 D HN 0.428 nan 8.370 nan 0.000 0.460 63 A N 0.574 123.367 122.820 -0.045 0.000 2.015 63 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 63 A C 2.061 179.625 177.584 -0.032 0.000 1.163 63 A CA 1.205 53.219 52.037 -0.037 0.000 0.646 63 A CB -0.519 18.458 19.000 -0.039 0.000 0.806 63 A HN 0.207 nan 8.150 nan 0.000 0.448 64 Q N -0.477 119.302 119.800 -0.035 0.000 2.297 64 Q HA 0.065 4.405 4.340 -0.000 0.000 0.204 64 Q C 1.302 177.286 176.000 -0.027 0.000 0.962 64 Q CA 0.917 56.702 55.803 -0.030 0.000 0.879 64 Q CB -0.222 28.496 28.738 -0.033 0.000 0.947 64 Q HN 0.818 nan 8.270 nan 0.000 0.462 75 E N 0.469 120.666 120.200 -0.005 0.000 2.489 75 E HA 0.224 4.574 4.350 -0.000 0.000 0.193 75 E C 1.726 178.323 176.600 -0.006 0.000 1.057 75 E CA 0.883 57.280 56.400 -0.005 0.000 0.866 75 E CB -0.673 29.024 29.700 -0.005 0.000 0.916 75 E HN 0.303 nan 8.360 nan 0.000 0.500 76 L N 0.300 121.519 121.223 -0.007 0.000 2.217 76 L HA 0.066 4.406 4.340 -0.000 0.000 0.211 76 L C 3.025 179.890 176.870 -0.009 0.000 1.107 76 L CA 1.901 56.736 54.840 -0.008 0.000 0.783 76 L CB -0.334 41.720 42.059 -0.008 0.000 0.919 76 L HN 0.445 nan 8.230 nan 0.000 0.442 77 E N -0.144 120.051 120.200 -0.009 0.000 2.051 77 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 77 E C 1.311 177.906 176.600 -0.009 0.000 0.991 77 E CA 1.073 57.467 56.400 -0.009 0.000 0.799 77 E CB -0.431 29.264 29.700 -0.008 0.000 0.748 77 E HN 0.430 nan 8.360 nan 0.000 0.449 81 K N 0.534 120.926 120.400 -0.013 0.000 2.097 81 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 81 K C 1.677 178.270 176.600 -0.011 0.000 1.050 81 K CA 1.742 58.022 56.287 -0.012 0.000 0.938 81 K CB -0.551 31.943 32.500 -0.010 0.000 0.718 81 K HN 0.445 nan 8.250 nan 0.000 0.442 82 E N 0.604 120.799 120.200 -0.010 0.000 2.047 82 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 82 E C 2.057 178.651 176.600 -0.010 0.000 0.987 82 E CA 1.338 57.733 56.400 -0.008 0.000 0.799 82 E CB -0.052 29.645 29.700 -0.006 0.000 0.752 82 E HN 0.739 nan 8.360 nan 0.000 0.449 83 E N 0.475 120.667 120.200 -0.014 0.000 2.118 83 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 83 E C 2.164 178.751 176.600 -0.023 0.000 0.992 83 E CA 0.801 57.190 56.400 -0.018 0.000 0.804 83 E CB -0.151 29.537 29.700 -0.021 0.000 0.741 83 E HN 0.072 nan 8.360 nan 0.000 0.458 84 L N 1.630 122.839 121.223 -0.023 0.000 2.017 84 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 84 L C 2.446 179.304 176.870 -0.021 0.000 1.073 84 L CA 2.825 57.649 54.840 -0.026 0.000 0.745 84 L CB -0.871 41.173 42.059 -0.024 0.000 0.894 84 L HN -0.026 nan 8.230 nan 0.000 0.432 85 K N -0.295 120.097 120.400 -0.013 0.000 2.032 85 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 85 K C 1.929 178.526 176.600 -0.004 0.000 1.048 85 K CA 1.963 58.246 56.287 -0.006 0.000 0.927 85 K CB -1.634 30.864 32.500 -0.003 0.000 0.712 85 K HN 0.614 nan 8.250 nan 0.000 0.441 86 N N 0.627 119.324 118.700 -0.005 0.000 2.069 86 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 86 N C 2.163 177.669 175.510 -0.008 0.000 1.031 86 N CA 1.824 54.873 53.050 -0.002 0.000 0.852 86 N CB -0.539 37.946 38.487 -0.004 0.000 1.018 86 N HN 0.498 nan 8.380 nan 0.000 0.423 87 S N 0.929 116.615 115.700 -0.025 0.000 2.368 87 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 87 S C 1.767 176.344 174.600 -0.038 0.000 1.030 87 S CA 1.038 59.210 58.200 -0.046 0.000 0.999 87 S CB -0.098 63.063 63.200 -0.066 0.000 0.844 87 S HN 0.379 nan 8.310 nan 0.000 0.459 88 K N 0.639 121.025 120.400 -0.024 0.000 2.097 88 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 88 K C 1.974 178.586 176.600 0.020 0.000 1.049 88 K CA 1.040 57.322 56.287 -0.009 0.000 0.933 88 K CB -0.294 32.203 32.500 -0.006 0.000 0.717 88 K HN 0.167 nan 8.250 nan 0.000 0.442 89 V N 1.041 120.970 119.914 0.025 0.000 2.427 89 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 89 V C 2.238 178.378 176.094 0.077 0.000 1.051 89 V CA 1.939 64.266 62.300 0.046 0.000 1.048 89 V CB -0.434 31.411 31.823 0.036 0.000 0.666 89 V HN 0.340 nan 8.190 nan 0.000 0.456 90 A N -0.184 122.678 122.820 0.069 0.000 1.929 90 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 90 A C 2.307 179.997 177.584 0.176 0.000 1.176 90 A CA 1.862 53.971 52.037 0.121 0.000 0.628 90 A CB -0.407 18.619 19.000 0.043 0.000 0.816 90 A HN 0.518 nan 8.150 nan 0.000 0.444 91 K N -0.211 120.244 120.400 0.092 0.000 2.032 91 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 91 K C 2.165 178.919 176.600 0.257 0.000 1.048 91 K CA 2.056 58.438 56.287 0.158 0.000 0.927 91 K CB -0.341 32.188 32.500 0.048 0.000 0.712 91 K HN 0.460 nan 8.250 nan 0.000 0.441 92 E N 1.303 121.604 120.200 0.167 0.000 2.097 92 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 92 E C 1.776 178.471 176.600 0.158 0.000 1.000 92 E CA 1.956 58.442 56.400 0.143 0.000 0.804 92 E CB -0.708 29.048 29.700 0.094 0.000 0.740 92 E HN 0.678 nan 8.360 nan 0.000 0.454 93 E N -1.370 118.942 120.200 0.186 0.000 2.106 93 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 93 E C 2.007 178.713 176.600 0.177 0.000 0.984 93 E CA 1.195 57.697 56.400 0.169 0.000 0.806 93 E CB -0.205 29.604 29.700 0.182 0.000 0.750 93 E HN 0.704 nan 8.360 nan 0.000 0.458 94 Y N 1.171 121.551 120.300 0.133 0.000 2.263 94 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 94 Y C 2.254 178.197 175.900 0.072 0.000 1.130 94 Y CA 0.811 59.003 58.100 0.154 0.000 1.179 94 Y CB 0.121 38.766 38.460 0.307 0.000 0.998 94 Y HN -0.031 nan 8.280 nan 0.000 0.532 95 E N 0.569 120.913 120.200 0.241 0.000 2.070 95 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 95 E C 1.938 178.504 176.600 -0.057 0.000 1.004 95 E CA 1.686 58.128 56.400 0.070 0.000 0.805 95 E CB -0.318 29.461 29.700 0.131 0.000 0.744 95 E HN 0.622 nan 8.360 nan 0.000 0.451 96 E N 0.646 120.835 120.200 -0.019 0.000 2.085 96 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 96 E C 2.132 178.673 176.600 -0.098 0.000 0.994 96 E CA 1.166 57.524 56.400 -0.070 0.000 0.801 96 E CB -0.065 29.654 29.700 0.031 0.000 0.743 96 E HN 0.169 nan 8.360 nan 0.000 0.453 97 K N 0.525 120.898 120.400 -0.044 0.000 2.026 97 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 97 K C 2.182 178.742 176.600 -0.066 0.000 1.048 97 K CA 0.978 57.250 56.287 -0.026 0.000 0.929 97 K CB -0.095 32.310 32.500 -0.159 0.000 0.713 97 K HN 0.084 nan 8.250 nan 0.000 0.439 98 L N 1.116 122.258 121.223 -0.135 0.000 2.017 98 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 98 L C 2.530 179.252 176.870 -0.247 0.000 1.073 98 L CA 1.525 56.262 54.840 -0.170 0.000 0.745 98 L CB -0.751 41.161 42.059 -0.245 0.000 0.894 98 L HN 0.268 nan 8.230 nan 0.000 0.432 99 R N 0.029 120.291 120.500 -0.397 0.000 2.133 99 R HA -0.213 4.126 4.340 -0.000 0.000 0.247 99 R C 1.891 177.976 176.300 -0.358 0.000 1.151 99 R CA 1.873 57.685 56.100 -0.481 0.000 0.971 99 R CB -0.908 28.982 30.300 -0.684 0.000 0.866 99 R HN 0.214 nan 8.270 nan 0.000 0.447 100 F N 0.942 120.849 119.950 -0.072 0.000 2.743 100 F HA 0.243 4.770 4.527 -0.000 0.000 0.297 100 F C 1.931 177.705 175.800 -0.045 0.000 1.131 100 F CA -0.270 57.700 58.000 -0.050 0.000 1.426 100 F CB -0.233 38.745 39.000 -0.036 0.000 1.116 100 F HN -0.111 nan 8.300 nan 0.000 0.583 101 L N -0.516 120.756 121.223 0.080 0.000 2.046 101 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 101 L C 2.053 178.931 176.870 0.015 0.000 1.077 101 L CA 0.848 55.710 54.840 0.037 0.000 0.747 101 L CB -0.408 41.643 42.059 -0.013 0.000 0.896 101 L HN 0.130 nan 8.230 nan 0.000 0.432 102 L N 0.209 121.423 121.223 -0.015 0.000 2.599 102 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 102 L C 0.967 177.842 176.870 0.007 0.000 1.141 102 L CA 0.438 55.263 54.840 -0.024 0.000 0.877 102 L CB -0.600 41.422 42.059 -0.062 0.000 1.009 102 L HN 0.211 nan 8.230 nan 0.000 0.447 103 L N 1.797 123.045 121.223 0.042 0.000 2.483 103 L HA 0.079 4.419 4.340 -0.000 0.000 0.275 103 L C -1.447 175.445 176.870 0.036 0.000 1.220 103 L CA -1.214 53.658 54.840 0.052 0.000 0.833 103 L CB 0.054 42.165 42.059 0.086 0.000 1.102 103 L HN 0.026 nan 8.230 nan 0.000 0.490 104 P HA 0.108 nan 4.420 nan 0.000 0.271 104 P C -1.161 176.158 177.300 0.032 0.000 1.226 104 P CA -0.120 62.996 63.100 0.027 0.000 0.765 104 P CB 0.487 32.201 31.700 0.023 0.000 0.835 105 K N 2.147 122.567 120.400 0.032 0.000 2.205 105 K HA 0.140 4.460 4.320 -0.000 0.000 0.279 105 K C 0.295 176.917 176.600 0.037 0.000 1.027 105 K CA -0.649 55.661 56.287 0.038 0.000 0.932 105 K CB 0.639 33.163 32.500 0.039 0.000 1.032 105 K HN 0.443 nan 8.250 nan 0.000 0.466 106 D N 4.441 124.869 120.400 0.046 0.000 2.520 106 D HA -0.050 4.590 4.640 -0.000 0.000 0.243 106 D C -1.400 174.927 176.300 0.046 0.000 1.160 106 D CA -1.434 52.598 54.000 0.053 0.000 0.877 106 D CB 0.958 41.812 40.800 0.090 0.000 1.150 106 D HN 0.263 nan 8.370 nan 0.000 0.494 107 P HA -0.070 nan 4.420 nan 0.000 0.230 107 P C 0.506 177.794 