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 3mx3_1_B DATA FIRST_RESID 35 DATA SEQUENCE KVTSSLLATG LLLDITSSSA SKSFIYDELL AKQXAWGESX EDYQYNVFGR DATA SEQUENCE SGFGGYTTLI NAQKXVESVS DDNVNAYDGL AHFIKAYKIF YXSXEXGDLP DATA SEQUENCE YEEALQGELG LVRPKYNTQK EVXNFILSDL ETAYELFSTA KDFDGDPILG DATA SEQUENCE GSISKWKKAT TAFQLKVLXH LSKKESDADL KVKERFARIV ASGSLXESNE DATA SEQUENCE DNLQXKYAXX ANTVYPFHNT NTKHAGYAXL STXLIDKFKA TGDIRXFYYA DATA SEQUENCE KPAKAKLNEG VTADSWDAYI GTDPSLPFEQ IEKAYATEQY SGFNARYTDY DATA SEQUENCE PSGEPVVRLG YAEQNFILAE AAVRGWISGD ASAYYKKAIR AHXEFIASNT DATA SEQUENCE PDEEVYHHGH PITEEAIAAF LETPAIQLSG EKEEDIEKIL TQRYLASFXQ DATA SEQUENCE HPYDVYYDYR RTGYPVLPIN PATNRNTXND RLPXRWXYPK SESDYNLEHQ DATA SEQUENCE NEALERQFGG VDDVNKLXWI LQ 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 35 K HA 0.000 nan 4.320 nan 0.000 0.191 35 K C 0.000 176.588 176.600 -0.020 0.000 0.988 35 K CA 0.000 nan 56.287 nan 0.000 0.838 35 K CB 0.000 nan 32.500 nan 0.000 1.064 36 V N 2.708 122.606 119.914 -0.027 0.000 2.370 36 V HA 0.746 4.857 4.120 -0.015 0.000 0.283 36 V C 0.421 176.486 176.094 -0.049 0.000 1.023 36 V CA 0.332 62.611 62.300 -0.035 0.000 0.857 36 V CB 1.001 32.802 31.823 -0.036 0.000 0.985 36 V HN 1.284 nan 8.190 nan 0.000 0.443 37 T N 0.845 115.365 114.554 -0.057 0.000 2.916 37 T HA 0.373 4.714 4.350 -0.015 0.000 0.292 37 T C 1.075 175.697 174.700 -0.131 0.000 1.064 37 T CA -0.172 61.877 62.100 -0.085 0.000 1.011 37 T CB 1.833 70.663 68.868 -0.063 0.000 1.152 37 T HN 0.304 nan 8.240 nan 0.000 0.510 38 S N 1.171 116.730 115.700 -0.236 0.000 2.365 38 S HA -0.185 4.276 4.470 -0.015 0.000 0.225 38 S C 2.398 176.840 174.600 -0.263 0.000 1.039 38 S CA 2.086 60.026 58.200 -0.432 0.000 1.033 38 S CB -0.831 61.812 63.200 -0.929 0.000 0.887 38 S HN 0.979 nan 8.310 nan 0.000 0.447 39 S N 1.955 117.582 115.700 -0.121 0.000 2.368 39 S HA -0.042 4.419 4.470 -0.015 0.000 0.225 39 S C 1.856 176.502 174.600 0.076 0.000 1.030 39 S CA 1.110 59.371 58.200 0.101 0.000 0.999 39 S CB -0.766 62.506 63.200 0.119 0.000 0.844 39 S HN 0.412 nan 8.310 nan 0.000 0.459 40 L N 0.679 121.912 121.223 0.017 0.000 2.093 40 L HA 0.036 4.367 4.340 -0.015 0.000 0.208 40 L C 2.667 179.548 176.870 0.018 0.000 1.085 40 L CA 0.965 55.816 54.840 0.018 0.000 0.755 40 L CB -0.559 41.499 42.059 -0.001 0.000 0.904 40 L HN 0.292 nan 8.230 nan 0.000 0.435 41 L N -0.634 120.587 121.223 -0.003 0.000 2.046 41 L HA -0.196 4.135 4.340 -0.015 0.000 0.208 41 L C 2.901 179.792 176.870 0.036 0.000 1.077 41 L CA 1.124 55.964 54.840 -0.001 0.000 0.747 41 L CB -0.781 41.257 42.059 -0.036 0.000 0.896 41 L HN 0.242 nan 8.230 nan 0.000 0.432 42 A N -0.100 122.768 122.820 0.079 0.000 1.884 42 A HA -0.280 4.031 4.320 -0.015 0.000 0.219 42 A C 2.370 180.024 177.584 0.118 0.000 1.197 42 A CA 2.719 54.841 52.037 0.143 0.000 0.637 42 A CB -1.184 17.997 19.000 0.303 0.000 0.827 42 A HN 0.422 nan 8.150 nan 0.000 0.450 43 T N -0.284 114.332 114.554 0.103 0.000 2.665 43 T HA -0.104 4.237 4.350 -0.015 0.000 0.268 43 T C 1.953 176.684 174.700 0.052 0.000 1.035 43 T CA 1.712 63.857 62.100 0.074 0.000 1.151 43 T CB -0.803 68.097 68.868 0.054 0.000 0.862 43 T HN 0.644 nan 8.240 nan 0.000 0.438 44 G N 1.257 110.081 108.800 0.040 0.000 2.418 44 G HA2 -0.129 3.822 3.960 -0.015 0.000 0.217 44 G HA3 -0.129 3.822 3.960 -0.015 0.000 0.217 44 G C 1.504 176.424 174.900 0.033 0.000 1.158 44 G CA 0.519 45.636 45.100 0.028 0.000 0.771 44 G HN 0.455 nan 8.290 nan 0.000 0.545 45 L N -0.210 121.038 121.223 0.042 0.000 2.083 45 L HA 0.021 4.352 4.340 -0.015 0.000 0.209 45 L C 2.856 179.758 176.870 0.054 0.000 1.083 45 L CA 0.509 55.376 54.840 0.045 0.000 0.752 45 L CB -0.357 41.731 42.059 0.048 0.000 0.899 45 L HN 0.178 nan 8.230 nan 0.000 0.433 46 L N -0.682 120.582 121.223 0.069 0.000 2.156 46 L HA -0.165 4.166 4.340 -0.015 0.000 0.208 46 L C 2.416 179.310 176.870 0.039 0.000 1.095 46 L CA 0.850 55.736 54.840 0.078 0.000 0.770 46 L CB -0.307 41.825 42.059 0.122 0.000 0.914 46 L HN 0.250 nan 8.230 nan 0.000 0.439 47 L N -0.060 121.180 121.223 0.028 0.000 2.141 47 L HA -0.198 4.133 4.340 -0.015 0.000 0.209 47 L C 2.281 179.158 176.870 0.011 0.000 1.094 47 L CA 1.343 56.189 54.840 0.010 0.000 0.763 47 L CB -0.728 41.334 42.059 0.006 0.000 0.908 47 L HN 0.387 nan 8.230 nan 0.000 0.437 48 D N 0.818 121.229 120.400 0.019 0.000 2.097 48 D HA -0.278 4.353 4.640 -0.015 0.000 0.195 48 D C 2.146 178.462 176.300 0.026 0.000 0.989 48 D CA 1.382 55.395 54.000 0.022 0.000 0.827 48 D CB -0.234 40.582 40.800 0.027 0.000 0.966 48 D HN 0.361 nan 8.370 nan 0.000 0.456 49 I N -0.128 120.453 120.570 0.018 0.000 2.546 49 I HA -0.131 4.030 4.170 -0.015 0.000 0.255 49 I C 1.288 177.404 176.117 -0.002 0.000 1.163 49 I CA 1.805 63.101 61.300 -0.007 0.000 1.457 49 I CB -0.198 37.726 38.000 -0.126 0.000 1.092 49 I HN 0.324 nan 8.210 nan 0.000 0.434 50 T N -2.612 111.942 114.554 -0.000 0.000 2.985 50 T HA 0.199 4.540 4.350 -0.015 0.000 0.254 50 T C 0.893 175.597 174.700 0.007 0.000 1.021 50 T CA 0.187 62.286 62.100 -0.001 0.000 0.957 50 T CB -0.370 68.483 68.868 -0.025 0.000 1.047 50 T HN 0.378 nan 8.240 nan 0.000 0.511 51 S N 1.331 117.036 115.700 0.009 0.000 2.603 51 S HA 0.681 5.142 4.470 -0.015 0.000 0.268 51 S C -0.148 174.466 174.600 0.024 0.000 1.317 51 S CA -0.675 57.532 58.200 0.012 0.000 1.012 51 S CB 1.241 64.441 63.200 0.001 0.000 0.926 51 S HN 0.302 nan 8.310 nan 0.000 0.539 52 S N 0.446 116.143 115.700 -0.004 0.000 2.634 52 S HA 0.637 5.098 4.470 -0.015 0.000 0.296 52 S C -0.492 174.017 174.600 -0.150 0.000 1.104 52 S CA -0.787 57.381 58.200 -0.052 0.000 0.920 52 S CB 1.732 64.862 63.200 -0.118 0.000 1.111 52 S HN 0.818 nan 8.310 nan 0.000 0.493 53 S N 0.913 116.524 115.700 -0.149 0.000 2.525 53 S HA 0.515 4.976 4.470 -0.015 0.000 0.278 53 S C 0.250 174.704 174.600 -0.242 0.000 1.234 53 S CA -0.654 57.456 58.200 -0.150 0.000 1.058 53 S CB 0.585 63.732 63.200 -0.090 0.000 0.983 53 S HN 0.825 nan 8.310 nan 0.000 0.495 54 A N 4.088 126.801 122.820 -0.177 0.000 3.117 54 A HA 0.525 4.836 4.320 -0.015 0.000 0.255 54 A C 0.531 178.109 177.584 -0.010 0.000 1.583 54 A CA -0.093 51.864 52.037 -0.135 0.000 1.234 54 A CB -1.111 17.817 19.000 -0.119 0.000 1.076 54 A HN 1.036 nan 8.150 nan 0.000 0.653 55 S N -1.142 114.599 115.700 0.067 0.000 2.672 55 S HA 0.384 4.845 4.470 -0.015 0.000 0.271 55 S C 0.719 175.420 174.600 0.169 0.000 1.171 55 S CA -0.139 58.096 58.200 0.058 0.000 0.817 55 S CB 0.686 63.856 63.200 -0.050 0.000 1.150 55 S HN 0.420 nan 8.310 nan 0.000 0.478 56 K N 0.417 120.838 120.400 0.035 0.000 2.280 56 K HA -0.064 4.247 4.320 -0.015 0.000 0.202 56 K C 1.823 178.124 176.600 -0.498 0.000 1.047 56 K CA 1.887 58.140 56.287 -0.056 0.000 0.942 56 K CB -0.641 31.816 32.500 -0.071 0.000 0.739 56 K HN 0.628 nan 8.250 nan 0.000 0.457 57 S N 0.588 115.852 115.700 -0.727 0.000 2.442 57 S HA -0.169 4.292 4.470 -0.015 0.000 0.236 57 S C 1.751 176.028 174.600 -0.537 0.000 1.007 57 S CA 0.412 57.888 58.200 -1.208 0.000 0.965 57 S CB -0.704 62.074 63.200 -0.704 0.000 0.773 57 S HN 0.385 nan 8.310 nan 0.000 0.504 58 F N 3.488 123.164 119.950 -0.457 0.000 2.147 58 F HA -0.081 4.437 4.527 -0.016 0.000 0.301 58 F C 1.460 176.975 175.800 -0.476 0.000 1.084 58 F CA 1.187 58.912 58.000 -0.459 0.000 1.268 58 F CB -0.424 38.210 39.000 -0.610 0.000 1.009 58 F HN 0.404 nan 8.300 nan 0.000 0.486 59 I N -3.602 116.728 120.570 -0.400 0.000 3.904 59 I HA 0.114 4.275 4.170 -0.015 0.000 0.333 59 I C 1.206 177.193 176.117 -0.217 0.000 1.361 59 I CA -0.032 61.058 61.300 -0.350 0.000 1.116 59 I CB -1.536 36.402 38.000 -0.102 0.000 1.028 59 I HN -0.109 nan 8.210 nan 0.000 0.398 60 Y N 2.544 122.639 120.300 -0.341 0.000 2.181 60 Y HA -0.187 4.354 4.550 -0.016 0.000 0.288 60 Y C 2.326 177.929 175.900 -0.496 0.000 1.146 60 Y CA 1.387 59.267 58.100 -0.367 0.000 1.164 60 Y CB -0.859 37.333 38.460 -0.445 0.000 0.982 60 Y HN 0.492 nan 8.280 nan 0.000 0.515 61 D N -0.265 119.782 120.400 -0.589 0.000 2.224 61 D HA -0.141 4.490 4.640 -0.015 0.000 0.205 61 D C 1.452 177.523 176.300 -0.382 0.000 0.965 61 D CA 1.045 54.565 54.000 -0.800 0.000 0.852 61 D CB -0.322 39.581 40.800 -1.495 0.000 0.947 61 D HN 0.234 nan 8.370 nan 0.000 0.494 62 E N 0.525 120.541 120.200 -0.306 0.000 2.072 62 E HA 0.003 4.344 4.350 -0.015 0.000 0.191 62 E C 2.336 178.912 176.600 -0.040 0.000 0.985 62 E CA 0.498 56.813 56.400 -0.142 0.000 0.801 62 E CB -0.301 29.338 29.700 -0.102 0.000 0.750 62 E HN 0.328 nan 8.360 nan 0.000 0.452 63 L N -0.129 121.079 121.223 -0.025 0.000 2.056 63 L HA -0.154 4.177 4.340 -0.015 0.000 0.207 63 L C 2.268 179.158 176.870 0.034 0.000 1.078 63 L CA 0.488 55.349 54.840 0.036 0.000 0.749 63 L CB -0.453 41.655 42.059 0.082 0.000 0.901 63 L HN 0.213 nan 8.230 nan 0.000 0.433 64 L N 0.671 121.917 121.223 0.038 0.000 1.989 64 L HA -0.180 4.151 4.340 -0.015 0.000 0.211 64 L C 2.378 179.275 176.870 0.046 0.000 1.071 64 L CA 2.210 57.095 54.840 0.075 0.000 0.749 64 L CB -0.809 41.282 42.059 0.053 0.000 0.890 64 L HN 0.170 nan 8.230 nan 0.000 0.431 65 A N -1.388 121.454 122.820 0.037 0.000 2.252 65 A HA 0.022 4.333 4.320 -0.015 0.000 0.207 65 A C 0.824 178.471 177.584 0.105 0.000 1.194 65 A CA 0.263 52.350 52.037 0.084 0.000 0.809 65 A CB -0.437 18.607 19.000 0.074 0.000 0.814 65 A HN 0.472 nan 8.150 nan 0.000 0.482 66 K N -0.636 119.790 120.400 0.043 0.000 3.160 66 K HA -0.196 4.115 4.320 -0.015 0.000 0.280 66 K C -0.079 176.575 176.600 0.091 0.000 1.154 66 K CA 1.124 57.435 56.287 0.041 0.000 0.822 66 K CB -2.198 30.302 32.500 -0.001 0.000 1.239 66 K HN 0.834 nan 8.250 nan 0.000 0.489 70 W N 1.602 122.942 121.300 0.066 0.000 2.538 70 W HA 0.495 5.150 4.660 -0.008 0.000 0.322 70 W C 0.496 177.020 176.519 0.009 0.000 1.028 70 W CA 0.008 57.383 57.345 0.051 0.000 1.228 70 W CB 2.095 31.611 29.460 0.093 0.000 1.356 70 W HN 1.095 nan 8.180 nan 0.000 0.452 71 G N 1.785 110.236 108.800 -0.582 0.000 2.623 71 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.214 71 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.214 71 G C 1.009 175.515 174.900 -0.657 0.000 1.138 71 G CA 0.373 45.032 45.100 -0.735 0.000 0.794 71 G HN 0.680 nan 8.290 nan 0.000 0.535 72 E N 0.270 119.883 120.200 -0.978 0.000 2.051 72 E HA -0.030 4.311 4.350 -0.015 0.000 0.192 72 E C 0.994 177.483 176.600 -0.185 0.000 0.991 72 E CA 1.247 57.067 56.400 -0.967 0.000 0.799 72 E CB 0.153 29.047 29.700 -1.343 0.000 0.748 72 E HN 0.494 nan 8.360 nan 0.000 0.449 76 D N 0.538 120.876 120.400 -0.103 0.000 2.133 76 D HA -0.172 4.459 4.640 -0.015 0.000 0.195 76 D C 1.398 177.586 176.300 -0.186 0.000 0.997 76 D CA 1.644 55.537 54.000 -0.180 0.000 0.840 76 D CB 0.079 40.672 40.800 -0.346 0.000 0.947 76 D HN 0.434 nan 8.370 nan 0.000 0.452 77 Y N 0.580 120.822 120.300 -0.096 0.000 2.457 77 Y HA -0.026 4.515 4.550 -0.016 0.000 0.292 77 Y C 2.525 178.399 175.900 -0.043 0.000 1.125 77 Y CA 0.580 58.655 58.100 -0.041 0.000 1.254 77 Y CB -0.191 38.219 38.460 -0.083 0.000 1.012 77 Y HN 0.007 nan 8.280 nan 0.000 0.555 78 Q N -0.815 119.018 119.800 0.055 0.000 2.079 78 Q HA -0.185 4.146 4.340 -0.015 0.000 0.200 78 Q C 0.645 176.443 176.000 -0.336 0.000 0.974 78 Q CA 1.603 57.323 55.803 -0.138 0.000 0.840 78 Q CB -0.145 28.483 28.738 -0.183 0.000 0.898 78 Q HN 0.576 nan 8.270 nan 0.000 0.430 79 Y N 0.484 120.778 120.300 -0.010 0.000 2.524 79 Y HA 0.234 4.774 4.550 -0.016 0.000 0.266 79 Y C -0.332 175.524 175.900 -0.073 0.000 1.180 79 Y CA -0.324 57.756 58.100 -0.033 0.000 1.244 79 Y CB 0.591 39.027 38.460 -0.041 0.000 1.125 79 Y HN 0.154 nan 8.280 nan 0.000 0.524 80 N N -0.640 118.054 118.700 -0.010 0.000 2.816 80 N HA -0.138 4.593 4.740 -0.015 0.000 0.247 80 N C -1.236 174.166 175.510 -0.181 0.000 1.100 80 N CA 0.429 53.410 53.050 -0.116 0.000 0.687 80 N CB -1.723 36.685 38.487 -0.131 0.000 1.003 80 N HN 0.046 nan 8.380 nan 0.000 0.554 81 V N 1.702 121.536 119.914 -0.133 0.000 2.328 81 V HA 0.478 4.589 4.120 -0.015 0.000 0.278 81 V C 0.117 176.196 176.094 -0.026 0.000 1.021 81 V CA -0.431 61.798 62.300 -0.118 0.000 0.838 81 V CB 0.724 32.476 31.823 -0.119 0.000 0.999 81 V HN 0.057 nan 8.190 nan 0.000 0.447 82 F N 2.806 122.591 119.950 -0.275 0.000 2.458 82 F HA 0.835 5.353 4.527 -0.016 0.000 0.330 82 F C 0.874 176.616 175.800 -0.098 0.000 1.082 82 F CA -0.878 56.973 58.000 -0.248 0.000 0.995 82 F CB 1.988 40.737 39.000 -0.419 0.000 1.170 82 F HN 0.542 nan 8.300 nan 0.000 0.478 83 G N 2.508 111.421 108.800 0.190 0.000 3.341 83 G HA2 0.462 4.413 3.960 -0.015 0.000 0.177 83 G HA3 0.462 4.413 3.960 -0.015 0.000 0.177 83 G C -0.576 174.471 174.900 0.244 0.000 1.236 83 G CA -0.759 44.433 45.100 0.153 0.000 0.888 83 G HN 0.425 nan 8.290 nan 0.000 0.644 84 R N -0.254 120.343 120.500 0.162 0.000 2.536 84 R HA 0.617 4.948 4.340 -0.015 0.000 0.279 84 R C -0.092 176.244 176.300 0.061 0.000 1.001 84 R CA -0.318 55.864 56.100 0.138 0.000 1.027 84 R CB 1.759 32.109 30.300 0.083 0.000 1.096 84 R HN 0.422 nan 8.270 nan 0.000 0.502 85 S N -0.520 115.188 115.700 0.014 0.000 2.623 85 S HA 0.731 5.192 4.470 -0.015 0.000 0.287 85 S C -0.180 174.413 174.600 -0.012 0.000 1.123 85 S CA -0.461 57.646 58.200 -0.154 0.000 1.016 85 S CB 1.326 64.356 63.200 -0.282 0.000 1.233 85 S HN 0.667 nan 8.310 nan 0.000 0.512 86 G N -0.341 108.473 108.800 0.024 0.000 2.658 86 G HA2 0.619 4.570 3.960 -0.015 0.000 0.292 86 G HA3 0.619 4.570 3.960 -0.015 0.000 0.292 86 G C -1.232 173.909 174.900 0.403 0.000 1.320 86 G CA -0.396 44.790 45.100 0.143 0.000 0.933 86 G HN 0.515 nan 8.290 nan 0.000 0.476 87 F N 0.977 120.995 119.950 0.112 0.000 2.647 87 F HA 0.268 4.786 4.527 -0.015 0.000 0.300 87 F C 2.205 178.096 175.800 0.151 0.000 1.106 87 F CA -0.678 57.435 58.000 0.189 0.000 1.313 87 F CB 0.501 39.692 39.000 0.319 0.000 1.007 87 F HN 0.565 nan 8.300 nan 0.000 0.536 88 G N 0.524 109.457 108.800 0.223 0.000 2.503 88 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.221 88 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.221 88 G C 2.046 176.980 174.900 0.056 0.000 1.131 88 G CA 1.054 46.225 45.100 0.119 0.000 0.756 88 G HN 0.492 nan 8.290 nan 0.000 0.572 89 G N -0.355 108.426 108.800 -0.033 0.000 2.462 89 G HA2 -0.184 3.767 3.960 -0.015 0.000 0.220 89 G HA3 -0.184 3.767 3.960 -0.015 0.000 0.220 89 G C 1.506 176.309 174.900 -0.161 0.000 1.121 89 G CA 0.825 45.850 45.100 -0.125 0.000 0.758 89 G HN 0.480 nan 8.290 nan 0.000 0.559 90 Y N 1.531 121.790 120.300 -0.068 0.000 2.421 90 Y HA -0.086 4.455 4.550 -0.015 0.000 0.292 90 Y C 3.184 179.048 175.900 -0.061 0.000 1.136 90 Y CA 1.304 59.343 58.100 -0.102 0.000 1.255 90 Y CB -0.598 37.785 38.460 -0.130 0.000 0.991 90 Y HN 0.294 nan 8.280 nan 0.000 0.552 91 T N -3.348 111.276 114.554 0.116 0.000 2.929 91 T HA -0.202 4.139 4.350 -0.015 0.000 0.271 91 T C 1.871 176.589 174.700 0.030 0.000 1.085 91 T CA 1.536 63.674 62.100 0.064 0.000 1.125 91 T CB -0.949 67.952 68.868 0.055 0.000 0.874 91 T HN 0.488 nan 8.240 nan 0.000 0.494 92 T N 0.517 115.082 114.554 0.018 0.000 2.962 92 T HA 0.121 4.462 4.350 -0.015 0.000 0.270 92 T C 1.939 176.633 174.700 -0.011 0.000 1.088 92 T CA 0.576 62.678 62.100 0.004 0.000 1.127 92 T CB -0.725 68.146 68.868 0.004 0.000 0.883 92 T HN 0.419 nan 8.240 nan 0.000 0.493 93 L N 0.029 121.245 121.223 -0.011 0.000 2.017 93 L HA 0.026 4.357 4.340 -0.015 0.000 0.208 93 L C 2.755 179.598 176.870 -0.045 0.000 1.073 93 L CA 1.407 56.223 54.840 -0.039 0.000 0.745 93 L CB -0.558 41.479 42.059 -0.038 0.000 0.894 93 L HN 0.258 nan 8.230 nan 0.000 0.432 94 I N -0.032 120.520 120.570 -0.032 0.000 2.226 94 I HA -0.277 3.884 4.170 -0.015 0.000 0.245 94 I C 2.217 178.312 176.117 -0.037 0.000 1.100 94 I CA 1.052 62.331 61.300 -0.036 0.000 1.374 94 I CB -0.365 37.619 38.000 -0.028 0.000 1.057 94 I HN 0.341 nan 8.210 nan 0.000 0.413 95 N N 1.205 119.889 118.700 -0.027 0.000 2.120 95 N HA -0.144 4.587 4.740 -0.015 0.000 0.188 95 N C 1.866 177.355 175.510 -0.035 0.000 1.024 95 N CA 1.626 54.660 53.050 -0.027 0.000 0.852 95 N CB -0.448 38.031 38.487 -0.014 0.000 1.003 95 N HN 0.356 nan 8.380 nan 0.000 0.424 96 A N 0.882 123.680 122.820 -0.037 0.000 1.930 96 A HA -0.177 4.134 4.320 -0.015 0.000 0.217 96 A C 2.182 179.728 177.584 -0.064 0.000 1.175 96 A CA 1.402 53.411 52.037 -0.047 0.000 0.627 96 A CB -0.570 18.398 19.000 -0.053 0.000 0.815 96 A HN 0.392 nan 8.150 nan 0.000 0.443 97 Q N 0.155 119.914 119.800 -0.067 0.000 2.046 97 Q HA -0.103 4.228 4.340 -0.015 0.000 0.200 97 Q C 0.595 176.556 176.000 -0.065 0.000 0.975 97 Q CA 0.878 56.639 55.803 -0.069 0.000 0.836 97 Q CB -0.095 28.603 28.738 -0.068 0.000 0.896 97 Q HN 0.623 nan 8.270 nan 0.000 0.428 101 E N 1.303 121.458 120.200 -0.076 0.000 2.204 101 E HA -0.137 4.204 4.350 -0.015 0.000 0.195 101 E C 1.667 178.220 176.600 -0.078 0.000 0.990 101 E CA 1.612 57.972 56.400 -0.066 0.000 0.821 101 E CB -0.068 29.598 29.700 -0.057 0.000 0.750 101 E HN 0.553 nan 8.360 nan 0.000 0.477 102 S N 0.483 116.118 115.700 -0.108 0.000 2.603 102 S HA 0.040 4.501 4.470 -0.015 0.000 0.220 102 S C 0.434 174.948 174.600 -0.144 0.000 0.967 102 S CA -0.173 57.956 58.200 -0.118 0.000 0.920 102 S CB 0.351 63.471 63.200 -0.134 0.000 0.773 102 S HN -0.033 nan 8.310 nan 0.000 0.529 103 V N 3.475 123.299 119.914 -0.150 0.000 2.485 103 V HA 0.074 4.185 4.120 -0.015 0.000 0.287 103 V C 1.165 177.217 176.094 -0.070 0.000 1.022 103 V CA 0.369 62.584 62.300 -0.140 0.000 1.067 103 V CB 0.976 32.751 31.823 -0.080 0.000 0.967 103 V HN 0.531 nan 8.190 nan 0.000 0.479 104 S N 1.331 116.998 115.700 -0.055 0.000 2.559 104 S HA 0.121 4.582 4.470 -0.015 0.000 0.226 104 S C 0.342 174.939 174.600 -0.006 0.000 1.000 104 S CA -0.204 57.978 58.200 -0.030 0.000 0.948 104 S CB 0.053 63.233 63.200 -0.032 0.000 0.870 104 S HN 0.845 nan 8.310 nan 0.000 0.497 105 D N 2.058 122.465 120.400 0.012 0.000 2.530 105 D HA 0.195 4.826 4.640 -0.015 0.000 0.282 105 D C 0.330 176.648 176.300 0.029 0.000 1.204 105 D CA -0.216 53.801 54.000 0.028 0.000 1.093 105 D CB -0.026 40.804 40.800 0.051 0.000 1.154 105 D HN 0.106 nan 8.370 nan 0.000 0.593 106 D N -2.021 118.399 120.400 0.034 0.000 2.328 106 D HA -0.050 4.581 4.640 -0.015 0.000 0.221 106 D C 0.215 176.536 176.300 0.035 0.000 1.072 106 D CA -0.176 53.840 54.000 0.027 0.000 0.850 106 D CB -0.721 40.091 40.800 0.020 0.000 0.922 106 D HN 0.182 nan 8.370 nan 0.000 0.516 107 N N 0.753 119.490 118.700 0.062 0.000 2.466 107 N HA -0.022 4.709 4.740 -0.015 0.000 0.251 107 N C 1.194 176.755 175.510 0.084 0.000 1.164 107 N CA -0.158 52.934 53.050 0.070 0.000 0.888 107 N CB 0.087 38.637 38.487 0.105 0.000 1.177 107 N HN 0.030 nan 8.380 nan 0.000 0.498 108 V N 0.323 120.272 119.914 0.057 0.000 2.469 108 V HA -0.212 3.899 4.120 -0.015 0.000 0.251 108 V C 1.460 177.550 176.094 -0.007 0.000 1.064 108 V CA 1.663 63.996 62.300 0.055 0.000 1.066 108 V CB -0.362 31.469 31.823 0.013 0.000 0.667 108 V HN 0.394 nan 8.190 nan 0.000 0.461 109 N N 0.699 119.367 118.700 -0.054 0.000 2.289 109 N HA -0.058 4.673 4.740 -0.015 0.000 0.184 109 N C 1.801 177.157 175.510 -0.257 0.000 1.016 109 N CA 1.509 54.481 53.050 -0.130 0.000 0.872 109 N CB -0.531 37.895 38.487 -0.102 0.000 0.973 109 N HN 0.613 nan 8.380 nan 0.000 0.433 110 A N -0.025 122.626 122.820 -0.281 0.000 1.877 110 A HA -0.144 4.167 4.320 -0.015 0.000 0.216 110 A C 1.795 178.842 177.584 -0.896 0.000 1.186 110 A CA 1.158 52.864 52.037 -0.553 0.000 0.620 110 A CB -0.890 17.735 19.000 -0.624 0.000 0.822 110 A HN 0.310 nan 8.150 nan 0.000 0.443 111 Y N -0.363 119.627 120.300 -0.517 0.000 2.263 111 Y HA -0.112 4.428 4.550 -0.015 0.000 0.292 111 Y C 2.339 178.036 175.900 -0.339 0.000 1.130 111 Y CA 1.177 59.000 58.100 -0.463 0.000 1.179 111 Y CB -0.338 37.945 38.460 -0.294 0.000 0.998 111 Y HN 0.345 nan 8.280 nan 0.000 0.532 112 D N -0.383 119.936 120.400 -0.136 0.000 2.117 112 D HA -0.130 4.501 4.640 -0.015 0.000 0.197 112 D C 2.466 178.684 176.300 -0.138 0.000 0.987 112 D CA 1.499 55.457 54.000 -0.071 0.000 0.829 112 D CB -0.601 40.171 40.800 -0.047 0.000 0.961 112 D HN 0.319 nan 8.370 nan 0.000 0.460 113 G N 0.772 109.266 108.800 -0.510 0.000 2.476 113 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.218 113 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.218 113 G C 1.627 176.068 174.900 -0.764 0.000 1.164 113 G CA 1.043 45.522 45.100 -1.035 0.000 0.768 113 G HN 0.366 nan 8.290 nan 0.000 0.560 114 L N 1.328 122.195 121.223 -0.593 0.000 2.046 114 L HA 0.185 4.516 4.340 -0.015 0.000 0.208 114 L C 3.102 179.943 176.870 -0.048 0.000 1.077 114 L CA 2.082 56.767 54.840 -0.258 0.000 0.747 114 L CB -0.776 41.026 42.059 -0.428 0.000 0.896 114 L HN 0.247 nan 8.230 nan 0.000 0.432 115 A N -1.220 121.556 122.820 -0.073 0.000 1.908 115 A HA -0.297 4.014 4.320 -0.015 0.000 0.218 115 A C 2.138 179.706 177.584 -0.027 0.000 1.181 115 A CA 2.138 54.148 52.037 -0.045 0.000 0.627 115 A CB -1.052 17.896 19.000 -0.087 0.000 0.818 115 A HN 0.666 nan 8.150 nan 0.000 0.445 116 H N -2.519 116.548 119.070 -0.004 0.000 2.389 116 H HA -0.011 4.536 4.556 -0.015 0.000 0.299 116 H C 1.702 177.139 175.328 0.182 0.000 1.081 116 H CA 1.826 57.914 56.048 0.066 0.000 1.345 116 H CB -0.267 29.510 29.762 0.025 0.000 1.393 116 H HN 0.584 nan 8.280 nan 0.000 0.520 117 F N 0.726 120.805 119.950 0.215 0.000 2.113 117 F HA -0.169 4.348 4.527 -0.015 0.000 0.297 117 F C 1.929 177.881 175.800 0.253 0.000 1.103 117 F CA 1.068 59.253 58.000 0.308 0.000 1.248 117 F CB -0.192 39.044 39.000 0.394 0.000 0.999 117 F HN 0.046 nan 8.300 nan 0.000 0.475 118 I N 0.721 121.510 120.570 0.365 0.000 2.252 118 I HA -0.267 3.894 4.170 -0.015 0.000 0.245 118 I C 2.390 178.589 176.117 0.136 0.000 1.102 118 I CA 1.447 62.883 61.300 0.228 0.000 1.385 118 I CB -1.276 36.823 38.000 0.165 0.000 1.064 118 I HN 0.241 nan 8.210 nan 0.000 0.414 119 K N 1.473 121.923 120.400 0.083 0.000 2.009 119 K HA -0.181 4.130 4.320 -0.015 0.000 0.210 119 K C 2.238 178.901 176.600 0.104 0.000 1.049 119 K CA 1.819 58.120 56.287 0.023 0.000 0.929 119 K CB -0.065 32.399 32.500 -0.060 0.000 0.714 119 K HN 0.217 nan 8.250 nan 0.000 0.440 120 A N 0.158 123.093 122.820 0.193 0.000 1.902 120 A HA -0.196 4.115 4.320 -0.015 0.000 0.217 120 A C 2.094 179.889 177.584 0.352 0.000 1.181 120 A CA 1.489 53.706 52.037 0.300 0.000 0.623 120 A CB -0.893 18.285 19.000 0.296 0.000 0.818 120 A HN 0.599 nan 8.150 nan 0.000 0.443 121 Y N 0.679 121.019 120.300 0.067 0.000 2.133 121 Y HA -0.157 4.384 4.550 -0.015 0.000 0.287 121 Y C 2.345 178.378 175.900 0.221 0.000 1.134 121 Y CA 2.135 60.220 58.100 -0.025 0.000 1.133 121 Y CB -0.051 38.126 38.460 -0.471 0.000 0.987 121 Y HN 0.167 nan 8.280 nan 0.000 0.502 122 K N 0.116 120.704 120.400 0.313 0.000 2.026 122 K HA -0.170 4.141 4.320 -0.015 0.000 0.208 122 K C 2.072 178.692 176.600 0.034 0.000 1.048 122 K CA 2.029 58.417 56.287 0.168 0.000 0.929 122 K CB -0.525 32.000 32.500 0.041 0.000 0.713 122 K HN 0.424 nan 8.250 nan 0.000 0.439 123 I N 0.282 120.858 120.570 0.011 0.000 2.353 123 I HA -0.223 3.938 4.170 -0.015 0.000 0.248 123 I C 2.330 178.494 176.117 0.078 0.000 1.119 123 I CA 0.612 61.889 61.300 -0.039 0.000 1.417 123 I CB -0.307 37.695 38.000 0.003 0.000 1.078 123 I HN -0.032 nan 8.210 nan 0.000 0.421 124 F N 1.663 121.621 119.950 0.013 0.000 2.065 124 F HA -0.249 4.269 4.527 -0.015 0.000 0.298 124 F C 1.322 176.971 175.800 -0.251 0.000 1.112 124 F CA 1.139 59.065 58.000 -0.123 0.000 1.212 124 F CB -0.549 38.361 39.000 -0.150 0.000 0.975 124 F HN -0.129 nan 8.300 nan 0.000 0.476 132 D N 0.990 121.614 120.400 0.374 0.000 2.400 132 D HA 0.523 5.154 4.640 -0.015 0.000 0.238 132 D C 0.188 176.736 176.300 0.415 0.000 1.157 132 D CA 0.909 55.113 54.000 0.339 0.000 0.889 132 D CB 1.128 42.125 40.800 0.329 0.000 1.199 132 D HN 0.717 nan 8.370 nan 0.000 0.436 133 L N -2.017 119.317 121.223 0.183 0.000 2.947 133 L HA 0.461 4.792 4.340 -0.015 0.000 0.267 133 L C -3.055 173.727 176.870 -0.146 0.000 1.004 133 L CA -2.045 52.701 54.840 -0.156 0.000 0.937 133 L CB 0.255 42.326 42.059 0.021 0.000 1.496 133 L HN 0.041 nan 8.230 nan 0.000 0.409 134 P HA 0.239 nan 4.420 nan 0.000 0.268 134 P C -0.939 176.377 177.300 0.027 0.000 1.205 134 P CA 0.544 63.539 63.100 -0.174 0.000 0.771 134 P CB 0.507 31.973 31.700 -0.390 0.000 0.858 135 Y N 1.509 121.787 120.300 -0.036 0.000 3.312 135 Y HA 0.107 4.648 4.550 -0.015 0.000 0.180 135 Y C 2.091 177.898 175.900 -0.155 0.000 0.891 135 Y CA 0.462 58.549 58.100 -0.022 0.000 1.762 135 Y CB -0.109 38.407 38.460 0.094 0.000 1.441 135 Y HN 0.271 nan 8.280 nan 0.000 0.362 136 E N 0.699 120.910 120.200 0.019 0.000 2.097 136 E HA -0.240 4.101 4.350 -0.015 0.000 0.196 136 E C 0.914 177.443 176.600 -0.118 0.000 1.000 136 E CA 1.919 58.237 56.400 -0.137 0.000 0.804 136 E CB -0.084 29.553 29.700 -0.104 0.000 0.740 136 E HN 0.554 nan 8.360 nan 0.000 0.454 137 E N -0.438 119.701 120.200 -0.102 0.000 2.444 137 E HA 0.146 4.487 4.350 -0.015 0.000 0.191 137 E C 1.395 177.897 176.600 -0.163 0.000 1.041 137 E CA 0.032 56.364 56.400 -0.114 0.000 0.883 137 E CB 0.586 30.229 29.700 -0.095 0.000 1.024 137 E HN 0.192 nan 8.360 nan 0.000 0.470 138 A N 1.263 123.955 122.820 -0.213 0.000 1.877 138 A HA -0.178 4.133 4.320 -0.015 0.000 0.216 138 A C 2.097 179.545 177.584 -0.227 0.000 1.186 138 A CA 0.977 52.826 52.037 -0.314 0.000 0.620 138 A CB -0.375 18.448 19.000 -0.295 0.000 0.822 138 A HN 0.292 nan 8.150 nan 0.000 0.443 139 L N -0.217 120.909 121.223 -0.162 0.000 2.017 139 L HA -0.205 4.126 4.340 -0.015 0.000 0.208 139 L C 2.462 179.272 176.870 -0.100 0.000 1.073 139 L CA 2.234 57.005 54.840 -0.116 0.000 0.745 139 L CB -0.783 41.212 42.059 -0.106 0.000 0.894 139 L HN 0.427 nan 8.230 nan 0.000 0.432 140 Q N -0.331 119.411 119.800 -0.097 0.000 2.152 140 Q HA -0.179 4.152 4.340 -0.015 0.000 0.206 140 Q C 2.085 178.041 176.000 -0.073 0.000 0.985 140 Q CA 1.685 57.444 55.803 -0.074 0.000 0.863 140 Q CB -0.741 27.959 28.738 -0.063 0.000 0.904 140 Q HN 0.716 nan 8.270 nan 0.000 0.422 141 G N 1.070 109.810 108.800 -0.101 0.000 2.418 141 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.217 141 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.217 141 G C 1.330 176.175 174.900 -0.092 0.000 1.158 141 G CA 0.461 45.503 45.100 -0.097 0.000 0.771 141 G HN 0.234 nan 8.290 nan 0.000 0.545 142 E N 0.411 120.549 120.200 -0.104 0.000 2.150 142 E HA 0.010 4.351 4.350 -0.015 0.000 0.193 142 E C 2.529 179.096 176.600 -0.056 0.000 0.985 142 E CA 0.382 56.740 56.400 -0.070 0.000 0.814 142 E CB -0.235 29.434 29.700 -0.052 0.000 0.752 142 E HN 0.441 nan 8.360 nan 0.000 0.466 143 L N -0.375 120.814 121.223 -0.056 0.000 2.552 143 L HA 0.062 4.393 4.340 -0.015 0.000 0.227 143 L C 1.342 178.184 176.870 -0.046 0.000 1.146 143 L CA 0.530 55.341 54.840 -0.047 0.000 0.858 143 L CB -0.227 41.804 42.059 -0.045 0.000 0.969 143 L HN 0.221 nan 8.230 nan 0.000 0.451 144 G N -0.082 108.688 108.800 -0.051 0.000 2.143 144 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.248 144 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.248 144 G C 0.745 175.626 174.900 -0.032 0.000 0.991 144 G CA 0.342 45.414 45.100 -0.047 0.000 0.689 144 G HN 0.340 nan 8.290 nan 0.000 0.522 145 L N -0.756 120.449 121.223 -0.030 0.000 2.418 145 L HA 0.340 4.671 4.340 -0.015 0.000 0.218 145 L C 1.273 178.138 176.870 -0.008 0.000 1.125 145 L CA 1.115 55.943 54.840 -0.021 0.000 0.835 145 L CB -0.154 41.890 42.059 -0.025 0.000 0.953 145 L HN 0.566 nan 8.230 nan 0.000 0.454 146 V N -4.173 115.739 119.914 -0.004 0.000 3.178 146 V HA 0.423 4.534 4.120 -0.015 0.000 0.302 146 V C -0.657 175.463 176.094 0.043 0.000 1.262 146 V CA -1.210 61.104 62.300 0.023 0.000 1.030 146 V CB 2.046 33.881 31.823 0.020 0.000 1.074 146 V HN 0.001 nan 8.190 nan 0.000 0.438 147 R N 2.953 123.512 120.500 0.099 0.000 2.220 147 R HA 0.439 4.770 4.340 -0.015 0.000 0.340 147 R C -2.525 173.925 176.300 0.249 0.000 1.076 147 R CA -1.498 54.705 56.100 0.171 0.000 0.920 147 R CB 1.064 31.465 30.300 0.168 0.000 1.062 147 R HN 0.617 nan 8.270 nan 0.000 0.469 148 P HA 0.064 nan 4.420 nan 0.000 0.280 148 P C -0.954 176.276 177.300 -0.117 0.000 1.244 148 P CA -0.498 62.597 63.100 -0.009 0.000 0.784 148 P CB 0.835 32.480 31.700 -0.093 0.000 0.913 149 K N 2.412 122.574 120.400 -0.395 0.000 2.258 149 K HA 0.168 4.479 4.320 -0.015 0.000 0.264 149 K C -0.761 175.833 176.600 -0.010 0.000 1.007 149 K CA -0.209 55.764 56.287 -0.522 0.000 0.941 149 K CB 0.041 32.269 32.500 -0.452 0.000 0.966 149 K HN 0.239 nan 8.250 nan 0.000 0.480 150 Y N 1.674 121.883 120.300 -0.152 0.000 2.336 150 Y HA 0.161 4.702 4.550 -0.015 0.000 0.335 150 Y C 0.070 175.973 175.900 0.004 0.000 1.046 150 Y CA -0.886 57.204 58.100 -0.017 0.000 1.198 150 Y CB 0.540 39.011 38.460 0.018 0.000 1.182 150 Y HN 0.694 nan 8.280 nan 0.000 0.502 151 N N 0.660 119.455 118.700 0.158 0.000 2.503 151 N HA 0.185 4.916 4.740 -0.015 0.000 0.267 151 N C -0.160 175.405 175.510 0.092 0.000 1.214 151 N CA -0.355 52.776 53.050 0.134 0.000 0.959 151 N CB 0.607 39.226 38.487 0.219 0.000 1.142 151 N HN 0.618 nan 8.380 nan 0.000 0.455 152 T N -1.580 112.969 114.554 -0.009 0.000 2.900 152 T HA -0.042 4.299 4.350 -0.015 