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 3pbn_1_A DATA FIRST_RESID 60 DATA SEQUENCE AHRGLITDRN GEPLAVSTPV TTLWANPKEL MTAKERWPQL AAALGQDTKL DATA SEQUENCE FADRIEXXXX XXXXXXXXXX XXXXXXXXXX XKVPGVYSIE EFRRFYPAGE DATA SEQUENCE VVAHAVGFTD VDDRGREGIE LAFDEWLAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXKTL ALSIDLRLQY LAHRELRNAL LENGAKAGSL VIMDVKTGEI DATA SEQUENCE LAMTNQPTYN PNNRRNLQPA AMRNRAMIDV FEPGSTVKPF SMSAALASGR DATA SEQUENCE WKPSDIVDVY PGTLQIGRYT IRDVSRNSRQ LDLTGILIKS SNVGISKIAF DATA SEQUENCE DIGAESIYSV MQQVGLGQDT GLGFPGERVG NLPNHRKWPK AETATLAYGY DATA SEQUENCE GLSVTAIQLA HAYAALANDG KSVPLSMTRV DRVPDGVQVI SPEVASTVQG DATA SEQUENCE MLQQVVEAQG GVFRAQVPGY HAAGKSGTAR KXXXXXXXXX XNAYRSLFAG DATA SEQUENCE FAPATDPRIA MVVVIDEPSK AGYFGGLVSA PVFSKVMAGA LRLMNVPPDN DATA SEQUENCE LP 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 60 A HA 0.000 nan 4.320 nan 0.000 0.244 60 A C 0.000 177.580 177.584 -0.007 0.000 1.274 60 A CA 0.000 52.090 52.037 0.088 0.000 0.836 60 A CB 0.000 19.017 19.000 0.029 0.000 0.831 61 H N 2.860 121.747 119.070 -0.306 0.000 2.955 61 H HA 0.173 4.718 4.556 -0.018 0.000 0.290 61 H C 0.511 175.649 175.328 -0.317 0.000 1.047 61 H CA 0.548 56.225 56.048 -0.618 0.000 1.484 61 H CB 0.376 29.749 29.762 -0.648 0.000 1.501 61 H HN 0.690 nan 8.280 nan 0.000 0.521 62 R N 2.820 123.002 120.500 -0.529 0.000 2.490 62 R HA 0.148 4.477 4.340 -0.018 0.000 0.280 62 R C 0.274 176.382 176.300 -0.319 0.000 1.077 62 R CA -0.150 55.765 56.100 -0.308 0.000 1.065 62 R CB 0.545 30.721 30.300 -0.207 0.000 1.003 62 R HN 0.774 nan 8.270 nan 0.000 0.470 63 G N 3.159 111.870 108.800 -0.149 0.000 2.432 63 G HA2 0.082 4.031 3.960 -0.018 0.000 0.239 63 G HA3 0.082 4.031 3.960 -0.018 0.000 0.239 63 G C -0.536 174.320 174.900 -0.074 0.000 1.291 63 G CA -0.544 44.509 45.100 -0.079 0.000 0.863 63 G HN 0.500 nan 8.290 nan 0.000 0.560 64 L N 2.053 123.246 121.223 -0.050 0.000 2.416 64 L HA 0.419 4.747 4.340 -0.018 0.000 0.272 64 L C 0.131 176.984 176.870 -0.028 0.000 1.161 64 L CA 0.039 54.845 54.840 -0.057 0.000 0.845 64 L CB 0.488 42.531 42.059 -0.028 0.000 1.119 64 L HN 0.387 nan 8.230 nan 0.000 0.464 65 I N 4.400 124.940 120.570 -0.050 0.000 2.354 65 I HA 0.433 4.592 4.170 -0.018 0.000 0.292 65 I C 0.183 176.271 176.117 -0.049 0.000 0.989 65 I CA -0.387 60.889 61.300 -0.041 0.000 1.188 65 I CB 1.633 39.619 38.000 -0.023 0.000 1.342 65 I HN 0.769 nan 8.210 nan 0.000 0.457 66 T N 0.530 115.056 114.554 -0.047 0.000 2.888 66 T HA 0.432 4.771 4.350 -0.018 0.000 0.288 66 T C -0.455 174.218 174.700 -0.045 0.000 1.063 66 T CA -0.921 61.155 62.100 -0.041 0.000 1.010 66 T CB 2.051 70.902 68.868 -0.028 0.000 1.214 66 T HN 0.578 nan 8.240 nan 0.000 0.533 67 D N -0.190 120.188 120.400 -0.036 0.000 2.398 67 D HA 0.112 4.741 4.640 -0.018 0.000 0.264 67 D C 1.495 177.775 176.300 -0.033 0.000 1.263 67 D CA -0.744 53.233 54.000 -0.037 0.000 1.037 67 D CB 0.575 41.356 40.800 -0.031 0.000 1.101 67 D HN 0.825 nan 8.370 nan 0.000 0.551 68 R N -0.315 120.168 120.500 -0.029 0.000 2.189 68 R HA -0.052 4.277 4.340 -0.018 0.000 0.223 68 R C 0.760 177.052 176.300 -0.014 0.000 1.092 68 R CA 1.307 57.392 56.100 -0.026 0.000 0.989 68 R CB -0.786 29.501 30.300 -0.022 0.000 0.876 68 R HN 0.385 nan 8.270 nan 0.000 0.457 69 N N -0.228 118.468 118.700 -0.007 0.000 2.280 69 N HA 0.150 4.879 4.740 -0.018 0.000 0.192 69 N C 0.282 175.794 175.510 0.003 0.000 1.109 69 N CA 0.331 53.382 53.050 0.002 0.000 0.855 69 N CB 1.325 39.817 38.487 0.010 0.000 0.974 69 N HN 0.483 nan 8.380 nan 0.000 0.482 70 G N 0.489 109.288 108.800 -0.003 0.000 2.176 70 G HA2 -0.232 3.717 3.960 -0.018 0.000 0.232 70 G HA3 -0.232 3.717 3.960 -0.018 0.000 0.232 70 G C -0.295 174.606 174.900 0.002 0.000 0.986 70 G CA -0.450 44.650 45.100 -0.000 0.000 0.643 70 G HN 0.204 nan 8.290 nan 0.000 0.522 71 E N 1.577 121.779 120.200 0.004 0.000 2.366 71 E HA 0.265 4.603 4.350 -0.018 0.000 0.266 71 E C -2.314 174.280 176.600 -0.009 0.000 1.015 71 E CA -1.396 55.010 56.400 0.009 0.000 0.906 71 E CB 0.866 30.580 29.700 0.023 0.000 0.979 71 E HN 0.212 nan 8.360 nan 0.000 0.443 72 P HA 0.057 nan 4.420 nan 0.000 0.271 72 P C 0.273 177.531 177.300 -0.069 0.000 1.220 72 P CA 0.247 63.316 63.100 -0.052 0.000 0.768 72 P CB 0.576 32.240 31.700 -0.060 0.000 0.848 73 L N 1.725 122.900 121.223 -0.079 0.000 2.717 73 L HA 0.455 4.784 4.340 -0.018 0.000 0.239 73 L C 0.697 177.550 176.870 -0.029 0.000 1.086 73 L CA 0.179 54.991 54.840 -0.046 0.000 0.897 73 L CB 0.334 42.380 42.059 -0.020 0.000 1.214 73 L HN 0.320 nan 8.230 nan 0.000 0.508 74 A N 0.645 123.387 122.820 -0.130 0.000 2.466 74 A HA 0.678 4.987 4.320 -0.018 0.000 0.284 74 A C -1.135 176.233 177.584 -0.360 0.000 1.049 74 A CA -0.321 51.570 52.037 -0.243 0.000 0.760 74 A CB 1.336 20.361 19.000 0.042 0.000 1.274 74 A HN -0.143 nan 8.150 nan 0.000 0.412 75 V N 1.188 120.736 119.914 -0.611 0.000 2.735 75 V HA 0.579 4.688 4.120 -0.018 0.000 0.310 75 V C 0.449 176.357 176.094 -0.309 0.000 1.061 75 V CA -0.726 61.302 62.300 -0.452 0.000 0.913 75 V CB 2.154 33.651 31.823 -0.544 0.000 1.005 75 V HN 0.838 nan 8.190 nan 0.000 0.428 76 S N 2.537 118.123 115.700 -0.191 0.000 2.545 76 S HA 0.600 5.059 4.470 -0.018 0.000 0.275 76 S C 0.176 174.909 174.600 0.223 0.000 1.299 76 S CA -0.436 57.716 58.200 -0.079 0.000 1.048 76 S CB 0.869 63.765 63.200 -0.507 0.000 0.938 76 S HN 0.962 nan 8.310 nan 0.000 0.496 77 T N 1.806 116.573 114.554 0.355 0.000 2.861 77 T HA 0.570 4.909 4.350 -0.018 0.000 0.287 77 T C -3.160 171.723 174.700 0.304 0.000 1.003 77 T CA -2.342 59.965 62.100 0.344 0.000 0.977 77 T CB 1.593 70.599 68.868 0.230 0.000 0.996 77 T HN 0.246 nan 8.240 nan 0.000 0.448 78 P HA 0.363 nan 4.420 nan 0.000 0.276 78 P C -0.265 176.926 177.300 -0.181 0.000 1.235 78 P CA -0.402 62.535 63.100 -0.270 0.000 0.772 78 P CB 1.047 32.605 31.700 -0.236 0.000 0.871 79 V N 0.580 120.348 119.914 -0.243 0.000 3.113 79 V HA 0.911 5.020 4.120 -0.018 0.000 0.316 79 V C -0.326 175.691 176.094 -0.128 0.000 1.125 79 V CA -0.901 61.326 62.300 -0.122 0.000 1.026 79 V CB 1.759 33.553 31.823 -0.047 0.000 1.080 79 V HN 0.628 nan 8.190 nan 0.000 0.444 80 T N -1.560 112.962 114.554 -0.054 0.000 2.881 80 T HA 0.508 4.847 4.350 -0.018 0.000 0.291 80 T C -0.290 174.429 174.700 0.032 0.000 0.990 80 T CA -0.342 61.749 62.100 -0.015 0.000 0.976 80 T CB 1.027 69.893 68.868 -0.005 0.000 0.970 80 T HN 0.811 nan 8.240 nan 0.000 0.438 81 T N 4.305 118.901 114.554 0.070 0.000 2.875 81 T HA 0.276 4.615 4.350 -0.018 0.000 0.307 81 T C 0.498 175.324 174.700 0.211 0.000 1.013 81 T CA -0.445 61.724 62.100 0.115 0.000 0.970 81 T CB -0.373 68.554 68.868 0.098 0.000 0.986 81 T HN 0.525 nan 8.240 nan 0.000 0.536 82 L N 5.856 127.164 121.223 0.142 0.000 2.415 82 L HA 0.208 4.537 4.340 -0.018 0.000 0.269 82 L C 0.950 177.896 176.870 0.126 0.000 1.244 82 L CA -0.727 54.177 54.840 0.107 0.000 1.113 82 L CB -0.202 41.868 42.059 0.017 0.000 1.352 82 L HN 0.662 nan 8.230 nan 0.000 0.433 83 W N 3.042 124.374 121.300 0.053 0.000 2.086 83 W HA 0.686 5.335 4.660 -0.019 0.000 0.355 83 W C -0.491 176.078 176.519 0.083 0.000 1.313 83 W CA -0.978 56.403 57.345 0.060 0.000 1.358 83 W CB 0.663 30.161 29.460 0.063 0.000 1.166 83 W HN 0.387 nan 8.180 nan 0.000 0.630 84 A N 1.998 124.873 122.820 0.092 0.000 2.573 84 A HA 0.341 4.650 4.320 -0.018 0.000 0.299 84 A C -1.142 176.508 177.584 0.111 0.000 1.060 84 A CA -0.962 51.013 52.037 -0.104 0.000 0.736 84 A CB 0.274 19.184 19.000 -0.150 0.000 1.280 84 A HN 0.775 nan 8.150 nan 0.000 0.401 85 N N 2.277 121.049 118.700 0.121 0.000 2.518 85 N HA 0.553 5.282 4.740 -0.018 0.000 0.283 85 N C -2.151 173.391 175.510 0.054 0.000 1.119 85 N CA -1.453 51.687 53.050 0.151 0.000 0.983 85 N CB 0.979 39.587 38.487 0.202 0.000 1.139 85 N HN 0.278 nan 8.380 nan 0.000 0.465 86 P HA 0.102 nan 4.420 nan 0.000 0.237 86 P C -0.589 176.738 177.300 0.045 0.000 1.723 86 P CA 0.325 63.425 63.100 -0.001 0.000 0.882 86 P CB 0.048 31.736 31.700 -0.020 0.000 1.810 87 K N -0.771 119.669 120.400 0.066 0.000 2.705 87 K HA 0.087 4.396 4.320 -0.018 0.000 0.197 87 K C 1.661 178.314 176.600 0.089 0.000 1.624 87 K CA -0.128 56.207 56.287 0.080 0.000 1.197 87 K CB 0.333 32.876 32.500 0.071 0.000 1.603 87 K HN -0.132 nan 8.250 nan 0.000 0.597 88 E N 1.115 121.365 120.200 0.083 0.000 2.122 88 E HA 0.018 4.357 4.350 -0.018 0.000 0.190 88 E C 1.815 178.464 176.600 0.082 0.000 0.977 88 E CA 0.613 57.058 56.400 0.075 0.000 0.820 88 E CB 0.324 30.069 29.700 0.076 0.000 0.770 88 E HN 0.213 nan 8.360 nan 0.000 0.462 89 L N 0.510 121.787 121.223 0.090 0.000 2.083 89 L HA -0.097 4.232 4.340 -0.018 0.000 0.209 89 L C 2.457 179.614 176.870 0.478 0.000 1.083 89 L CA 0.733 55.690 54.840 0.194 0.000 0.752 89 L CB -0.164 41.898 42.059 0.004 0.000 0.899 89 L HN 0.173 nan 8.230 nan 0.000 0.433 90 M N -0.627 119.205 119.600 0.387 0.000 2.706 90 M HA -0.130 4.339 4.480 -0.018 0.000 0.251 90 M C 1.762 178.150 176.300 0.146 0.000 1.070 90 M CA 1.552 57.078 55.300 0.378 0.000 1.073 90 M CB -0.716 32.034 32.600 0.249 0.000 1.449 90 M HN 0.413 nan 8.290 nan 0.000 0.531 91 T N -3.800 110.828 114.554 0.123 0.000 3.069 91 T HA 0.398 4.737 4.350 -0.018 0.000 0.252 91 T C 0.733 175.442 174.700 0.015 0.000 1.053 91 T CA 0.345 62.472 62.100 0.044 0.000 0.964 91 T CB 0.233 69.127 68.868 0.043 0.000 1.005 91 T HN 0.274 nan 8.240 nan 0.000 0.532 92 A N 0.640 123.488 122.820 0.046 0.000 2.992 92 A HA 0.487 4.796 4.320 -0.018 0.000 0.263 92 A C 1.305 178.805 177.584 -0.141 0.000 0.928 92 A CA -0.631 51.407 52.037 0.002 0.000 1.061 92 A CB 0.051 19.091 19.000 0.068 0.000 1.173 92 A HN 0.309 nan 8.150 nan 0.000 0.482 93 K N 1.054 121.145 120.400 -0.514 0.000 2.173 93 K HA -0.217 4.092 4.320 -0.018 0.000 0.207 93 K C 1.725 177.914 176.600 -0.685 0.000 1.046 93 K CA 1.747 57.258 56.287 -1.294 0.000 0.929 93 K CB 0.077 31.917 32.500 -1.099 0.000 0.720 93 K HN 0.795 nan 8.250 nan 0.000 0.453 94 E N 0.960 120.969 120.200 -0.318 0.000 2.265 94 E HA -0.198 4.141 4.350 -0.018 0.000 0.196 94 E C 1.549 178.116 176.600 -0.054 0.000 0.996 94 E CA 1.003 57.312 56.400 -0.152 0.000 0.832 94 E CB -0.088 29.549 29.700 -0.105 0.000 0.756 94 E HN 0.278 nan 8.360 nan 0.000 0.491 95 R N -0.436 120.063 120.500 -0.001 0.000 2.254 95 R HA 0.021 4.350 4.340 -0.018 0.000 0.195 95 R C 1.796 178.237 176.300 0.235 0.000 0.957 95 R CA 0.359 56.518 56.100 0.098 0.000 1.024 95 R CB -0.160 30.200 30.300 0.100 0.000 0.952 95 R HN 0.235 nan 8.270 nan 0.000 0.484 96 W N 1.672 123.000 121.300 0.046 0.000 2.317 96 W HA -0.085 4.564 4.660 -0.018 0.000 0.318 96 W C -0.668 175.859 176.519 0.013 0.000 1.227 96 W CA 0.818 58.236 57.345 0.122 0.000 1.269 96 W CB -2.097 27.512 29.460 0.249 0.000 1.155 96 W HN 0.118 nan 8.180 nan 0.000 0.484 97 P HA -0.192 nan 4.420 nan 0.000 0.215 97 P C 1.523 178.826 177.300 0.005 0.000 1.153 97 P CA 2.382 65.541 63.100 0.099 0.000 0.853 97 P CB -0.231 31.515 31.700 0.077 0.000 0.788 98 Q N -0.964 118.842 119.800 0.009 0.000 2.135 98 Q HA -0.156 4.173 4.340 -0.018 0.000 0.204 98 Q C 2.190 178.144 176.000 -0.076 0.000 0.981 98 Q CA 1.043 56.830 55.803 -0.026 0.000 0.856 98 Q CB -0.718 28.014 28.738 -0.010 0.000 0.902 98 Q HN 0.278 nan 8.270 nan 0.000 0.425 99 L N 0.097 121.256 121.223 -0.108 0.000 1.961 99 L HA -0.211 4.118 4.340 -0.018 0.000 0.210 99 L C 2.421 179.084 176.870 -0.345 0.000 1.072 99 L CA 1.261 55.967 54.840 -0.224 0.000 0.749 99 L CB -0.577 41.309 42.059 -0.289 0.000 0.889 99 L HN 0.256 nan 8.230 nan 0.000 0.432 100 A N -0.251 122.266 122.820 -0.505 0.000 1.927 100 A HA -0.308 4.001 4.320 -0.018 0.000 0.220 100 A C 2.380 179.833 177.584 -0.219 0.000 1.185 100 A CA 2.181 53.937 52.037 -0.469 0.000 0.639 100 A CB -0.939 17.845 19.000 -0.362 0.000 0.820 100 A HN 0.599 nan 8.150 nan 0.000 0.451 101 A N -0.531 122.204 122.820 -0.142 0.000 1.902 101 A HA 0.174 4.483 4.320 -0.018 0.000 0.217 101 A C 2.498 180.031 177.584 -0.085 0.000 1.181 101 A CA 2.173 54.159 52.037 -0.085 0.000 0.623 101 A CB -0.940 18.026 19.000 -0.057 0.000 0.818 101 A HN 1.120 nan 8.150 nan 0.000 0.443 102 A N -0.881 121.878 122.820 -0.101 0.000 1.929 102 A HA 0.106 4.415 4.320 -0.018 0.000 0.216 102 A C 2.145 179.673 177.584 -0.095 0.000 1.176 102 A CA 1.303 53.288 52.037 -0.087 0.000 0.628 102 A CB -0.488 18.461 19.000 -0.085 0.000 0.816 102 A HN 0.508 nan 8.150 nan 0.000 0.444 103 L N -1.131 120.010 121.223 -0.136 0.000 2.217 103 L HA 0.132 4.461 4.340 -0.018 0.000 0.211 103 L C 1.456 178.270 176.870 -0.093 0.000 1.107 103 L CA 1.175 55.937 54.840 -0.130 0.000 0.783 103 L CB -0.035 41.897 42.059 -0.212 0.000 0.919 103 L HN 0.605 nan 8.230 nan 0.000 0.442 104 G N -0.015 108.729 108.800 -0.092 0.000 2.203 104 G HA2 -0.232 3.717 3.960 -0.018 0.000 