177.300 -0.020 0.000 1.158 107 P CA 0.409 63.511 63.100 0.003 0.000 0.769 107 P CB 0.366 32.062 31.700 -0.006 0.000 0.807 108 N N 0.145 118.820 118.700 -0.042 0.000 2.515 108 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 108 N C 1.147 176.668 175.510 0.020 0.000 1.109 108 N CA 0.573 53.539 53.050 -0.140 0.000 0.903 108 N CB -0.556 37.682 38.487 -0.415 0.000 0.969 108 N HN 0.094 nan 8.380 nan 0.000 0.450 109 D N 1.226 121.709 120.400 0.138 0.000 2.149 109 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 109 D C 0.907 177.272 176.300 0.108 0.000 0.990 109 D CA 1.031 55.144 54.000 0.188 0.000 0.839 109 D CB -0.165 40.698 40.800 0.105 0.000 0.948 109 D HN 0.475 nan 8.370 nan 0.000 0.460 110 D N -0.132 120.296 120.400 0.047 0.000 2.319 110 D HA -0.023 4.617 4.640 -0.000 0.000 0.230 110 D C 0.194 176.477 176.300 -0.028 0.000 1.094 110 D CA 0.031 54.040 54.000 0.016 0.000 0.856 110 D CB -0.130 40.680 40.800 0.016 0.000 0.915 110 D HN 0.051 nan 8.370 nan 0.000 0.517 111 K N 0.552 120.924 120.400 -0.046 0.000 2.098 111 K HA 0.243 4.563 4.320 -0.000 0.000 0.258 111 K C 0.324 176.843 176.600 -0.136 0.000 0.973 111 K CA -0.838 55.385 56.287 -0.106 0.000 0.898 111 K CB 0.953 33.350 32.500 -0.172 0.000 1.057 111 K HN -0.059 nan 8.250 nan 0.000 0.447 112 N N 1.383 119.986 118.700 -0.162 0.000 2.354 112 N HA 0.223 4.963 4.740 -0.000 0.000 0.246 112 N C -0.058 175.339 175.510 -0.188 0.000 1.285 112 N CA -0.149 52.776 53.050 -0.208 0.000 0.925 112 N CB 0.207 38.585 38.487 -0.182 0.000 1.174 112 N HN 0.439 nan 8.380 nan 0.000 0.478 113 I N -2.889 117.561 120.570 -0.200 0.000 2.828 113 I HA 0.538 4.707 4.170 -0.000 0.000 0.302 113 I C -1.010 175.001 176.117 -0.176 0.000 1.101 113 I CA -0.974 60.231 61.300 -0.157 0.000 1.031 113 I CB 1.254 39.204 38.000 -0.084 0.000 1.231 113 I HN 0.106 nan 8.210 nan 0.000 0.427 114 I N 5.001 125.480 120.570 -0.153 0.000 2.353 114 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 114 I C -0.549 175.479 176.117 -0.149 0.000 0.992 114 I CA -0.337 60.870 61.300 -0.155 0.000 1.268 114 I CB 1.308 39.231 38.000 -0.128 0.000 1.387 114 I HN 0.566 nan 8.210 nan 0.000 0.478 115 L N 7.409 128.522 121.223 -0.183 0.000 2.322 115 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 115 L C -0.728 176.067 176.870 -0.124 0.000 1.014 115 L CA 0.056 54.791 54.840 -0.176 0.000 0.815 115 L CB 1.109 43.021 42.059 -0.244 0.000 1.247 115 L HN 0.625 nan 8.230 nan 0.000 0.421 116 E N 6.244 126.390 120.200 -0.090 0.000 2.234 116 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 116 E C -1.311 175.266 176.600 -0.038 0.000 0.877 116 E CA -0.543 55.826 56.400 -0.052 0.000 0.758 116 E CB 2.561 32.236 29.700 -0.041 0.000 1.170 116 E HN 0.529 nan 8.360 nan 0.000 0.415 117 I N 2.214 122.773 120.570 -0.017 0.000 2.533 117 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 117 I C -0.509 175.605 176.117 -0.005 0.000 1.056 117 I CA -0.856 60.433 61.300 -0.017 0.000 1.057 117 I CB 1.807 39.801 38.000 -0.009 0.000 1.240 117 I HN 0.284 nan 8.210 nan 0.000 0.423 118 R N 3.533 124.034 120.500 0.002 0.000 2.532 118 R HA 0.462 4.802 4.340 -0.000 0.000 0.297 118 R C -0.131 176.189 176.300 0.032 0.000 0.984 118 R CA -0.892 55.218 56.100 0.017 0.000 0.884 118 R CB 2.198 32.512 30.300 0.023 0.000 1.182 118 R HN 0.829 nan 8.270 nan 0.000 0.442 119 G N 1.482 110.305 108.800 0.038 0.000 2.254 119 G HA2 0.278 4.238 3.960 -0.000 0.000 0.253 119 G HA3 0.278 4.238 3.960 -0.000 0.000 0.253 119 G C 0.252 175.190 174.900 0.064 0.000 1.246 119 G CA 0.211 45.348 45.100 0.063 0.000 0.946 119 G HN 0.669 nan 8.290 nan 0.000 0.474 120 A N 3.270 126.139 122.820 0.082 0.000 3.563 120 A HA 0.878 5.198 4.320 -0.000 0.000 0.195 120 A C 1.383 179.008 177.584 0.069 0.000 1.891 120 A CA 0.510 52.589 52.037 0.070 0.000 1.864 120 A CB -0.428 18.619 19.000 0.078 0.000 1.323 120 A HN 1.669 nan 8.150 nan 0.000 0.390 121 A N -1.760 121.099 122.820 0.066 0.000 2.401 121 A HA 0.511 4.831 4.320 -0.000 0.000 0.259 121 A C 0.888 178.513 177.584 0.068 0.000 1.103 121 A CA 0.564 52.634 52.037 0.056 0.000 0.789 121 A CB -0.201 18.820 19.000 0.036 0.000 1.035 121 A HN 2.347 nan 8.150 nan 0.000 0.491 122 G N 0.602 109.462 108.800 0.100 0.000 2.738 122 G HA2 0.401 4.361 3.960 -0.000 0.000 0.195 122 G HA3 0.401 4.361 3.960 -0.000 0.000 0.195 122 G C 1.425 176.450 174.900 0.209 0.000 1.001 122 G CA 0.787 46.010 45.100 0.205 0.000 0.759 122 G HN 2.818 nan 8.290 nan 0.000 0.494 123 G N 0.677 109.541 108.800 0.106 0.000 2.498 123 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.251 123 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.251 123 G C 0.507 175.433 174.900 0.044 0.000 1.170 123 G CA 0.993 46.127 45.100 0.057 0.000 0.944 123 G HN 0.648 nan 8.290 nan 0.000 0.567 124 D N 0.624 121.031 120.400 0.012 0.000 2.123 124 D HA -0.014 4.626 4.640 -0.000 0.000 0.196 124 D C 2.303 178.615 176.300 0.020 0.000 0.992 124 D CA 1.540 55.544 54.000 0.006 0.000 0.833 124 D CB -0.134 40.654 40.800 -0.020 0.000 0.954 124 D HN 0.462 nan 8.370 nan 0.000 0.455 125 E N 0.148 120.359 120.200 0.019 0.000 2.160 125 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 125 E C 2.014 178.670 176.600 0.093 0.000 0.991 125 E CA 0.929 57.355 56.400 0.043 0.000 0.810 125 E CB -0.117 29.634 29.700 0.084 0.000 0.742 125 E HN 0.264 nan 8.360 nan 0.000 0.466 126 A N 1.116 124.003 122.820 0.112 0.000 1.930 126 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 126 A C 2.378 180.041 177.584 0.131 0.000 1.175 126 A CA 1.672 53.795 52.037 0.143 0.000 0.627 126 A CB -0.371 18.700 19.000 0.119 0.000 0.815 126 A HN 0.268 nan 8.150 nan 0.000 0.443 127 A N -0.485 122.384 122.820 0.082 0.000 1.898 127 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 127 A C 1.958 179.574 177.584 0.053 0.000 1.181 127 A CA 1.531 53.601 52.037 0.055 0.000 0.620 127 A CB -0.529 18.494 19.000 0.037 0.000 0.819 127 A HN 0.363 nan 8.150 nan 0.000 0.442 128 L N -1.536 119.722 121.223 0.059 0.000 1.990 128 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 128 L C 2.300 179.230 176.870 0.099 0.000 1.072 128 L CA 1.957 56.831 54.840 0.056 0.000 0.755 128 L CB -1.473 40.606 42.059 0.034 0.000 0.889 128 L HN 0.502 nan 8.230 nan 0.000 0.432 129 F N 0.310 120.235 119.950 -0.043 0.000 2.171 129 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 129 F C 2.336 178.100 175.800 -0.060 0.000 1.090 129 F CA 0.966 58.932 58.000 -0.056 0.000 1.293 129 F CB -0.625 38.342 39.000 -0.056 0.000 1.013 129 F HN 0.068 nan 8.300 nan 0.000 0.486 130 A N 0.271 123.035 122.820 -0.092 0.000 1.917 130 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 130 A C 2.562 180.056 177.584 -0.149 0.000 1.182 130 A CA 1.880 53.816 52.037 -0.169 0.000 0.633 130 A CB -1.788 17.186 19.000 -0.044 0.000 0.819 130 A HN 0.491 nan 8.150 nan 0.000 0.448 131 G N -0.374 108.382 108.800 -0.074 0.000 2.418 131 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 131 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 131 G C 1.161 176.008 174.900 -0.088 0.000 1.158 131 G CA 1.169 46.239 45.100 -0.050 0.000 0.771 131 G HN 0.476 nan 8.290 nan 0.000 0.545 132 D N 0.662 120.996 120.400 -0.110 0.000 2.097 132 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 132 D C 2.659 178.793 176.300 -0.278 0.000 0.989 132 D CA 0.543 54.473 54.000 -0.117 0.000 0.827 132 D CB -0.306 40.518 40.800 0.039 0.000 0.966 132 D HN 0.292 nan 8.370 nan 0.000 0.456 133 L N 0.263 121.186 121.223 -0.499 0.000 2.083 133 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 133 L C 2.459 179.177 176.870 -0.252 0.000 1.083 133 L CA 0.452 54.968 54.840 -0.539 0.000 0.752 133 L CB -0.348 41.356 42.059 -0.591 0.000 0.899 133 L HN 0.084 nan 8.230 nan 0.000 0.433 134 L N 0.270 121.441 121.223 -0.086 0.000 2.027 134 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 134 L C 1.392 178.236 176.870 -0.044 0.000 1.074 134 L CA 1.285 56.169 54.840 0.074 0.000 0.745 134 L CB -0.663 41.437 42.059 0.068 0.000 0.898 134 L HN 0.288 nan 8.230 nan 0.000 0.433 138 Q N 1.001 120.624 119.800 -0.295 0.000 2.079 138 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 138 Q C 1.625 177.482 176.000 -0.239 0.000 0.974 138 Q CA 1.522 56.882 55.803 -0.739 0.000 0.840 138 Q CB 0.185 28.470 28.738 -0.756 0.000 0.898 138 Q HN 0.166 nan 8.270 nan 0.000 0.430 139 K N -0.347 119.988 120.400 -0.110 0.000 2.103 139 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 139 K C 1.894 178.512 176.600 0.030 0.000 1.052 139 K CA 0.885 57.148 56.287 -0.041 0.000 0.945 139 K CB -0.464 32.016 32.500 -0.034 0.000 0.722 139 K HN 0.284 nan 8.250 nan 0.000 0.443 140 Y N 1.900 122.178 120.300 -0.035 0.000 2.145 140 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 140 Y C 2.242 178.095 175.900 -0.078 0.000 1.145 140 Y CA 1.382 59.467 58.100 -0.026 0.000 1.148 140 Y CB -0.583 37.934 38.460 0.095 0.000 0.981 140 Y HN 0.061 nan 8.280 nan 0.000 0.507 141 A N 0.020 122.881 122.820 0.069 