0.000 0.307 152 T C 1.041 175.667 174.700 -0.123 0.000 1.065 152 T CA -0.318 61.725 62.100 -0.096 0.000 1.105 152 T CB 1.162 69.892 68.868 -0.229 0.000 0.979 152 T HN 0.562 nan 8.240 nan 0.000 0.544 153 Q N 1.045 120.784 119.800 -0.102 0.000 2.135 153 Q HA -0.200 4.131 4.340 -0.015 0.000 0.204 153 Q C 2.297 178.183 176.000 -0.190 0.000 0.981 153 Q CA 1.810 57.598 55.803 -0.026 0.000 0.856 153 Q CB -0.170 28.666 28.738 0.163 0.000 0.902 153 Q HN 0.876 nan 8.270 nan 0.000 0.425 154 K N 0.371 120.373 120.400 -0.664 0.000 2.044 154 K HA -0.237 4.074 4.320 -0.015 0.000 0.210 154 K C 1.725 178.038 176.600 -0.479 0.000 1.049 154 K CA 1.945 57.687 56.287 -0.909 0.000 0.927 154 K CB -0.023 31.572 32.500 -1.507 0.000 0.713 154 K HN 0.278 nan 8.250 nan 0.000 0.443 155 E N 0.272 120.205 120.200 -0.444 0.000 2.077 155 E HA -0.108 4.233 4.350 -0.015 0.000 0.193 155 E C 0.921 177.205 176.600 -0.527 0.000 0.989 155 E CA 0.743 56.827 56.400 -0.527 0.000 0.800 155 E CB 0.021 29.495 29.700 -0.378 0.000 0.746 155 E HN 0.071 nan 8.360 nan 0.000 0.452 159 F N 2.223 121.987 119.950 -0.310 0.000 2.186 159 F HA 0.247 4.765 4.527 -0.015 0.000 0.299 159 F C 2.259 177.865 175.800 -0.324 0.000 1.090 159 F CA 0.685 58.420 58.000 -0.442 0.000 1.307 159 F CB -0.505 37.878 39.000 -1.028 0.000 1.019 159 F HN 0.066 nan 8.300 nan 0.000 0.489 160 I N -0.419 120.094 120.570 -0.096 0.000 2.142 160 I HA -0.320 3.841 4.170 -0.015 0.000 0.240 160 I C 2.324 178.476 176.117 0.059 0.000 1.078 160 I CA 1.322 62.666 61.300 0.074 0.000 1.343 160 I CB -0.581 37.478 38.000 0.100 0.000 1.046 160 I HN 0.074 nan 8.210 nan 0.000 0.405 161 L N -0.175 121.044 121.223 -0.006 0.000 2.046 161 L HA -0.212 4.119 4.340 -0.015 0.000 0.208 161 L C 2.665 179.559 176.870 0.040 0.000 1.077 161 L CA 1.217 56.050 54.840 -0.011 0.000 0.747 161 L CB -0.593 41.442 42.059 -0.040 0.000 0.896 161 L HN 0.180 nan 8.230 nan 0.000 0.432 162 S N -0.499 115.237 115.700 0.059 0.000 2.368 162 S HA -0.178 4.283 4.470 -0.015 0.000 0.225 162 S C 1.541 176.224 174.600 0.139 0.000 1.030 162 S CA 1.318 59.575 58.200 0.095 0.000 0.999 162 S CB -0.240 63.038 63.200 0.130 0.000 0.844 162 S HN 0.432 nan 8.310 nan 0.000 0.459 163 D N 1.231 121.748 120.400 0.196 0.000 2.183 163 D HA 0.048 4.679 4.640 -0.015 0.000 0.203 163 D C 1.819 178.272 176.300 0.255 0.000 0.969 163 D CA 0.552 54.728 54.000 0.293 0.000 0.842 163 D CB -0.201 40.828 40.800 0.381 0.000 0.957 163 D HN 0.312 nan 8.370 nan 0.000 0.484 164 L N 0.621 121.975 121.223 0.217 0.000 2.109 164 L HA -0.097 4.234 4.340 -0.015 0.000 0.207 164 L C 2.276 179.285 176.870 0.232 0.000 1.086 164 L CA 0.923 55.915 54.840 0.252 0.000 0.760 164 L CB -0.267 41.911 42.059 0.199 0.000 0.910 164 L HN -0.042 nan 8.230 nan 0.000 0.437 165 E N -0.297 119.994 120.200 0.151 0.000 2.070 165 E HA -0.217 4.124 4.350 -0.015 0.000 0.197 165 E C 2.088 178.767 176.600 0.131 0.000 1.004 165 E CA 1.969 58.451 56.400 0.137 0.000 0.805 165 E CB -0.144 29.603 29.700 0.078 0.000 0.744 165 E HN 0.426 nan 8.360 nan 0.000 0.451 166 T N 0.698 115.281 114.554 0.048 0.000 2.777 166 T HA -0.142 4.199 4.350 -0.015 0.000 0.266 166 T C 1.964 176.577 174.700 -0.144 0.000 1.040 166 T CA 1.114 63.151 62.100 -0.104 0.000 1.141 166 T CB -0.252 68.448 68.868 -0.281 0.000 0.868 166 T HN 0.268 nan 8.240 nan 0.000 0.444 167 A N 0.712 123.518 122.820 -0.024 0.000 1.883 167 A HA -0.148 4.163 4.320 -0.015 0.000 0.217 167 A C 2.089 179.744 177.584 0.119 0.000 1.186 167 A CA 1.720 53.758 52.037 0.002 0.000 0.624 167 A CB -1.186 18.003 19.000 0.316 0.000 0.822 167 A HN 0.555 nan 8.150 nan 0.000 0.444 168 Y N 0.734 121.157 120.300 0.205 0.000 2.128 168 Y HA -0.228 4.313 4.550 -0.015 0.000 0.284 168 Y C 2.431 178.421 175.900 0.151 0.000 1.154 168 Y CA 2.292 60.543 58.100 0.251 0.000 1.149 168 Y CB -0.037 38.539 38.460 0.194 0.000 0.976 168 Y HN 0.329 nan 8.280 nan 0.000 0.505 169 E N 0.161 120.419 120.200 0.097 0.000 2.106 169 E HA -0.165 4.176 4.350 -0.015 0.000 0.192 169 E C 2.408 178.956 176.600 -0.087 0.000 0.984 169 E CA 1.135 57.535 56.400 -0.000 0.000 0.806 169 E CB -0.605 29.111 29.700 0.026 0.000 0.750 169 E HN 0.526 nan 8.360 nan 0.000 0.458 170 L N -0.185 120.948 121.223 -0.150 0.000 1.970 170 L HA -0.195 4.136 4.340 -0.015 0.000 0.212 170 L C 2.455 179.214 176.870 -0.184 0.000 1.071 170 L CA 1.231 55.935 54.840 -0.227 0.000 0.751 170 L CB -0.496 41.332 42.059 -0.385 0.000 0.889 170 L HN 0.057 nan 8.230 nan 0.000 0.432 171 F N 0.082 119.961 119.950 -0.118 0.000 2.126 171 F HA -0.240 4.278 4.527 -0.015 0.000 0.299 171 F C 2.834 178.550 175.800 -0.140 0.000 1.096 171 F CA 1.476 59.411 58.000 -0.108 0.000 1.255 171 F CB -1.084 37.885 39.000 -0.052 0.000 0.997 171 F HN -0.014 nan 8.300 nan 0.000 0.479 172 S N -1.030 114.639 115.700 -0.052 0.000 2.419 172 S HA -0.154 4.307 4.470 -0.015 0.000 0.235 172 S C 1.601 176.176 174.600 -0.041 0.000 1.019 172 S CA 1.700 59.821 58.200 -0.132 0.000 0.982 172 S CB -0.751 62.300 63.200 -0.248 0.000 0.789 172 S HN 0.527 nan 8.310 nan 0.000 0.490 173 T N -1.145 113.392 114.554 -0.029 0.000 3.308 173 T HA 0.768 5.109 4.350 -0.015 0.000 0.270 173 T C -0.197 174.499 174.700 -0.006 0.000 0.992 173 T CA -0.141 61.950 62.100 -0.016 0.000 0.931 173 T CB 0.454 69.308 68.868 -0.023 0.000 1.142 173 T HN 0.233 nan 8.240 nan 0.000 0.525 174 A N 1.169 124.000 122.820 0.020 0.000 2.437 174 A HA 0.878 5.189 4.320 -0.015 0.000 0.288 174 A C -0.601 177.020 177.584 0.061 0.000 1.201 174 A CA -1.093 50.962 52.037 0.031 0.000 0.795 174 A CB 1.537 20.550 19.000 0.021 0.000 1.359 174 A HN 0.367 nan 8.150 nan 0.000 0.435 175 K N 0.298 120.739 120.400 0.069 0.000 2.238 175 K HA 0.415 4.726 4.320 -0.015 0.000 0.239 175 K C -1.292 175.388 176.600 0.133 0.000 0.987 175 K CA -0.923 55.412 56.287 0.079 0.000 0.857 175 K CB 0.932 33.468 32.500 0.060 0.000 1.154 175 K HN 0.655 nan 8.250 nan 0.000 0.439 176 D N 1.286 121.747 120.400 0.101 0.000 2.419 176 D HA 0.114 4.745 4.640 -0.015 0.000 0.236 176 D C -0.359 176.021 176.300 0.133 0.000 1.165 176 D CA 0.609 54.659 54.000 0.083 0.000 0.882 176 D CB 0.201 40.995 40.800 -0.011 0.000 1.201 176 D HN 0.248 nan 8.370 nan 0.000 0.443 177 F N -1.361 118.547 119.950 -0.070 0.000 2.640 177 F HA 0.570 5.088 4.527 -0.015 0.000 0.324 177 F C -0.528 175.262 175.800 -0.017 0.000 1.077 177 F CA -1.261 56.679 58.000 -0.099 0.000 0.965 177 F CB 1.031 39.775 39.000 -0.426 0.000 1.351 177 F HN -0.075 nan 8.300 nan 0.000 0.487 178 D N -0.277 120.273 120.400 0.249 0.000 2.229 178 D HA 0.516 5.147 4.640 -0.015 0.000 0.249 178 D C 0.834 177.301 176.300 0.278 0.000 1.027 178 D CA 0.676 54.775 54.000 0.164 0.000 0.923 178 D CB 1.520 42.426 40.800 0.177 0.000 1.174 178 D HN 1.097 nan 8.370 nan 0.000 0.443 179 G N 1.263 110.147 108.800 0.140 0.000 2.163 179 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.213 179 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.213 179 G C -0.124 174.859 174.900 0.139 0.000 0.991 179 G CA -0.018 45.178 45.100 0.160 0.000 0.653 179 G HN 0.566 nan 8.290 nan 0.000 0.518 180 D N 0.769 121.204 120.400 0.059 0.000 2.454 180 D HA 0.541 5.172 4.640 -0.015 0.000 0.225 180 D C -0.680 175.622 176.300 0.003 0.000 1.081 180 D CA -2.092 51.946 54.000 0.063 0.000 0.864 180 D CB 1.498 42.309 40.800 0.019 0.000 1.040 180 D HN 0.113 nan 8.370 nan 0.000 0.517 181 P HA 0.068 nan 4.420 nan 0.000 0.249 181 P C 0.799 178.073 177.300 -0.043 0.000 1.229 181 P CA 0.015 63.101 63.100 -0.023 0.000 0.788 181 P CB 0.635 32.322 31.700 -0.021 0.000 1.072 182 I N -0.839 119.717 120.570 -0.024 0.000 2.947 182 I HA 0.087 4.248 4.170 -0.015 0.000 0.263 182 I C 1.974 178.012 176.117 -0.133 0.000 1.130 182 I CA 0.761 62.020 61.300 -0.068 0.000 1.448 182 I CB -0.746 37.229 38.000 -0.041 0.000 1.222 182 I HN -0.070 nan 8.210 nan 0.000 0.453 183 L N 0.293 121.428 121.223 -0.146 0.000 2.959 183 L HA 0.367 4.698 4.340 -0.015 0.000 0.259 183 L C 1.222 177.974 176.870 -0.196 0.000 1.185 183 L CA 0.344 55.017 54.840 -0.277 0.000 0.998 183 L CB 0.442 42.096 42.059 -0.676 0.000 1.337 183 L HN 0.451 nan 8.230 nan 0.000 0.555 184 G N 0.249 108.964 108.800 -0.141 0.000 2.168 184 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.263 184 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.263 184 G C 1.018 175.758 174.900 -0.266 0.000 0.977 184 G CA 0.304 45.305 45.100 -0.164 0.000 0.659 184 G HN 0.683 nan 8.290 nan 0.000 0.533 185 G N -1.208 107.362 108.800 -0.382 0.000 2.153 185 G HA2 0.013 3.964 3.960 -0.015 0.000 0.252 185 G HA3 0.013 3.964 3.960 -0.015 0.000 0.252 185 G C 0.488 175.086 174.900 -0.504 0.000 0.994 185 G CA 1.364 45.853 45.100 -1.018 0.000 0.698 185 G HN 2.200 nan 8.290 nan 0.000 0.521 186 S N 0.133 115.723 115.700 -0.183 0.000 2.448 186 S HA 0.489 4.950 4.470 -0.015 0.000 0.279 186 S C 1.966 176.577 174.600 0.017 0.000 1.195 186 S CA -0.602 57.544 58.200 -0.090 0.000 1.051 186 S CB 0.137 63.261 63.200 -0.127 0.000 0.948 186 S HN 0.224 nan 8.310 nan 0.000 0.493 187 I N 4.968 125.573 120.570 0.058 0.000 2.208 187 I HA -0.120 4.042 4.170 -0.015 0.000 0.245 187 I C 2.709 178.821 176.117 -0.008 0.000 1.097 187 I CA 1.491 62.841 61.300 0.084 0.000 1.363 187 I CB -1.820 36.240 38.000 0.100 0.000 1.051 187 I HN 0.785 nan 8.210 nan 0.000 0.413 188 S N 0.569 116.251 115.700 -0.029 0.000 2.383 188 S HA -0.184 4.277 4.470 -0.015 0.000 0.229 188 S C 1.986 176.529 174.600 -0.095 0.000 1.030 188 S CA 1.194 59.367 58.200 -0.044 0.000 1.002 188 S CB -0.008 63.169 63.200 -0.039 0.000 0.829 188 S HN 0.311 nan 8.310 nan 0.000 0.467 189 K N -0.150 120.148 120.400 -0.171 0.000 2.103 189 K HA -0.035 4.276 4.320 -0.015 0.000 0.204 189 K C 1.722 178.036 176.600 -0.476 0.000 1.052 189 K CA 0.975 57.073 56.287 -0.315 0.000 0.945 189 K CB -0.547 31.707 32.500 -0.409 0.000 0.722 189 K HN 0.583 nan 8.250 nan 0.000 0.443 190 W N 1.980 123.045 121.300 -0.391 0.000 2.436 190 W HA -0.053 4.598 4.660 -0.015 0.000 0.284 190 W C 2.192 178.373 176.519 -0.563 0.000 1.225 190 W CA 0.738 57.637 57.345 -0.743 0.000 1.271 190 W CB 0.031 28.612 29.460 -1.464 0.000 1.114 190 W HN 0.061 nan 8.180 nan 0.000 0.559 191 K N 0.441 120.767 120.400 -0.123 0.000 2.057 191 K HA -0.170 4.141 4.320 -0.015 0.000 0.207 191 K C 1.802 178.559 176.600 0.261 0.000 1.049 191 K CA 1.503 57.858 56.287 0.115 0.000 0.931 191 K CB -0.257 32.269 32.500 0.043 0.000 0.714 191 K HN 0.067 nan 8.250 nan 0.000 0.440 192 K N 0.542 120.993 120.400 0.084 0.000 2.026 192 K HA -0.113 4.198 4.320 -0.015 0.000 0.208 192 K C 2.249 178.897 176.600 0.080 0.000 1.048 192 K CA 1.332 57.663 56.287 0.073 0.000 0.929 192 K CB -0.207 32.288 32.500 -0.008 0.000 0.713 192 K HN 0.135 nan 8.250 nan 0.000 0.439 193 A N 0.891 123.680 122.820 -0.052 0.000 1.940 193 A HA -0.193 4.118 4.320 -0.015 0.000 0.219 193 A C 2.212 180.034 177.584 0.397 0.000 1.176 193 A CA 2.204 54.244 52.037 0.006 0.000 0.631 193 A CB -1.004 17.709 19.000 -0.477 0.000 0.814 193 A HN 0.290 nan 8.150 nan 0.000 0.446 194 T N -0.413 114.420 114.554 0.465 0.000 2.737 194 T HA -0.105 4.236 4.350 -0.015 0.000 0.265 194 T C 2.057 177.050 174.700 0.488 0.000 1.038 194 T CA 1.877 64.415 62.100 0.731 0.000 1.144 194 T CB -0.591 68.767 68.868 0.817 0.000 0.866 194 T HN 0.558 nan 8.240 nan 0.000 0.434 195 T N 2.228 116.976 114.554 0.324 0.000 2.684 195 T HA -0.099 4.242 4.350 -0.015 0.000 0.267 195 T C 2.390 177.154 174.700 0.107 0.000 1.036 195 T CA 1.317 63.480 62.100 0.104 0.000 1.148 195 T CB -0.640 68.248 68.868 0.034 0.000 0.863 195 T HN 0.429 nan 8.240 nan 0.000 0.436 196 A N 0.898 123.830 122.820 0.188 0.000 1.908 196 A HA -0.063 4.248 4.320 -0.015 0.000 0.218 196 A C 2.024 179.771 177.584 0.271 0.000 1.181 196 A CA 1.435 53.589 52.037 0.196 0.000 0.627 196 A CB -0.901 18.236 19.000 0.229 0.000 0.818 196 A HN 0.469 nan 8.150 nan 0.000 0.445 197 F N 0.624 120.705 119.950 0.219 0.000 2.206 197 F HA -0.080 4.438 4.527 -0.015 0.000 0.298 197 F C 2.400 178.213 175.800 0.022 0.000 1.090 197 F CA 1.664 59.769 58.000 0.175 0.000 1.323 197 F CB -0.577 38.594 39.000 0.285 0.000 1.028 197 F HN 0.330 nan 8.300 nan 0.000 0.492 198 Q N 0.128 119.918 119.800 -0.017 0.000 2.096 198 Q HA -0.211 4.120 4.340 -0.015 0.000 0.204 198 Q C 2.307 178.201 176.000 -0.177 0.000 0.982 198 Q CA 2.122 57.830 55.803 -0.158 0.000 0.850 198 Q CB -0.384 28.308 28.738 -0.076 0.000 0.901 198 Q HN 0.444 nan 8.270 nan 0.000 0.422 199 L N 0.358 121.496 121.223 -0.142 0.000 2.093 199 L HA -0.173 4.158 4.340 -0.015 0.000 0.208 199 L C 2.483 179.400 176.870 0.077 0.000 1.085 199 L CA 1.052 55.808 54.840 -0.139 0.000 0.755 199 L CB -0.343 41.551 42.059 -0.275 0.000 0.904 199 L HN 0.157 nan 8.230 nan 0.000 0.435 200 K N 0.258 120.660 120.400 0.003 0.000 2.001 200 K HA -0.145 4.166 4.320 -0.015 0.000 0.208 200 K C 2.058 178.622 176.600 -0.061 0.000 1.048 200 K CA 1.393 57.697 56.287 0.028 0.000 0.932 200 K CB -0.047 32.532 32.500 0.132 0.000 0.715 200 K HN 0.005 nan 8.250 nan 0.000 0.437 201 V N 2.029 121.680 119.914 -0.439 0.000 2.252 201 V HA -0.245 3.866 4.120 -0.015 0.000 0.249 201 V C 1.782 177.834 176.094 -0.070 0.000 1.056 201 V CA 1.443 63.413 62.300 -0.550 0.000 1.022 201 V CB -0.457 30.785 31.823 -0.968 0.000 0.641 201 V HN 0.241 nan 8.190 nan 0.000 0.445 205 L N 2.206 123.562 121.223 0.221 0.000 2.685 205 L HA 0.094 4.425 4.340 -0.015 0.000 0.233 205 L C 1.989 178.936 176.870 0.128 0.000 1.173 205 L CA 0.561 55.483 54.840 0.137 0.000 0.961 205 L CB 0.079 42.207 42.059 0.115 0.000 1.217 205 L HN 0.112 nan 8.230 nan 0.000 0.478 206 S N -0.409 115.409 115.700 0.197 0.000 2.383 206 S HA -0.204 4.257 4.470 -0.015 0.000 0.229 206 S C 1.787 176.459 174.600 0.120 0.000 1.030 206 S CA 0.887 59.259 58.200 0.286 0.000 1.002 206 S CB -0.189 63.093 63.200 0.137 0.000 0.829 206 S HN 0.449 nan 8.310 nan 0.000 0.467 207 K N 0.964 121.365 120.400 0.003 0.000 2.365 207 K HA 0.087 4.398 4.320 -0.015 0.000 0.199 207 K C 0.909 177.425 176.600 -0.140 0.000 1.045 207 K CA 0.636 56.877 56.287 -0.078 0.000 0.962 207 K CB 0.009 32.434 32.500 -0.125 0.000 0.759 207 K HN 0.280 nan 8.250 nan 0.000 0.469 208 K N 1.190 121.500 120.400 -0.149 0.000 2.493 208 K HA -0.007 4.304 4.320 -0.015 0.000 0.207 208 K C 1.027 177.556 176.600 -0.117 0.000 1.033 208 K CA 0.293 56.459 56.287 -0.203 0.000 1.161 208 K CB 0.758 33.089 32.500 -0.282 0.000 0.873 208 K HN 0.247 nan 8.250 nan 0.000 0.491 209 E N 0.421 120.569 120.200 -0.086 0.000 2.160 209 E HA -0.139 4.202 4.350 -0.015 0.000 0.195 209 E C 1.163 177.686 176.600 -0.129 0.000 0.991 209 E CA 1.698 58.012 56.400 -0.142 0.000 0.810 209 