0.231 104 G HA3 -0.232 3.717 3.960 -0.018 0.000 0.231 104 G C -0.039 174.832 174.900 -0.048 0.000 1.058 104 G CA -0.066 44.998 45.100 -0.058 0.000 0.781 104 G HN 0.425 nan 8.290 nan 0.000 0.496 105 Q N -0.731 119.027 119.800 -0.069 0.000 2.351 105 Q HA 0.449 4.778 4.340 -0.018 0.000 0.273 105 Q C -0.698 175.298 176.000 -0.008 0.000 1.077 105 Q CA -0.912 54.874 55.803 -0.028 0.000 0.843 105 Q CB 1.742 30.473 28.738 -0.011 0.000 1.367 105 Q HN 0.322 nan 8.270 nan 0.000 0.449 106 D N -0.052 120.370 120.400 0.037 0.000 2.383 106 D HA 0.018 4.647 4.640 -0.018 0.000 0.252 106 D C 0.659 177.019 176.300 0.100 0.000 1.166 106 D CA 0.277 54.309 54.000 0.052 0.000 0.879 106 D CB 1.063 41.894 40.800 0.050 0.000 1.164 106 D HN 0.457 nan 8.370 nan 0.000 0.462 107 T N 3.400 118.009 114.554 0.092 0.000 2.592 107 T HA -0.297 4.042 4.350 -0.018 0.000 0.267 107 T C 1.633 176.452 174.700 0.198 0.000 1.060 107 T CA 1.392 63.581 62.100 0.148 0.000 1.167 107 T CB -0.226 68.707 68.868 0.109 0.000 0.863 107 T HN 0.484 nan 8.240 nan 0.000 0.431 108 K N 0.225 120.705 120.400 0.133 0.000 2.057 108 K HA 0.022 4.331 4.320 -0.018 0.000 0.207 108 K C 2.301 178.965 176.600 0.106 0.000 1.049 108 K CA 0.848 57.204 56.287 0.115 0.000 0.931 108 K CB -0.360 32.186 32.500 0.076 0.000 0.714 108 K HN 0.113 nan 8.250 nan 0.000 0.440 109 L N 0.223 121.507 121.223 0.102 0.000 2.046 109 L HA -0.152 4.177 4.340 -0.018 0.000 0.208 109 L C 2.121 179.046 176.870 0.093 0.000 1.077 109 L CA 1.518 56.406 54.840 0.081 0.000 0.747 109 L CB -0.622 41.483 42.059 0.076 0.000 0.896 109 L HN 0.081 nan 8.230 nan 0.000 0.432 110 F N -0.005 119.940 119.950 -0.009 0.000 2.102 110 F HA -0.193 4.323 4.527 -0.019 0.000 0.298 110 F C 2.353 178.110 175.800 -0.072 0.000 1.105 110 F CA 1.385 59.353 58.000 -0.052 0.000 1.239 110 F CB -0.506 38.463 39.000 -0.051 0.000 0.991 110 F HN 0.058 nan 8.300 nan 0.000 0.474 111 A N 0.096 122.973 122.820 0.094 0.000 1.883 111 A HA -0.223 4.086 4.320 -0.018 0.000 0.217 111 A C 2.051 179.629 177.584 -0.010 0.000 1.186 111 A CA 2.103 54.216 52.037 0.126 0.000 0.624 111 A CB -1.103 18.107 19.000 0.350 0.000 0.822 111 A HN 0.476 nan 8.150 nan 0.000 0.444 112 D N -0.863 119.536 120.400 -0.001 0.000 2.117 112 D HA -0.138 4.491 4.640 -0.018 0.000 0.197 112 D C 2.109 178.346 176.300 -0.105 0.000 0.987 112 D CA 0.817 54.803 54.000 -0.022 0.000 0.829 112 D CB -0.347 40.456 40.800 0.004 0.000 0.961 112 D HN 0.261 nan 8.370 nan 0.000 0.460 113 R N 0.698 121.091 120.500 -0.178 0.000 2.091 113 R HA -0.127 4.202 4.340 -0.018 0.000 0.238 113 R C 2.125 178.220 176.300 -0.341 0.000 1.136 113 R CA 0.761 56.719 56.100 -0.236 0.000 0.959 113 R CB -0.330 29.820 30.300 -0.250 0.000 0.856 113 R HN 0.205 nan 8.270 nan 0.000 0.437 114 I N 0.689 120.914 120.570 -0.575 0.000 2.286 114 I HA -0.089 4.070 4.170 -0.018 0.000 0.245 114 I C 1.031 176.977 176.117 -0.284 0.000 1.104 114 I CA 0.836 61.768 61.300 -0.613 0.000 1.397 114 I CB -0.998 36.270 38.000 -1.220 0.000 1.072 114 I HN 0.156 nan 8.210 nan 0.000 0.417 142 V N 2.209 122.060 119.914 -0.104 0.000 2.448 142 V HA 0.417 4.526 4.120 -0.018 0.000 0.295 142 V C -2.299 173.705 176.094 -0.149 0.000 1.025 142 V CA -2.113 60.135 62.300 -0.087 0.000 0.859 142 V CB 1.492 33.283 31.823 -0.053 0.000 0.988 142 V HN 0.168 nan 8.190 nan 0.000 0.431 143 P HA 0.187 nan 4.420 nan 0.000 0.261 143 P C 0.979 178.154 177.300 -0.208 0.000 1.183 143 P CA 1.478 64.496 63.100 -0.137 0.000 0.761 143 P CB 0.410 32.086 31.700 -0.041 0.000 0.785 144 G N 1.516 110.059 108.800 -0.428 0.000 2.175 144 G HA2 -0.204 3.744 3.960 -0.018 0.000 0.244 144 G HA3 -0.204 3.744 3.960 -0.018 0.000 0.244 144 G C -0.011 174.436 174.900 -0.755 0.000 0.982 144 G CA -0.190 44.617 45.100 -0.488 0.000 0.641 144 G HN 0.535 nan 8.290 nan 0.000 0.527 145 V N 1.593 121.041 119.914 -0.777 0.000 2.333 145 V HA 0.657 4.766 4.120 -0.018 0.000 0.274 145 V C -0.226 175.392 176.094 -0.793 0.000 1.028 145 V CA -0.595 61.331 62.300 -0.623 0.000 0.851 145 V CB 0.363 31.994 31.823 -0.320 0.000 1.000 145 V HN 0.287 nan 8.190 nan 0.000 0.456 146 Y N 1.535 121.475 120.300 -0.600 0.000 2.524 146 Y HA 0.577 5.116 4.550 -0.019 0.000 0.344 146 Y C 0.633 176.374 175.900 -0.265 0.000 1.012 146 Y CA -0.838 56.985 58.100 -0.461 0.000 1.068 146 Y CB 2.048 40.174 38.460 -0.557 0.000 1.249 146 Y HN 0.456 nan 8.280 nan 0.000 0.468 147 S N 2.382 118.199 115.700 0.196 0.000 2.554 147 S HA 0.616 5.075 4.470 -0.018 0.000 0.278 147 S C -0.710 174.119 174.600 0.382 0.000 1.242 147 S CA -0.588 57.754 58.200 0.235 0.000 1.051 147 S CB 0.539 63.812 63.200 0.121 0.000 0.986 147 S HN 0.436 nan 8.310 nan 0.000 0.502 148 I N 1.924 122.686 120.570 0.319 0.000 2.468 148 I HA 0.214 4.372 4.170 -0.018 0.000 0.284 148 I C -0.062 176.090 176.117 0.058 0.000 1.038 148 I CA -0.254 61.148 61.300 0.171 0.000 1.083 148 I CB 1.639 39.675 38.000 0.060 0.000 1.223 148 I HN 0.610 nan 8.210 nan 0.000 0.443 149 E N 7.053 127.254 120.200 0.001 0.000 2.220 149 E HA 0.115 4.454 4.350 -0.018 0.000 0.272 149 E C -0.543 175.952 176.600 -0.175 0.000 1.099 149 E CA 0.069 56.398 56.400 -0.120 0.000 0.907 149 E CB 0.736 30.357 29.700 -0.132 0.000 1.022 149 E HN 0.461 nan 8.360 nan 0.000 0.428 150 E N 2.917 122.976 120.200 -0.235 0.000 2.281 150 E HA 0.401 4.740 4.350 -0.018 0.000 0.257 150 E C -0.869 175.504 176.600 -0.379 0.000 0.971 150 E CA -0.752 55.556 56.400 -0.153 0.000 0.839 150 E CB 1.147 30.824 29.700 -0.037 0.000 1.238 150 E HN 0.334 nan 8.360 nan 0.000 0.412 151 F N 0.196 120.176 119.950 0.050 0.000 2.577 151 F HA 0.450 4.966 4.527 -0.019 0.000 0.318 151 F C 0.300 176.123 175.800 0.038 0.000 1.065 151 F CA -0.845 57.184 58.000 0.048 0.000 0.929 151 F CB 1.842 40.866 39.000 0.040 0.000 1.237 151 F HN 0.302 nan 8.300 nan 0.000 0.468 152 R N 1.559 122.205 120.500 0.243 0.000 2.771 152 R HA 0.665 4.994 4.340 -0.018 0.000 0.274 152 R C -1.341 175.043 176.300 0.140 0.000 0.987 152 R CA -1.108 55.088 56.100 0.161 0.000 0.908 152 R CB 1.691 32.062 30.300 0.117 0.000 1.213 152 R HN 0.460 nan 8.270 nan 0.000 0.468 153 R N 1.846 122.392 120.500 0.076 0.000 2.457 153 R HA 0.417 4.746 4.340 -0.018 0.000 0.284 153 R C -0.628 175.592 176.300 -0.134 0.000 1.024 153 R CA -0.426 55.615 56.100 -0.097 0.000 1.025 153 R CB 0.888 31.103 30.300 -0.141 0.000 1.063 153 R HN 0.700 nan 8.270 nan 0.000 0.493 154 F N -0.217 119.430 