0.000 1.908 141 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 141 A C 2.091 179.609 177.584 -0.109 0.000 1.181 141 A CA 2.082 54.170 52.037 0.086 0.000 0.627 141 A CB -1.103 18.244 19.000 0.578 0.000 0.818 141 A HN 0.492 nan 8.150 nan 0.000 0.445 142 E N 0.358 120.518 120.200 -0.066 0.000 2.033 142 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 142 E C 2.048 178.539 176.600 -0.181 0.000 1.011 142 E CA 1.383 57.731 56.400 -0.086 0.000 0.815 142 E CB -0.926 28.738 29.700 -0.062 0.000 0.755 142 E HN 0.779 nan 8.360 nan 0.000 0.451 143 N N 0.765 119.337 118.700 -0.213 0.000 2.060 143 N HA -0.170 4.570 4.740 -0.000 0.000 0.195 143 N C 1.731 176.992 175.510 -0.414 0.000 1.028 143 N CA 1.544 54.443 53.050 -0.253 0.000 0.861 143 N CB -0.438 37.929 38.487 -0.200 0.000 1.029 143 N HN 0.288 nan 8.380 nan 0.000 0.428 144 Q N -0.477 118.864 119.800 -0.765 0.000 2.482 144 Q HA 0.130 4.470 4.340 -0.000 0.000 0.209 144 Q C 0.966 176.503 176.000 -0.772 0.000 0.961 144 Q CA 0.638 55.804 55.803 -1.061 0.000 0.945 144 Q CB -0.114 27.249 28.738 -2.291 0.000 1.012 144 Q HN 0.541 nan 8.270 nan 0.000 0.515 145 G N -0.017 108.527 108.800 -0.425 0.000 2.148 145 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 145 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 145 G C -0.306 174.618 174.900 0.039 0.000 0.981 145 G CA 0.088 45.097 45.100 -0.151 0.000 0.670 145 G HN 0.146 nan 8.290 nan 0.000 0.528 146 W N 0.284 121.575 121.300 -0.014 0.000 2.183 146 W HA 0.644 5.304 4.660 -0.000 0.000 0.348 146 W C 0.773 177.326 176.519 0.058 0.000 1.257 146 W CA -1.465 55.892 57.345 0.020 0.000 1.324 146 W CB 0.483 29.960 29.460 0.028 0.000 1.144 146 W HN 0.136 nan 8.180 nan 0.000 0.622 147 K N 1.347 121.934 120.400 0.310 0.000 2.201 147 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 147 K C -1.498 175.251 176.600 0.249 0.000 1.027 147 K CA -0.425 55.992 56.287 0.216 0.000 0.909 147 K CB 0.471 33.041 32.500 0.118 0.000 1.062 147 K HN 0.258 nan 8.250 nan 0.000 0.465 148 F N 4.355 124.366 119.950 0.102 0.000 2.532 148 F HA 0.260 4.787 4.527 -0.000 0.000 0.365 148 F C -0.994 174.839 175.800 0.055 0.000 1.112 148 F CA -0.583 57.472 58.000 0.091 0.000 1.082 148 F CB 1.043 40.115 39.000 0.120 0.000 1.319 148 F HN 0.521 nan 8.300 nan 0.000 0.457 149 E N 4.733 124.934 120.200 0.002 0.000 2.146 149 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 149 E C -0.417 176.169 176.600 -0.023 0.000 0.989 149 E CA -0.741 55.678 56.400 0.032 0.000 0.799 149 E CB 2.169 31.858 29.700 -0.018 0.000 1.088 149 E HN 0.311 nan 8.360 nan 0.000 0.397 153 A N 1.495 124.329 122.820 0.024 0.000 2.594 153 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 153 A C -1.454 176.145 177.584 0.026 0.000 1.071 153 A CA -0.229 51.826 52.037 0.029 0.000 0.685 153 A CB 2.198 21.222 19.000 0.040 0.000 1.285 153 A HN 0.321 nan 8.150 nan 0.000 0.405 154 S N 0.697 116.412 115.700 0.025 0.000 2.774 154 S HA 0.649 5.119 4.470 -0.000 0.000 0.297 154 S C -0.107 174.506 174.600 0.022 0.000 1.143 154 S CA 0.235 58.449 58.200 0.024 0.000 1.090 154 S CB 0.381 63.595 63.200 0.023 0.000 1.019 154 S HN 1.970 nan 8.310 nan 0.000 0.482 155 A N 3.759 126.591 122.820 0.021 0.000 2.286 155 A HA 0.507 4.827 4.320 -0.000 0.000 0.286 155 A C 0.889 178.483 177.584 0.017 0.000 1.097 155 A CA -0.564 51.485 52.037 0.019 0.000 0.821 155 A CB 0.231 19.242 19.000 0.018 0.000 1.076 155 A HN 0.943 nan 8.150 nan 0.000 0.490 156 N N -0.008 118.701 118.700 0.015 0.000 2.280 156 N HA 0.256 4.996 4.740 -0.000 0.000 0.192 156 N C 0.812 176.328 175.510 0.011 0.000 1.109 156 N CA 0.742 53.800 53.050 0.014 0.000 0.855 156 N CB 0.313 38.808 38.487 0.014 0.000 0.974 156 N HN 1.562 nan 8.380 nan 0.000 0.482 157 G N -0.696 108.110 108.800 0.010 0.000 2.160 157 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 157 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 157 G C 0.021 174.924 174.900 0.005 0.000 1.008 157 G CA 0.444 45.549 45.100 0.008 0.000 0.724 157 G HN 0.674 nan 8.290 nan 0.000 0.514 158 V N -0.964 118.953 119.914 0.005 0.000 3.374 158 V HA 0.544 4.664 4.120 -0.000 0.000 0.486 158 V C 1.340 177.435 176.094 0.002 0.000 1.595 158 V CA 1.422 63.723 62.300 0.002 0.000 1.863 158 V CB 0.007 31.828 31.823 -0.002 0.000 1.242 158 V HN 2.154 nan 8.190 nan 0.000 0.631 159 G N 0.365 109.168 108.800 0.005 0.000 2.157 159 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.248 159 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.248 159 G C 0.529 175.434 174.900 0.009 0.000 0.979 159 G CA 0.200 45.304 45.100 0.006 0.000 0.650 159 G HN 1.499 nan 8.290 nan 0.000 0.529 160 G N -1.023 107.783 108.800 0.011 0.000 2.473 160 G HA2 0.722 4.682 3.960 -0.000 0.000 0.321 160 G HA3 0.722 4.682 3.960 -0.000 0.000 0.321 160 G C -1.060 173.850 174.900 0.017 0.000 1.200 160 G CA -0.923 44.187 45.100 0.015 0.000 0.963 160 G HN 0.750 nan 8.290 nan 0.000 0.483 161 L N 1.194 122.427 121.223 0.018 0.000 2.277 161 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 161 L C 1.401 178.283 176.870 0.020 0.000 1.028 161 L CA -0.463 54.388 54.840 0.018 0.000 0.835 161 L CB 1.015 43.082 42.059 0.013 0.000 1.215 161 L HN 0.686 nan 8.230 nan 0.000 0.425 162 K N 2.615 123.028 120.400 0.021 0.000 2.002 162 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 162 K C -0.104 176.509 176.600 0.021 0.000 1.048 162 K CA 1.550 57.851 56.287 0.023 0.000 0.930 162 K CB 0.159 32.672 32.500 0.021 0.000 0.714 162 K HN 0.761 nan 8.250 nan 0.000 0.438 163 E N -0.874 119.338 120.200 0.020 0.000 2.430 163 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 163 E C -1.661 174.951 176.600 0.020 0.000 1.003 163 E CA -1.015 55.395 56.400 0.017 0.000 0.801 163 E CB 2.128 31.836 29.700 0.014 0.000 1.313 163 E HN -0.125 nan 8.360 nan 0.000 0.459 164 V N 1.116 121.041 119.914 0.019 0.000 2.971 164 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 164 V C -1.659 174.440 176.094 0.007 0.000 1.130 164 V CA -0.551 61.765 62.300 0.027 0.000 0.964 164 V CB 2.092 33.950 31.823 0.057 0.000 1.029 164 V HN 0.647 nan 8.190 nan 0.000 0.427 165 V N 5.305 125.216 119.914 -0.005 0.000 2.588 165 V HA 0.995 5.115 4.120 -0.000 0.000 0.304 165 V C 0.207 176.262 176.094 -0.066 0.000 1.042 165 V CA 0.272 62.547 62.300 -0.041 0.000 0.877 165 V CB 1.289 33.087 31.823 -0.042 0.000 0.996 165 V HN 1.302 nan 8.190 nan 0.000 0.425 169 S N 1.856 117.439 115.700 -0.196 0.000 2.542 169 S HA 1.039 5.509 4.470 -0.000 0.000 0.293 169 S C 0.269 174.750 174.600 -0.198 0.000 1.089 169 S CA -0.082 57.995 58.200 -0.204 0.000 0.961 169 S CB 2.153 65.295 63.200 -0.097 0.000 1.062 169 S HN 1.853 nan 8.310 nan 0.000 0.483 170 G N 0.081 108.745 108.800 -0.226 0.000 2.350 170 G HA2 0.431 4.391 3.960 -0.000 0.000 0.276 170 G HA3 0.431 4.391 3.960 -0.000 0.000 0.276 170 G C -1.156 173.692 174.900 -0.088 0.000 1.313 170 G CA -0.213 44.846 45.100 -0.068 0.000 0.903 170 G HN 0.953 nan 8.290 nan 0.000 0.490 171 Q N -0.532 119.343 119.800 0.125 0.000 2.286 171 Q HA 0.596 4.936 4.340 -0.000 0.000 0.267 171 Q C 1.002 177.063 176.000 0.101 0.000 1.028 171 Q CA 0.879 56.758 55.803 0.127 0.000 0.901 171 Q CB -0.105 28.748 28.738 0.192 0.000 1.183 171 Q HN 2.311 nan 8.270 nan 0.000 0.392 172 S N 1.475 117.188 115.700 0.023 0.000 3.410 172 S HA -0.167 4.303 4.470 -0.000 0.000 0.369 172 S C 1.253 175.827 174.600 -0.044 0.000 0.961 172 S CA 0.426 58.639 58.200 0.021 0.000 1.248 172 S CB -1.710 61.542 63.200 0.088 0.000 0.914 172 S HN 0.890 nan 8.310 nan 0.000 0.497 173 V N -0.371 119.366 119.914 -0.295 0.000 2.427 173 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 173 V C 1.706 177.646 176.094 -0.257 0.000 1.051 173 V CA 2.164 64.064 62.300 -0.667 0.000 1.048 173 V CB -0.639 30.573 31.823 -1.019 0.000 0.666 173 V HN 0.823 nan 8.190 nan 0.000 0.456 174 Y N 2.044 122.201 120.300 -0.238 0.000 2.242 174 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 174 Y C 2.837 178.674 175.900 -0.105 0.000 1.137 174 Y CA 1.393 59.394 58.100 -0.165 0.000 1.181 174 Y CB -0.390 37.977 38.460 -0.155 0.000 0.989 174 Y HN 0.376 nan 8.280 nan 0.000 0.527 175 S N -0.512 115.174 115.700 -0.022 0.000 2.440 175 S HA -0.185 4.285 4.470 -0.000 0.000 0.240 175 S C 1.730 176.333 174.600 0.004 0.000 1.014 175 S CA 1.391 59.571 58.200 -0.035 0.000 0.980 175 S CB -0.262 62.979 63.200 0.069 0.000 0.775 175 S HN 0.411 nan 8.310 nan 0.000 0.499 176 K N 0.342 120.794 120.400 0.087 0.000 2.350 176 K HA 0.392 4.712 4.320 -0.000 0.000 0.196 176 K C 1.624 178.361 176.600 0.228 0.000 1.084 176 K CA 0.283 56.732 56.287 0.271 0.000 0.967 176 K CB -0.072 32.761 32.500 0.555 0.000 0.950 176 K HN 0.402 nan 8.250 nan 0.000 0.512 177 L N 1.697 122.949 121.223 0.048 0.000 2.640 177 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 177 L C 1.981 178.730 176.870 -0.201 0.000 1.123 177 L CA 0.075 54.925 54.840 0.018 0.000 0.900 177 L CB 0.064 42.138 42.059 0.025 0.000 1.146 177 L HN 0.118 