E CB -0.311 29.357 29.700 -0.053 0.000 0.742 209 E HN -0.054 nan 8.360 nan 0.000 0.466 210 S N 0.416 116.066 115.700 -0.083 0.000 2.522 210 S HA -0.074 4.387 4.470 -0.015 0.000 0.227 210 S C 0.469 175.044 174.600 -0.042 0.000 0.986 210 S CA 0.410 58.573 58.200 -0.061 0.000 0.929 210 S CB -0.404 62.768 63.200 -0.047 0.000 0.769 210 S HN 0.399 nan 8.310 nan 0.000 0.529 211 D N 1.867 122.249 120.400 -0.031 0.000 2.451 211 D HA 0.117 4.748 4.640 -0.015 0.000 0.254 211 D C 1.081 177.381 176.300 0.001 0.000 1.204 211 D CA 0.077 54.094 54.000 0.027 0.000 0.896 211 D CB 0.984 41.853 40.800 0.115 0.000 1.136 211 D HN 0.209 nan 8.370 nan 0.000 0.499 212 A N 4.539 127.361 122.820 0.003 0.000 2.019 212 A HA -0.173 4.138 4.320 -0.015 0.000 0.219 212 A C 1.641 179.214 177.584 -0.019 0.000 1.164 212 A CA 1.135 53.163 52.037 -0.015 0.000 0.644 212 A CB 0.111 19.104 19.000 -0.011 0.000 0.805 212 A HN 0.619 nan 8.150 nan 0.000 0.449 213 D N -0.388 120.008 120.400 -0.008 0.000 2.216 213 D HA 0.041 4.672 4.640 -0.015 0.000 0.208 213 D C 1.891 178.171 176.300 -0.033 0.000 0.960 213 D CA 0.593 54.577 54.000 -0.027 0.000 0.861 213 D CB -0.146 40.629 40.800 -0.042 0.000 0.985 213 D HN 0.408 nan 8.370 nan 0.000 0.493 214 L N 0.384 121.604 121.223 -0.006 0.000 2.240 214 L HA -0.015 4.316 4.340 -0.015 0.000 0.211 214 L C 0.439 177.279 176.870 -0.049 0.000 1.106 214 L CA 0.445 55.278 54.840 -0.013 0.000 0.793 214 L CB -0.191 41.900 42.059 0.053 0.000 0.927 214 L HN -0.051 nan 8.230 nan 0.000 0.446 215 K N -0.805 119.555 120.400 -0.067 0.000 3.156 215 K HA -0.192 4.119 4.320 -0.015 0.000 0.266 215 K C 0.991 177.504 176.600 -0.144 0.000 0.966 215 K CA 0.060 56.288 56.287 -0.099 0.000 0.719 215 K CB -1.547 30.910 32.500 -0.072 0.000 1.333 215 K HN 0.081 nan 8.250 nan 0.000 0.468 216 V N 0.226 120.019 119.914 -0.202 0.000 2.255 216 V HA -0.319 3.792 4.120 -0.015 0.000 0.247 216 V C 2.329 178.153 176.094 -0.451 0.000 1.051 216 V CA 2.031 64.165 62.300 -0.277 0.000 1.018 216 V CB -0.210 31.413 31.823 -0.333 0.000 0.641 216 V HN 0.451 nan 8.190 nan 0.000 0.445 217 K N -0.240 119.750 120.400 -0.682 0.000 2.057 217 K HA -0.244 4.067 4.320 -0.015 0.000 0.207 217 K C 2.239 178.679 176.600 -0.267 0.000 1.049 217 K CA 1.826 57.637 56.287 -0.794 0.000 0.931 217 K CB -0.214 31.811 32.500 -0.791 0.000 0.714 217 K HN 0.604 nan 8.250 nan 0.000 0.440 218 E N 1.346 121.438 120.200 -0.179 0.000 2.072 218 E HA -0.187 4.154 4.350 -0.015 0.000 0.191 218 E C 2.060 178.647 176.600 -0.022 0.000 0.985 218 E CA 0.964 57.321 56.400 -0.070 0.000 0.801 218 E CB 0.140 29.799 29.700 -0.069 0.000 0.750 218 E HN 0.184 nan 8.360 nan 0.000 0.452 219 R N -0.469 120.008 120.500 -0.038 0.000 2.083 219 R HA -0.154 4.177 4.340 -0.015 0.000 0.237 219 R C 2.360 178.680 176.300 0.033 0.000 1.137 219 R CA 1.621 57.712 56.100 -0.015 0.000 0.951 219 R CB -0.510 29.773 30.300 -0.029 0.000 0.851 219 R HN 0.249 nan 8.270 nan 0.000 0.434 220 F N 1.271 121.178 119.950 -0.072 0.000 2.095 220 F HA -0.200 4.318 4.527 -0.015 0.000 0.298 220 F C 2.308 178.129 175.800 0.035 0.000 1.104 220 F CA 1.545 59.556 58.000 0.019 0.000 1.232 220 F CB -0.383 38.706 39.000 0.149 0.000 0.987 220 F HN 0.002 nan 8.300 nan 0.000 0.475 221 A N 0.020 123.043 122.820 0.339 0.000 1.933 221 A HA -0.147 4.164 4.320 -0.015 0.000 0.218 221 A C 2.294 179.926 177.584 0.079 0.000 1.175 221 A CA 1.805 53.983 52.037 0.235 0.000 0.628 221 A CB -0.846 18.259 19.000 0.175 0.000 0.814 221 A HN 0.312 nan 8.150 nan 0.000 0.444 222 R N -0.630 119.889 120.500 0.030 0.000 2.092 222 R HA 0.036 4.367 4.340 -0.015 0.000 0.231 222 R C 2.062 178.327 176.300 -0.060 0.000 1.119 222 R CA 1.307 57.401 56.100 -0.010 0.000 0.970 222 R CB -1.220 29.069 30.300 -0.017 0.000 0.864 222 R HN 0.752 nan 8.270 nan 0.000 0.440 223 I N 0.089 120.591 120.570 -0.114 0.000 2.252 223 I HA -0.195 3.966 4.170 -0.015 0.000 0.245 223 I C 2.332 178.336 176.117 -0.189 0.000 1.102 223 I CA 1.261 62.442 61.300 -0.198 0.000 1.385 223 I CB -0.392 37.447 38.000 -0.267 0.000 1.064 223 I HN 0.039 nan 8.210 nan 0.000 0.414 224 V N 0.943 120.748 119.914 -0.182 0.000 2.490 224 V HA -0.301 3.810 4.120 -0.015 0.000 0.250 224 V C 2.594 178.677 176.094 -0.019 0.000 1.061 224 V CA 2.007 64.247 62.300 -0.100 0.000 1.064 224 V CB -0.949 30.859 31.823 -0.025 0.000 0.670 224 V HN 0.507 nan 8.190 nan 0.000 0.461 225 A N 0.105 122.921 122.820 -0.006 0.000 1.930 225 A HA -0.103 4.208 4.320 -0.015 0.000 0.215 225 A C 2.389 179.976 177.584 0.005 0.000 1.176 225 A CA 1.874 53.921 52.037 0.016 0.000 0.632 225 A CB -0.318 18.698 19.000 0.025 0.000 0.819 225 A HN 0.666 nan 8.150 nan 0.000 0.445 226 S N -1.671 114.012 115.700 -0.028 0.000 2.520 226 S HA 0.409 4.870 4.470 -0.015 0.000 0.219 226 S C 1.156 175.723 174.600 -0.054 0.000 1.028 226 S CA 0.507 58.694 58.200 -0.020 0.000 0.921 226 S CB -0.288 62.896 63.200 -0.025 0.000 0.844 226 S HN 0.634 nan 8.310 nan 0.000 0.495 227 G N 1.039 109.755 108.800 -0.140 0.000 2.509 227 G HA2 0.519 4.470 3.960 -0.015 0.000 0.269 227 G HA3 0.519 4.470 3.960 -0.015 0.000 0.269 227 G C -0.840 174.060 174.900 0.000 0.000 1.416 227 G CA -0.665 44.284 45.100 -0.252 0.000 1.052 227 G HN 0.318 nan 8.290 nan 0.000 0.542 228 S N 0.328 116.076 115.700 0.080 0.000 2.528 228 S HA 0.400 4.861 4.470 -0.015 0.000 0.303 228 S C 0.381 175.037 174.600 0.093 0.000 1.123 228 S CA -0.425 57.864 58.200 0.148 0.000 1.138 228 S CB 0.389 63.735 63.200 0.243 0.000 0.984 228 S HN 0.365 nan 8.310 nan 0.000 0.474 232 S N -0.900 114.268 115.700 -0.886 0.000 2.661 232 S HA 0.297 4.758 4.470 -0.015 0.000 0.268 232 S C -0.087 174.153 174.600 -0.599 0.000 1.162 232 S CA -0.707 56.827 58.200 -1.110 0.000 0.817 232 S CB 0.775 63.709 63.200 -0.443 0.000 1.141 232 S HN -0.054 nan 8.310 nan 0.000 0.477 233 N N 1.286 119.862 118.700 -0.206 0.000 2.334 233 N HA -0.079 4.652 4.740 -0.015 0.000 0.187 233 N C 1.111 176.642 175.510 0.035 0.000 1.016 233 N CA 1.216 54.316 53.050 0.082 0.000 0.879 233 N CB -0.464 38.155 38.487 0.219 0.000 0.965 233 N HN 0.588 nan 8.380 nan 0.000 0.438 234 E N 0.661 120.830 120.200 -0.052 0.000 2.333 234 E HA -0.109 4.232 4.350 -0.015 0.000 0.198 234 E C 0.427 176.984 176.600 -0.071 0.000 1.007 234 E CA 0.636 57.004 56.400 -0.054 0.000 0.845 234 E CB -0.082 29.571 29.700 -0.079 0.000 0.766 234 E HN 0.415 nan 8.360 nan 0.000 0.507 235 D N 0.644 120.997 120.400 -0.079 0.000 2.349 235 D HA -0.017 4.614 4.640 -0.015 0.000 0.215 235 D C 0.062 176.328 176.300 -0.057 0.000 1.016 235 D CA 0.034 53.985 54.000 -0.082 0.000 0.870 235 D CB -0.132 40.627 40.800 -0.068 0.000 0.917 235 D HN 0.033 nan 8.370 nan 0.000 0.524 236 N N 1.075 119.778 118.700 0.004 0.000 2.412 236 N HA -0.010 4.721 4.740 -0.015 0.000 0.254 236 N C 0.013 175.494 175.510 -0.047 0.000 1.232 236 N CA 0.047 53.116 53.050 0.032 0.000 0.880 236 N CB 0.865 39.411 38.487 0.100 0.000 1.076 236 N HN 0.172 nan 8.380 nan 0.000 0.458 237 L N 2.784 123.973 121.223 -0.056 0.000 2.282 237 L HA 0.188 4.519 4.340 -0.015 0.000 0.287 237 L C 0.046 176.897 176.870 -0.032 0.000 1.075 237 L CA -0.204 54.564 54.840 -0.119 0.000 0.839 237 L CB -0.252 41.706 42.059 -0.168 0.000 1.219 237 L HN 0.660 nan 8.230 nan 0.000 0.434 241 Y N 0.391 120.681 120.300 -0.016 0.000 2.549 241 Y HA 0.633 5.174 4.550 -0.014 0.000 0.339 241 Y C 0.529 176.371 175.900 -0.097 0.000 1.053 241 Y CA 0.401 58.475 58.100 -0.043 0.000 1.105 241 Y CB 2.003 40.462 38.460 -0.001 0.000 1.258 241 Y HN 0.949 nan 8.280 nan 0.000 0.478 246 N N 1.271 119.958 118.700 -0.022 0.000 3.209 246 N HA 0.529 5.260 4.740 -0.015 0.000 0.309 246 N C 0.029 175.534 175.510 -0.007 0.000 1.384 246 N CA 0.923 53.962 53.050 -0.018 0.000 1.173 246 N CB -0.285 38.194 38.487 -0.015 0.000 1.460 246 N HN 1.285 nan 8.380 nan 0.000 0.534 247 T N -3.366 111.190 114.554 0.004 0.000 2.804 247 T HA 0.789 5.130 4.350 -0.015 0.000 0.290 247 T C -0.226 174.489 174.700 0.025 0.000 1.099 247 T CA -0.132 61.992 62.100 0.041 0.000 1.011 247 T CB 1.055 69.991 68.868 0.113 0.000 1.291 247 T HN 0.958 nan 8.240 nan 0.000 0.523 248 V N -1.636 118.289 119.914 0.019 0.000 3.114 248 V HA 0.696 4.807 4.120 -0.015 0.000 0.308 248 V C -0.674 175.258 176.094 -0.270 0.000 1.168 248 V CA -1.576 60.662 62.300 -0.104 0.000 1.015 248 V CB 1.207 32.891 31.823 -0.232 0.000 1.050 248 V HN 1.055 nan 8.190 nan 0.000 0.433 249 Y N 3.958 123.918 120.300 -0.567 0.000 2.805 249 Y HA 0.238 4.779 4.550 -0.016 0.000 0.337 249 Y C -1.697 173.857 175.900 -0.577 0.000 1.252 249 Y CA -0.439 57.113 58.100 -0.913 0.000 1.515 249 Y CB 1.068 39.273 38.460 -0.424 0.000 1.305 249 Y HN 0.579 nan 8.280 nan 0.000 0.600 250 P HA -0.183 nan 4.420 nan 0.000 0.218 250 P C 0.633 177.770 177.300 -0.272 0.000 1.148 250 P CA 1.644 64.219 63.100 -0.875 0.000 0.822 250 P CB 0.051 30.794 31.700 -1.595 0.000 0.784 251 F N -2.421 117.264 119.950 -0.442 0.000 2.641 251 F HA 0.135 4.654 4.527 -0.014 0.000 0.302 251 F C 1.232 177.105 175.800 0.121 0.000 1.098 251 F CA -1.212 56.767 58.000 -0.036 0.000 1.318 251 F CB -1.333 37.715 39.000 0.080 0.000 1.035 251 F HN 0.031 nan 8.300 nan 0.000 0.551 252 H N 1.138 120.313 119.070 0.175 0.000 2.871 252 H HA -0.069 4.479 4.556 -0.013 0.000 0.355 252 H C 1.166 176.525 175.328 0.053 0.000 1.092 252 H CA 0.830 56.947 56.048 0.115 0.000 1.420 252 H CB 0.905 30.700 29.762 0.055 0.000 1.400 252 H HN 0.258 nan 8.280 nan 0.000 0.604 253 N N 1.351 119.685 118.700 -0.609 0.000 2.453 253 N HA -0.180 4.551 4.740 -0.015 0.000 0.183 253 N C 1.466 176.860 175.510 -0.193 0.000 1.041 253 N CA 1.498 54.354 53.050 -0.323 0.000 0.900 253 N CB -0.350 37.971 38.487 -0.277 0.000 0.961 253 N HN 0.600 nan 8.380 nan 0.000 0.443 254 T N -3.836 110.639 114.554 -0.131 0.000 3.035 254 T HA 0.062 4.403 4.350 -0.015 0.000 0.268 254 T C 1.310 176.045 174.700 0.058 0.000 1.109 254 T CA 0.627 62.769 62.100 0.070 0.000 1.119 254 T CB -0.189 68.808 68.868 0.215 0.000 0.900 254 T HN 0.095 nan 8.240 nan 0.000 0.503 255 N N 0.629 119.358 118.700 0.049 0.000 2.388 255 N HA 0.163 4.894 4.740 -0.015 0.000 0.176 255 N C 0.317 175.811 175.510 -0.027 0.000 1.062 255 N CA 0.538 53.594 53.050 0.010 0.000 0.895 255 N CB 1.055 39.542 38.487 0.000 0.000 1.018 255 N HN 0.528 nan 8.380 nan 0.000 0.456 256 T N -1.509 113.017 114.554 -0.047 0.000 2.942 256 T HA 0.503 4.844 4.350 -0.015 0.000 0.327 256 T C -0.560 174.115 174.700 -0.042 0.000 1.360 256 T CA -0.425 61.630 62.100 -0.075 0.000 1.055 256 T CB 1.404 70.167 68.868 -0.175 0.000 1.261 256 T HN -0.017 nan 8.240 nan 0.000 0.485 257 K N 1.272 121.707 120.400 0.059 0.000 2.414 257 K HA 0.280 4.591 4.320 -0.015 0.000 0.204 257 K C 1.061 177.787 176.600 0.210 0.000 1.026 257 K CA 0.284 56.643 56.287 0.121 0.000 1.108 257 K CB -0.558 32.037 32.500 0.159 0.000 0.855 257 K HN 0.887 nan 8.250 nan 0.000 0.517 258 H N -1.564 117.489 119.070 -0.028 0.000 2.740 258 H HA 0.255 4.804 4.556 -0.012 0.000 0.265 258 H C 2.281 177.642 175.328 0.055 0.000 0.978 258 H CA 0.585 56.718 56.048 0.142 0.000 1.198 258 H CB 1.086 31.093 29.762 0.408 0.000 1.467 258 H HN 0.494 nan 8.280 nan 0.000 0.511 259 A N 0.976 123.757 122.820 -0.065 0.000 1.978 259 A HA -0.115 4.196 4.320 -0.015 0.000 0.220 259 A C 2.558 180.285 177.584 0.238 0.000 1.170 259 A CA 1.415 53.497 52.037 0.076 0.000 0.636 259 A CB -1.029 17.942 19.000 -0.048 0.000 0.810 259 A HN 0.447 nan 8.150 nan 0.000 0.448 260 G N -2.006 106.795 108.800 0.001 0.000 2.527 260 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.219 260 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.219 260 G C 1.107 175.890 174.900 -0.194 0.000 1.117 260 G CA 1.021 46.078 45.100 -0.072 0.000 0.759 260 G HN 0.612 nan 8.290 nan 0.000 0.556 261 Y N 0.764 120.853 120.300 -0.352 0.000 2.511 261 Y HA 0.499 5.039 4.550 -0.017 0.000 0.279 261 Y C 2.021 177.451 175.900 -0.783 0.000 1.157 261 Y CA -0.712 56.840 58.100 -0.913 0.000 1.300 261 Y CB -0.252 37.110 38.460 -1.830 0.000 1.052 261 Y HN 0.267 nan 8.280 nan 0.000 0.529 265 S N 0.526 116.232 115.700 0.009 0.000 2.593 265 S HA 0.557 5.018 4.470 -0.015 0.000 0.269 265 S C 0.680 175.285 174.600 0.009 0.000 1.334 265 S CA 0.294 58.505 58.200 0.019 0.000 1.015 265 S CB 0.559 63.770 63.200 0.019 0.000 0.912 265 S HN 0.813 nan 8.310 nan 0.000 0.541 269 I N 1.635 122.143 120.570 -0.104 0.000 2.163 269 I HA -0.227 3.934 4.170 -0.015 0.000 0.243 269 I C 1.982 178.134 176.117 0.058 0.000 1.085 269 I CA 1.954 63.291 61.300 0.060 0.000 1.347 269 I CB -1.001 37.058 38.000 0.099 0.000 1.044 269 I HN 0.348 nan 8.210 nan 0.000 0.408 270 D N 0.894 121.296 120.400 0.005 0.000 2.117 270 D HA -0.134 4.497 4.640 -0.015 0.000 0.198 270 D C 2.237 178.540 176.300 0.005 0.000 0.982 270 D CA 1.029 55.038 54.000 0.016 0.000 0.828 270 D CB -0.133 40.667 40.800 -0.000 0.000 0.967 270 D HN 0.341 nan 8.370 nan 0.000 0.464 271 K N -0.255 120.106 120.400 -0.064 0.000 2.097 271 K HA -0.093 4.218 4.320 -0.015 0.000 0.206 271 K C 1.994 178.645 176.600 0.085 0.000 1.049 271 K CA 0.672 56.931 56.287 -0.048 0.000 0.933 271 K CB -0.157 32.257 32.500 -0.145 0.000 0.717 271 K HN 0.091 nan 8.250 nan 0.000 0.442 272 F N 1.971 121.955 119.950 0.056 0.000 2.113 272 F HA -0.107 4.410 4.527 -0.016 0.000 0.297 272 F C 2.129 177.986 175.800 0.096 0.000 1.103 272 F CA 1.075 59.118 58.000 0.072 0.000 1.248 272 F CB -0.540 38.468 39.000 0.012 0.000 0.999 272 F HN -0.072 nan 8.300 nan 0.000 0.475 273 K N -0.039 120.516 120.400 0.258 0.000 2.026 273 K HA -0.122 4.189 4.320 -0.015 0.000 0.208 273 K C 2.254 178.816 176.600 -0.064 0.000 1.048 273 K CA 1.314 57.634 56.287 0.054 0.000 0.929 273 K CB -0.553 32.000 32.500 0.088 0.000 0.713 273 K HN 0.179 nan 8.250 nan 0.000 0.439 274 A N 1.092 123.919 122.820 0.011 0.000 2.024 274 A HA -0.143 4.168 4.320 -0.015 0.000 0.220 274 A C 1.948 179.537 177.584 0.009 0.000 1.164 274 A CA 2.134 54.168 52.037 -0.005 0.000 0.643 274 A CB -0.598 18.410 19.000 0.013 0.000 0.806 274 A HN 0.498 nan 8.150 nan 0.000 0.451 275 T N -5.155 109.447 114.554 0.081 0.000 3.132 275 T HA 0.440 4.781 4.350 -0.015 0.000 0.274 275 T C 1.053 175.879 174.700 0.210 0.000 1.011 275 T CA 0.859 63.054 62.100 0.157 0.000 0.899 275 T CB -0.047 68.990 68.868 0.280 0.000 1.089 275 T HN 1.653 nan 8.240 nan 0.000 0.543 276 G N 2.132 110.929 108.800 -0.006 0.000 2.356 276 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.296 276 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.296 276 G C -0.307 174.777 174.900 0.307 0.000 1.022 276 G CA 0.199 45.245 45.100 -0.089 0.000 0.961 276 G HN 0.677 nan 8.290 nan 0.000 0.510 277 D N 0.268 