119.950 -0.505 0.000 2.613 154 F HA 0.527 5.042 4.527 -0.019 0.000 0.314 154 F C -1.572 173.767 175.800 -0.768 0.000 1.075 154 F CA -1.286 56.425 58.000 -0.482 0.000 0.945 154 F CB 1.285 40.190 39.000 -0.158 0.000 1.310 154 F HN 0.296 nan 8.300 nan 0.000 0.467 155 Y N 2.675 122.947 120.300 -0.046 0.000 2.555 155 Y HA 0.424 4.964 4.550 -0.017 0.000 0.326 155 Y C -2.175 173.710 175.900 -0.026 0.000 0.984 155 Y CA -2.378 55.645 58.100 -0.128 0.000 1.298 155 Y CB 1.164 39.599 38.460 -0.042 0.000 1.094 155 Y HN 0.425 nan 8.280 nan 0.000 0.500 156 P HA -0.214 nan 4.420 nan 0.000 0.217 156 P C 1.168 178.539 177.300 0.118 0.000 1.148 156 P CA 1.917 65.098 63.100 0.134 0.000 0.828 156 P CB 0.435 32.174 31.700 0.065 0.000 0.783 157 A N -1.617 121.235 122.820 0.053 0.000 2.275 157 A HA 0.450 4.759 4.320 -0.018 0.000 0.212 157 A C 1.587 179.146 177.584 -0.041 0.000 1.201 157 A CA 0.791 52.828 52.037 -0.000 0.000 0.843 157 A CB -1.205 17.721 19.000 -0.124 0.000 0.873 157 A HN 0.263 nan 8.150 nan 0.000 0.492 158 G N 1.284 110.091 108.800 0.012 0.000 2.672 158 G HA2 -0.502 3.447 3.960 -0.018 0.000 0.324 158 G HA3 -0.502 3.447 3.960 -0.018 0.000 0.324 158 G C 0.992 175.778 174.900 -0.189 0.000 1.286 158 G CA 1.277 46.356 45.100 -0.036 0.000 1.004 158 G HN 0.957 nan 8.290 nan 0.000 0.548 159 E N 0.154 120.233 120.200 -0.202 0.000 2.204 159 E HA -0.011 4.328 4.350 -0.018 0.000 0.195 159 E C 2.456 178.853 176.600 -0.338 0.000 0.990 159 E CA 1.901 58.133 56.400 -0.280 0.000 0.821 159 E CB -0.318 29.308 29.700 -0.124 0.000 0.750 159 E HN 0.474 nan 8.360 nan 0.000 0.477 160 V N 1.219 120.870 119.914 -0.439 0.000 2.392 160 V HA -0.194 3.915 4.120 -0.018 0.000 0.249 160 V C 1.858 177.725 176.094 -0.379 0.000 1.059 160 V CA 1.707 63.615 62.300 -0.653 0.000 1.051 160 V CB -0.118 31.264 31.823 -0.734 0.000 0.658 160 V HN 0.384 nan 8.190 nan 0.000 0.455 161 V N -1.530 118.207 119.914 -0.296 0.000 3.078 161 V HA 0.503 4.612 4.120 -0.018 0.000 0.344 161 V C 1.775 177.751 176.094 -0.197 0.000 1.409 161 V CA 0.246 62.431 62.300 -0.192 0.000 1.146 161 V CB -0.160 31.569 31.823 -0.157 0.000 1.126 161 V HN 0.300 nan 8.190 nan 0.000 0.513 162 A N 0.683 123.291 122.820 -0.354 0.000 1.873 162 A HA -0.253 4.056 4.320 -0.018 0.000 0.218 162 A C 1.967 179.367 177.584 -0.306 0.000 1.193 162 A CA 2.699 54.402 52.037 -0.556 0.000 0.629 162 A CB -0.740 17.560 19.000 -1.167 0.000 0.826 162 A HN 0.702 nan 8.150 nan 0.000 0.447 163 H N -0.615 118.458 119.070 0.005 0.000 2.321 163 H HA 0.097 4.641 4.556 -0.020 0.000 0.300 163 H C 2.474 177.915 175.328 0.189 0.000 1.087 163 H CA 1.420 57.559 56.048 0.152 0.000 1.319 163 H CB -0.154 29.691 29.762 0.138 0.000 1.379 163 H HN 0.544 nan 8.280 nan 0.000 0.501 164 A N 0.539 123.491 122.820 0.220 0.000 1.873 164 A HA -0.126 4.183 4.320 -0.018 0.000 0.215 164 A C 2.541 180.307 177.584 0.302 0.000 1.186 164 A CA 1.713 53.918 52.037 0.280 0.000 0.616 164 A CB -0.759 18.307 19.000 0.111 0.000 0.823 164 A HN 0.232 nan 8.150 nan 0.000 0.442 165 V N -0.908 119.071 119.914 0.109 0.000 2.379 165 V HA 0.223 4.332 4.120 -0.018 0.000 0.245 165 V C 1.871 177.970 176.094 0.009 0.000 1.044 165 V CA 1.214 63.543 62.300 0.048 0.000 1.036 165 V CB -1.804 30.020 31.823 0.002 0.000 0.664 165 V HN 1.207 nan 8.190 nan 0.000 0.453 166 G N 0.653 109.450 108.800 -0.006 0.000 2.553 166 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.242 166 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.242 166 G C -0.451 174.401 174.900 -0.080 0.000 1.277 166 G CA 0.164 45.259 45.100 -0.009 0.000 0.910 166 G HN 1.236 nan 8.290 nan 0.000 0.576 167 F N -2.434 117.455 119.950 -0.101 0.000 2.741 167 F HA 0.805 5.321 4.527 -0.019 0.000 0.313 167 F C 0.045 175.905 175.800 0.100 0.000 1.153 167 F CA -0.349 57.619 58.000 -0.055 0.000 0.931 167 F CB 1.014 39.963 39.000 -0.086 0.000 1.335 167 F HN 1.163 nan 8.300 nan 0.000 0.460 168 T N -1.155 113.652 114.554 0.421 0.000 2.943 168 T HA 0.596 4.935 4.350 -0.018 0.000 0.284 168 T C -0.659 174.269 174.700 0.381 0.000 1.015 168 T CA -0.500 61.758 62.100 0.263 0.000 1.042 168 T CB 1.635 70.634 68.868 0.218 0.000 1.055 168 T HN 0.777 nan 8.240 nan 0.000 0.500 169 D N 0.595 121.139 120.400 0.240 0.000 2.440 169 D HA 0.188 4.817 4.640 -0.018 0.000 0.269 169 D C 1.968 178.369 176.300 0.168 0.000 1.249 169 D CA -0.310 53.825 54.000 0.225 0.000 1.055 169 D CB -0.344 40.546 40.800 0.150 0.000 1.104 169 D HN 0.433 nan 8.370 nan 0.000 0.561 170 V N -2.400 117.589 119.914 0.126 0.000 2.324 170 V HA -0.206 3.903 4.120 -0.018 0.000 0.250 170 V C 0.974 177.120 176.094 0.088 0.000 1.060 170 V CA 1.961 64.319 62.300 0.097 0.000 1.042 170 V CB -0.838 31.029 31.823 0.073 0.000 0.650 170 V HN 0.437 nan 8.190 nan 0.000 0.450 171 D N -0.020 120.428 120.400 0.080 0.000 2.325 171 D HA 0.097 4.726 4.640 -0.018 0.000 0.234 171 D C 0.708 177.053 176.300 0.075 0.000 1.122 171 D CA 0.916 54.957 54.000 0.068 0.000 0.850 171 D CB -0.158 40.672 40.800 0.050 0.000 0.921 171 D HN 0.681 nan 8.370 nan 0.000 0.513 172 D N 0.869 121.326 120.400 0.096 0.000 2.772 172 D HA -0.188 4.441 4.640 -0.018 0.000 0.233 172 D C -0.523 175.821 176.300 0.074 0.000 1.143 172 D CA 0.604 54.663 54.000 0.099 0.000 0.700 172 D CB -0.636 40.226 40.800 0.104 0.000 1.076 172 D HN 0.248 nan 8.370 nan 0.000 0.430 173 R N -0.401 120.139 120.500 0.067 0.000 2.460 173 R HA 0.611 4.940 4.340 -0.018 0.000 0.303 173 R C 0.796 177.109 176.300 0.022 0.000 0.968 173 R CA -0.330 55.792 56.100 0.037 0.000 0.889 173 R CB 1.576 31.890 30.300 0.024 0.000 1.123 173 R HN 0.132 nan 8.270 nan 0.000 0.455 174 G N 2.024 110.823 108.800 -0.001 0.000 2.254 174 G HA2 -0.059 3.890 3.960 -0.018 0.000 0.253 174 G HA3 -0.059 3.890 3.960 -0.018 0.000 0.253 174 G C 0.507 175.339 174.900 -0.114 0.000 1.246 174 G CA -0.232 44.839 45.100 -0.049 0.000 0.946 174 G HN 0.546 nan 8.290 nan 0.000 0.474 175 R N 0.888 121.248 120.500 -0.234 0.000 2.394 175 R HA 0.188 4.517 4.340 -0.018 0.000 0.220 175 R C 0.095 176.126 176.300 -0.448 0.000 0.887 175 R CA 0.097 56.009 56.100 -0.313 0.000 1.034 175 R CB 0.957 31.072 30.300 -0.308 0.000 1.179 175 R HN 0.623 nan 8.270 nan 0.000 0.561 176 E N -1.133 118.746 120.200 -0.535 0.000 2.392 176 E HA 0.448 4.787 4.350 -0.018 0.000 0.279 176 E C -0.177 176.254 176.600 -0.281 0.000 0.964 176 E CA 0.385 56.532 56.400 -0.422 0.000 0.777 176 E CB 1.482 