nan 8.230 nan 0.000 0.484 178 K N -0.184 119.880 120.400 -0.560 0.000 2.209 178 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 178 K C 1.253 177.544 176.600 -0.516 0.000 1.048 178 K CA 1.516 57.309 56.287 -0.823 0.000 0.940 178 K CB -0.408 31.213 32.500 -1.465 0.000 0.729 178 K HN 0.246 nan 8.250 nan 0.000 0.451 179 Y N 1.792 122.017 120.300 -0.125 0.000 2.546 179 Y HA 0.081 4.631 4.550 -0.000 0.000 0.287 179 Y C 1.677 177.591 175.900 0.023 0.000 1.158 179 Y CA 0.239 58.308 58.100 -0.051 0.000 1.307 179 Y CB 0.069 38.500 38.460 -0.048 0.000 1.036 179 Y HN 0.083 nan 8.280 nan 0.000 0.532 180 E N -0.008 120.291 120.200 0.165 0.000 2.427 180 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 180 E C 0.359 177.130 176.600 0.285 0.000 1.028 180 E CA 0.242 56.809 56.400 0.278 0.000 0.864 180 E CB -0.222 29.594 29.700 0.192 0.000 0.813 180 E HN 0.146 nan 8.360 nan 0.000 0.514 181 S N 0.919 116.700 115.700 0.134 0.000 2.509 181 S HA 0.414 4.884 4.470 -0.000 0.000 0.287 181 S C 0.578 175.273 174.600 0.159 0.000 1.248 181 S CA 0.434 58.707 58.200 0.120 0.000 1.089 181 S CB 0.709 63.941 63.200 0.052 0.000 0.900 181 S HN 0.421 nan 8.310 nan 0.000 0.496 182 G N 1.545 110.473 108.800 0.213 0.000 2.351 182 G HA2 0.470 4.430 3.960 -0.000 0.000 0.279 182 G HA3 0.470 4.430 3.960 -0.000 0.000 0.279 182 G C -1.548 173.525 174.900 0.288 0.000 1.297 182 G CA -0.361 44.846 45.100 0.178 0.000 0.886 182 G HN 0.903 nan 8.290 nan 0.000 0.493 183 A N 0.075 123.025 122.820 0.217 0.000 2.274 183 A HA 0.764 5.084 4.320 -0.000 0.000 0.309 183 A C -0.405 177.360 177.584 0.301 0.000 1.226 183 A CA -0.408 51.786 52.037 0.262 0.000 0.853 183 A CB 0.274 19.368 19.000 0.155 0.000 1.146 183 A HN 0.690 nan 8.150 nan 0.000 0.518 184 H N 2.283 121.521 119.070 0.279 0.000 2.638 184 H HA 0.266 4.822 4.556 -0.000 0.000 0.317 184 H C -0.239 175.381 175.328 0.486 0.000 1.006 184 H CA -0.484 55.839 56.048 0.458 0.000 1.222 184 H CB 1.396 31.442 29.762 0.473 0.000 1.419 184 H HN 0.756 nan 8.280 nan 0.000 0.489 185 R N 3.074 123.852 120.500 0.463 0.000 2.297 185 R HA 0.329 4.669 4.340 -0.000 0.000 0.308 185 R C -0.935 175.416 176.300 0.084 0.000 1.029 185 R CA -0.514 55.723 56.100 0.228 0.000 0.929 185 R CB 1.117 31.507 30.300 0.151 0.000 1.046 185 R HN 0.335 nan 8.270 nan 0.000 0.461 186 V N 4.594 124.329 119.914 -0.299 0.000 2.547 186 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 186 V C -1.081 174.882 176.094 -0.217 0.000 1.040 186 V CA -0.419 61.562 62.300 -0.532 0.000 0.913 186 V CB 1.892 32.914 31.823 -1.336 0.000 0.992 186 V HN 0.868 nan 8.190 nan 0.000 0.449 187 Q N 6.661 126.420 119.800 -0.069 0.000 2.309 187 Q HA 0.673 5.013 4.340 -0.000 0.000 0.270 187 Q C -0.774 175.229 176.000 0.005 0.000 1.023 187 Q CA -0.595 55.188 55.803 -0.035 0.000 0.758 187 Q CB 2.116 30.861 28.738 0.012 0.000 1.247 187 Q HN 0.877 nan 8.270 nan 0.000 0.455 188 R N -0.860 119.591 120.500 -0.081 0.000 2.712 188 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 188 R C -1.659 174.590 176.300 -0.084 0.000 1.032 188 R CA -0.850 55.178 56.100 -0.120 0.000 0.874 188 R CB 0.690 30.679 30.300 -0.518 0.000 1.256 188 R HN 0.235 nan 8.270 nan 0.000 0.468 189 V N 2.644 122.520 119.914 -0.064 0.000 2.389 189 V HA 0.289 4.409 4.120 -0.000 0.000 0.264 189 V C -1.940 174.110 176.094 -0.074 0.000 1.049 189 V CA -1.639 60.639 62.300 -0.037 0.000 0.932 189 V CB 0.670 32.486 31.823 -0.012 0.000 1.011 189 V HN 0.670 nan 8.190 nan 0.000 0.475 190 P HA 0.021 nan 4.420 nan 0.000 0.266 190 P C 1.114 178.373 177.300 -0.069 0.000 1.193 190 P CA 0.057 63.105 63.100 -0.088 0.000 0.770 190 P CB 0.654 32.296 31.700 -0.096 0.000 0.836 191 V N 1.490 121.365 119.914 -0.065 0.000 2.594 191 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 191 V C 2.405 178.476 176.094 -0.037 0.000 1.069 191 V CA 2.476 64.750 62.300 -0.043 0.000 1.082 191 V CB -1.328 30.475 31.823 -0.034 0.000 0.680 191 V HN 0.700 nan 8.190 nan 0.000 0.469 192 T N -0.691 113.835 114.554 -0.047 0.000 2.962 192 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 192 T C 0.839 175.513 174.700 -0.043 0.000 1.088 192 T CA 0.661 62.734 62.100 -0.045 0.000 1.127 192 T CB -0.208 68.625 68.868 -0.057 0.000 0.883 192 T HN 0.572 nan 8.240 nan 0.000 0.493 193 E N 0.884 121.057 120.200 -0.045 0.000 2.259 193 E HA 0.262 4.612 4.350 -0.000 0.000 0.281 193 E C 0.993 177.579 176.600 -0.023 0.000 1.037 193 E CA 0.048 56.425 56.400 -0.037 0.000 0.854 193 E CB 1.065 30.742 29.700 -0.037 0.000 1.051 193 E HN 0.210 nan 8.360 nan 0.000 0.409 194 S N 3.204 118.893 115.700 -0.019 0.000 2.503 194 S HA -0.008 4.462 4.470 -0.000 0.000 0.215 194 S C 0.840 175.436 174.600 -0.008 0.000 1.003 194 S CA 0.034 58.227 58.200 -0.012 0.000 0.910 194 S CB 0.056 63.249 63.200 -0.011 0.000 0.790 194 S HN 0.617 nan 8.310 nan 0.000 0.514 195 Q N 0.586 120.382 119.800 -0.008 0.000 2.247 195 Q HA 0.364 4.703 4.340 -0.000 0.000 0.204 195 Q C 1.044 177.044 176.000 0.000 0.000 0.872 195 Q CA 0.198 55.999 55.803 -0.003 0.000 0.951 195 Q CB 0.532 29.268 28.738 -0.003 0.000 1.099 195 Q HN 0.716 nan 8.270 nan 0.000 0.501 196 G N 2.128 110.928 108.800 -0.000 0.000 2.148 196 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 196 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 196 G C -0.061 174.844 174.900 0.008 0.000 0.981 196 G CA -0.187 44.915 45.100 0.004 0.000 0.670 196 G HN 0.246 nan 8.290 nan 0.000 0.528 197 R N -0.180 120.325 120.500 0.008 0.000 2.389 197 R HA 0.426 4.766 4.340 -0.000 0.000 0.295 197 R C 0.240 176.556 176.300 0.026 0.000 1.075 197 R CA -0.456 55.655 56.100 0.018 0.000 1.005 197 R CB 1.425 31.738 30.300 0.021 0.000 0.987 197 R HN 0.075 nan 8.270 nan 0.000 0.452 198 V N 3.911 123.842 119.914 0.029 0.000 2.432 198 V HA 0.027 4.147 4.120 -0.000 0.000 0.271 198 V C 0.011 176.138 176.094 0.054 0.000 1.046 198 V CA -0.287 62.030 62.300 0.028 0.000 0.945 198 V CB 0.527 32.358 31.823 0.015 0.000 0.992 198 V HN 0.617 nan 8.190 nan 0.000 0.471 199 H N 3.115 122.152 119.070 -0.054 0.000 2.473 199 H HA 0.483 5.039 4.556 -0.000 0.000 0.327 199 H C -0.021 175.267 175.328 -0.067 0.000 1.105 199 H CA -0.048 55.967 56.048 -0.055 0.000 1.280 199 H CB 1.319 31.044 29.762 -0.063 0.000 1.450 199 H HN 0.644 nan 8.280 nan 0.000 0.492 200 T N 4.289 118.536 114.554 -0.511 0.000 2.767 200 T HA 0.470 4.820 4.350 -0.000 0.000 0.284 200 T C -0.630 173.806 174.700 -0.440 0.000 0.973 200 T CA -0.611 61.272 62.100 -0.362 0.000 0.996 200 T CB 0.599 69.327 68.868 -0.233 0.000 0.927 200 T HN 0.597 nan 8.240 nan 0.000 0.456 201 S N 1.752 117.318 115.700 -0.223 0.000 2.667 201 S HA 0.811 5.281 4.470 -0.000 0.000 0.292 201 S C -0.511 174.083 174.600 -0.010 0.000 1.126 201 S CA -0.915 57.231 58.200 -0.091 0.000 0.881 201 S CB 2.096 65.305 63.200 0.015 0.000 1.132 201 S HN 0.631 nan 8.310 nan 0.000 0.492 202 T N 1.387 115.992 114.554 0.085 0.000 2.886 202 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 202 T C -0.944 173.893 174.700 0.228 0.000 1.012 202 T CA -0.501 61.706 62.100 0.178 0.000 0.982 202 T CB 1.650 70.596 68.868 0.130 0.000 1.018 202 T HN 0.813 nan 8.240 nan 0.000 0.451 203 A N 2.200 125.209 122.820 0.314 0.000 2.365 203 A HA 0.839 5.159 4.320 -0.000 0.000 0.318 203 A C 0.235 177.917 177.584 0.165 0.000 1.091 203 A CA -0.888 51.259 52.037 0.184 0.000 0.763 203 A CB 0.900 19.950 19.000 0.083 0.000 1.248 203 A HN 0.831 nan 8.150 nan 0.000 0.442 204 T N -0.626 113.990 114.554 0.104 0.000 2.875 204 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 204 T C -0.372 174.357 174.700 0.048 0.000 0.995 204 T CA -0.624 61.547 62.100 0.117 0.000 1.060 204 T CB 1.265 70.187 68.868 0.090 0.000 0.967 204 T HN 0.579 nan 8.240 nan 0.000 0.476 205 V N 3.152 123.114 119.914 0.080 0.000 2.656 205 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 205 V C -0.840 175.280 176.094 0.043 0.000 1.051 205 V CA -0.921 61.382 62.300 0.006 0.000 0.893 205 V CB 1.669 33.449 31.823 -0.071 0.000 0.999 205 V HN 0.912 nan 8.190 nan 0.000 0.426 206 L N 5.796 127.015 121.223 -0.005 0.000 2.381 206 L HA 0.840 5.180 4.340 -0.000 0.000 0.274 206 L C -0.604 176.241 176.870 -0.041 0.000 0.988 206 L CA 0.110 54.947 54.840 -0.005 0.000 0.824 206 L CB 1.873 43.928 42.059 -0.006 0.000 1.263 206 L HN 0.449 nan 8.230 nan 0.000 0.410 210 E N 0.865 120.940 120.200 -0.208 0.000 2.376 210 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 210 E C -0.911 175.598 176.600 -0.152 0.000 1.009 210 E CA -0.158 56.145 56.400 -0.161 0.000 0.902 210 E CB 0.679 30.296 29.700 -0.138 0.000 0.972 210 E HN 0.206 nan 8.360 nan 0.000 0.439 211 V N 5.414 125.250 119.914 -0.130 0.000 2.409 211 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 211 V C -0.208 175.854 176.094 -0.054 0.000 1.020 211 V CA -0.851 61.388 62.300 -0.103 0.000 0.848 211 V CB 1.594 33.331 31.823 -0.143 0.000 0.990 211 V HN 0.661 nan 8.190 nan 0.000 0.430 212 E N 2.769 122.950 120.200 -0.032 0.000 2.354 