120.852 120.400 0.308 0.000 2.380 277 D HA 0.279 4.910 4.640 -0.015 0.000 0.230 277 D C 2.050 178.271 176.300 -0.131 0.000 1.154 277 D CA -0.515 53.439 54.000 -0.077 0.000 0.859 277 D CB 0.055 40.860 40.800 0.008 0.000 1.045 277 D HN 0.498 nan 8.370 nan 0.000 0.495 278 I N 0.902 121.413 120.570 -0.098 0.000 3.010 278 I HA -0.040 4.121 4.170 -0.015 0.000 0.271 278 I C 1.058 177.043 176.117 -0.220 0.000 1.293 278 I CA 0.024 61.303 61.300 -0.034 0.000 1.452 278 I CB -0.086 37.988 38.000 0.123 0.000 1.082 278 I HN 0.015 nan 8.210 nan 0.000 0.484 282 Y N -1.215 119.198 120.300 0.188 0.000 2.490 282 Y HA 0.056 4.597 4.550 -0.014 0.000 0.285 282 Y C 1.914 178.139 175.900 0.542 0.000 1.117 282 Y CA 1.125 59.395 58.100 0.283 0.000 1.262 282 Y CB -0.086 38.478 38.460 0.174 0.000 1.043 282 Y HN 0.067 nan 8.280 nan 0.000 0.553 283 Y N -1.098 119.485 120.300 0.471 0.000 2.389 283 Y HA 0.417 4.957 4.550 -0.016 0.000 0.292 283 Y C 1.264 177.553 175.900 0.649 0.000 1.117 283 Y CA -0.313 58.196 58.100 0.681 0.000 1.195 283 Y CB -0.482 38.267 38.460 0.482 0.000 1.076 283 Y HN -0.122 nan 8.280 nan 0.000 0.548 284 A N 0.873 124.045 122.820 0.587 0.000 2.288 284 A HA 0.647 4.958 4.320 -0.015 0.000 0.328 284 A C -0.244 177.660 177.584 0.532 0.000 1.123 284 A CA -0.682 51.654 52.037 0.499 0.000 0.861 284 A CB 1.117 20.369 19.000 0.421 0.000 1.272 284 A HN 0.159 nan 8.150 nan 0.000 0.490 285 K N -0.244 120.386 120.400 0.382 0.000 2.295 285 K HA 0.697 5.008 4.320 -0.015 0.000 0.239 285 K C -3.119 173.364 176.600 -0.195 0.000 0.991 285 K CA -2.011 54.373 56.287 0.161 0.000 0.845 285 K CB 1.243 33.843 32.500 0.166 0.000 1.197 285 K HN 0.241 nan 8.250 nan 0.000 0.441 286 P HA -0.063 nan 4.420 nan 0.000 0.267 286 P C -0.887 176.116 177.300 -0.495 0.000 1.200 286 P CA 0.026 62.623 63.100 -0.838 0.000 0.772 286 P CB 0.512 31.835 31.700 -0.629 0.000 0.855 287 A N 2.779 125.318 122.820 -0.469 0.000 2.492 287 A HA 0.041 4.352 4.320 -0.015 0.000 0.254 287 A C 1.550 178.937 177.584 -0.329 0.000 1.091 287 A CA 0.097 51.898 52.037 -0.394 0.000 0.768 287 A CB -0.101 18.734 19.000 -0.275 0.000 1.028 287 A HN 0.459 nan 8.150 nan 0.000 0.498 288 K N 3.139 123.335 120.400 -0.340 0.000 2.097 288 K HA -0.118 4.193 4.320 -0.015 0.000 0.206 288 K C 1.929 178.423 176.600 -0.177 0.000 1.049 288 K CA 2.142 58.287 56.287 -0.237 0.000 0.933 288 K CB -0.339 32.027 32.500 -0.223 0.000 0.717 288 K HN 0.784 nan 8.250 nan 0.000 0.442 289 A N 0.892 123.610 122.820 -0.171 0.000 1.978 289 A HA -0.170 4.141 4.320 -0.015 0.000 0.220 289 A C 1.791 179.315 177.584 -0.100 0.000 1.170 289 A CA 1.566 53.535 52.037 -0.113 0.000 0.636 289 A CB -0.374 18.574 19.000 -0.087 0.000 0.810 289 A HN 0.190 nan 8.150 nan 0.000 0.448 290 K N -0.258 120.067 120.400 -0.126 0.000 2.076 290 K HA 0.087 4.398 4.320 -0.015 0.000 0.204 290 K C 1.847 178.384 176.600 -0.106 0.000 1.051 290 K CA 0.814 57.037 56.287 -0.107 0.000 0.949 290 K CB -0.546 31.877 32.500 -0.129 0.000 0.726 290 K HN 0.537 nan 8.250 nan 0.000 0.443 291 L N 1.582 122.724 121.223 -0.135 0.000 2.191 291 L HA -0.176 4.155 4.340 -0.015 0.000 0.212 291 L C 1.711 178.534 176.870 -0.079 0.000 1.103 291 L CA 0.874 55.648 54.840 -0.110 0.000 0.769 291 L CB -0.477 41.506 42.059 -0.127 0.000 0.908 291 L HN 0.164 nan 8.230 nan 0.000 0.438 292 N N 0.080 118.733 118.700 -0.079 0.000 2.331 292 N HA -0.141 4.590 4.740 -0.015 0.000 0.180 292 N C 1.459 176.942 175.510 -0.046 0.000 1.019 292 N CA 0.904 53.918 53.050 -0.060 0.000 0.881 292 N CB -0.031 38.419 38.487 -0.061 0.000 0.972 292 N HN 0.416 nan 8.380 nan 0.000 0.435 293 E N -0.107 120.066 120.200 -0.046 0.000 2.502 293 E HA 0.097 4.438 4.350 -0.015 0.000 0.194 293 E C 0.370 176.956 176.600 -0.024 0.000 1.062 293 E CA 0.012 56.394 56.400 -0.031 0.000 0.867 293 E CB -0.010 29.673 29.700 -0.027 0.000 0.888 293 E HN 0.345 nan 8.360 nan 0.000 0.510 294 G N 1.278 110.061 108.800 -0.030 0.000 2.225 294 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.264 294 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.264 294 G C 0.152 175.044 174.900 -0.014 0.000 1.060 294 G CA 0.176 45.263 45.100 -0.021 0.000 0.833 294 G HN 0.136 nan 8.290 nan 0.000 0.498 295 V N 1.075 120.976 119.914 -0.022 0.000 2.567 295 V HA 0.708 4.819 4.120 -0.015 0.000 0.289 295 V C 1.125 177.209 176.094 -0.017 0.000 1.049 295 V CA 0.115 62.410 62.300 -0.008 0.000 0.969 295 V CB 1.461 33.276 31.823 -0.013 0.000 0.995 295 V HN 0.736 nan 8.190 nan 0.000 0.471 296 T N 1.315 115.878 114.554 0.014 0.000 2.934 296 T HA 0.568 4.909 4.350 -0.015 0.000 0.283 296 T C 1.204 175.925 174.700 0.036 0.000 1.005 296 T CA -0.040 62.069 62.100 0.015 0.000 1.041 296 T CB 1.719 70.605 68.868 0.030 0.000 1.042 296 T HN 0.800 nan 8.240 nan 0.000 0.505 297 A N 1.374 124.209 122.820 0.025 0.000 2.024 297 A HA -0.097 4.214 4.320 -0.015 0.000 0.220 297 A C 1.963 179.699 177.584 0.253 0.000 1.164 297 A CA 1.595 53.663 52.037 0.051 0.000 0.643 297 A CB -0.811 18.229 19.000 0.066 0.000 0.806 297 A HN 0.980 nan 8.150 nan 0.000 0.451 298 D N -0.409 120.096 120.400 0.174 0.000 2.355 298 D HA 0.023 4.654 4.640 -0.015 0.000 0.218 298 D C 0.146 176.608 176.300 0.270 0.000 1.004 298 D CA 0.369 54.454 54.000 0.142 0.000 0.880 298 D CB -0.325 40.454 40.800 -0.035 0.000 0.911 298 D HN 0.234 nan 8.370 nan 0.000 0.528 299 S N 0.493 116.371 115.700 0.297 0.000 2.545 299 S HA 0.115 4.576 4.470 -0.015 0.000 0.275 299 S C 0.337 175.202 174.600 0.443 0.000 1.299 299 S CA -0.834 57.565 58.200 0.332 0.000 1.048 299 S CB 0.789 64.128 63.200 0.232 0.000 0.938 299 S HN 0.252 nan 8.310 nan 0.000 0.496 300 W N 1.356 122.878 121.300 0.371 0.000 2.374 300 W HA -0.082 4.569 4.660 -0.015 0.000 0.288 300 W C 1.346 178.000 176.519 0.225 0.000 1.218 300 W CA 0.561 58.048 57.345 0.236 0.000 1.245 300 W CB -0.344 29.192 29.460 0.128 0.000 1.126 300 W HN 0.612 nan 8.180 nan 0.000 0.545 301 D N -0.277 120.348 120.400 0.375 0.000 2.350 301 D HA -0.058 4.573 4.640 -0.015 0.000 0.216 301 D C 2.046 178.430 176.300 0.139 0.000 0.968 301 D CA 1.250 55.384 54.000 0.223 0.000 0.894 301 D CB -0.526 40.370 40.800 0.160 0.000 0.909 301 D HN 0.165 nan 8.370 nan 0.000 0.520 302 A N -0.295 122.606 122.820 0.134 0.000 2.167 302 A HA -0.064 4.247 4.320 -0.015 0.000 0.214 302 A C 0.154 177.501 177.584 -0.396 0.000 1.151 302 A CA 0.394 52.335 52.037 -0.160 0.000 0.735 302 A CB -0.260 18.566 19.000 -0.289 0.000 0.802 302 A HN 0.116 nan 8.150 nan 0.000 0.467 303 Y N -0.531 119.746 120.300 -0.039 0.000 2.331 303 Y HA 0.624 5.168 4.550 -0.010 0.000 0.338 303 Y C -0.120 175.775 175.900 -0.008 0.000 0.992 303 Y CA -0.864 57.202 58.100 -0.057 0.000 1.121 303 Y CB 0.960 39.349 38.460 -0.117 0.000 1.184 303 Y HN 0.006 nan 8.280 nan 0.000 0.469 304 I N 2.787 123.407 120.570 0.082 0.000 2.406 304 I HA 0.501 4.662 4.170 -0.015 0.000 0.290 304 I C 0.532 176.713 176.117 0.108 0.000 0.999 304 I CA -0.776 60.573 61.300 0.081 0.000 1.124 304 I CB 1.884 39.910 38.000 0.043 0.000 1.289 304 I HN 0.775 nan 8.210 nan 0.000 0.441 305 G N 3.359 112.219 108.800 0.099 0.000 2.420 305 G HA2 0.497 4.448 3.960 -0.015 0.000 0.284 305 G HA3 0.497 4.448 3.960 -0.015 0.000 0.284 305 G C -0.516 174.436 174.900 0.087 0.000 1.177 305 G CA -0.155 44.998 45.100 0.088 0.000 0.841 305 G HN 0.483 nan 8.290 nan 0.000 0.527 306 T N 1.492 116.100 114.554 0.089 0.000 2.758 306 T HA 0.217 4.558 4.350 -0.015 0.000 0.285 306 T C -0.450 174.283 174.700 0.055 0.000 0.981 306 T CA -0.324 61.826 62.100 0.083 0.000 0.965 306 T CB 1.379 70.308 68.868 0.102 0.000 0.927 306 T HN 0.539 nan 8.240 nan 0.000 0.448 307 D N 4.850 125.278 120.400 0.046 0.000 2.344 307 D HA 0.162 4.793 4.640 -0.015 0.000 0.253 307 D C -1.407 174.909 176.300 0.026 0.000 1.255 307 D CA -2.244 51.774 54.000 0.030 0.000 0.894 307 D CB 1.426 42.244 40.800 0.029 0.000 1.067 307 D HN 0.144 nan 8.370 nan 0.000 0.492 308 P HA -0.062 nan 4.420 nan 0.000 0.233 308 P C 1.018 178.239 177.300 -0.131 0.000 1.167 308 P CA 0.504 63.571 63.100 -0.054 0.000 0.770 308 P CB 0.064 31.719 31.700 -0.075 0.000 0.837 309 S N -1.407 114.260 115.700 -0.054 0.000 2.562 309 S HA 0.048 4.509 4.470 -0.015 0.000 0.221 309 S C 0.849 175.515 174.600 0.110 0.000 0.975 309 S CA -0.185 58.013 58.200 -0.003 0.000 0.918 309 S CB -1.161 62.040 63.200 0.002 0.000 0.772 309 S HN 0.022 nan 8.310 nan 0.000 0.531 310 L N 2.143 123.433 121.223 0.112 0.000 2.483 310 L HA 0.271 4.602 4.340 -0.015 0.000 0.276 310 L C -2.194 174.821 176.870 0.242 0.000 1.213 310 L CA -2.030 52.894 54.840 0.140 0.000 0.843 310 L CB -0.105 42.013 42.059 0.098 0.000 1.107 310 L HN 0.051 nan 8.230 nan 0.000 0.487 311 P HA -0.133 nan 4.420 nan 0.000 0.265 311 P C 0.224 177.634 177.300 0.185 0.000 1.187 311 P CA 0.191 63.385 63.100 0.157 0.000 0.766 311 P CB 0.321 32.065 31.700 0.075 0.000 0.820 312 F N 3.684 123.654 119.950 0.033 0.000 2.171 312 F HA -0.199 4.322 4.527 -0.011 0.000 0.300 312 F C 2.187 178.005 175.800 0.030 0.000 1.090 312 F CA 1.675 59.707 58.000 0.053 0.000 1.293 312 F CB -0.327 38.628 39.000 -0.075 0.000 1.013 312 F HN 0.432 nan 8.300 nan 0.000 0.486 313 E N 0.411 120.574 120.200 -0.062 0.000 2.086 313 E HA -0.367 3.974 4.350 -0.015 0.000 0.205 313 E C 2.037 178.541 176.600 -0.159 0.000 1.027 313 E CA 2.372 58.701 56.400 -0.118 0.000 0.830 313 E CB -0.569 29.117 29.700 -0.023 0.000 0.751 313 E HN 0.645 nan 8.360 nan 0.000 0.456 314 Q N -0.210 119.540 119.800 -0.083 0.000 2.046 314 Q HA -0.119 4.212 4.340 -0.015 0.000 0.200 314 Q C 2.463 178.408 176.000 -0.091 0.000 0.975 314 Q CA 1.602 57.371 55.803 -0.056 0.000 0.836 314 Q CB -0.100 28.637 28.738 -0.001 0.000 0.896 314 Q HN 0.406 nan 8.270 nan 0.000 0.428 315 I N 0.995 121.496 120.570 -0.115 0.000 2.194 315 I HA -0.304 3.857 4.170 -0.015 0.000 0.246 315 I C 2.123 178.092 176.117 -0.246 0.000 1.093 315 I CA 1.643 62.863 61.300 -0.133 0.000 1.355 315 I CB -1.040 36.921 38.000 -0.065 0.000 1.046 315 I HN 0.371 nan 8.210 nan 0.000 0.413 316 E N 0.904 120.808 120.200 -0.494 0.000 2.085 316 E HA -0.233 4.108 4.350 -0.015 0.000 0.194 316 E C 2.216 178.746 176.600 -0.117 0.000 0.994 316 E CA 1.329 57.493 56.400 -0.394 0.000 0.801 316 E CB 0.107 29.501 29.700 -0.510 0.000 0.743 316 E HN 0.428 nan 8.360 nan 0.000 0.453 317 K N -0.160 120.178 120.400 -0.103 0.000 2.025 317 K HA -0.096 4.215 4.320 -0.015 0.000 0.207 317 K C 2.104 178.706 176.600 0.004 0.000 1.049 317 K CA 1.036 57.302 56.287 -0.035 0.000 0.933 317 K CB -0.108 32.372 32.500 -0.034 0.000 0.714 317 K HN 0.065 nan 8.250 nan 0.000 0.438 318 A N 0.487 123.316 122.820 0.014 0.000 1.933 318 A HA -0.213 4.098 4.320 -0.015 0.000 0.218 318 A C 2.043 179.702 177.584 0.125 0.000 1.175 318 A CA 1.345 53.422 52.037 0.067 0.000 0.628 318 A CB -0.695 18.351 19.000 0.075 0.000 0.814 318 A HN 0.432 nan 8.150 nan 0.000 0.444 319 Y N 0.428 120.686 120.300 -0.071 0.000 2.163 319 Y HA -0.009 4.538 4.550 -0.005 0.000 0.288 319 Y C 2.655 178.568 175.900 0.021 0.000 1.136 319 Y CA 1.122 59.136 58.100 -0.143 0.000 1.147 319 Y CB -0.530 37.761 38.460 -0.282 0.000 0.987 319 Y HN 0.301 nan 8.280 nan 0.000 0.509 320 A N -0.591 122.244 122.820 0.025 0.000 1.877 320 A HA -0.207 4.104 4.320 -0.015 0.000 0.216 320 A C 2.158 179.711 177.584 -0.052 0.000 1.186 320 A CA 2.391 54.412 52.037 -0.027 0.000 0.620 320 A CB -1.512 17.501 19.000 0.022 0.000 0.822 320 A HN 0.560 nan 8.150 nan 0.000 0.443 321 T N -2.727 111.819 114.554 -0.014 0.000 3.148 321 T HA 0.179 4.520 4.350 -0.015 0.000 0.253 321 T C 0.292 174.981 174.700 -0.018 0.000 1.134 321 T CA 0.730 62.821 62.100 -0.016 0.000 1.051 321 T CB -0.501 68.365 68.868 -0.003 0.000 0.959 321 T HN 0.620 nan 8.240 nan 0.000 0.525 322 E N 0.318 120.524 120.200 0.010 0.000 2.791 322 E HA -0.224 4.117 4.350 -0.015 0.000 0.271 322 E C -0.310 176.255 176.600 -0.058 0.000 1.044 322 E CA 0.448 56.837 56.400 -0.019 0.000 0.814 322 E CB -2.012 27.598 29.700 -0.150 0.000 1.400 322 E HN 0.723 nan 8.360 nan 0.000 0.423 323 Q N 0.084 119.927 119.800 0.071 0.000 3.247 323 Q HA 0.244 4.575 4.340 -0.015 0.000 0.326 323 Q C -0.450 175.642 176.000 0.154 0.000 1.402 323 Q CA 0.046 55.878 55.803 0.048 0.000 0.994 323 Q CB -0.203 28.561 28.738 0.045 0.000 1.647 323 Q HN 0.405 nan 8.270 nan 0.000 0.523 324 Y N -4.108 116.176 120.300 -0.026 0.000 2.624 324 Y HA 0.560 5.097 4.550 -0.020 0.000 0.334 324 Y C -1.116 174.778 175.900 -0.010 0.000 1.155 324 Y CA -1.364 56.740 58.100 0.007 0.000 1.046 324 Y CB 0.909 39.399 38.460 0.050 0.000 1.316 324 Y HN -0.173 nan 8.280 nan 0.000 0.457 325 S N 1.710 117.423 115.700 0.022 0.000 2.433 325 S HA 0.653 5.114 4.470 -0.015 0.000 0.310 325 S C 0.298 174.995 174.600 0.161 0.000 1.097 325 S CA -0.288 57.880 58.200 -0.052 0.000 1.103 325 S CB 0.996 64.240 63.200 0.073 0.000 0.992 325 S HN 1.126 nan 8.310 nan 0.000 0.469 326 G N 1.559 110.420 108.800 0.102 0.000 2.553 326 G HA2 0.496 4.447 3.960 -0.015 0.000 0.278 326 G HA3 0.496 4.447 3.960 -0.015 0.000 0.278 326 G C -0.505 174.549 174.900 0.257 0.000 1.349 326 G CA -0.551 44.704 45.100 0.258 0.000 1.037 326 G HN 0.506 nan 8.290 nan 0.000 0.508 327 F N 0.755 120.919 119.950 0.358 0.000 2.572 327 F HA 0.085 4.603 4.527 -0.015 0.000 0.370 327 F C 1.470 177.553 175.800 0.471 0.000 1.103 327 F CA -0.469 57.787 58.000 0.426 0.000 1.286 327 F CB 0.227 39.488 39.000 0.435 0.000 1.105 327 F HN 0.308 nan 8.300 nan 0.000 0.583 328 N N 1.899 121.104 118.700 0.842 0.000 2.345 328 N HA -0.082 4.649 4.740 -0.015 0.000 0.243 328 N C 0.854 176.706 175.510 0.570 0.000 1.246 328 N CA 0.509 53.959 53.050 0.667 0.000 0.863 328 N CB 0.874 39.740 38.487 0.631 0.000 1.096 328 N HN 0.767 nan 8.380 nan 0.000 0.446 329 A N 4.365 127.436 122.820 0.418 0.000 2.070 329 A HA -0.179 4.132 4.320 -0.015 0.000 0.220 329 A C 2.072 179.889 177.584 0.388 0.000 1.159 329 A CA 1.251 53.504 52.037 0.361 0.000 0.656 329 A CB -0.340 18.790 19.000 0.217 0.000 0.800 329 A HN 0.889 nan 8.150 nan 0.000 0.453 330 R N -1.592 119.056 120.500 0.247 0.000 2.148 330 R HA -0.139 4.192 4.340 -0.015 0.000 0.227 330 R C 1.332 177.523 176.300 -0.182 0.000 1.103 330 R CA 1.694 57.701 56.100 -0.155 0.000 0.983 330 R CB -0.650 29.324 30.300 -0.542 0.000 0.874 330 R HN 0.537 nan 8.270 nan 0.000 0.451 331 Y N 1.743 122.062 120.300 0.031 0.000 2.420 331 Y HA -0.005 4.535 4.550 -0.016 0.000 0.292 331 Y C 2.565 178.521 175.900 0.094 0.000 1.119 331 Y CA 1.504 59.532 58.100 -0.120 0.000 1.229 331 Y CB 0.214 38.535 38.460 -0.232 0.000 1.026 331 Y HN 0.311 nan 8.280 nan 0.000 0.554 332 T N -5.241 109.499 114.554 0.310 0.000 2.999 332 T HA 0.086 4.427 