30.802 29.700 -0.634 0.000 1.249 176 E HN 0.164 nan 8.360 nan 0.000 0.449 177 G N 3.264 111.935 108.800 -0.214 0.000 2.582 177 G HA2 -0.326 3.623 3.960 -0.018 0.000 0.288 177 G HA3 -0.326 3.623 3.960 -0.018 0.000 0.288 177 G C 1.051 175.630 174.900 -0.536 0.000 1.247 177 G CA 0.098 45.001 45.100 -0.328 0.000 0.972 177 G HN 0.540 nan 8.290 nan 0.000 0.557 178 I N 1.668 122.052 120.570 -0.309 0.000 2.208 178 I HA -0.114 4.045 4.170 -0.018 0.000 0.245 178 I C 2.781 178.899 176.117 0.001 0.000 1.097 178 I CA 2.294 63.540 61.300 -0.090 0.000 1.363 178 I CB -1.235 36.787 38.000 0.037 0.000 1.051 178 I HN 0.573 nan 8.210 nan 0.000 0.413 179 E N 0.333 120.517 120.200 -0.027 0.000 2.097 179 E HA -0.262 4.077 4.350 -0.018 0.000 0.196 179 E C 2.179 178.761 176.600 -0.029 0.000 1.000 179 E CA 1.271 57.676 56.400 0.009 0.000 0.804 179 E CB -0.384 29.323 29.700 0.011 0.000 0.740 179 E HN 0.348 nan 8.360 nan 0.000 0.454 180 L N 0.642 121.791 121.223 -0.124 0.000 2.068 180 L HA 0.020 4.349 4.340 -0.018 0.000 0.204 180 L C 2.254 179.035 176.870 -0.148 0.000 1.076 180 L CA 2.010 56.765 54.840 -0.142 0.000 0.753 180 L CB -0.722 41.220 42.059 -0.195 0.000 0.910 180 L HN 0.013 nan 8.230 nan 0.000 0.439 181 A N -1.116 121.573 122.820 -0.217 0.000 1.972 181 A HA -0.166 4.143 4.320 -0.018 0.000 0.219 181 A C 1.572 178.928 177.584 -0.381 0.000 1.169 181 A CA 1.788 53.645 52.037 -0.301 0.000 0.635 181 A CB -0.863 17.913 19.000 -0.374 0.000 0.810 181 A HN 0.486 nan 8.150 nan 0.000 0.446 182 F N -0.768 119.125 119.950 -0.096 0.000 2.708 182 F HA 0.186 4.702 4.527 -0.019 0.000 0.300 182 F C 1.258 177.098 175.800 0.067 0.000 1.118 182 F CA -0.395 57.603 58.000 -0.004 0.000 1.307 182 F CB 0.060 39.045 39.000 -0.025 0.000 0.986 182 F HN 0.221 nan 8.300 nan 0.000 0.522 183 D N 1.026 121.481 120.400 0.091 0.000 2.133 183 D HA -0.243 4.386 4.640 -0.018 0.000 0.192 183 D C 2.031 178.383 176.300 0.087 0.000 1.001 183 D CA 1.900 55.942 54.000 0.069 0.000 0.844 183 D CB 0.305 41.108 40.800 0.004 0.000 0.944 183 D HN 0.322 nan 8.370 nan 0.000 0.447 184 E N -0.569 119.678 120.200 0.079 0.000 2.077 184 E HA -0.137 4.202 4.350 -0.018 0.000 0.193 184 E C 1.774 178.444 176.600 0.117 0.000 0.989 184 E CA 0.934 57.378 56.400 0.072 0.000 0.800 184 E CB -0.289 29.441 29.700 0.051 0.000 0.746 184 E HN 0.485 nan 8.360 nan 0.000 0.452 185 W N 0.909 122.232 121.300 0.039 0.000 2.335 185 W HA -0.209 4.440 4.660 -0.018 0.000 0.311 185 W C 1.472 178.020 176.519 0.050 0.000 1.213 185 W CA 1.298 58.688 57.345 0.074 0.000 1.274 185 W CB -0.381 29.192 29.460 0.189 0.000 1.148 185 W HN 0.111 nan 8.180 nan 0.000 0.498 186 L N 0.566 121.941 121.223 0.252 0.000 2.109 186 L HA 0.011 4.340 4.340 -0.018 0.000 0.207 186 L C 1.794 178.654 176.870 -0.018 0.000 1.086 186 L CA 0.874 55.780 54.840 0.110 0.000 0.760 186 L CB -1.235 40.919 42.059 0.158 0.000 0.910 186 L HN -0.157 nan 8.230 nan 0.000 0.437 218 T N 2.663 117.286 114.554 0.116 0.000 2.916 218 T HA 0.203 4.542 4.350 -0.018 0.000 0.303 218 T C -0.415 174.423 174.700 0.231 0.000 1.025 218 T CA -0.014 62.166 62.100 0.133 0.000 1.142 218 T CB 0.333 69.243 68.868 0.071 0.000 0.947 218 T HN 0.298 nan 8.240 nan 0.000 0.544 219 L N 3.480 124.773 121.223 0.116 0.000 2.343 219 L HA 0.700 5.028 4.340 -0.018 0.000 0.278 219 L C -0.376 176.431 176.870 -0.105 0.000 0.996 219 L CA -0.604 54.213 54.840 -0.038 0.000 0.831 219 L CB 1.003 42.968 42.059 -0.156 0.000 1.232 219 L HN 0.703 nan 8.230 nan 0.000 0.413 220 A N 6.349 129.096 122.820 -0.122 0.000 2.269 220 A HA 0.601 4.910 4.320 -0.018 0.000 0.302 220 A C -0.277 177.220 177.584 -0.145 0.000 1.266 220 A CA -0.539 51.437 52.037 -0.102 0.000 0.894 220 A CB 0.028 18.989 19.000 -0.065 0.000 1.147 220 A HN 0.776 nan 8.150 nan 0.000 0.537 221 L N 2.103 123.254 121.223 -0.120 0.000 2.475 221 L HA 0.166 4.494 4.340 -0.018 0.000 0.253 221 L C 1.816 178.640 176.870 -0.076 0.000 1.198 221 L CA 0.080 54.853 54.840 -0.112 0.000 0.814 221 L CB 1.105 43.120 42.059 -0.073 0.000 1.134 221 L HN 0.950 nan 8.230 nan 0.000 0.478 222 S N -0.042 115.622 115.700 -0.060 0.000 2.489 222 S HA 0.050 4.509 4.470 -0.018 0.000 0.228 222 S C 0.842 175.423 174.600 -0.032 0.000 0.995 222 S CA -0.076 58.099 58.200 -0.041 0.000 0.934 222 S CB -0.190 62.991 63.200 -0.033 0.000 0.771 222 S HN 0.330 nan 8.310 nan 0.000 0.522 223 I N 3.571 124.121 120.570 -0.034 0.000 2.752 223 I HA 0.123 4.282 4.170 -0.018 0.000 0.289 223 I C 0.254 176.352 176.117 -0.031 0.000 1.197 223 I CA 0.301 61.580 61.300 -0.034 0.000 1.432 223 I CB -0.146 37.828 38.000 -0.042 0.000 1.359 223 I HN 0.255 nan 8.210 nan 0.000 0.571 224 D N 6.095 126.481 120.400 -0.023 0.000 2.373 224 D HA 0.082 4.711 4.640 -0.018 0.000 0.227 224 D C 0.818 177.108 176.300 -0.017 0.000 1.091 224 D CA -0.575 53.419 54.000 -0.011 0.000 0.840 224 D CB 1.401 42.201 40.800 0.001 0.000 1.060 224 D HN 0.341 nan 8.370 nan 0.000 0.502 225 L N 5.382 126.594 121.223 -0.019 0.000 2.127 225 L HA -0.130 4.199 4.340 -0.018 0.000 0.211 225 L C 2.148 179.052 176.870 0.057 0.000 1.089 225 L CA 1.687 56.498 54.840 -0.048 0.000 0.757 225 L CB -0.191 41.855 42.059 -0.022 0.000 0.899 225 L HN 0.393 nan 8.230 nan 0.000 0.434 226 R N -1.537 119.028 120.500 0.108 0.000 2.075 226 R HA -0.135 4.194 4.340 -0.018 0.000 0.232 226 R C 2.082 178.450 176.300 0.114 0.000 1.126 226 R CA 1.334 57.524 56.100 0.150 0.000 0.963 226 R CB -0.527 29.825 30.300 0.088 0.000 0.858 226 R HN 0.242 nan 8.270 nan 0.000 0.435 227 L N 0.702 121.957 121.223 0.054 0.000 2.156 227 L HA -0.116 4.213 4.340 -0.018 0.000 0.208 227 L C 2.499 179.389 176.870 0.033 0.000 1.095 227 L CA 1.512 56.372 54.840 0.033 0.000 0.770 227 L CB -0.481 41.583 42.059 0.008 0.000 0.914 227 L HN 0.089 nan 8.230 nan 0.000 0.439 228 Q N -1.434 118.364 119.800 -0.004 0.000 2.084 228 Q HA -0.227 4.102 4.340 -0.018 0.000 0.202 228 Q C 2.132 178.117 176.000 -0.024 0.000 0.978 228 Q CA 1.881 57.650 55.803 -0.056 0.000 0.844 228 Q CB -0.314 28.325 28.738 -0.164 0.000 0.898 228 Q HN 0.483 nan 8.270 nan 0.000 0.426 229 Y N -0.450 119.862 120.300 0.021 0.000 2.200 229 Y HA -0.164 4.374 4.550 -0.020 0.000 0.290 229 Y C 1.922 177.870 175.900 0.079 0.000 1.137 229 Y CA 1.205 59.330 58.100 0.041 0.000 1.163 229 Y CB -0.480 37.991 38.460 0.017 0.000 0.988 229 Y HN 0.246 nan 8.280 nan 0.000 0.518 230 L N 0.152 121.496 121.223 0.201 0.000 2.017 