212 E HA 0.090 4.440 4.350 -0.000 0.000 0.269 212 E C 1.047 177.655 176.600 0.013 0.000 1.036 212 E CA -0.097 56.294 56.400 -0.015 0.000 0.876 212 E CB 1.242 30.932 29.700 -0.016 0.000 1.009 212 E HN 0.818 nan 8.360 nan 0.000 0.416 213 E N 2.173 122.379 120.200 0.011 0.000 2.086 213 E HA -0.228 4.121 4.350 -0.000 0.000 0.200 213 E C 1.524 178.139 176.600 0.025 0.000 1.012 213 E CA 2.017 58.431 56.400 0.024 0.000 0.812 213 E CB 0.095 29.802 29.700 0.011 0.000 0.743 213 E HN 0.349 nan 8.360 nan 0.000 0.453 214 V N 0.923 120.843 119.914 0.010 0.000 2.277 214 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 214 V C 2.133 178.233 176.094 0.010 0.000 1.067 214 V CA 2.539 64.841 62.300 0.003 0.000 1.047 214 V CB -0.863 30.959 31.823 -0.002 0.000 0.649 214 V HN 0.310 nan 8.190 nan 0.000 0.447 215 E N -1.792 118.426 120.200 0.030 0.000 2.285 215 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 215 E C 0.240 176.906 176.600 0.110 0.000 0.997 215 E CA 0.678 57.107 56.400 0.049 0.000 0.845 215 E CB 0.176 29.903 29.700 0.044 0.000 0.782 215 E HN 0.727 nan 8.360 nan 0.000 0.491 216 Y N 0.813 121.090 120.300 -0.037 0.000 2.422 216 Y HA 0.208 4.758 4.550 -0.000 0.000 0.344 216 Y C -1.031 174.850 175.900 -0.032 0.000 1.097 216 Y CA -0.871 57.207 58.100 -0.037 0.000 1.307 216 Y CB 0.921 39.358 38.460 -0.040 0.000 1.102 216 Y HN -0.235 nan 8.280 nan 0.000 0.520 217 E N 4.160 124.249 120.200 -0.185 0.000 2.301 217 E HA 0.531 4.881 4.350 -0.000 0.000 0.275 217 E C -1.235 175.285 176.600 -0.134 0.000 1.030 217 E CA -0.024 56.312 56.400 -0.107 0.000 0.852 217 E CB 0.808 30.452 29.700 -0.094 0.000 1.060 217 E HN 0.615 nan 8.360 nan 0.000 0.401 218 I N 3.091 123.652 120.570 -0.015 0.000 2.447 218 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 218 I C -0.505 175.636 176.117 0.040 0.000 1.023 218 I CA -1.016 60.309 61.300 0.042 0.000 1.083 218 I CB 1.778 39.853 38.000 0.126 0.000 1.245 218 I HN 0.407 nan 8.210 nan 0.000 0.434 219 D N 8.700 129.119 120.400 0.032 0.000 2.417 219 D HA 0.096 4.736 4.640 -0.000 0.000 0.250 219 D C -1.676 174.647 176.300 0.038 0.000 1.166 219 D CA -1.721 52.291 54.000 0.020 0.000 0.881 219 D CB 1.720 42.522 40.800 0.004 0.000 1.164 219 D HN 0.200 nan 8.370 nan 0.000 0.467 220 P HA -0.126 nan 4.420 nan 0.000 0.219 220 P C 1.024 178.335 177.300 0.018 0.000 1.146 220 P CA 1.182 64.299 63.100 0.029 0.000 0.808 220 P CB 0.267 31.977 31.700 0.018 0.000 0.779 221 K N -0.508 119.897 120.400 0.008 0.000 2.152 221 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 221 K C 0.998 177.590 176.600 -0.013 0.000 1.048 221 K CA 1.298 57.583 56.287 -0.004 0.000 0.933 221 K CB -0.404 32.091 32.500 -0.008 0.000 0.721 221 K HN 0.152 nan 8.250 nan 0.000 0.447 222 D N 0.194 120.589 120.400 -0.008 0.000 2.336 222 D HA 0.057 4.696 4.640 -0.000 0.000 0.229 222 D C -0.135 176.139 176.300 -0.044 0.000 1.061 222 D CA 0.567 54.535 54.000 -0.054 0.000 0.875 222 D CB 0.136 40.913 40.800 -0.039 0.000 0.904 222 D HN 0.125 nan 8.370 nan 0.000 0.525 223 L N 0.146 121.377 121.223 0.014 0.000 2.346 223 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 223 L C 0.234 177.113 176.870 0.015 0.000 1.007 223 L CA -1.002 53.860 54.840 0.037 0.000 0.818 223 L CB 2.552 44.651 42.059 0.068 0.000 1.284 223 L HN -0.355 nan 8.230 nan 0.000 0.424 224 R N 1.835 122.344 120.500 0.016 0.000 2.295 224 R HA 0.607 4.947 4.340 -0.000 0.000 0.324 224 R C -1.528 174.789 176.300 0.028 0.000 0.968 224 R CA -0.445 55.663 56.100 0.014 0.000 0.837 224 R CB 1.418 31.719 30.300 0.002 0.000 1.133 224 R HN 0.435 nan 8.270 nan 0.000 0.450 225 V N 5.028 124.960 119.914 0.030 0.000 2.326 225 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 225 V C -0.701 175.422 176.094 0.049 0.000 1.015 225 V CA -0.820 61.505 62.300 0.041 0.000 0.823 225 V CB 1.374 33.217 31.823 0.033 0.000 1.009 225 V HN 0.776 nan 8.190 nan 0.000 0.436 226 D N 5.068 125.513 120.400 0.075 0.000 2.232 226 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 226 D C -0.293 176.121 176.300 0.190 0.000 1.093 226 D CA 0.007 54.073 54.000 0.109 0.000 0.845 226 D CB 2.482 43.330 40.800 0.081 0.000 1.124 226 D HN 0.345 nan 8.370 nan 0.000 0.467 227 I N 3.374 124.030 120.570 0.143 0.000 2.378 227 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 227 I C -0.669 175.524 176.117 0.127 0.000 0.992 227 I CA -0.835 60.510 61.300 0.076 0.000 1.154 227 I CB 0.690 38.681 38.000 -0.016 0.000 1.315 227 I HN 0.291 nan 8.210 nan 0.000 0.448 228 Y N 3.634 123.874 120.300 -0.099 0.000 2.638 228 Y HA 0.510 5.060 4.550 -0.000 0.000 0.335 228 Y C -0.988 174.819 175.900 -0.155 0.000 1.155 228 Y CA -1.362 56.681 58.100 -0.095 0.000 1.046 228 Y CB 0.854 39.307 38.460 -0.011 0.000 1.303 228 Y HN 0.341 nan 8.280 nan 0.000 0.460 229 H N 1.698 120.819 119.070 0.084 0.000 2.690 229 H HA 0.578 5.134 4.556 -0.000 0.000 0.314 229 H C 0.452 175.829 175.328 0.082 0.000 1.069 229 H CA 0.167 56.219 56.048 0.007 0.000 1.436 229 H CB 1.552 31.337 29.762 0.039 0.000 1.462 229 H HN 1.020 nan 8.280 nan 0.000 0.511 241 V N 1.842 121.802 119.914 0.077 0.000 2.530 241 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 241 V C 0.374 176.407 176.094 -0.102 0.000 1.048 241 V CA -0.605 61.699 62.300 0.006 0.000 0.997 241 V CB 1.023 32.833 31.823 -0.020 0.000 0.987 241 V HN 0.839 nan 8.190 nan 0.000 0.477 242 A N 3.732 126.361 122.820 -0.318 0.000 2.477 242 A HA 0.491 4.811 4.320 -0.000 0.000 0.246 242 A C 1.057 178.438 177.584 -0.339 0.000 1.078 242 A CA 0.472 52.102 52.037 -0.678 0.000 0.770 242 A CB 0.156 18.713 19.000 -0.737 0.000 1.011 242 A HN 1.150 nan 8.150 nan 0.000 0.494 243 T N -1.028 113.334 114.554 -0.320 0.000 3.058 243 T HA 0.519 4.869 4.350 -0.000 0.000 0.278 243 T C 0.512 175.053 174.700 -0.266 0.000 0.974 243 T CA 0.554 62.523 62.100 -0.219 0.000 0.893 243 T CB -0.161 68.622 68.868 -0.140 0.000 1.138 243 T HN 1.252 nan 8.240 nan 0.000 0.529 244 A N 1.396 123.948 122.820 -0.446 0.000 2.331 244 A HA 0.715 5.035 4.320 -0.000 0.000 0.283 244 A C -0.357 176.850 177.584 -0.629 0.000 1.142 244 A CA -0.481 51.180 52.037 -0.626 0.000 0.812 244 A CB 0.680 19.054 19.000 -1.043 0.000 1.074 244 A HN 0.401 nan 8.150 nan 0.000 0.497 245 V N 3.387 123.130 119.914 -0.285 0.000 2.525 245 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 245 V C 0.078 176.250 176.094 0.129 0.000 1.034 245 V CA -0.628 61.648 62.300 -0.040 0.000 0.863 245 V CB 1.503 33.302 31.823 -0.039 0.000 0.999 245 V HN 0.966 nan 8.190 nan 0.000 0.423 246 R N 5.160 125.822 120.500 0.269 0.000 2.338 246 R HA 0.712 5.052 4.340 -0.000 0.000 0.317 246 R C -1.397 174.963 176.300 0.100 0.000 0.968 246 R CA -0.528 55.685 56.100 0.188 0.000 0.849 246 R CB 1.139 31.540 30.300 0.168 0.000 1.128 246 R HN 0.721 nan 8.270 nan 0.000 0.448 247 I N 6.505 127.116 120.570 0.068 0.000 2.406 247 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 247 I C -0.313 175.835 176.117 0.051 0.000 0.999 247 I CA -0.845 60.488 61.300 0.055 0.000 1.124 247 I CB 1.993 40.023 38.000 0.050 0.000 1.289 247 I HN 0.508 nan 8.210 nan 0.000 0.441 248 I N 5.124 125.723 120.570 0.048 0.000 2.389 248 I HA 0.234 4.403 4.170 -0.000 0.000 0.288 248 I C 0.082 176.244 176.117 0.075 0.000 0.999 248 I CA -0.593 60.734 61.300 0.046 0.000 1.129 248 I CB 1.457 39.465 38.000 0.014 0.000 1.288 248 I HN 0.576 nan 8.210 nan 0.000 0.444 249 H N 7.218 126.287 119.070 -0.000 0.000 2.934 249 H HA 0.226 4.782 4.556 -0.000 0.000 0.273 249 H C 0.469 175.801 175.328 0.006 0.000 1.121 249 H CA -0.186 55.871 56.048 0.015 0.000 1.451 249 H CB 1.141 30.919 29.762 0.026 0.000 1.469 249 H HN 0.681 nan 8.280 nan 0.000 0.476 250 L N 6.251 127.291 121.223 -0.305 0.000 2.056 250 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 250 L C -0.564 176.169 176.870 -0.227 0.000 1.078 250 L CA 0.569 55.287 54.840 -0.203 0.000 0.749 250 L CB -1.284 40.690 42.059 -0.142 0.000 0.901 250 L HN 0.533 nan 8.230 nan 0.000 0.433 251 P HA -0.125 nan 4.420 nan 0.000 0.222 251 P C 1.301 178.586 177.300 -0.024 0.000 1.147 251 P CA 1.510 64.521 63.100 -0.147 0.000 0.790 251 P CB -0.061 31.589 31.700 -0.085 0.000 0.780 252 T N -7.092 107.443 114.554 -0.032 0.000 2.985 252 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 252 T C 0.718 175.354 174.700 -0.106 0.000 1.021 252 T CA -0.236 61.808 62.100 -0.094 0.000 0.957 252 T CB -0.670 68.072 68.868 -0.211 0.000 1.047 252 T HN -0.109 nan 8.240 nan 0.000 0.511 253 N N 1.061 119.727 118.700 -0.057 0.000 2.714 253 N HA -0.129 4.611 4.740 -0.000 0.000 0.250 253 N C -0.495 174.994 175.510 -0.035 0.000 1.117 253 N CA 0.484 53.509 53.050 -0.042 0.000 0.719 253 N CB -1.939 36.522 38.487 -0.043 0.000 1.081 253 N HN 0.575 nan 8.380 nan 0.000 0.557 254 I N 0.844 121.404 120.570 -0.018 0.000 2.471 254 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 254 I C 0.812 176.939 176.117 0.016 0.000 1.079 254 I CA 0.306 61.593 61.300 -0.022 0.000 1.398 254 I CB 0.681 38.651 