4.350 -0.015 0.000 0.247 332 T C 0.893 175.685 174.700 0.153 0.000 1.012 332 T CA 0.584 62.830 62.100 0.242 0.000 1.048 332 T CB 0.073 69.081 68.868 0.232 0.000 1.020 332 T HN 0.006 nan 8.240 nan 0.000 0.478 333 D N -0.392 120.158 120.400 0.249 0.000 2.449 333 D HA 0.204 4.835 4.640 -0.015 0.000 0.210 333 D C -0.684 175.885 176.300 0.449 0.000 1.094 333 D CA -0.131 54.015 54.000 0.244 0.000 0.846 333 D CB 0.318 41.237 40.800 0.199 0.000 1.003 333 D HN 0.389 nan 8.370 nan 0.000 0.504 334 Y N 2.261 122.720 120.300 0.265 0.000 2.385 334 Y HA 0.308 4.848 4.550 -0.015 0.000 0.341 334 Y C -1.859 174.065 175.900 0.040 0.000 0.965 334 Y CA -2.761 55.411 58.100 0.120 0.000 1.180 334 Y CB 1.626 40.023 38.460 -0.105 0.000 1.139 334 Y HN -0.218 nan 8.280 nan 0.000 0.502 335 P HA -0.187 nan 4.420 nan 0.000 0.216 335 P C 1.242 178.261 177.300 -0.468 0.000 1.150 335 P CA 2.205 64.938 63.100 -0.611 0.000 0.837 335 P CB 0.200 31.585 31.700 -0.525 0.000 0.786 336 S N -2.329 112.963 115.700 -0.680 0.000 2.558 336 S HA 0.268 4.729 4.470 -0.015 0.000 0.217 336 S C 1.613 176.074 174.600 -0.231 0.000 0.975 336 S CA 0.364 58.339 58.200 -0.375 0.000 0.912 336 S CB -1.268 61.699 63.200 -0.389 0.000 0.776 336 S HN 0.328 nan 8.310 nan 0.000 0.526 337 G N 2.635 111.223 108.800 -0.353 0.000 2.685 337 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.329 337 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.329 337 G C -0.173 174.513 174.900 -0.356 0.000 1.271 337 G CA 0.920 45.697 45.100 -0.537 0.000 1.003 337 G HN 1.018 nan 8.290 nan 0.000 0.549 338 E N 0.112 120.093 120.200 -0.364 0.000 2.393 338 E HA 0.664 5.005 4.350 -0.015 0.000 0.273 338 E C -3.213 173.570 176.600 0.305 0.000 0.918 338 E CA -2.392 53.990 56.400 -0.031 0.000 0.773 338 E CB 2.413 32.125 29.700 0.021 0.000 1.275 338 E HN 0.367 nan 8.360 nan 0.000 0.451 339 P HA 0.052 nan 4.420 nan 0.000 0.271 339 P C -0.766 176.822 177.300 0.480 0.000 1.218 339 P CA -0.396 62.946 63.100 0.403 0.000 0.780 339 P CB 0.665 32.564 31.700 0.332 0.000 0.901 340 V N 4.109 124.248 119.914 0.376 0.000 2.348 340 V HA 0.165 4.276 4.120 -0.015 0.000 0.270 340 V C 0.319 176.464 176.094 0.085 0.000 1.037 340 V CA -0.449 62.004 62.300 0.255 0.000 0.872 340 V CB 1.280 33.287 31.823 0.307 0.000 1.002 340 V HN 0.238 nan 8.190 nan 0.000 0.464 341 V N 6.908 126.784 119.914 -0.062 0.000 2.481 341 V HA 0.474 4.585 4.120 -0.015 0.000 0.286 341 V C 0.923 176.864 176.094 -0.255 0.000 1.042 341 V CA -0.610 61.597 62.300 -0.156 0.000 0.928 341 V CB 1.703 33.371 31.823 -0.259 0.000 0.986 341 V HN 0.805 nan 8.190 nan 0.000 0.462 342 R N 2.949 123.455 120.500 0.009 0.000 2.121 342 R HA 0.411 4.742 4.340 -0.015 0.000 0.206 342 R C -0.254 176.332 176.300 0.476 0.000 1.094 342 R CA 0.605 56.848 56.100 0.237 0.000 1.055 342 R CB 0.132 30.576 30.300 0.240 0.000 0.964 342 R HN 0.502 nan 8.270 nan 0.000 0.473 343 L N 0.466 121.897 121.223 0.347 0.000 2.376 343 L HA 0.646 4.977 4.340 -0.015 0.000 0.275 343 L C -0.072 176.964 176.870 0.277 0.000 0.987 343 L CA -0.808 54.257 54.840 0.375 0.000 0.828 343 L CB 2.324 44.581 42.059 0.329 0.000 1.249 343 L HN 0.102 nan 8.230 nan 0.000 0.409 344 G N -0.200 108.790 108.800 0.317 0.000 2.680 344 G HA2 0.301 4.252 3.960 -0.015 0.000 0.290 344 G HA3 0.301 4.252 3.960 -0.015 0.000 0.290 344 G C -0.612 174.433 174.900 0.242 0.000 1.355 344 G CA -0.287 44.960 45.100 0.245 0.000 0.903 344 G HN 0.446 nan 8.290 nan 0.000 0.474 345 Y N 1.117 121.474 120.300 0.095 0.000 2.163 345 Y HA 0.010 4.551 4.550 -0.015 0.000 0.288 345 Y C 2.827 178.762 175.900 0.059 0.000 1.136 345 Y CA 2.693 60.837 58.100 0.073 0.000 1.147 345 Y CB -0.339 38.160 38.460 0.066 0.000 0.987 345 Y HN 0.501 nan 8.280 nan 0.000 0.509 346 A N 0.321 123.171 122.820 0.049 0.000 1.883 346 A HA -0.288 4.023 4.320 -0.015 0.000 0.217 346 A C 2.288 179.850 177.584 -0.036 0.000 1.186 346 A CA 2.072 54.060 52.037 -0.081 0.000 0.624 346 A CB -1.098 17.973 19.000 0.118 0.000 0.822 346 A HN 0.664 nan 8.150 nan 0.000 0.444 347 E N -0.489 119.814 120.200 0.172 0.000 2.058 347 E HA -0.334 4.007 4.350 -0.015 0.000 0.194 347 E C 2.209 178.886 176.600 0.129 0.000 0.997 347 E CA 1.637 58.170 56.400 0.221 0.000 0.801 347 E CB -0.285 29.482 29.700 0.111 0.000 0.746 347 E HN 0.752 nan 8.360 nan 0.000 0.450 348 Q N 0.135 119.974 119.800 0.064 0.000 2.112 348 Q HA -0.194 4.137 4.340 -0.015 0.000 0.206 348 Q C 1.880 177.838 176.000 -0.069 0.000 0.987 348 Q CA 1.859 57.674 55.803 0.020 0.000 0.858 348 Q CB -0.032 28.729 28.738 0.037 0.000 0.905 348 Q HN 0.328 nan 8.270 nan 0.000 0.420 349 N N -0.750 117.839 118.700 -0.186 0.000 2.409 349 N HA -0.076 4.655 4.740 -0.015 0.000 0.179 349 N C 1.273 176.690 175.510 -0.155 0.000 1.032 349 N CA 0.689 53.601 53.050 -0.231 0.000 0.898 349 N CB -0.016 38.261 38.487 -0.350 0.000 0.971 349 N HN 0.231 nan 8.380 nan 0.000 0.441 350 F N 1.627 121.574 119.950 -0.005 0.000 2.206 350 F HA 0.067 4.585 4.527 -0.015 0.000 0.298 350 F C 2.269 178.053 175.800 -0.027 0.000 1.090 350 F CA 0.405 58.423 58.000 0.030 0.000 1.323 350 F CB -0.462 38.562 39.000 0.041 0.000 1.028 350 F HN -0.058 nan 8.300 nan 0.000 0.492 351 I N -0.511 120.142 120.570 0.137 0.000 2.202 351 I HA -0.301 3.860 4.170 -0.015 0.000 0.242 351 I C 2.288 178.390 176.117 -0.025 0.000 1.091 351 I CA 1.216 62.546 61.300 0.050 0.000 1.368 351 I CB -0.597 37.465 38.000 0.102 0.000 1.058 351 I HN 0.084 nan 8.210 nan 0.000 0.410 352 L N 0.613 121.769 121.223 -0.113 0.000 2.042 352 L HA -0.224 4.107 4.340 -0.015 0.000 0.210 352 L C 2.900 179.559 176.870 -0.350 0.000 1.076 352 L CA 1.386 55.995 54.840 -0.386 0.000 0.749 352 L CB -0.786 40.676 42.059 -0.995 0.000 0.893 352 L HN 0.255 nan 8.230 nan 0.000 0.432 353 A N -0.167 122.582 122.820 -0.119 0.000 1.883 353 A HA -0.293 4.018 4.320 -0.015 0.000 0.217 353 A C 2.286 179.841 177.584 -0.049 0.000 1.186 353 A CA 2.109 54.191 52.037 0.075 0.000 0.624 353 A CB -0.608 18.516 19.000 0.207 0.000 0.822 353 A HN 0.489 nan 8.150 nan 0.000 0.444 354 E N -0.309 119.824 120.200 -0.112 0.000 2.051 354 E HA -0.124 4.217 4.350 -0.015 0.000 0.192 354 E C 2.207 178.544 176.600 -0.439 0.000 0.991 354 E CA 1.023 57.280 56.400 -0.238 0.000 0.799 354 E CB -0.288 29.267 29.700 -0.242 0.000 0.748 354 E HN 0.525 nan 8.360 nan 0.000 0.449 355 A N 1.348 123.838 122.820 -0.550 0.000 1.917 355 A HA -0.235 4.076 4.320 -0.015 0.000 0.219 355 A C 2.404 179.750 177.584 -0.397 0.000 1.182 355 A CA 2.258 53.833 52.037 -0.770 0.000 0.633 355 A CB -0.936 17.626 19.000 -0.731 0.000 0.819 355 A HN 0.444 nan 8.150 nan 0.000 0.448 356 A N -0.708 122.014 122.820 -0.163 0.000 1.858 356 A HA -0.011 4.300 4.320 -0.015 0.000 0.216 356 A C 2.238 179.782 177.584 -0.066 0.000 1.190 356 A CA 1.843 53.876 52.037 -0.007 0.000 0.617 356 A CB -1.080 18.015 19.000 0.159 0.000 0.827 356 A HN 0.471 nan 8.150 nan 0.000 0.443 357 V N 0.134 119.979 119.914 -0.115 0.000 2.332 357 V HA -0.281 3.831 4.120 -0.015 0.000 0.248 357 V C 2.517 178.526 176.094 -0.141 0.000 1.055 357 V CA 2.292 64.519 62.300 -0.122 0.000 1.038 357 V CB -0.847 30.889 31.823 -0.146 0.000 0.651 357 V HN 0.517 nan 8.190 nan 0.000 0.450 358 R N -0.250 120.096 120.500 -0.256 0.000 2.316 358 R HA 0.111 4.442 4.340 -0.015 0.000 0.202 358 R C 1.788 178.062 176.300 -0.043 0.000 1.029 358 R CA 0.715 56.664 56.100 -0.253 0.000 1.018 358 R CB -0.146 29.756 30.300 -0.664 0.000 0.888 358 R HN 0.646 nan 8.270 nan 0.000 0.471 359 G N -0.329 108.461 108.800 -0.017 0.000 2.179 359 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.260 359 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.260 359 G C 0.369 175.404 174.900 0.225 0.000 0.977 359 G CA 0.205 45.364 45.100 0.099 0.000 0.641 359 G HN 0.298 nan 8.290 nan 0.000 0.533 360 W N 0.657 121.897 121.300 -0.101 0.000 2.388 360 W HA 0.347 4.998 4.660 -0.015 0.000 0.294 360 W C 1.911 178.425 176.519 -0.009 0.000 1.212 360 W CA 1.020 58.300 57.345 -0.108 0.000 1.271 360 W CB -0.452 28.824 29.460 -0.308 0.000 1.126 360 W HN 0.636 nan 8.180 nan 0.000 0.535 361 I N -2.876 117.835 120.570 0.236 0.000 3.002 361 I HA 0.484 4.645 4.170 -0.015 0.000 0.310 361 I C 1.160 177.376 176.117 0.164 0.000 1.087 361 I CA -0.516 60.915 61.300 0.217 0.000 1.017 361 I CB 1.965 40.132 38.000 0.278 0.000 1.226 361 I HN -0.202 nan 8.210 nan 0.000 0.443 362 S N 1.258 117.052 115.700 0.156 0.000 2.503 362 S HA 0.264 4.726 4.470 -0.015 0.000 0.215 362 S C 1.100 175.767 174.600 0.112 0.000 1.003 362 S CA 0.101 58.369 58.200 0.113 0.000 0.910 362 S CB -0.390 62.862 63.200 0.088 0.000 0.790 362 S HN 1.019 nan 8.310 nan 0.000 0.514 363 G N 1.424 110.327 108.800 0.172 0.000 2.750 363 G HA2 0.244 4.195 3.960 -0.015 0.000 0.250 363 G HA3 0.244 4.195 3.960 -0.015 0.000 0.250 363 G C -0.686 174.245 174.900 0.052 0.000 1.230 363 G CA -0.241 44.925 45.100 0.111 0.000 0.883 363 G HN 0.384 nan 8.290 nan 0.000 0.573 364 D N -0.339 119.999 120.400 -0.103 0.000 2.343 364 D HA 0.428 5.059 4.640 -0.015 0.000 0.255 364 D C 1.229 177.502 176.300 -0.044 0.000 1.187 364 D CA 0.399 54.353 54.000 -0.077 0.000 0.875 364 D CB 1.191 41.931 40.800 -0.101 0.000 1.136 364 D HN 0.339 nan 8.370 nan 0.000 0.469 365 A N 3.026 125.879 122.820 0.056 0.000 1.902 365 A HA -0.155 4.156 4.320 -0.015 0.000 0.217 365 A C 2.226 179.870 177.584 0.102 0.000 1.181 365 A CA 1.484 53.591 52.037 0.116 0.000 0.623 365 A CB -0.539 18.474 19.000 0.022 0.000 0.818 365 A HN 0.579 nan 8.150 nan 0.000 0.443 366 S N -0.322 115.404 115.700 0.044 0.000 2.368 366 S HA -0.048 4.413 4.470 -0.015 0.000 0.225 366 S C 2.290 176.960 174.600 0.116 0.000 1.030 366 S CA 1.175 59.439 58.200 0.106 0.000 0.999 366 S CB -0.434 62.803 63.200 0.061 0.000 0.844 366 S HN 0.797 nan 8.310 nan 0.000 0.459 367 A N 0.437 123.253 122.820 -0.007 0.000 1.902 367 A HA -0.092 4.219 4.320 -0.015 0.000 0.217 367 A C 1.888 179.445 177.584 -0.045 0.000 1.181 367 A CA 1.401 53.393 52.037 -0.075 0.000 0.623 367 A CB -0.866 18.020 19.000 -0.190 0.000 0.818 367 A HN 0.514 nan 8.150 nan 0.000 0.443 368 Y N -1.822 118.497 120.300 0.031 0.000 2.145 368 Y HA -0.206 4.335 4.550 -0.015 0.000 0.286 368 Y C 2.343 178.230 175.900 -0.022 0.000 1.145 368 Y CA 1.184 59.279 58.100 -0.008 0.000 1.148 368 Y CB -1.204 37.262 38.460 0.009 0.000 0.981 368 Y HN 0.500 nan 8.280 nan 0.000 0.507 369 Y N 1.182 121.525 120.300 0.072 0.000 2.114 369 Y HA -0.284 4.257 4.550 -0.015 0.000 0.282 369 Y C 2.092 177.971 175.900 -0.035 0.000 1.165 369 Y CA 1.895 60.009 58.100 0.024 0.000 1.148 369 Y CB -0.400 38.111 38.460 0.084 0.000 0.972 369 Y HN 0.033 nan 8.280 nan 0.000 0.504 370 K N -0.122 120.277 120.400 -0.001 0.000 2.103 370 K HA -0.110 4.201 4.320 -0.015 0.000 0.204 370 K C 2.162 178.704 176.600 -0.097 0.000 1.052 370 K CA 1.180 57.403 56.287 -0.108 0.000 0.945 370 K CB -0.107 32.377 32.500 -0.026 0.000 0.722 370 K HN 0.226 nan 8.250 nan 0.000 0.443 371 K N 0.713 121.068 120.400 -0.075 0.000 2.063 371 K HA -0.145 4.166 4.320 -0.015 0.000 0.208 371 K C 2.222 178.695 176.600 -0.212 0.000 1.048 371 K CA 1.390 57.621 56.287 -0.094 0.000 0.928 371 K CB -0.155 32.297 32.500 -0.080 0.000 0.713 371 K HN 0.133 nan 8.250 nan 0.000 0.442 372 A N 1.271 123.862 122.820 -0.381 0.000 1.902 372 A HA -0.136 4.175 4.320 -0.015 0.000 0.217 372 A C 2.084 179.401 177.584 -0.445 0.000 1.181 372 A CA 1.267 52.886 52.037 -0.696 0.000 0.623 372 A CB -0.465 17.540 19.000 -1.658 0.000 0.818 372 A HN 0.181 nan 8.150 nan 0.000 0.443 373 I N -1.123 119.281 120.570 -0.276 0.000 2.286 373 I HA -0.203 3.958 4.170 -0.015 0.000 0.245 373 I C 2.677 178.857 176.117 0.106 0.000 1.104 373 I CA 1.466 62.796 61.300 0.051 0.000 1.397 373 I CB -0.311 37.720 38.000 0.051 0.000 1.072 373 I HN 0.395 nan 8.210 nan 0.000 0.417 374 R N 1.576 122.100 120.500 0.040 0.000 2.080 374 R HA -0.224 4.107 4.340 -0.015 0.000 0.236 374 R C 2.363 178.720 176.300 0.095 0.000 1.137 374 R CA 1.959 58.099 56.100 0.067 0.000 0.943 374 R CB -0.364 29.965 30.300 0.049 0.000 0.846 374 R HN 0.334 nan 8.270 nan 0.000 0.431 375 A N 1.297 124.176 122.820 0.098 0.000 1.940 375 A HA -0.182 4.129 4.320 -0.015 0.000 0.219 375 A C 1.363 179.093 177.584 0.244 0.000 1.176 375 A CA 1.205 53.357 52.037 0.192 0.000 0.631 375 A CB -0.896 18.219 19.000 0.190 0.000 0.814 375 A HN 0.639 nan 8.150 nan 0.000 0.446 379 F N 2.511 122.440 119.950 -0.036 0.000 2.095 379 F HA -0.131 4.387 4.527 -0.015 0.000 0.298 379 F C 1.986 177.743 175.800 -0.072 0.000 1.104 379 F CA 1.922 59.917 58.000 -0.009 0.000 1.232 379 F CB -0.013 39.042 39.000 0.092 0.000 0.987 379 F HN -0.060 nan 8.300 nan 0.000 0.475 380 I N 0.237 120.753 120.570 -0.090 0.000 2.179 380 I HA -0.295 3.866 4.170 -0.015 0.000 0.242 380 I C 2.698 178.642 176.117 -0.288 0.000 1.088 380 I CA 1.267 62.430 61.300 -0.229 0.000 1.357 380 I CB -0.923 36.878 38.000 -0.332 0.000 1.051 380 I HN 0.254 nan 8.210 nan 0.000 0.409 381 A N -0.105 122.556 122.820 -0.264 0.000 1.933 381 A HA -0.171 4.140 4.320 -0.015 0.000 0.218 381 A C 2.419 179.924 177.584 -0.132 0.000 1.175 381 A CA 2.036 53.965 52.037 -0.180 0.000 0.628 381 A CB -0.648 18.268 19.000 -0.139 0.000 0.814 381 A HN 0.392 nan 8.150 nan 0.000 0.444 382 S N 0.239 115.846 115.700 -0.154 0.000 2.481 382 S HA -0.030 4.431 4.470 -0.015 0.000 0.231 382 S C 1.171 175.666 174.600 -0.175 0.000 0.996 382 S CA 0.804 58.922 58.200 -0.138 0.000 0.942 382 S CB -0.170 62.956 63.200 -0.123 0.000 0.768 382 S HN 0.654 nan 8.310 nan 0.000 0.520 383 N N 0.910 119.456 118.700 -0.256 0.000 2.200 383 N HA 0.122 4.853 4.740 -0.015 0.000 0.224 383 N C -0.840 174.570 175.510 -0.168 0.000 1.179 383 N CA 0.233 53.136 53.050 -0.244 0.000 0.877 383 N CB 1.273 39.481 38.487 -0.466 0.000 1.072 383 N HN 0.178 nan 8.380 nan 0.000 0.519 384 T N 1.885 116.335 114.554 -0.174 0.000 2.879 384 T HA 0.377 4.718 4.350 -0.015 0.000 0.290 384 T C -2.652 171.934 174.700 -0.189 0.000 0.993 384 T CA -1.179 60.764 62.100 -0.260 0.000 0.975 384 T CB 2.676 71.489 68.868 -0.091 0.000 0.981 384 T HN -0.112 nan 8.240 nan 0.000 0.439 385 P HA 0.107 nan 4.420 nan 0.000 0.267 385 P C -0.337 176.990 177.300 0.045 0.000 1.201 385 P CA -0.279 62.754 63.100 -0.113 0.000 0.775 385 P CB 0.442 32.065 31.700 -0.129 0.000 0.854 386 D N 2.368 122.814 120.400 0.076 0.000 2.517 386 D HA 0.102 4.733 4.640 -0.015 0.000 0.220 386 D C -0.523 175.837 176.300 0.100 0.000 1.158 386 D CA 0.118 54.219 54.000 0.168 0.000 0.992 386 D CB -0.397 40.470 40.800 0.113 0.000 1.058 386 D HN 0.256 nan 8.370 nan 0.000 0.516 387 E N 0.963 121.098 120.200 -0.108 0.000 2.383 387 E HA 0.074 4.415 4.350 -0.015 