230 L HA -0.161 4.168 4.340 -0.018 0.000 0.208 230 L C 2.331 179.255 176.870 0.090 0.000 1.073 230 L CA 2.185 57.094 54.840 0.114 0.000 0.745 230 L CB -1.145 40.953 42.059 0.064 0.000 0.894 230 L HN 0.113 nan 8.230 nan 0.000 0.432 231 A N -1.343 121.526 122.820 0.082 0.000 1.898 231 A HA -0.286 4.023 4.320 -0.018 0.000 0.216 231 A C 2.288 179.924 177.584 0.086 0.000 1.181 231 A CA 1.736 53.810 52.037 0.062 0.000 0.620 231 A CB -1.129 17.900 19.000 0.049 0.000 0.819 231 A HN 0.771 nan 8.150 nan 0.000 0.442 232 H N -0.499 118.587 119.070 0.026 0.000 2.290 232 H HA -0.163 4.385 4.556 -0.013 0.000 0.298 232 H C 2.263 177.617 175.328 0.043 0.000 1.087 232 H CA 2.323 58.389 56.048 0.030 0.000 1.291 232 H CB -0.090 29.683 29.762 0.020 0.000 1.369 232 H HN 0.338 nan 8.280 nan 0.000 0.492 233 R N 0.608 121.155 120.500 0.078 0.000 2.083 233 R HA -0.104 4.225 4.340 -0.018 0.000 0.237 233 R C 2.211 178.494 176.300 -0.028 0.000 1.137 233 R CA 1.973 58.085 56.100 0.019 0.000 0.951 233 R CB -0.268 30.097 30.300 0.108 0.000 0.851 233 R HN 0.443 nan 8.270 nan 0.000 0.434 234 E N 0.098 120.296 120.200 -0.004 0.000 2.106 234 E HA -0.152 4.187 4.350 -0.018 0.000 0.192 234 E C 1.910 178.493 176.600 -0.030 0.000 0.984 234 E CA 0.879 57.271 56.400 -0.013 0.000 0.806 234 E CB -0.386 29.311 29.700 -0.005 0.000 0.750 234 E HN 0.244 nan 8.360 nan 0.000 0.458 235 L N 1.406 122.605 121.223 -0.040 0.000 2.056 235 L HA -0.111 4.218 4.340 -0.018 0.000 0.207 235 L C 2.490 179.315 176.870 -0.075 0.000 1.078 235 L CA 1.688 56.500 54.840 -0.046 0.000 0.749 235 L CB -0.364 41.672 42.059 -0.038 0.000 0.901 235 L HN -0.051 nan 8.230 nan 0.000 0.433 236 R N -0.539 119.881 120.500 -0.134 0.000 2.073 236 R HA -0.170 4.159 4.340 -0.018 0.000 0.234 236 R C 2.183 178.439 176.300 -0.074 0.000 1.134 236 R CA 1.831 57.848 56.100 -0.139 0.000 0.952 236 R CB -0.361 29.797 30.300 -0.238 0.000 0.850 236 R HN 0.552 nan 8.270 nan 0.000 0.433 237 N N 0.009 118.675 118.700 -0.057 0.000 2.104 237 N HA -0.177 4.552 4.740 -0.018 0.000 0.190 237 N C 1.699 177.194 175.510 -0.025 0.000 1.024 237 N CA 1.342 54.374 53.050 -0.031 0.000 0.853 237 N CB -0.094 38.380 38.487 -0.021 0.000 1.008 237 N HN 0.301 nan 8.380 nan 0.000 0.424 238 A N 1.072 123.876 122.820 -0.027 0.000 1.933 238 A HA -0.083 4.226 4.320 -0.018 0.000 0.218 238 A C 2.210 179.781 177.584 -0.023 0.000 1.175 238 A CA 0.908 52.933 52.037 -0.020 0.000 0.628 238 A CB -0.517 18.471 19.000 -0.019 0.000 0.814 238 A HN 0.123 nan 8.150 nan 0.000 0.444 239 L N -0.571 120.633 121.223 -0.031 0.000 2.046 239 L HA -0.115 4.214 4.340 -0.018 0.000 0.208 239 L C 2.470 179.326 176.870 -0.025 0.000 1.077 239 L CA 1.380 56.201 54.840 -0.032 0.000 0.747 239 L CB -0.406 41.631 42.059 -0.036 0.000 0.896 239 L HN 0.380 nan 8.230 nan 0.000 0.432 240 L N -1.221 119.989 121.223 -0.021 0.000 2.056 240 L HA -0.189 4.140 4.340 -0.018 0.000 0.207 240 L C 2.545 179.411 176.870 -0.008 0.000 1.078 240 L CA 1.259 56.090 54.840 -0.013 0.000 0.749 240 L CB -0.530 41.521 42.059 -0.012 0.000 0.901 240 L HN 0.338 nan 8.230 nan 0.000 0.433 241 E N 0.315 120.511 120.200 -0.007 0.000 2.106 241 E HA -0.190 4.149 4.350 -0.018 0.000 0.192 241 E C 1.332 177.935 176.600 0.004 0.000 0.984 241 E CA 1.018 57.418 56.400 0.001 0.000 0.806 241 E CB 0.173 29.874 29.700 0.002 0.000 0.750 241 E HN 0.497 nan 8.360 nan 0.000 0.458 242 N N -0.407 118.292 118.700 -0.002 0.000 2.336 242 N HA 0.025 4.754 4.740 -0.018 0.000 0.189 242 N C 0.653 176.155 175.510 -0.013 0.000 1.113 242 N CA 0.830 53.879 53.050 -0.001 0.000 0.858 242 N CB 1.061 39.546 38.487 -0.004 0.000 0.970 242 N HN 0.252 nan 8.380 nan 0.000 0.471 243 G N 1.041 109.832 108.800 -0.015 0.000 2.273 243 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.280 243 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.280 243 G C 0.253 175.131 174.900 -0.037 0.000 1.047 243 G CA 0.466 45.554 45.100 -0.020 0.000 0.869 243 G HN 0.576 nan 8.290 nan 0.000 0.502 244 A N -0.780 122.014 122.820 -0.044 0.000 2.322 244 A HA 0.736 5.045 4.320 -0.018 0.000 0.269 244 A C 1.320 178.874 177.584 -0.051 0.000 1.094 244 A CA 0.797 52.795 52.037 -0.064 0.000 0.807 244 A CB 0.635 19.594 19.000 -0.069 0.000 1.047 244 A HN 0.431 nan 8.150 nan 0.000 0.487 245 K N 0.090 120.454 120.400 -0.060 0.000 2.076 245 K HA 0.259 4.568 4.320 -0.018 0.000 0.204 245 K C 0.581 177.163 176.600 -0.030 0.000 1.051 245 K CA 1.391 57.654 56.287 -0.040 0.000 0.949 245 K CB -0.022 32.450 32.500 -0.046 0.000 0.726 245 K HN 0.885 nan 8.250 nan 0.000 0.443 246 A N -0.742 122.053 122.820 -0.042 0.000 2.588 246 A HA 0.692 5.001 4.320 -0.018 0.000 0.290 246 A C -0.929 176.628 177.584 -0.046 0.000 1.136 246 A CA -0.330 51.688 52.037 -0.031 0.000 0.681 246 A CB 1.595 20.579 19.000 -0.025 0.000 1.282 246 A HN 0.292 nan 8.150 nan 0.000 0.421 247 G N -1.016 107.762 108.800 -0.037 0.000 2.576 247 G HA2 0.745 4.694 3.960 -0.018 0.000 0.290 247 G HA3 0.745 4.694 3.960 -0.018 0.000 0.290 247 G C -0.874 174.007 174.900 -0.032 0.000 1.442 247 G CA 0.405 45.477 45.100 -0.045 0.000 0.792 247 G HN 2.090 nan 8.290 nan 0.000 0.491 248 S N -1.013 114.669 115.700 -0.031 0.000 2.556 248 S HA 0.828 5.287 4.470 -0.018 0.000 0.271 248 S C -1.459 173.146 174.600 0.007 0.000 1.135 248 S CA -0.761 57.433 58.200 -0.010 0.000 0.858 248 S CB 1.996 65.190 63.200 -0.010 0.000 1.114 248 S HN 1.355 nan 8.310 nan 0.000 0.468 249 L N 2.442 123.679 121.223 0.023 0.000 2.505 249 L HA 0.741 5.070 4.340 -0.018 0.000 0.266 249 L C -1.850 175.043 176.870 0.037 0.000 0.954 249 L CA -0.599 54.264 54.840 0.038 0.000 0.852 249 L CB 1.852 43.934 42.059 0.038 0.000 1.282 249 L HN 0.748 nan 8.230 nan 0.000 0.403 250 V N 5.798 125.741 119.914 0.048 0.000 2.495 250 V HA 0.532 4.641 4.120 -0.018 0.000 0.298 250 V C -0.196 175.931 176.094 0.055 0.000 1.031 250 V CA -0.359 61.965 62.300 0.040 0.000 0.871 250 V CB 1.934 33.782 31.823 0.041 0.000 0.988 250 V HN 0.525 nan 8.190 nan 0.000 0.432 251 I N 5.325 125.918 120.570 0.038 0.000 2.436 251 I HA 0.541 4.699 4.170 -0.018 0.000 0.289 251 I C -0.340 175.800 176.117 0.039 0.000 1.010 251 I CA -0.273 61.051 61.300 0.041 0.000 1.098 251 I CB 1.799 39.810 38.000 0.017 0.000 1.266 251 I HN 0.418 nan 8.210 nan 0.000 0.434 252 M N 4.634 124.271 119.600 0.061 0.000 2.465 252 M HA 0.314 4.783 4.480 -0.018 0.000 0.316 252 M C -0.925 175.409 176.300 0.057 