38.000 -0.050 0.000 1.403 254 I HN -0.011 nan 8.210 nan 0.000 0.530 255 K N 5.900 126.301 120.400 0.001 0.000 2.324 255 K HA 0.745 5.065 4.320 -0.000 0.000 0.253 255 K C -1.668 174.938 176.600 0.010 0.000 0.932 255 K CA -0.585 55.709 56.287 0.011 0.000 0.799 255 K CB 1.903 34.405 32.500 0.002 0.000 1.154 255 K HN 0.371 nan 8.250 nan 0.000 0.425 256 V N 2.776 122.702 119.914 0.021 0.000 2.789 256 V HA 0.443 4.563 4.120 -0.000 0.000 0.311 256 V C -0.763 175.358 176.094 0.044 0.000 1.073 256 V CA -0.810 61.502 62.300 0.021 0.000 0.921 256 V CB 1.963 33.792 31.823 0.009 0.000 1.009 256 V HN 0.923 nan 8.190 nan 0.000 0.426 260 E N 1.580 121.762 120.200 -0.029 0.000 2.097 260 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 260 E C 0.022 176.609 176.600 -0.022 0.000 1.000 260 E CA 1.230 57.619 56.400 -0.017 0.000 0.804 260 E CB 0.166 29.863 29.700 -0.005 0.000 0.740 260 E HN 0.363 nan 8.360 nan 0.000 0.454 261 E N 0.492 120.674 120.200 -0.030 0.000 2.392 261 E HA 0.031 4.381 4.350 -0.000 0.000 0.259 261 E C 1.024 177.603 176.600 -0.035 0.000 1.108 261 E CA -0.020 56.363 56.400 -0.028 0.000 0.916 261 E CB 0.556 30.238 29.700 -0.030 0.000 0.989 261 E HN 0.088 nan 8.360 nan 0.000 0.432 262 R N 0.289 120.773 120.500 -0.026 0.000 2.276 262 R HA 0.001 4.341 4.340 -0.000 0.000 0.203 262 R C 0.946 177.227 176.300 -0.032 0.000 1.017 262 R CA 0.491 56.576 56.100 -0.024 0.000 1.010 262 R CB -0.306 29.986 30.300 -0.014 0.000 0.900 262 R HN 0.615 nan 8.270 nan 0.000 0.469 263 T N -3.793 110.738 114.554 -0.037 0.000 2.907 263 T HA 0.179 4.529 4.350 -0.000 0.000 0.292 263 T C 0.907 175.573 174.700 -0.057 0.000 1.043 263 T CA -0.864 61.211 62.100 -0.042 0.000 1.003 263 T CB 2.877 71.727 68.868 -0.030 0.000 1.084 263 T HN -0.000 nan 8.240 nan 0.000 0.483 264 Q N 0.503 120.263 119.800 -0.066 0.000 2.061 264 Q HA -0.271 4.068 4.340 -0.000 0.000 0.204 264 Q C 2.102 178.071 176.000 -0.052 0.000 0.984 264 Q CA 2.160 57.918 55.803 -0.075 0.000 0.846 264 Q CB -0.229 28.465 28.738 -0.074 0.000 0.902 264 Q HN 0.813 nan 8.270 nan 0.000 0.421 265 Q N 0.438 120.215 119.800 -0.039 0.000 2.077 265 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 265 Q C 2.197 178.180 176.000 -0.027 0.000 0.989 265 Q CA 3.321 59.107 55.803 -0.028 0.000 0.853 265 Q CB -0.487 28.238 28.738 -0.022 0.000 0.907 265 Q HN 0.409 nan 8.270 nan 0.000 0.418 266 K N 0.386 120.769 120.400 -0.029 0.000 2.057 266 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 266 K C 1.818 178.400 176.600 -0.031 0.000 1.049 266 K CA 1.665 57.935 56.287 -0.027 0.000 0.931 266 K CB -1.144 31.341 32.500 -0.025 0.000 0.714 266 K HN 0.432 nan 8.250 nan 0.000 0.440 267 N N -0.109 118.566 118.700 -0.042 0.000 2.188 267 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 267 N C 1.987 177.476 175.510 -0.034 0.000 1.018 267 N CA 0.973 53.996 53.050 -0.045 0.000 0.858 267 N CB -0.196 38.248 38.487 -0.073 0.000 0.989 267 N HN 0.467 nan 8.380 nan 0.000 0.426 268 R N 1.300 121.781 120.500 -0.032 0.000 2.083 268 R HA -0.130 4.209 4.340 -0.000 0.000 0.237 268 R C 0.833 177.125 176.300 -0.014 0.000 1.137 268 R CA 1.555 57.644 56.100 -0.018 0.000 0.951 268 R CB -0.139 30.151 30.300 -0.016 0.000 0.851 268 R HN 0.120 nan 8.270 nan 0.000 0.434 269 D N 0.420 120.809 120.400 -0.017 0.000 2.117 269 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 269 D C 1.902 178.190 176.300 -0.020 0.000 0.987 269 D CA 1.320 55.310 54.000 -0.016 0.000 0.829 269 D CB -0.081 40.708 40.800 -0.018 0.000 0.961 269 D HN 0.284 nan 8.370 nan 0.000 0.460 270 K N 0.725 121.111 120.400 -0.023 0.000 2.057 270 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 270 K C 1.276 177.861 176.600 -0.025 0.000 1.049 270 K CA 0.780 57.050 56.287 -0.027 0.000 0.931 270 K CB -0.055 32.429 32.500 -0.027 0.000 0.714 270 K HN 0.055 nan 8.250 nan 0.000 0.440 274 I N 2.399 122.935 120.570 -0.056 0.000 2.333 274 I HA -0.185 3.985 4.170 -0.000 0.000 0.246 274 I C 2.350 178.426 176.117 -0.068 0.000 1.106 274 I CA 1.229 62.491 61.300 -0.064 0.000 1.411 274 I CB -0.206 37.765 38.000 -0.050 0.000 1.082 274 I HN 0.195 nan 8.210 nan 0.000 0.420 275 I N -0.291 120.249 120.570 -0.050 0.000 2.226 275 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 275 I C 2.543 178.598 176.117 -0.104 0.000 1.100 275 I CA 1.527 62.792 61.300 -0.058 0.000 1.374 275 I CB -0.701 37.291 38.000 -0.015 0.000 1.057 275 I HN -0.017 nan 8.210 nan 0.000 0.413 276 R N 1.151 121.599 120.500 -0.086 0.000 2.080 276 R HA -0.104 4.236 4.340 -0.000 0.000 0.236 276 R C 2.427 178.593 176.300 -0.224 0.000 1.137 276 R CA 1.842 57.873 56.100 -0.115 0.000 0.943 276 R CB -0.609 29.662 30.300 -0.048 0.000 0.846 276 R HN 0.562 nan 8.270 nan 0.000 0.431 277 A N 0.583 123.298 122.820 -0.174 0.000 1.908 277 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 277 A C 2.168 179.638 177.584 -0.189 0.000 1.181 277 A CA 1.733 53.656 52.037 -0.191 0.000 0.627 277 A CB -0.460 18.452 19.000 -0.147 0.000 0.818 277 A HN 0.326 nan 8.150 nan 0.000 0.445 278 R N -1.031 119.378 120.500 -0.152 0.000 2.090 278 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 278 R C 2.024 178.242 176.300 -0.136 0.000 1.110 278 R CA 1.298 57.325 56.100 -0.122 0.000 0.973 278 R CB -0.343 29.901 30.300 -0.095 0.000 0.869 278 R HN 0.392 nan 8.270 nan 0.000 0.440 279 V N 0.587 120.388 119.914 -0.187 0.000 2.379 279 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 279 V C 2.306 178.333 176.094 -0.112 0.000 1.044 279 V CA 1.865 64.068 62.300 -0.161 0.000 1.036 279 V CB -0.521 31.144 31.823 -0.263 0.000 0.664 279 V HN 0.387 nan 8.190 nan 0.000 0.453 280 A N 0.095 122.638 122.820 -0.461 0.000 1.933 280 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 280 A C 2.014 179.490 177.584 -0.179 0.000 1.175 280 A CA 2.184 53.866 52.037 -0.590 0.000 0.628 280 A CB -0.616 17.872 19.000 -0.853 0.000 0.814 280 A HN 0.613 nan 8.150 nan 0.000 0.444 281 D N -1.671 118.633 120.400 -0.160 0.000 2.123 281 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 281 D C 1.757 178.019 176.300 -0.063 0.000 0.976 281 D CA 1.462 55.403 54.000 -0.098 0.000 0.831 281 D CB -0.210 40.533 40.800 -0.096 0.000 0.974 281 D HN 0.625 nan 8.370 nan 0.000 0.469 282 H N -0.943 118.012 119.070 -0.190 0.000 2.289 282 H HA -0.206 4.350 4.556 -0.000 0.000 0.294 282 H C 1.604 176.757 175.328 -0.292 0.000 1.095 282 H CA 2.296 58.166 56.048 -0.297 0.000 1.256 282 H CB -0.520 28.948 29.762 -0.490 0.000 1.359 282 H HN 0.205 nan 8.280 nan 0.000 0.487 283 F N -0.030 119.889 119.950 -0.051 0.000 2.234 283 F HA 0.118 4.645 4.527 -0.000 0.000 0.296 283 F C 2.783 178.540 175.800 -0.071 0.000 1.089 283 F CA 0.881 58.837 58.000 -0.074 0.000 1.343 283 F CB -0.894 38.161 39.000 0.093 0.000 1.040 283 F HN 0.356 nan 8.300 nan 0.000 0.498 284 A N -0.578 122.301 122.820 0.099 0.000 1.978 284 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 284 A C 2.102 179.683 177.584 -0.005 0.000 1.170 284 A CA 1.701 53.760 52.037 0.037 0.000 0.636 284 A CB -0.697 18.301 19.000 -0.004 0.000 0.810 284 A HN 0.326 nan 8.150 nan 0.000 0.448 285 Q N -0.001 119.767 119.800 -0.054 0.000 2.079 285 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 285 Q C 1.957 177.910 176.000 -0.079 0.000 0.974 285 Q CA 1.777 57.537 55.803 -0.072 0.000 0.840 285 Q CB -0.572 28.105 28.738 -0.103 0.000 0.898 285 Q HN 0.864 nan 8.270 nan 0.000 0.430 286 I N -2.611 117.887 120.570 -0.120 0.000 2.394 286 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 286 I C 1.890 178.002 176.117 -0.008 0.000 1.136 286 I CA 1.558 62.812 61.300 -0.077 0.000 1.425 286 I CB -0.347 37.603 38.000 -0.083 0.000 1.079 286 I HN 0.067 nan 8.210 nan 0.000 0.425 287 A N 0.388 123.218 122.820 0.018 0.000 1.970 287 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 287 A C 2.452 180.046 177.584 0.016 0.000 1.170 287 A CA 1.326 53.380 52.037 0.029 0.000 0.645 287 A CB -0.670 18.357 19.000 0.045 0.000 0.816 287 A HN 0.658 nan 8.150 nan 0.000 0.447 288 Q N -0.074 119.731 119.800 0.008 0.000 2.050 288 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 288 Q C 1.085 177.089 176.000 0.006 0.000 0.980 288 Q CA 1.919 57.727 55.803 0.008 0.000 0.840 288 Q CB -0.170 28.571 28.738 0.005 0.000 0.898 288 Q HN 0.597 nan 8.270 nan 0.000 0.424 289 D N 0.354 120.753 120.400 -0.002 0.000 2.144 289 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 289 D C 1.615 177.917 176.300 0.004 0.000 0.978 289 D CA 1.047 55.045 54.000 -0.002 0.000 0.833 289 D CB -0.128 40.664 40.800 -0.013 0.000 0.961 289 D HN 0.401 nan 8.370 nan 0.000 0.470 290 E N 0.105 120.309 120.200 0.007 0.000 2.110 290 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 290 E C 1.360 177.966 176.600 0.011 0.000 0.988 290 E CA 0.725 57.131 56.400 0.011 0.000 0.804 290 E CB 0.039 29.748 29.700 0.016 0.000 0.745 290 E HN 0.024 nan 8.360 nan 0.000 0.458 291 Q N 1.187 120.994 119.800 0.011 0.000 2.228 291 Q HA 0.051 4.391 4.340 -0.000 0.000 