0.000 0.275 387 E C 0.510 176.536 176.600 -0.956 0.000 0.918 387 E CA -0.735 55.449 56.400 -0.360 0.000 0.764 387 E CB 1.833 31.365 29.700 -0.280 0.000 1.252 387 E HN 0.068 nan 8.360 nan 0.000 0.449 388 E N 1.568 121.330 120.200 -0.730 0.000 2.110 388 E HA -0.139 4.202 4.350 -0.015 0.000 0.193 388 E C 1.673 177.826 176.600 -0.745 0.000 0.988 388 E CA 1.128 57.102 56.400 -0.710 0.000 0.804 388 E CB 0.192 29.716 29.700 -0.294 0.000 0.745 388 E HN 0.397 nan 8.360 nan 0.000 0.458 389 V N 0.450 119.937 119.914 -0.712 0.000 2.453 389 V HA -0.262 3.849 4.120 -0.015 0.000 0.252 389 V C 1.675 177.207 176.094 -0.937 0.000 1.068 389 V CA 1.956 63.801 62.300 -0.757 0.000 1.070 389 V CB -0.425 30.923 31.823 -0.792 0.000 0.664 389 V HN 0.303 nan 8.190 nan 0.000 0.461 390 Y N 0.076 119.971 120.300 -0.676 0.000 2.441 390 Y HA 0.114 4.656 4.550 -0.014 0.000 0.288 390 Y C 2.368 177.760 175.900 -0.846 0.000 1.118 390 Y CA 1.117 58.839 58.100 -0.630 0.000 1.215 390 Y CB -0.665 37.516 38.460 -0.466 0.000 1.118 390 Y HN 0.730 nan 8.280 nan 0.000 0.547 391 H N -3.548 115.133 119.070 -0.648 0.000 2.622 391 H HA 0.227 4.774 4.556 -0.015 0.000 0.269 391 H C -0.088 175.039 175.328 -0.334 0.000 0.977 391 H CA -0.135 55.474 56.048 -0.731 0.000 1.179 391 H CB -1.213 28.221 29.762 -0.546 0.000 1.458 391 H HN 0.302 nan 8.280 nan 0.000 0.531 392 H N 0.326 119.341 119.070 -0.091 0.000 2.690 392 H HA -0.152 4.395 4.556 -0.014 0.000 0.309 392 H C 1.590 176.891 175.328 -0.046 0.000 1.138 392 H CA 1.020 57.068 56.048 0.000 0.000 1.142 392 H CB -1.388 28.488 29.762 0.191 0.000 1.410 392 H HN 0.861 nan 8.280 nan 0.000 0.409 393 G N -0.527 108.364 108.800 0.152 0.000 2.176 393 G HA2 -0.320 3.631 3.960 -0.015 0.000 0.253 393 G HA3 -0.320 3.631 3.960 -0.015 0.000 0.253 393 G C -0.002 174.544 174.900 -0.591 0.000 0.979 393 G CA 0.308 45.305 45.100 -0.171 0.000 0.641 393 G HN 0.700 nan 8.290 nan 0.000 0.530 394 H N 1.020 119.867 119.070 -0.373 0.000 2.317 394 H HA 0.246 4.792 4.556 -0.016 0.000 0.231 394 H C -2.426 172.774 175.328 -0.212 0.000 1.442 394 H CA -0.991 54.822 56.048 -0.392 0.000 1.336 394 H CB 1.194 30.563 29.762 -0.656 0.000 1.533 394 H HN 0.347 nan 8.280 nan 0.000 0.522 395 P HA 0.033 nan 4.420 nan 0.000 0.268 395 P C 0.504 177.819 177.300 0.025 0.000 1.205 395 P CA -0.083 62.885 63.100 -0.219 0.000 0.771 395 P CB 1.473 32.854 31.700 -0.531 0.000 0.858 396 I N 2.937 123.574 120.570 0.113 0.000 2.406 396 I HA 0.068 4.229 4.170 -0.015 0.000 0.293 396 I C 1.325 177.415 176.117 -0.045 0.000 1.101 396 I CA 0.472 61.743 61.300 -0.048 0.000 1.334 396 I CB -0.107 37.740 38.000 -0.255 0.000 1.421 396 I HN 0.410 nan 8.210 nan 0.000 0.513 397 T N 0.486 115.021 114.554 -0.032 0.000 2.940 397 T HA 0.302 4.643 4.350 -0.015 0.000 0.288 397 T C 0.780 175.475 174.700 -0.010 0.000 1.045 397 T CA -0.748 61.337 62.100 -0.025 0.000 1.018 397 T CB 2.130 70.982 68.868 -0.027 0.000 1.151 397 T HN 0.468 nan 8.240 nan 0.000 0.529 398 E N 0.646 120.844 120.200 -0.004 0.000 2.085 398 E HA -0.184 4.157 4.350 -0.015 0.000 0.194 398 E C 1.671 178.283 176.600 0.020 0.000 0.994 398 E CA 1.813 58.218 56.400 0.008 0.000 0.801 398 E CB -0.487 29.217 29.700 0.006 0.000 0.743 398 E HN 0.728 nan 8.360 nan 0.000 0.453 399 E N 0.248 120.458 120.200 0.017 0.000 2.085 399 E HA -0.120 4.221 4.350 -0.015 0.000 0.194 399 E C 1.960 178.589 176.600 0.048 0.000 0.994 399 E CA 1.559 57.975 56.400 0.027 0.000 0.801 399 E CB -0.704 29.006 29.700 0.018 0.000 0.743 399 E HN 0.412 nan 8.360 nan 0.000 0.453 400 A N 0.366 123.213 122.820 0.046 0.000 1.969 400 A HA -0.089 4.222 4.320 -0.015 0.000 0.218 400 A C 2.247 179.895 177.584 0.107 0.000 1.169 400 A CA 0.949 53.031 52.037 0.075 0.000 0.635 400 A CB -0.530 18.500 19.000 0.051 0.000 0.810 400 A HN 0.186 nan 8.150 nan 0.000 0.445 401 I N -0.281 120.334 120.570 0.077 0.000 2.133 401 I HA -0.266 3.895 4.170 -0.015 0.000 0.238 401 I C 3.014 179.207 176.117 0.127 0.000 1.074 401 I CA 1.137 62.499 61.300 0.103 0.000 1.342 401 I CB -0.433 37.601 38.000 0.056 0.000 1.053 401 I HN 0.344 nan 8.210 nan 0.000 0.404 402 A N 0.747 123.616 122.820 0.081 0.000 1.940 402 A HA -0.195 4.116 4.320 -0.015 0.000 0.219 402 A C 2.511 180.136 177.584 0.068 0.000 1.176 402 A CA 2.009 54.083 52.037 0.061 0.000 0.631 402 A CB -0.844 18.180 19.000 0.041 0.000 0.814 402 A HN 0.467 nan 8.150 nan 0.000 0.446 403 A N -1.130 121.745 122.820 0.092 0.000 1.858 403 A HA -0.022 4.289 4.320 -0.015 0.000 0.216 403 A C 2.057 179.715 177.584 0.124 0.000 1.190 403 A CA 1.632 53.727 52.037 0.097 0.000 0.617 403 A CB -0.792 18.275 19.000 0.112 0.000 0.827 403 A HN 0.648 nan 8.150 nan 0.000 0.443 404 F N 0.780 120.753 119.950 0.037 0.000 2.095 404 F HA -0.152 4.367 4.527 -0.014 0.000 0.298 404 F C 1.923 177.740 175.800 0.028 0.000 1.104 404 F CA 1.618 59.643 58.000 0.041 0.000 1.232 404 F CB -0.435 38.593 39.000 0.046 0.000 0.987 404 F HN 0.135 nan 8.300 nan 0.000 0.475 405 L N -0.154 121.055 121.223 -0.024 0.000 2.189 405 L HA -0.220 4.111 4.340 -0.015 0.000 0.214 405 L C 1.568 178.352 176.870 -0.143 0.000 1.097 405 L CA 1.341 56.114 54.840 -0.113 0.000 0.764 405 L CB -0.588 41.465 42.059 -0.009 0.000 0.900 405 L HN 0.125 nan 8.230 nan 0.000 0.436 406 E N -0.782 119.357 120.200 -0.103 0.000 2.465 406 E HA 0.102 4.443 4.350 -0.015 0.000 0.195 406 E C 0.228 176.772 176.600 -0.094 0.000 1.028 406 E CA 0.007 56.363 56.400 -0.073 0.000 0.899 406 E CB 0.110 29.794 29.700 -0.027 0.000 1.032 406 E HN 0.253 nan 8.360 nan 0.000 0.468 407 T N 2.987 117.432 114.554 -0.182 0.000 2.831 407 T HA 0.010 4.351 4.350 -0.015 0.000 0.291 407 T C -1.626 173.007 174.700 -0.111 0.000 0.981 407 T CA -0.855 61.148 62.100 -0.161 0.000 1.174 407 T CB 0.848 69.541 68.868 -0.293 0.000 0.929 407 T HN -0.024 nan 8.240 nan 0.000 0.532 408 P HA -0.124 nan 4.420 nan 0.000 0.215 408 P C 1.566 178.844 177.300 -0.037 0.000 1.153 408 P CA 1.013 64.089 63.100 -0.040 0.000 0.853 408 P CB -0.001 31.682 31.700 -0.028 0.000 0.788 409 A N 0.194 122.991 122.820 -0.038 0.000 1.940 409 A HA -0.188 4.123 4.320 -0.015 0.000 0.219 409 A C 2.034 179.611 177.584 -0.011 0.000 1.176 409 A CA 1.889 53.912 52.037 -0.023 0.000 0.631 409 A CB -1.653 17.341 19.000 -0.011 0.000 0.814 409 A HN 0.403 nan 8.150 nan 0.000 0.446 410 I N -3.428 117.127 120.570 -0.025 0.000 3.684 410 I HA 0.083 4.244 4.170 -0.015 0.000 0.304 410 I C -0.144 176.052 176.117 0.132 0.000 1.278 410 I CA -0.287 61.044 61.300 0.051 0.000 1.272 410 I CB -0.134 37.855 38.000 -0.019 0.000 1.029 410 I HN 0.057 nan 8.210 nan 0.000 0.458 411 Q N 2.532 122.362 119.800 0.051 0.000 2.364 411 Q HA 0.352 4.683 4.340 -0.015 0.000 0.267 411 Q C -0.204 175.789 176.000 -0.013 0.000 0.999 411 Q CA 0.076 55.914 55.803 0.058 0.000 0.886 411 Q CB 1.729 30.474 28.738 0.011 0.000 1.243 411 Q HN 0.442 nan 8.270 nan 0.000 0.415 412 L N 1.332 122.513 121.223 -0.070 0.000 2.439 412 L HA 0.046 4.377 4.340 -0.015 0.000 0.269 412 L C 1.285 178.100 176.870 -0.092 0.000 1.179 412 L CA 0.125 54.867 54.840 -0.164 0.000 0.828 412 L CB 0.499 42.412 42.059 -0.243 0.000 1.106 412 L HN 0.783 nan 8.230 nan 0.000 0.467 413 S N -0.731 114.912 115.700 -0.095 0.000 2.540 413 S HA 0.219 4.680 4.470 -0.015 0.000 0.222 413 S C 1.176 175.741 174.600 -0.059 0.000 1.008 413 S CA 0.196 58.356 58.200 -0.066 0.000 0.939 413 S CB 0.920 64.082 63.200 -0.063 0.000 0.865 413 S HN 1.060 nan 8.310 nan 0.000 0.499 414 G N 0.798 109.557 108.800 -0.070 0.000 2.199 414 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.254 414 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.254 414 G C -0.281 174.586 174.900 -0.055 0.000 0.982 414 G CA 0.129 45.196 45.100 -0.056 0.000 0.632 414 G HN 0.581 nan 8.290 nan 0.000 0.529 415 E N 0.340 120.503 120.200 -0.062 0.000 2.229 415 E HA 0.547 4.888 4.350 -0.015 0.000 0.283 415 E C 1.138 177.697 176.600 -0.069 0.000 1.030 415 E CA -0.272 56.094 56.400 -0.056 0.000 0.836 415 E CB 1.573 31.241 29.700 -0.053 0.000 1.068 415 E HN 0.291 nan 8.360 nan 0.000 0.401 416 K N 2.567 122.933 120.400 -0.056 0.000 1.978 416 K HA -0.213 4.098 4.320 -0.015 0.000 0.214 416 K C 1.326 177.887 176.600 -0.066 0.000 1.049 416 K CA 1.346 57.597 56.287 -0.060 0.000 0.939 416 K CB 0.178 32.653 32.500 -0.041 0.000 0.721 416 K HN 0.412 nan 8.250 nan 0.000 0.441 417 E N 0.632 120.810 120.200 -0.036 0.000 2.077 417 E HA -0.221 4.120 4.350 -0.015 0.000 0.193 417 E C 1.895 178.419 176.600 -0.126 0.000 0.989 417 E CA 1.097 57.493 56.400 -0.008 0.000 0.800 417 E CB -0.133 29.605 29.700 0.062 0.000 0.746 417 E HN 0.446 nan 8.360 nan 0.000 0.452 418 E N 0.553 120.675 120.200 -0.129 0.000 2.110 418 E HA -0.193 4.148 4.350 -0.015 0.000 0.193 418 E C 1.185 177.651 176.600 -0.223 0.000 0.988 418 E CA 1.223 57.516 56.400 -0.178 0.000 0.804 418 E CB 0.158 29.787 29.700 -0.118 0.000 0.745 418 E HN 0.103 nan 8.360 nan 0.000 0.458 419 D N 0.355 120.639 120.400 -0.192 0.000 2.123 419 D HA -0.101 4.530 4.640 -0.015 0.000 0.200 419 D C 2.025 178.181 176.300 -0.240 0.000 0.976 419 D CA 0.751 54.615 54.000 -0.226 0.000 0.831 419 D CB -0.182 40.500 40.800 -0.197 0.000 0.974 419 D HN 0.283 nan 8.370 nan 0.000 0.469 420 I N 0.967 121.416 120.570 -0.201 0.000 2.163 420 I HA -0.254 3.908 4.170 -0.015 0.000 0.243 420 I C 2.444 178.397 176.117 -0.273 0.000 1.085 420 I CA 1.164 62.368 61.300 -0.160 0.000 1.347 420 I CB -0.206 37.776 38.000 -0.030 0.000 1.044 420 I HN 0.023 nan 8.210 nan 0.000 0.408 421 E N 1.411 121.247 120.200 -0.607 0.000 2.085 421 E HA -0.272 4.069 4.350 -0.015 0.000 0.194 421 E C 2.157 178.533 176.600 -0.372 0.000 0.994 421 E CA 1.486 57.348 56.400 -0.896 0.000 0.801 421 E CB 0.097 29.122 29.700 -1.126 0.000 0.743 421 E HN 0.408 nan 8.360 nan 0.000 0.453 422 K N 0.088 120.331 120.400 -0.261 0.000 2.057 422 K HA -0.108 4.203 4.320 -0.015 0.000 0.206 422 K C 2.237 178.851 176.600 0.023 0.000 1.050 422 K CA 1.370 57.593 56.287 -0.106 0.000 0.935 422 K CB -0.115 32.305 32.500 -0.133 0.000 0.715 422 K HN 0.225 nan 8.250 nan 0.000 0.439 423 I N 1.147 121.683 120.570 -0.057 0.000 2.179 423 I HA -0.287 3.874 4.170 -0.015 0.000 0.242 423 I C 2.185 178.306 176.117 0.007 0.000 1.088 423 I CA 0.942 62.306 61.300 0.106 0.000 1.357 423 I CB -0.253 37.767 38.000 0.034 0.000 1.051 423 I HN 0.146 nan 8.210 nan 0.000 0.409 424 L N 0.319 121.520 121.223 -0.037 0.000 2.083 424 L HA -0.186 4.146 4.340 -0.015 0.000 0.209 424 L C 2.569 179.428 176.870 -0.018 0.000 1.083 424 L CA 2.021 56.850 54.840 -0.018 0.000 0.752 424 L CB -1.472 40.638 42.059 0.085 0.000 0.899 424 L HN 0.327 nan 8.230 nan 0.000 0.433 425 T N -1.265 113.272 114.554 -0.029 0.000 2.812 425 T HA -0.134 4.207 4.350 -0.015 0.000 0.264 425 T C 1.923 176.651 174.700 0.048 0.000 1.042 425 T CA 0.735 62.826 62.100 -0.016 0.000 1.140 425 T CB 0.046 68.888 68.868 -0.044 0.000 0.870 425 T HN 0.244 nan 8.240 nan 0.000 0.445 426 Q N 0.955 120.781 119.800 0.043 0.000 2.084 426 Q HA -0.026 4.305 4.340 -0.015 0.000 0.202 426 Q C 2.424 178.225 176.000 -0.330 0.000 0.978 426 Q CA 1.274 57.103 55.803 0.043 0.000 0.844 426 Q CB -0.361 28.549 28.738 0.287 0.000 0.898 426 Q HN 0.449 nan 8.270 nan 0.000 0.426 427 R N -0.374 119.660 120.500 -0.775 0.000 2.091 427 R HA -0.203 4.128 4.340 -0.015 0.000 0.238 427 R C 2.250 178.411 176.300 -0.232 0.000 1.136 427 R CA 1.445 56.993 56.100 -0.920 0.000 0.959 427 R CB -0.363 29.516 30.300 -0.701 0.000 0.856 427 R HN 0.258 nan 8.270 nan 0.000 0.437 428 Y N 1.048 121.246 120.300 -0.170 0.000 2.097 428 Y HA -0.241 4.300 4.550 -0.015 0.000 0.282 428 Y C 1.865 177.783 175.900 0.030 0.000 1.152 428 Y CA 1.930 60.013 58.100 -0.029 0.000 1.136 428 Y CB -0.280 38.175 38.460 -0.009 0.000 0.975 428 Y HN 0.035 nan 8.280 nan 0.000 0.498 429 L N -0.171 121.195 121.223 0.238 0.000 2.046 429 L HA -0.189 4.142 4.340 -0.015 0.000 0.208 429 L C 2.700 179.731 176.870 0.268 0.000 1.077 429 L CA 1.194 56.179 54.840 0.242 0.000 0.747 429 L CB -0.930 41.286 42.059 0.262 0.000 0.896 429 L HN 0.334 nan 8.230 nan 0.000 0.432 430 A N -1.502 121.341 122.820 0.038 0.000 2.168 430 A HA -0.057 4.254 4.320 -0.015 0.000 0.215 430 A C 2.137 179.613 177.584 -0.180 0.000 1.152 430 A CA 1.260 53.069 52.037 -0.379 0.000 0.716 430 A CB -0.221 18.627 19.000 -0.254 0.000 0.794 430 A HN 0.336 nan 8.150 nan 0.000 0.465 431 S N -1.078 114.646 115.700 0.039 0.000 2.568 431 S HA 0.292 4.753 4.470 -0.015 0.000 0.232 431 S C 0.213 174.867 174.600 0.091 0.000 0.975 431 S CA -0.717 57.553 58.200 0.117 0.000 0.949 431 S CB -0.361 62.916 63.200 0.128 0.000 0.829 431 S HN 0.546 nan 8.310 nan 0.000 0.479 435 H N -1.570 117.518 119.070 0.030 0.000 2.631 435 H HA -0.111 4.436 4.556 -0.015 0.000 0.322 435 H C -2.351 173.011 175.328 0.058 0.000 1.035 435 H CA 0.431 56.536 56.048 0.096 0.000 1.070 435 H CB -1.472 28.382 29.762 0.154 0.000 1.622 435 H HN 0.183 nan 8.280 nan 0.000 0.373 436 P HA -0.093 nan 4.420 nan 0.000 0.258 436 P C 0.253 177.629 177.300 0.128 0.000 1.172 436 P CA 0.714 63.801 63.100 -0.021 0.000 0.762 436 P CB 0.034 31.750 31.700 0.027 0.000 0.764 437 Y N 0.558 120.842 120.300 -0.026 0.000 4.784 437 Y HA -0.316 4.226 4.550 -0.015 0.000 0.278 437 Y C 1.649 177.504 175.900 -0.074 0.000 0.980 437 Y CA 1.537 59.581 58.100 -0.094 0.000 1.845 437 Y CB -2.329 36.027 38.460 -0.173 0.000 1.177 437 Y HN 0.348 nan 8.280 nan 0.000 0.460 438 D N 0.179 120.768 120.400 0.316 0.000 2.144 438 D HA -0.102 4.530 4.640 -0.015 0.000 0.199 438 D C 2.104 178.625 176.300 0.369 0.000 0.984 438 D CA 1.646 55.943 54.000 0.495 0.000 0.834 438 D CB -0.288 40.808 40.800 0.492 0.000 0.955 438 D HN 0.334 nan 8.370 nan 0.000 0.465 439 V N 0.614 120.671 119.914 0.238 0.000 2.343 439 V HA -0.276 3.835 4.120 -0.015 0.000 0.247 439 V C 2.206 178.483 176.094 0.305 0.000 1.051 439 V CA 1.501 63.939 62.300 0.230 0.000 1.036 439 V CB -0.704 31.184 31.823 0.108 0.000 0.654 439 V HN 0.218 nan 8.190 nan 0.000 0.451 440 Y N 0.213 120.596 120.300 0.139 0.000 2.165 440 Y HA -0.291 4.250 4.550 -0.015 0.000 0.286 440 Y C 2.362 178.444 175.900 0.303 0.000 1.155 440 Y CA 1.678 59.890 58.100 0.187 0.000 1.164 440 Y CB -0.506 38.020 38.460 0.110 0.000 0.978 440 Y HN 0.313 nan 8.280 nan 0.000 0.513 441 Y N 0.602 121.011 120.300 0.182 0.000 2.200 441 Y HA -0.190 4.352 4.550 -0.014 0.000 0.290 441 Y C 2.420 178.418 175.900 0.163 0.000 1.137 441 Y CA 1.279 59.418 58.100 0.065 0.000 1.163 441 Y CB -0.978 37.573 38.460 0.151 0.000 0.988 441 Y HN 0.181 nan 8.280 nan 0.000 0.518 442 D N -1.177 119.478 120.400 0.425 0.000 2.178 442 D HA -0.217 4.414 4.640 -0.015 0.000 0.201 442 D C 2.002 