0.000 1.121 252 M CA -0.705 54.631 55.300 0.060 0.000 0.934 252 M CB 2.273 34.929 32.600 0.093 0.000 1.692 252 M HN 0.437 nan 8.290 nan 0.000 0.444 253 D N 2.441 122.866 120.400 0.041 0.000 2.339 253 D HA 0.138 4.767 4.640 -0.018 0.000 0.241 253 D C 1.054 177.380 176.300 0.043 0.000 1.183 253 D CA -0.144 53.877 54.000 0.035 0.000 0.859 253 D CB 1.471 42.283 40.800 0.021 0.000 1.067 253 D HN 0.547 nan 8.370 nan 0.000 0.484 254 V N 2.834 122.775 119.914 0.044 0.000 2.720 254 V HA -0.150 3.959 4.120 -0.018 0.000 0.256 254 V C 1.649 177.752 176.094 0.016 0.000 1.082 254 V CA 1.248 63.566 62.300 0.030 0.000 1.101 254 V CB -0.431 31.394 31.823 0.003 0.000 0.693 254 V HN 0.357 nan 8.190 nan 0.000 0.479 255 K N 1.018 121.428 120.400 0.017 0.000 2.262 255 K HA 0.064 4.373 4.320 -0.018 0.000 0.200 255 K C 2.068 178.677 176.600 0.015 0.000 1.049 255 K CA 1.361 57.655 56.287 0.012 0.000 0.979 255 K CB 0.002 32.510 32.500 0.012 0.000 0.773 255 K HN 0.746 nan 8.250 nan 0.000 0.474 256 T N -4.139 110.426 114.554 0.018 0.000 2.971 256 T HA 0.219 4.558 4.350 -0.018 0.000 0.252 256 T C 1.440 176.151 174.700 0.018 0.000 1.022 256 T CA 0.412 62.520 62.100 0.014 0.000 0.980 256 T CB 0.826 69.698 68.868 0.008 0.000 1.044 256 T HN 0.240 nan 8.240 nan 0.000 0.501 257 G N 1.506 110.326 108.800 0.032 0.000 2.179 257 G HA2 -0.246 3.702 3.960 -0.018 0.000 0.260 257 G HA3 -0.246 3.702 3.960 -0.018 0.000 0.260 257 G C -0.200 174.705 174.900 0.009 0.000 0.977 257 G CA 0.159 45.282 45.100 0.039 0.000 0.641 257 G HN 0.675 nan 8.290 nan 0.000 0.533 258 E N -0.180 120.023 120.200 0.006 0.000 2.384 258 E HA 0.386 4.725 4.350 -0.018 0.000 0.266 258 E C 0.542 177.139 176.600 -0.005 0.000 1.012 258 E CA -0.265 56.131 56.400 -0.007 0.000 0.901 258 E CB 0.800 30.495 29.700 -0.007 0.000 0.967 258 E HN 0.398 nan 8.360 nan 0.000 0.435 259 I N 4.769 125.328 120.570 -0.019 0.000 2.308 259 I HA -0.038 4.121 4.170 -0.018 0.000 0.293 259 I C 1.054 177.160 176.117 -0.018 0.000 1.078 259 I CA 0.085 61.371 61.300 -0.022 0.000 1.292 259 I CB 0.328 38.299 38.000 -0.049 0.000 1.423 259 I HN 0.502 nan 8.210 nan 0.000 0.493 260 L N 6.058 127.276 121.223 -0.008 0.000 2.270 260 L HA 0.284 4.613 4.340 -0.018 0.000 0.210 260 L C 0.932 177.794 176.870 -0.013 0.000 1.104 260 L CA 0.296 55.130 54.840 -0.009 0.000 0.804 260 L CB -0.124 41.934 42.059 -0.002 0.000 0.937 260 L HN 0.708 nan 8.230 nan 0.000 0.450 261 A N 0.271 123.085 122.820 -0.011 0.000 2.566 261 A HA 0.669 4.978 4.320 -0.018 0.000 0.297 261 A C -1.081 176.497 177.584 -0.010 0.000 1.059 261 A CA -0.341 51.689 52.037 -0.012 0.000 0.691 261 A CB 1.760 20.760 19.000 -0.000 0.000 1.282 261 A HN 0.033 nan 8.150 nan 0.000 0.401 262 M N 2.700 122.293 119.600 -0.012 0.000 2.215 262 M HA 0.471 4.940 4.480 -0.018 0.000 0.251 262 M C -1.305 175.008 176.300 0.021 0.000 0.987 262 M CA 0.128 55.420 55.300 -0.012 0.000 1.025 262 M CB 1.598 34.162 32.600 -0.060 0.000 2.064 262 M HN 0.833 nan 8.290 nan 0.000 0.473 263 T N 3.422 118.003 114.554 0.045 0.000 2.876 263 T HA 0.698 5.037 4.350 -0.018 0.000 0.289 263 T C -1.274 173.479 174.700 0.088 0.000 1.014 263 T CA -0.409 61.750 62.100 0.099 0.000 0.986 263 T CB 1.304 70.246 68.868 0.123 0.000 1.021 263 T HN 0.870 nan 8.240 nan 0.000 0.458 264 N N 2.594 121.383 118.700 0.148 0.000 2.229 264 N HA 0.535 5.264 4.740 -0.018 0.000 0.298 264 N C -1.473 174.120 175.510 0.138 0.000 1.114 264 N CA -0.964 52.129 53.050 0.072 0.000 0.776 264 N CB 1.823 40.242 38.487 -0.112 0.000 1.501 264 N HN 0.347 nan 8.380 nan 0.000 0.474 265 Q N 1.360 121.201 119.800 0.067 0.000 2.356 265 Q HA 0.477 4.806 4.340 -0.018 0.000 0.270 265 Q C -2.604 173.429 176.000 0.056 0.000 1.058 265 Q CA -1.880 53.963 55.803 0.067 0.000 0.802 265 Q CB 2.493 31.232 28.738 0.002 0.000 1.303 265 Q HN 0.424 nan 8.270 nan 0.000 0.444 266 P HA 0.128 nan 4.420 nan 0.000 0.272 266 P C -0.305 177.139 177.300 0.239 0.000 1.230 266 P CA -0.065 63.108 63.100 0.123 0.000 0.788 266 P CB 1.074 32.834 31.700 0.101 0.000 0.949 267 T N 0.118 114.810 114.554 0.230 0.000 2.858 267 T HA 0.691 5.030 4.350 -0.018 0.000 0.285 267 T C -1.407 173.411 174.700 0.197 0.000 1.052 267 T CA -0.536 61.712 62.100 0.246 0.000 1.009 267 T CB 0.640 69.596 68.868 0.146 0.000 1.241 267 T HN 0.420 nan 8.240 nan 0.000 0.542 268 Y N 0.387 120.660 120.300 -0.044 0.000 2.605 268 Y HA 0.728 5.266 4.550 -0.021 0.000 0.343 268 Y C -0.626 175.230 175.900 -0.073 0.000 1.036 268 Y CA -1.588 56.486 58.100 -0.045 0.000 1.065 268 Y CB 0.819 39.246 38.460 -0.054 0.000 1.288 268 Y HN 0.480 nan 8.280 nan 0.000 0.481 269 N N 3.612 122.303 118.700 -0.015 0.000 2.420 269 N HA 0.308 5.037 4.740 -0.018 0.000 0.249 269 N C -1.979 173.524 175.510 -0.012 0.000 1.033 269 N CA -2.826 50.177 53.050 -0.078 0.000 0.944 269 N CB 1.155 39.649 38.487 0.011 0.000 1.113 269 N HN 0.546 nan 8.380 nan 0.000 0.502 270 P HA -0.032 nan 4.420 nan 0.000 0.230 270 P C 0.106 177.461 177.300 0.091 0.000 1.158 270 P CA 0.788 63.861 63.100 -0.045 0.000 0.769 270 P CB 0.522 32.037 31.700 -0.309 0.000 0.807 271 N N -0.349 118.438 118.700 0.144 0.000 2.422 271 N HA -0.022 4.707 4.740 -0.018 0.000 0.181 271 N C 0.382 175.946 175.510 0.091 0.000 1.080 271 N CA 0.513 53.669 53.050 0.176 0.000 0.893 271 N CB -0.163 38.436 38.487 0.187 0.000 0.973 271 N HN 0.118 nan 8.380 nan 0.000 0.456 272 N N 0.651 119.386 118.700 0.059 0.000 2.752 272 N HA 0.152 4.881 4.740 -0.018 0.000 0.260 272 N C -0.990 174.534 175.510 0.022 0.000 1.562 272 N CA -0.214 52.859 53.050 0.037 0.000 0.788 272 N CB 0.187 38.697 38.487 0.038 0.000 1.192 272 N HN -0.172 nan 8.380 nan 0.000 0.503 273 R N 1.778 122.270 120.500 -0.014 0.000 4.556 273 R HA 0.220 4.549 4.340 -0.018 0.000 0.197 273 R C -0.101 176.171 176.300 -0.046 0.000 1.791 273 R CA -0.035 56.027 56.100 -0.063 0.000 1.526 273 R CB -0.051 30.142 30.300 -0.178 0.000 1.410 273 R HN 0.351 nan 8.270 nan 0.000 0.826 274 R N 0.068 120.558 120.500 -0.017 0.000 2.651 274 R HA 0.299 4.628 4.340 -0.018 0.000 0.278 274 R C -0.730 175.570 176.300 -0.000 0.000 1.010 274 R CA -1.016 55.077 56.100 -0.010 0.000 0.896 274 R CB 0.922 31.221 30.300 -0.002 0.000 1.211 274 R HN 0.119 nan 8.270 nan 0.000 0.456 275 N N 0.609 119.308 118.700 -0.002 0.000 2.747 275 N HA -0.160 4.569 4.740 -0.018 0.000 0.249 275 N C -0.473 175.041 175.510 0.007 0.000 1.107 275 N CA 0.763 53.815 53.050 