0.211 291 Q C -1.086 174.921 176.000 0.012 0.000 0.890 291 Q CA 0.124 55.934 55.803 0.012 0.000 0.953 291 Q CB 0.076 28.822 28.738 0.013 0.000 1.053 291 Q HN 0.111 nan 8.270 nan 0.000 0.471 292 D N 0.214 120.621 120.400 0.011 0.000 2.398 292 D HA 0.585 5.225 4.640 -0.000 0.000 0.247 292 D C -0.080 176.227 176.300 0.011 0.000 1.227 292 D CA 1.016 55.023 54.000 0.012 0.000 0.980 292 D CB 0.609 41.415 40.800 0.011 0.000 1.106 292 D HN 0.344 nan 8.370 nan 0.000 0.493 299 V N 3.407 123.418 119.914 0.162 0.000 2.498 299 V HA 0.789 4.909 4.120 -0.000 0.000 0.279 299 V C 1.373 177.523 176.094 0.093 0.000 1.048 299 V CA 1.388 63.778 62.300 0.150 0.000 0.967 299 V CB 0.448 32.360 31.823 0.148 0.000 0.988 299 V HN 2.321 nan 8.190 nan 0.000 0.473 300 G N 4.938 113.763 108.800 0.041 0.000 2.615 300 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 300 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 300 G C 0.548 175.470 174.900 0.037 0.000 1.339 300 G CA -0.000 45.114 45.100 0.023 0.000 0.884 300 G HN 0.669 nan 8.290 nan 0.000 0.559 301 T N 0.599 115.171 114.554 0.029 0.000 2.978 301 T HA 0.345 4.695 4.350 -0.000 0.000 0.262 301 T C 2.390 177.108 174.700 0.029 0.000 1.063 301 T CA 2.417 64.533 62.100 0.027 0.000 1.140 301 T CB -0.461 68.418 68.868 0.019 0.000 0.886 301 T HN 2.562 nan 8.240 nan 0.000 0.470 302 G N 1.749 110.569 108.800 0.033 0.000 2.199 302 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 302 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 302 G C -0.039 174.874 174.900 0.022 0.000 0.982 302 G CA 0.153 45.270 45.100 0.028 0.000 0.632 302 G HN 0.569 nan 8.290 nan 0.000 0.529 303 D N 0.362 120.775 120.400 0.022 0.000 2.348 303 D HA 0.408 5.048 4.640 -0.000 0.000 0.253 303 D C 1.625 177.943 176.300 0.030 0.000 1.161 303 D CA -0.508 53.504 54.000 0.020 0.000 0.876 303 D CB 0.393 41.202 40.800 0.017 0.000 1.160 303 D HN 0.325 nan 8.370 nan 0.000 0.459 304 R N 2.043 122.563 120.500 0.032 0.000 2.317 304 R HA 0.022 4.362 4.340 -0.000 0.000 0.208 304 R C 1.439 177.774 176.300 0.057 0.000 0.914 304 R CA 0.220 56.348 56.100 0.047 0.000 1.060 304 R CB 0.091 30.415 30.300 0.040 0.000 1.015 304 R HN 0.439 nan 8.270 nan 0.000 0.498 305 S N 0.008 115.735 115.700 0.045 0.000 2.524 305 S HA 0.017 4.487 4.470 -0.000 0.000 0.216 305 S C 0.877 175.505 174.600 0.046 0.000 0.987 305 S CA 0.125 58.353 58.200 0.047 0.000 0.909 305 S CB 0.027 63.246 63.200 0.033 0.000 0.781 305 S HN 0.316 nan 8.310 nan 0.000 0.521 306 E N 2.486 122.709 120.200 0.039 0.000 2.376 306 E HA 0.237 4.587 4.350 -0.000 0.000 0.266 306 E C 0.032 176.657 176.600 0.041 0.000 1.009 306 E CA -0.683 55.733 56.400 0.027 0.000 0.902 306 E CB -0.108 29.603 29.700 0.019 0.000 0.972 306 E HN 0.573 nan 8.360 nan 0.000 0.439 307 R N 2.612 123.129 120.500 0.028 0.000 2.446 307 R HA 0.105 4.445 4.340 -0.000 0.000 0.325 307 R C 0.836 177.172 176.300 0.060 0.000 0.997 307 R CA 0.522 56.650 56.100 0.047 0.000 1.010 307 R CB -0.367 29.932 30.300 -0.001 0.000 0.946 307 R HN 0.812 nan 8.270 nan 0.000 0.422 308 I N 0.692 121.293 120.570 0.052 0.000 3.265 308 I HA 0.272 4.442 4.170 -0.000 0.000 0.282 308 I C 0.659 176.791 176.117 0.025 0.000 1.207 308 I CA 0.038 61.352 61.300 0.023 0.000 1.449 308 I CB 0.190 38.157 38.000 -0.055 0.000 1.121 308 I HN 0.406 nan 8.210 nan 0.000 0.442 309 R N 0.211 120.720 120.500 0.016 0.000 2.668 309 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 309 R C -1.407 174.912 176.300 0.033 0.000 1.019 309 R CA -0.453 55.557 56.100 -0.151 0.000 0.894 309 R CB 2.432 32.543 30.300 -0.316 0.000 1.228 309 R HN 0.022 nan 8.270 nan 0.000 0.460 310 T N 2.622 117.070 114.554 -0.177 0.000 2.861 310 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 310 T C -1.557 173.041 174.700 -0.169 0.000 1.003 310 T CA -0.388 61.739 62.100 0.045 0.000 0.977 310 T CB 0.783 69.766 68.868 0.190 0.000 0.996 310 T HN 0.313 nan 8.240 nan 0.000 0.448 311 Y N 2.631 122.955 120.300 0.041 0.000 2.464 311 Y HA 0.391 4.941 4.550 -0.000 0.000 0.326 311 Y C 0.517 176.447 175.900 0.050 0.000 0.969 311 Y CA -1.082 57.040 58.100 0.037 0.000 1.270 311 Y CB 0.810 39.363 38.460 0.155 0.000 1.103 311 Y HN 0.484 nan 8.280 nan 0.000 0.491 312 N N 3.431 122.196 118.700 0.109 0.000 2.501 312 N HA 0.123 4.863 4.740 -0.000 0.000 0.245 312 N C 0.145 175.729 175.510 0.123 0.000 0.974 312 N CA -0.089 53.042 53.050 0.135 0.000 0.941 312 N CB 0.440 38.962 38.487 0.059 0.000 1.122 312 N HN 0.454 nan 8.380 nan 0.000 0.507 313 F N 4.130 124.084 119.950 0.007 0.000 2.113 313 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 313 F C -0.471 175.333 175.800 0.007 0.000 1.103 313 F CA 0.741 58.749 58.000 0.013 0.000 1.248 313 F CB -1.363 37.641 39.000 0.007 0.000 0.999 313 F HN 0.508 nan 8.300 nan 0.000 0.475 314 P HA -0.190 nan 4.420 nan 0.000 0.216 314 P C 0.792 178.120 177.300 0.048 0.000 1.150 314 P CA 1.727 64.884 63.100 0.094 0.000 0.843 314 P CB -0.091 31.651 31.700 0.071 0.000 0.787 315 Q N -2.176 117.643 119.800 0.031 0.000 2.247 315 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 315 Q C 0.082 176.064 176.000 -0.029 0.000 0.872 315 Q CA -0.240 55.563 55.803 -0.001 0.000 0.951 315 Q CB -0.340 28.396 28.738 -0.004 0.000 1.099 315 Q HN 0.077 nan 8.270 nan 0.000 0.501 316 N N 1.914 120.586 118.700 -0.047 0.000 2.710 316 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 316 N C -0.979 174.465 175.510 -0.109 0.000 1.059 316 N CA 0.649 53.638 53.050 -0.102 0.000 0.720 316 N CB -0.423 38.019 38.487 -0.074 0.000 0.983 316 N HN 0.281 nan 8.380 nan 0.000 0.544 317 R N -0.021 120.419 120.500 -0.101 0.000 2.393 317 R HA 0.585 4.925 4.340 -0.000 0.000 0.310 317 R C -1.061 175.150 176.300 -0.149 0.000 0.968 317 R CA -0.685 55.351 56.100 -0.107 0.000 0.867 317 R CB 1.162 31.416 30.300 -0.077 0.000 1.124 317 R HN -0.005 nan 8.270 nan 0.000 0.450 318 V N 3.538 123.333 119.914 -0.198 0.000 2.448 318 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 318 V C -0.310 175.590 176.094 -0.325 0.000 1.025 318 V CA -0.536 61.566 62.300 -0.330 0.000 0.859 318 V CB 1.985 33.590 31.823 -0.363 0.000 0.988 318 V HN 0.828 nan 8.190 nan 0.000 0.431 319 T N 3.550 117.858 114.554 -0.410 0.000 2.829 319 T HA 0.330 4.680 4.350 -0.000 0.000 0.280 319 T C -0.795 173.540 174.700 -0.609 0.000 0.999 319 T CA -0.387 61.444 62.100 -0.449 0.000 0.983 319 T CB 1.405 69.999 68.868 -0.456 0.000 0.968 319 T HN 0.725 nan 8.240 nan 0.000 0.446 320 D N 1.155 121.263 120.400 -0.486 0.000 2.349 320 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 320 D C 0.627 176.687 176.300 -0.400 0.000 1.071 320 D CA -0.413 53.325 54.000 -0.436 0.000 0.832 320 D CB 0.746 41.359 40.800 -0.311 0.000 1.086 320 D HN 0.567 nan 8.370 nan 0.000 0.504 321 H N 3.076 122.049 119.070 -0.163 0.000 2.547 321 H HA 0.057 4.613 4.556 -0.000 0.000 0.272 321 H C 1.285 176.522 175.328 -0.152 0.000 0.989 321 H CA 0.551 56.519 56.048 -0.134 0.000 1.214 321 H CB 0.644 30.347 29.762 -0.099 0.000 1.389 321 H HN 0.394 nan 8.280 nan 0.000 0.577 322 R N 0.761 121.190 120.500 -0.118 0.000 2.200 322 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 322 R C 1.502 177.556 176.300 -0.409 0.000 1.033 322 R CA 0.901 56.882 56.100 -0.198 0.000 1.000 322 R CB 0.338 30.517 30.300 -0.200 0.000 0.906 322 R HN 0.319 nan 8.270 nan 0.000 0.462 323 I N -4.807 115.493 120.570 -0.451 0.000 3.813 323 I HA 0.454 4.624 4.170 -0.000 0.000 0.323 323 I C 0.347 176.305 176.117 -0.265 0.000 1.536 323 I CA -0.364 60.544 61.300 -0.654 0.000 1.083 323 I CB 1.104 38.614 38.000 -0.816 0.000 1.265 323 I HN 0.062 nan 8.210 nan 0.000 0.507 324 G N 2.738 111.436 108.800 -0.169 0.000 2.390 324 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.299 324 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.299 324 G C -0.410 174.428 174.900 -0.103 0.000 1.002 324 G CA 0.741 45.786 45.100 -0.092 0.000 0.979 324 G HN 0.529 nan 8.290 nan 0.000 0.513 325 L N 0.693 121.822 121.223 -0.157 0.000 2.296 325 L HA 0.834 5.174 4.340 -0.000 0.000 0.286 325 L C -0.000 176.768 176.870 -0.170 0.000 1.023 325 L CA -0.390 54.362 54.840 -0.146 0.000 0.812 325 L CB 2.045 44.007 42.059 -0.162 0.000 1.223 325 L HN 0.051 nan 8.230 nan 0.000 0.421 326 T N 6.396 120.871 114.554 -0.132 0.000 2.848 326 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 326 T C -0.695 173.938 174.700 -0.113 0.000 0.995 326 T CA -0.341 61.675 62.100 -0.139 0.000 0.970 326 T CB 1.088 69.890 68.868 -0.110 0.000 0.976 326 T HN 0.465 nan 8.240 nan 0.000 0.441 327 L N 2.621 123.769 121.223 -0.125 0.000 2.386 327 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 327 L C 0.383 177.194 176.870 -0.099 0.000 0.993 327 L CA -0.802 53.977 54.840 -0.102 0.000 0.819 327 L CB 2.391 44.386 42.059 -0.106 0.000 1.294 327 L HN 0.557 nan 8.230 nan 0.000 0.414 328 Q N 3.475 123.230 119.800 -0.076 0.000 3.181 328 Q HA 0.172 4.512 4.340 -0.000 0.000 0.293 328 Q C -0.322 175.636 176.000 -0.070 0.000 