178.399 176.300 0.163 0.000 0.980 442 D CA 1.231 55.389 54.000 0.263 0.000 0.842 442 D CB -0.551 40.376 40.800 0.211 0.000 0.948 442 D HN 0.412 nan 8.370 nan 0.000 0.472 443 Y N 2.073 122.410 120.300 0.063 0.000 2.163 443 Y HA -0.142 4.399 4.550 -0.014 0.000 0.288 443 Y C 2.300 178.147 175.900 -0.088 0.000 1.136 443 Y CA 1.495 59.596 58.100 0.001 0.000 1.147 443 Y CB -0.092 38.397 38.460 0.048 0.000 0.987 443 Y HN -0.199 nan 8.280 nan 0.000 0.509 444 R N -0.061 120.279 120.500 -0.268 0.000 2.091 444 R HA -0.216 4.115 4.340 -0.015 0.000 0.238 444 R C 2.509 178.636 176.300 -0.289 0.000 1.136 444 R CA 1.862 57.742 56.100 -0.368 0.000 0.959 444 R CB -0.429 29.713 30.300 -0.262 0.000 0.856 444 R HN 0.341 nan 8.270 nan 0.000 0.437 445 R N 0.354 120.769 120.500 -0.143 0.000 2.081 445 R HA -0.111 4.220 4.340 -0.015 0.000 0.235 445 R C 1.925 178.123 176.300 -0.170 0.000 1.131 445 R CA 2.096 58.140 56.100 -0.093 0.000 0.960 445 R CB -0.014 30.303 30.300 0.029 0.000 0.856 445 R HN 0.364 nan 8.270 nan 0.000 0.436 446 T N -5.083 109.343 114.554 -0.213 0.000 2.971 446 T HA 0.246 4.588 4.350 -0.015 0.000 0.252 446 T C 1.193 175.526 174.700 -0.613 0.000 1.022 446 T CA 0.437 62.360 62.100 -0.296 0.000 0.980 446 T CB 0.998 69.805 68.868 -0.101 0.000 1.044 446 T HN 0.386 nan 8.240 nan 0.000 0.501 447 G N 0.920 109.356 108.800 -0.607 0.000 2.155 447 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.257 447 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.257 447 G C -0.328 174.345 174.900 -0.379 0.000 0.983 447 G CA 0.431 45.114 45.100 -0.694 0.000 0.676 447 G HN 0.620 nan 8.290 nan 0.000 0.528 448 Y N 0.549 120.859 120.300 0.016 0.000 2.446 448 Y HA 0.599 5.140 4.550 -0.015 0.000 0.345 448 Y C -1.818 174.149 175.900 0.111 0.000 0.984 448 Y CA -3.004 55.130 58.100 0.057 0.000 1.058 448 Y CB 1.813 40.261 38.460 -0.020 0.000 1.220 448 Y HN -0.036 nan 8.280 nan 0.000 0.455 449 P HA 0.072 nan 4.420 nan 0.000 0.272 449 P C -0.481 176.880 177.300 0.102 0.000 1.240 449 P CA -0.208 62.900 63.100 0.012 0.000 0.791 449 P CB 1.098 32.560 31.700 -0.397 0.000 0.978 450 V N 2.546 122.524 119.914 0.108 0.000 2.529 450 V HA -0.009 4.103 4.120 -0.015 0.000 0.292 450 V C 0.883 176.964 176.094 -0.021 0.000 1.028 450 V CA 0.397 62.762 62.300 0.109 0.000 1.074 450 V CB -0.637 31.241 31.823 0.092 0.000 0.958 450 V HN 0.291 nan 8.190 nan 0.000 0.481 451 L N 7.361 128.558 121.223 -0.045 0.000 2.360 451 L HA 0.516 4.847 4.340 -0.015 0.000 0.271 451 L C -1.993 174.834 176.870 -0.071 0.000 1.057 451 L CA -1.898 52.853 54.840 -0.149 0.000 0.803 451 L CB 1.502 43.351 42.059 -0.351 0.000 1.207 451 L HN 0.443 nan 8.230 nan 0.000 0.445 452 P HA 0.302 nan 4.420 nan 0.000 0.275 452 P C -0.893 176.387 177.300 -0.034 0.000 1.276 452 P CA 0.242 63.321 63.100 -0.036 0.000 0.782 452 P CB 0.571 32.253 31.700 -0.031 0.000 0.851 453 I N 3.411 123.975 120.570 -0.011 0.000 2.478 453 I HA 0.273 4.434 4.170 -0.015 0.000 0.287 453 I C -0.078 176.047 176.117 0.014 0.000 1.042 453 I CA -0.658 60.642 61.300 -0.001 0.000 1.067 453 I CB 2.130 40.135 38.000 0.008 0.000 1.233 453 I HN 0.211 nan 8.210 nan 0.000 0.431 454 N N 8.483 127.200 118.700 0.029 0.000 2.518 454 N HA 0.396 5.127 4.740 -0.015 0.000 0.254 454 N C -2.205 173.329 175.510 0.041 0.000 0.979 454 N CA -2.364 50.709 53.050 0.039 0.000 0.930 454 N CB 2.202 40.723 38.487 0.058 0.000 1.152 454 N HN 0.148 nan 8.380 nan 0.000 0.505 455 P HA -0.040 nan 4.420 nan 0.000 0.221 455 P C 0.644 177.958 177.300 0.022 0.000 1.145 455 P CA 0.903 64.015 63.100 0.020 0.000 0.795 455 P CB 0.324 32.031 31.700 0.010 0.000 0.775 456 A N -0.828 122.009 122.820 0.028 0.000 2.119 456 A HA -0.062 4.249 4.320 -0.015 0.000 0.216 456 A C 2.008 179.614 177.584 0.037 0.000 1.152 456 A CA 1.915 53.967 52.037 0.026 0.000 0.708 456 A CB -1.259 17.755 19.000 0.025 0.000 0.805 456 A HN 0.338 nan 8.150 nan 0.000 0.460 457 T N -3.752 110.844 114.554 0.070 0.000 2.971 457 T HA 0.103 4.444 4.350 -0.015 0.000 0.252 457 T C 0.613 175.404 174.700 0.152 0.000 1.022 457 T CA 0.063 62.227 62.100 0.106 0.000 0.980 457 T CB -0.468 68.524 68.868 0.206 0.000 1.044 457 T HN 0.200 nan 8.240 nan 0.000 0.501 458 N N 2.146 120.918 118.700 0.119 0.000 2.411 458 N HA 0.085 4.817 4.740 -0.015 0.000 0.261 458 N C 0.665 176.207 175.510 0.053 0.000 1.248 458 N CA 0.103 53.212 53.050 0.099 0.000 0.885 458 N CB 0.558 39.069 38.487 0.039 0.000 1.062 458 N HN 0.380 nan 8.380 nan 0.000 0.471 459 R N 1.654 122.188 120.500 0.057 0.000 2.362 459 R HA 0.102 4.433 4.340 -0.015 0.000 0.227 459 R C 0.009 176.285 176.300 -0.039 0.000 0.905 459 R CA -0.473 55.625 56.100 -0.003 0.000 1.067 459 R CB -0.041 30.252 30.300 -0.012 0.000 1.078 459 R HN 0.537 nan 8.270 nan 0.000 0.516 460 N N 1.983 120.649 118.700 -0.057 0.000 2.374 460 N HA -0.076 4.655 4.740 -0.015 0.000 0.241 460 N C 0.150 175.617 175.510 -0.072 0.000 1.262 460 N CA 0.418 53.408 53.050 -0.100 0.000 0.880 460 N CB 0.733 39.136 38.487 -0.139 0.000 1.105 460 N HN 0.057 nan 8.380 nan 0.000 0.438 464 D N 1.293 121.685 120.400 -0.014 0.000 2.339 464 D HA 0.018 4.650 4.640 -0.015 0.000 0.217 464 D C 0.649 176.949 176.300 -0.001 0.000 1.050 464 D CA 0.316 54.312 54.000 -0.006 0.000 0.856 464 D CB 0.606 41.401 40.800 -0.009 0.000 0.922 464 D HN 0.426 nan 8.370 nan 0.000 0.518 465 R N -1.007 119.486 120.500 -0.012 0.000 2.710 465 R HA 0.480 4.811 4.340 -0.015 0.000 0.270 465 R C -1.468 174.816 176.300 -0.028 0.000 1.021 465 R CA -0.974 55.124 56.100 -0.002 0.000 0.889 465 R CB 0.542 30.830 30.300 -0.021 0.000 1.243 465 R HN -0.162 nan 8.270 nan 0.000 0.464 466 L N 2.476 123.709 121.223 0.017 0.000 2.436 466 L HA 0.414 4.745 4.340 -0.015 0.000 0.265 466 L C -1.733 175.036 176.870 -0.169 0.000 1.168 466 L CA -1.553 53.250 54.840 -0.062 0.000 0.815 466 L CB 0.086 42.200 42.059 0.092 0.000 1.109 466 L HN 0.650 nan 8.230 nan 0.000 0.462 473 P HA 0.076 nan 4.420 nan 0.000 0.269 473 P C 0.254 177.548 177.300 -0.009 0.000 1.209 473 P CA -0.143 62.944 63.100 -0.020 0.000 0.776 473 P CB 1.408 33.039 31.700 -0.115 0.000 0.876 474 K N 2.531 122.937 120.400 0.010 0.000 2.152 474 K HA -0.153 4.158 4.320 -0.015 0.000 0.206 474 K C 1.982 178.566 176.600 -0.026 0.000 1.048 474 K CA 2.072 58.359 56.287 -0.000 0.000 0.933 474 K CB -0.954 31.546 32.500 -0.000 0.000 0.721 474 K HN 0.505 nan 8.250 nan 0.000 0.447 475 S N 0.267 115.966 115.700 -0.002 0.000 2.420 475 S HA -0.165 4.296 4.470 -0.015 0.000 0.237 475 S C 1.593 176.221 174.600 0.047 0.000 1.023 475 S CA 1.060 59.291 58.200 0.052 0.000 0.991 475 S CB -0.352 62.943 63.200 0.159 0.000 0.792 475 S HN 0.279 nan 8.310 nan 0.000 0.488 476 E N 1.599 121.781 120.200 -0.030 0.000 2.106 476 E HA -0.000 4.341 4.350 -0.015 0.000 0.192 476 E C 2.238 178.826 176.600 -0.020 0.000 0.984 476 E CA 1.095 57.487 56.400 -0.013 0.000 0.806 476 E CB -0.472 29.171 29.700 -0.096 0.000 0.750 476 E HN 0.628 nan 8.360 nan 0.000 0.458 477 S N 1.270 116.940 115.700 -0.050 0.000 2.428 477 S HA -0.088 4.373 4.470 -0.015 0.000 0.230 477 S C 1.334 175.858 174.600 -0.127 0.000 1.014 477 S CA 0.771 58.929 58.200 -0.070 0.000 0.957 477 S CB -0.014 63.155 63.200 -0.050 0.000 0.784 477 S HN 0.204 nan 8.310 nan 0.000 0.499 478 D N 0.289 120.564 120.400 -0.208 0.000 2.123 478 D HA -0.024 4.607 4.640 -0.015 0.000 0.200 478 D C 0.857 176.840 176.300 -0.529 0.000 0.976 478 D CA 1.251 54.972 54.000 -0.465 0.000 0.831 478 D CB -0.075 40.261 40.800 -0.773 0.000 0.974 478 D HN 0.467 nan 8.370 nan 0.000 0.469 479 Y N -1.229 119.070 120.300 -0.001 0.000 2.453 479 Y HA 0.271 4.812 4.550 -0.015 0.000 0.247 479 Y C 0.758 176.666 175.900 0.012 0.000 1.124 479 Y CA -0.308 57.796 58.100 0.006 0.000 1.243 479 Y CB 0.569 39.039 38.460 0.017 0.000 1.213 479 Y HN -0.189 nan 8.280 nan 0.000 0.523 480 N N 0.200 118.971 118.700 0.118 0.000 2.595 480 N HA 0.075 4.806 4.740 -0.015 0.000 0.291 480 N C 0.703 176.215 175.510 0.004 0.000 1.706 480 N CA 0.088 53.200 53.050 0.104 0.000 0.867 480 N CB -0.061 38.558 38.487 0.221 0.000 1.414 480 N HN 0.182 nan 8.380 nan 0.000 0.492 481 L N 0.650 121.843 121.223 -0.051 0.000 2.046 481 L HA 0.057 4.388 4.340 -0.015 0.000 0.208 481 L C 2.056 178.849 176.870 -0.129 0.000 1.077 481 L CA 1.998 56.785 54.840 -0.088 0.000 0.747 481 L CB -0.296 41.714 42.059 -0.081 0.000 0.896 481 L HN 0.400 nan 8.230 nan 0.000 0.432 482 E N -1.345 118.755 120.200 -0.167 0.000 2.058 482 E HA -0.285 4.056 4.350 -0.015 0.000 0.194 482 E C 2.085 178.573 176.600 -0.186 0.000 0.997 482 E CA 1.793 58.073 56.400 -0.200 0.000 0.801 482 E CB -0.243 29.294 29.700 -0.271 0.000 0.746 482 E HN 0.748 nan 8.360 nan 0.000 0.450 483 H N -0.325 118.663 119.070 -0.137 0.000 2.357 483 H HA -0.079 4.468 4.556 -0.015 0.000 0.301 483 H C 2.390 177.359 175.328 -0.598 0.000 1.082 483 H CA 1.223 57.138 56.048 -0.223 0.000 1.342 483 H CB 0.031 29.763 29.762 -0.049 0.000 1.389 483 H HN 0.206 nan 8.280 nan 0.000 0.511 484 Q N 0.837 120.309 119.800 -0.547 0.000 2.096 484 Q HA -0.201 4.130 4.340 -0.015 0.000 0.204 484 Q C 1.526 177.253 176.000 -0.456 0.000 0.982 484 Q CA 1.457 56.758 55.803 -0.838 0.000 0.850 484 Q CB 0.076 28.559 28.738 -0.425 0.000 0.901 484 Q HN 0.443 nan 8.270 nan 0.000 0.422 485 N N 0.563 119.117 118.700 -0.244 0.000 2.216 485 N HA -0.118 4.613 4.740 -0.015 0.000 0.183 485 N C 1.417 176.862 175.510 -0.108 0.000 1.017 485 N CA 1.078 54.052 53.050 -0.127 0.000 0.861 485 N CB -0.106 38.331 38.487 -0.083 0.000 0.986 485 N HN 0.337 nan 8.380 nan 0.000 0.428 486 E N 0.534 120.660 120.200 -0.124 0.000 2.085 486 E HA -0.116 4.225 4.350 -0.015 0.000 0.194 486 E C 1.848 178.388 176.600 -0.101 0.000 0.994 486 E CA 1.233 57.585 56.400 -0.080 0.000 0.801 486 E CB -0.059 29.620 29.700 -0.034 0.000 0.743 486 E HN 0.359 nan 8.360 nan 0.000 0.453 487 A N 0.831 123.533 122.820 -0.197 0.000 1.898 487 A HA -0.124 4.187 4.320 -0.015 0.000 0.216 487 A C 2.153 179.693 177.584 -0.073 0.000 1.181 487 A CA 0.905 52.859 52.037 -0.138 0.000 0.620 487 A CB -0.506 18.356 19.000 -0.230 0.000 0.819 487 A HN 0.129 nan 8.150 nan 0.000 0.442 488 L N -0.985 120.228 121.223 -0.017 0.000 2.093 488 L HA -0.173 4.158 4.340 -0.015 0.000 0.208 488 L C 2.661 179.566 176.870 0.058 0.000 1.085 488 L CA 1.659 56.575 54.840 0.126 0.000 0.755 488 L CB -0.441 41.729 42.059 0.185 0.000 0.904 488 L HN 0.417 nan 8.230 nan 0.000 0.435 489 E N 0.663 120.869 120.200 0.010 0.000 2.051 489 E HA -0.251 4.090 4.350 -0.015 0.000 0.192 489 E C 2.218 178.804 176.600 -0.024 0.000 0.991 489 E CA 1.419 57.824 56.400 0.008 0.000 0.799 489 E CB -0.071 29.628 29.700 -0.003 0.000 0.748 489 E HN 0.215 nan 8.360 nan 0.000 0.449 490 R N -0.037 120.427 120.500 -0.060 0.000 2.080 490 R HA -0.194 4.137 4.340 -0.015 0.000 0.236 490 R C 2.362 178.581 176.300 -0.135 0.000 1.137 490 R CA 2.074 58.128 56.100 -0.078 0.000 0.943 490 R CB -0.217 30.036 30.300 -0.077 0.000 0.846 490 R HN 0.251 nan 8.270 nan 0.000 0.431 491 Q N -1.247 118.373 119.800 -0.300 0.000 2.062 491 Q HA -0.063 4.268 4.340 -0.015 0.000 0.196 491 Q C 0.832 176.538 176.000 -0.490 0.000 0.967 491 Q CA 1.349 56.778 55.803 -0.625 0.000 0.832 491 Q CB 0.288 28.149 28.738 -1.463 0.000 0.899 491 Q HN 0.372 nan 8.270 nan 0.000 0.442 492 F N -1.919 118.088 119.950 0.095 0.000 2.781 492 F HA 0.390 4.908 4.527 -0.015 0.000 0.322 492 F C 0.886 176.721 175.800 0.057 0.000 1.108 492 F CA 0.000 58.048 58.000 0.079 0.000 1.179 492 F CB 0.848 39.903 39.000 0.091 0.000 1.072 492 F HN 0.068 nan 8.300 nan 0.000 0.545 493 G N 0.572 109.464 108.800 0.153 0.000 2.198 493 G HA2 0.034 3.985 3.960 -0.015 0.000 0.260 493 G HA3 0.034 3.985 3.960 -0.015 0.000 0.260 493 G C 1.295 176.261 174.900 0.110 0.000 1.025 493 G CA 0.439 45.602 45.100 0.105 0.000 0.769 493 G HN 1.347 nan 8.290 nan 0.000 0.507 494 G N -2.914 105.970 108.800 0.140 0.000 2.194 494 G HA2 0.049 4.000 3.960 -0.015 0.000 0.236 494 G HA3 0.049 4.000 3.960 -0.015 0.000 0.236 494 G C 0.667 175.652 174.900 0.143 0.000 0.987 494 G CA 0.838 46.008 45.100 0.117 0.000 0.635 494 G HN 1.948 nan 8.290 nan 0.000 0.520 495 V N 1.577 121.594 119.914 0.173 0.000 2.394 495 V HA 0.596 4.707 4.120 -0.015 0.000 0.282 495 V C -0.489 175.694 176.094 0.148 0.000 1.031 495 V CA -0.572 61.805 62.300 0.128 0.000 0.881 495 V CB 1.664 33.530 31.823 0.071 0.000 0.982 495 V HN 0.242 nan 8.190 nan 0.000 0.451 496 D N 5.272 125.750 120.400 0.130 0.000 2.402 496 D HA 0.206 4.837 4.640 -0.015 0.000 0.235 496 D C -0.615 175.668 176.300 -0.028 0.000 1.226 496 D CA 0.270 54.337 54.000 0.111 0.000 0.918 496 D CB 0.323 41.244 40.800 0.201 0.000 1.043 496 D HN 0.659 nan 8.370 nan 0.000 0.506 497 D N 2.700 122.986 120.400 -0.190 0.000 2.649 497 D HA 0.042 4.673 4.640 -0.015 0.000 0.249 497 D C 1.326 177.482 176.300 -0.240 0.000 1.112 497 D CA -0.678 53.211 54.000 -0.186 0.000 0.850 497 D CB 2.209 42.898 40.800 -0.184 0.000 1.399 497 D HN 0.172 nan 8.370 nan 0.000 0.503 498 V N 1.918 121.745 119.914 -0.144 0.000 3.141 498 V HA 0.025 4.136 4.120 -0.015 0.000 0.265 498 V C 0.874 176.860 176.094 -0.179 0.000 1.126 498 V CA 0.907 63.126 62.300 -0.136 0.000 1.141 498 V CB -0.386 31.381 31.823 -0.094 0.000 0.743 498 V HN 0.437 nan 8.190 nan 0.000 0.492 499 N N -0.155 118.442 118.700 -0.172 0.000 2.236 499 N HA 0.135 4.866 4.740 -0.015 0.000 0.196 499 N C 0.270 175.703 175.510 -0.127 0.000 1.114 499 N CA 0.011 52.975 53.050 -0.143 0.000 0.859 499 N CB 0.265 38.684 38.487 -0.113 0.000 0.982 499 N HN 0.453 nan 8.380 nan 0.000 0.493 500 K N 1.349 121.630 120.400 -0.197 0.000 2.326 500 K HA 0.246 4.557 4.320 -0.015 0.000 0.275 500 K C 0.712 177.274 176.600 -0.063 0.000 1.018 500 K CA -0.133 56.055 56.287 -0.164 0.000 0.962 500 K CB 1.390 33.628 32.500 -0.436 0.000 0.953 500 K HN 0.019 nan 8.250 nan 0.000 0.475 504 I N 0.717 121.309 120.570 0.037 0.000 2.567 504 I HA -0.066 4.095 4.170 -0.015 0.000 0.257 504 I C 1.326 177.326 176.117 -0.196 0.000 1.184 504 I CA 1.471 62.661 61.300 -0.184 0.000 1.451 504 I CB -0.531 37.485 38.000 0.027 0.000 1.089 504 I HN 0.093 nan 8.210 nan 0.000 0.441 505 L N 0.263 121.419 121.223 -0.112 0.000 2.592 505 L HA 0.239 4.570 4.340 -0.015 0.000 0.227 505 L C 1.175 177.966 176.870 -0.132 0.000 1.127 505 L CA -0.018 54.759 54.840 -0.105 0.000 0.884 505 L CB -0.316 41.713 42.059 -0.050 0.000 1.065 505 L HN 0.358 nan 8.230 nan 0.000 0.457 506 Q N 0.000 119.689 119.800 -0.185 0.000 2.315 506 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 506 Q CA 0.000 55.707 55.803 -0.159 0.000 1.022 506 Q CB 0.000 28.657 28.738 -0.135 0.000 1.108 506 Q HN 0.000 nan 8.270 nan 0.000 0.481