1.406 328 Q CA 0.191 55.951 55.803 -0.071 0.000 1.026 328 Q CB 0.181 28.888 28.738 -0.052 0.000 1.630 328 Q HN 0.493 nan 8.270 nan 0.000 0.553 329 K N 1.740 122.089 120.400 -0.085 0.000 2.665 329 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 329 K C 0.914 177.459 176.600 -0.091 0.000 1.135 329 K CA -0.011 56.230 56.287 -0.078 0.000 1.089 329 K CB 0.529 32.987 32.500 -0.069 0.000 0.817 329 K HN 0.404 nan 8.250 nan 0.000 0.506 330 L N 2.303 123.455 121.223 -0.119 0.000 2.042 330 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 330 L C 1.979 178.762 176.870 -0.144 0.000 1.076 330 L CA 2.322 57.077 54.840 -0.141 0.000 0.749 330 L CB -0.195 41.724 42.059 -0.233 0.000 0.893 330 L HN 0.267 nan 8.230 nan 0.000 0.432 331 D N -0.432 119.881 120.400 -0.144 0.000 2.126 331 D HA -0.294 4.346 4.640 -0.000 0.000 0.190 331 D C 2.037 178.298 176.300 -0.065 0.000 1.001 331 D CA 2.138 56.077 54.000 -0.102 0.000 0.841 331 D CB -0.919 39.839 40.800 -0.070 0.000 0.949 331 D HN 0.576 nan 8.370 nan 0.000 0.446 332 S N -0.344 115.322 115.700 -0.056 0.000 2.470 332 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 332 S C 2.330 176.906 174.600 -0.039 0.000 1.006 332 S CA 0.045 58.221 58.200 -0.040 0.000 0.934 332 S CB -0.593 62.586 63.200 -0.034 0.000 0.778 332 S HN 0.308 nan 8.310 nan 0.000 0.517 333 I N 1.490 122.031 120.570 -0.047 0.000 2.193 333 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 333 I C 2.319 178.413 176.117 -0.040 0.000 1.084 333 I CA 1.092 62.366 61.300 -0.044 0.000 1.365 333 I CB -0.306 37.671 38.000 -0.038 0.000 1.064 333 I HN 0.255 nan 8.210 nan 0.000 0.410 334 L N 0.407 121.615 121.223 -0.025 0.000 2.265 334 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 334 L C 2.467 179.305 176.870 -0.052 0.000 1.117 334 L CA 1.404 56.221 54.840 -0.037 0.000 0.782 334 L CB -0.611 41.444 42.059 -0.008 0.000 0.914 334 L HN 0.392 nan 8.230 nan 0.000 0.441 335 S N -1.117 114.559 115.700 -0.039 0.000 2.603 335 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 335 S C 1.433 176.018 174.600 -0.025 0.000 0.967 335 S CA 0.454 58.636 58.200 -0.031 0.000 0.920 335 S CB 0.489 63.676 63.200 -0.022 0.000 0.773 335 S HN 0.548 nan 8.310 nan 0.000 0.529 336 G N 0.949 109.733 108.800 -0.027 0.000 2.192 336 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 336 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 336 G C -0.090 174.850 174.900 0.067 0.000 0.999 336 G CA -0.337 44.777 45.100 0.024 0.000 0.659 336 G HN 0.395 nan 8.290 nan 0.000 0.503 337 K N 0.856 121.265 120.400 0.015 0.000 2.142 337 K HA 0.441 4.761 4.320 -0.000 0.000 0.250 337 K C 0.691 177.274 176.600 -0.028 0.000 1.148 337 K CA -0.362 55.940 56.287 0.024 0.000 1.040 337 K CB 1.103 33.605 32.500 0.003 0.000 1.569 337 K HN 0.297 nan 8.250 nan 0.000 0.361 338 L N 1.089 122.264 121.223 -0.080 0.000 2.766 338 L HA 0.139 4.479 4.340 -0.000 0.000 0.242 338 L C 1.038 177.791 176.870 -0.195 0.000 1.136 338 L CA 0.828 55.532 54.840 -0.226 0.000 0.933 338 L CB 0.189 41.966 42.059 -0.470 0.000 1.241 338 L HN 0.255 nan 8.230 nan 0.000 0.522 339 D N 0.334 120.711 120.400 -0.037 0.000 2.123 339 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 339 D C 1.768 178.067 176.300 -0.001 0.000 0.992 339 D CA 1.326 55.358 54.000 0.054 0.000 0.833 339 D CB 0.266 41.138 40.800 0.120 0.000 0.954 339 D HN 0.501 nan 8.370 nan 0.000 0.455 340 E N 0.192 120.378 120.200 -0.022 0.000 2.058 340 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 340 E C 2.187 178.748 176.600 -0.066 0.000 0.997 340 E CA 0.746 57.124 56.400 -0.037 0.000 0.801 340 E CB 0.193 29.869 29.700 -0.041 0.000 0.746 340 E HN 0.044 nan 8.360 nan 0.000 0.450 341 V N 1.134 120.995 119.914 -0.088 0.000 2.343 341 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 341 V C 2.312 178.333 176.094 -0.121 0.000 1.051 341 V CA 1.537 63.767 62.300 -0.117 0.000 1.036 341 V CB -0.336 31.411 31.823 -0.127 0.000 0.654 341 V HN 0.299 nan 8.190 nan 0.000 0.451 342 I N -0.131 120.386 120.570 -0.088 0.000 2.286 342 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 342 I C 2.233 178.309 176.117 -0.069 0.000 1.104 342 I CA 1.347 62.615 61.300 -0.055 0.000 1.397 342 I CB -0.427 37.598 38.000 0.042 0.000 1.072 342 I HN 0.294 nan 8.210 nan 0.000 0.417 343 D N 1.116 121.495 120.400 -0.036 0.000 2.178 343 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 343 D C 2.253 178.503 176.300 -0.084 0.000 0.980 343 D CA 1.413 55.391 54.000 -0.037 0.000 0.842 343 D CB -0.073 40.721 40.800 -0.010 0.000 0.948 343 D HN 0.339 nan 8.370 nan 0.000 0.472 344 A N 0.865 123.625 122.820 -0.100 0.000 1.865 344 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 344 A C 2.411 179.899 177.584 -0.160 0.000 1.191 344 A CA 1.028 53.001 52.037 -0.107 0.000 0.623 344 A CB -0.865 18.066 19.000 -0.114 0.000 0.826 344 A HN 0.194 nan 8.150 nan 0.000 0.444 345 L N -0.491 120.560 121.223 -0.287 0.000 2.017 345 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 345 L C 2.526 179.075 176.870 -0.534 0.000 1.073 345 L CA 1.452 55.980 54.840 -0.521 0.000 0.745 345 L CB -0.539 41.002 42.059 -0.863 0.000 0.894 345 L HN 0.392 nan 8.230 nan 0.000 0.432 346 I N -0.605 119.718 120.570 -0.412 0.000 2.208 346 I HA -0.328 3.841 4.170 -0.000 0.000 0.245 346 I C 2.493 178.491 176.117 -0.197 0.000 1.097 346 I CA 1.227 62.421 61.300 -0.176 0.000 1.363 346 I CB -0.266 37.714 38.000 -0.033 0.000 1.051 346 I HN 0.254 nan 8.210 nan 0.000 0.413 347 L N -0.031 121.072 121.223 -0.200 0.000 2.056 347 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 347 L C 2.475 179.206 176.870 -0.231 0.000 1.078 347 L CA 1.750 56.428 54.840 -0.271 0.000 0.749 347 L CB -0.907 41.068 42.059 -0.139 0.000 0.901 347 L HN 0.169 nan 8.230 nan 0.000 0.433 348 Y N 0.219 120.378 120.300 -0.234 0.000 2.151 348 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 348 Y C 2.436 178.236 175.900 -0.166 0.000 1.166 348 Y CA 2.300 60.293 58.100 -0.178 0.000 1.163 348 Y CB -0.235 38.123 38.460 -0.170 0.000 0.974 348 Y HN 0.397 nan 8.280 nan 0.000 0.511 349 D N -0.699 119.711 120.400 0.018 0.000 2.123 349 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 349 D C 1.986 178.228 176.300 -0.096 0.000 0.976 349 D CA 1.456 55.470 54.000 0.024 0.000 0.831 349 D CB -0.129 40.735 40.800 0.107 0.000 0.974 349 D HN 0.500 nan 8.370 nan 0.000 0.469 350 Q N -0.703 118.946 119.800 -0.253 0.000 2.119 350 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 350 Q C 2.070 177.844 176.000 -0.376 0.000 0.972 350 Q CA 1.478 57.032 55.803 -0.415 0.000 0.847 350 Q CB 0.016 28.220 28.738 -0.889 0.000 0.903 350 Q HN 0.281 nan 8.270 nan 0.000 0.433 351 T N 0.908 115.229 114.554 -0.389 0.000 2.746 351 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 351 T C 1.744 176.388 174.700 -0.094 0.000 1.039 351 T CA 1.217 63.246 62.100 -0.118 0.000 1.142 351 T CB -0.174 68.601 68.868 -0.155 0.000 0.866 351 T HN 0.275 nan 8.240 nan 0.000 0.444 352 Q N 0.804 120.502 119.800 -0.170 0.000 2.014 352 Q HA -0.149 4.190 4.340 -0.000 0.000 0.207 352 Q C 2.374 178.350 176.000 -0.039 0.000 0.993 352 Q CA 1.656 57.389 55.803 -0.117 0.000 0.850 352 Q CB -0.073 28.610 28.738 -0.092 0.000 0.916 352 Q HN 0.430 nan 8.270 nan 0.000 0.417 353 K N -0.017 120.370 120.400 -0.022 0.000 2.103 353 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 353 K C 2.064 178.686 176.600 0.036 0.000 1.048 353 K CA 1.100 57.394 56.287 0.012 0.000 0.930 353 K CB -0.180 32.330 32.500 0.018 0.000 0.716 353 K HN 0.156 nan 8.250 nan 0.000 0.444 354 L N 1.502 122.767 121.223 0.070 0.000 2.056 354 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 354 L C 1.967 178.866 176.870 0.048 0.000 1.078 354 L CA 1.710 56.611 54.840 0.101 0.000 0.749 354 L CB -0.064 42.132 42.059 0.228 0.000 0.901 354 L HN 0.123 nan 8.230 nan 0.000 0.433 355 E N -0.515 119.702 120.200 0.029 0.000 2.047 355 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 355 E C 2.042 178.643 176.600 0.002 0.000 0.987 355 E CA 1.490 57.893 56.400 0.006 0.000 0.799 355 E CB -0.033 29.658 29.700 -0.015 0.000 0.752 355 E HN 0.534 nan 8.360 nan 0.000 0.449 356 E N 0.440 120.641 120.200 0.002 0.000 2.268 356 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 356 E C 0.914 177.519 176.600 0.008 0.000 0.995 356 E CA 0.306 56.709 56.400 0.004 0.000 0.836 356 E CB 0.103 29.806 29.700 0.006 0.000 0.763 356 E HN 0.149 nan 8.360 nan 0.000 0.491 357 L N 1.847 123.077 121.223 0.012 0.000 2.919 357 L HA 0.098 4.438 4.340 -0.000 0.000 0.242 357 L C -0.700 176.174 176.870 0.006 0.000 1.366 357 L CA -0.186 54.661 54.840 0.011 0.000 1.212 357 L CB -0.298 41.771 42.059 0.017 0.000 1.604 357 L HN 0.094 nan 8.230 nan 0.000 0.433 358 N N 0.000 118.702 118.700 0.004 0.000 1.763 358 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 358 N CA 0.000 53.050 53.050 0.001 0.000 0.885 358 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 358 N HN 0.000 nan 8.380 nan 0.000 0.667