0.005 0.000 0.707 275 N CB -1.214 37.279 38.487 0.011 0.000 1.054 275 N HN 0.611 nan 8.380 nan 0.000 0.555 276 L N 0.743 121.962 121.223 -0.007 0.000 2.416 276 L HA 0.091 4.419 4.340 -0.018 0.000 0.272 276 L C 1.045 177.911 176.870 -0.008 0.000 1.161 276 L CA 0.095 54.928 54.840 -0.012 0.000 0.845 276 L CB 0.497 42.516 42.059 -0.068 0.000 1.119 276 L HN -0.028 nan 8.230 nan 0.000 0.464 277 Q N 4.624 124.431 119.800 0.011 0.000 2.243 277 Q HA 0.213 4.542 4.340 -0.018 0.000 0.252 277 Q C -1.506 174.500 176.000 0.009 0.000 0.909 277 Q CA -1.817 53.995 55.803 0.015 0.000 0.922 277 Q CB 1.484 30.241 28.738 0.031 0.000 1.215 277 Q HN 0.393 nan 8.270 nan 0.000 0.427 278 P HA -0.203 nan 4.420 nan 0.000 0.217 278 P C 0.862 178.177 177.300 0.026 0.000 1.148 278 P CA 1.513 64.617 63.100 0.006 0.000 0.828 278 P CB 0.228 31.933 31.700 0.008 0.000 0.783 279 A N 0.754 123.595 122.820 0.035 0.000 1.940 279 A HA -0.074 4.235 4.320 -0.018 0.000 0.219 279 A C 2.478 180.114 177.584 0.087 0.000 1.176 279 A CA 2.146 54.212 52.037 0.047 0.000 0.631 279 A CB -1.476 17.547 19.000 0.039 0.000 0.814 279 A HN 0.254 nan 8.150 nan 0.000 0.446 280 A N -1.281 121.608 122.820 0.115 0.000 2.067 280 A HA -0.005 4.304 4.320 -0.018 0.000 0.219 280 A C 1.983 179.783 177.584 0.361 0.000 1.158 280 A CA 1.587 53.757 52.037 0.221 0.000 0.661 280 A CB -0.375 18.745 19.000 0.199 0.000 0.801 280 A HN 0.430 nan 8.150 nan 0.000 0.452 281 M N -0.146 119.555 119.600 0.168 0.000 2.506 281 M HA 0.091 4.560 4.480 -0.018 0.000 0.260 281 M C 0.464 176.912 176.300 0.247 0.000 1.104 281 M CA 0.514 55.885 55.300 0.118 0.000 1.112 281 M CB -0.698 31.860 32.600 -0.070 0.000 1.401 281 M HN 0.253 nan 8.290 nan 0.000 0.473 282 R N 1.736 122.317 120.500 0.134 0.000 2.347 282 R HA 0.110 4.439 4.340 -0.018 0.000 0.304 282 R C 0.383 176.550 176.300 -0.221 0.000 1.072 282 R CA -0.073 56.035 56.100 0.014 0.000 0.980 282 R CB 0.114 30.415 30.300 0.002 0.000 0.986 282 R HN 0.253 nan 8.270 nan 0.000 0.448 283 N N 3.217 121.827 118.700 -0.150 0.000 2.968 283 N HA -0.001 4.728 4.740 -0.018 0.000 0.271 283 N C 0.613 176.033 175.510 -0.151 0.000 1.174 283 N CA -0.249 52.650 53.050 -0.253 0.000 1.096 283 N CB 0.389 38.893 38.487 0.029 0.000 1.403 283 N HN 0.421 nan 8.380 nan 0.000 0.522 284 R N 1.122 121.515 120.500 -0.178 0.000 2.119 284 R HA -0.213 4.116 4.340 -0.018 0.000 0.246 284 R C 2.135 178.428 176.300 -0.011 0.000 1.146 284 R CA 1.947 58.008 56.100 -0.064 0.000 0.962 284 R CB -0.266 29.997 30.300 -0.061 0.000 0.863 284 R HN 0.500 nan 8.270 nan 0.000 0.442 285 A N 0.366 123.163 122.820 -0.037 0.000 1.978 285 A HA -0.173 4.136 4.320 -0.018 0.000 0.220 285 A C 2.028 179.603 177.584 -0.015 0.000 1.170 285 A CA 1.588 53.623 52.037 -0.003 0.000 0.636 285 A CB -0.261 18.718 19.000 -0.035 0.000 0.810 285 A HN 0.261 nan 8.150 nan 0.000 0.448 286 M N -1.350 118.215 119.600 -0.058 0.000 2.514 286 M HA 0.242 4.711 4.480 -0.018 0.000 0.258 286 M C 1.728 178.019 176.300 -0.016 0.000 1.159 286 M CA 0.525 55.787 55.300 -0.063 0.000 1.116 286 M CB 0.315 32.834 32.600 -0.135 0.000 1.333 286 M HN 0.666 nan 8.290 nan 0.000 0.487 287 I N -4.125 116.448 120.570 0.004 0.000 4.032 287 I HA 0.282 4.441 4.170 -0.018 0.000 0.313 287 I C -0.396 175.742 176.117 0.035 0.000 1.272 287 I CA -0.173 61.138 61.300 0.019 0.000 1.307 287 I CB 0.112 38.127 38.000 0.025 0.000 1.155 287 I HN -0.179 nan 8.210 nan 0.000 0.431 288 D N 3.528 123.968 120.400 0.066 0.000 2.358 288 D HA 0.257 4.886 4.640 -0.018 0.000 0.258 288 D C -0.051 176.344 176.300 0.159 0.000 1.223 288 D CA 0.287 54.360 54.000 0.123 0.000 0.886 288 D CB 1.445 42.339 40.800 0.156 0.000 1.120 288 D HN 0.251 nan 8.370 nan 0.000 0.482 289 V N 1.830 121.801 119.914 0.096 0.000 2.481 289 V HA 0.832 4.941 4.120 -0.018 0.000 0.286 289 V C -0.451 175.705 176.094 0.103 0.000 1.042 289 V CA -0.579 61.714 62.300 -0.013 0.000 0.928 289 V CB 0.624 32.414 31.823 -0.055 0.000 0.986 289 V HN 0.374 nan 8.190 nan 0.000 0.462 290 F N 0.564 120.526 119.950 0.021 0.000 2.645 290 F HA 0.749 5.271 4.527 -0.009 0.000 0.310 290 F C -0.509 175.309 175.800 0.030 0.000 1.102 290 F CA -1.338 56.684 58.000 0.036 0.000 0.952 290 F CB 1.330 40.353 39.000 0.038 0.000 1.326 290 F HN 0.506 nan 8.300 nan 0.000 0.456 291 E N 3.250 123.597 120.200 0.245 0.000 2.257 291 E HA 0.194 4.533 4.350 -0.018 0.000 0.278 291 E C -1.828 174.859 176.600 0.146 0.000 1.049 291 E CA -1.657 54.812 56.400 0.114 0.000 0.876 291 E CB 1.003 30.821 29.700 0.197 0.000 1.035 291 E HN 0.407 nan 8.360 nan 0.000 0.419 292 P HA -0.041 nan 4.420 nan 0.000 0.236 292 P C 0.857 178.134 177.300 -0.038 0.000 1.177 292 P CA 0.844 64.011 63.100 0.112 0.000 0.773 292 P CB 0.345 32.075 31.700 0.050 0.000 0.878 293 G N 0.906 109.503 108.800 -0.339 0.000 2.596 293 G HA2 -0.387 3.562 3.960 -0.018 0.000 0.295 293 G HA3 -0.387 3.562 3.960 -0.018 0.000 0.295 293 G C 1.190 175.991 174.900 -0.165 0.000 1.240 293 G CA 0.615 45.392 45.100 -0.538 0.000 0.985 293 G HN 0.283 nan 8.290 nan 0.000 0.555 294 S N 0.323 115.990 115.700 -0.056 0.000 2.469 294 S HA -0.102 4.357 4.470 -0.018 0.000 0.238 294 S C 2.610 177.203 174.600 -0.011 0.000 0.998 294 S CA 2.663 60.858 58.200 -0.009 0.000 0.957 294 S CB -0.788 62.410 63.200 -0.004 0.000 0.764 294 S HN 1.711 nan 8.310 nan 0.000 0.514 295 T N -0.466 114.090 114.554 0.004 0.000 3.007 295 T HA -0.034 4.305 4.350 -0.018 0.000 0.270 295 T C 1.533 176.362 174.700 0.215 0.000 1.107 295 T CA 1.103 63.247 62.100 0.074 0.000 1.118 295 T CB -0.521 68.374 68.868 0.045 0.000 0.889 295 T HN 0.390 nan 8.240 nan 0.000 0.506 296 V N -2.025 117.978 119.914 0.149 0.000 3.647 296 V HA 0.355 4.464 4.120 -0.018 0.000 0.279 296 V C 2.128 178.279 176.094 0.096 0.000 1.314 296 V CA -0.149 62.299 62.300 0.246 0.000 1.125 296 V CB -0.585 31.364 31.823 0.210 0.000 0.907 296 V HN 0.271 nan 8.190 nan 0.000 0.434 297 K N 1.287 121.680 120.400 -0.010 0.000 2.152 297 K HA -0.069 4.240 4.320 -0.018 0.000 0.206 297 K C -0.343 176.145 176.600 -0.187 0.000 1.048 297 K CA 1.933 58.173 56.287 -0.077 0.000 0.933 297 K CB -1.258 31.201 32.500 -0.068 0.000 0.721 297 K HN 0.493 nan 8.250 nan 0.000 0.447 298 P HA -0.129 nan 4.420 nan 0.000 0.220 298 P C 0.789 177.700 177.300 -0.650 0.000 1.148 298 P CA 1.152 63.934 63.100 -0.530 0.000 0.803 298 P CB 0.014 31.262 31.700 -0.753 0.000 0.782 299 F N -0.646 119.202 119.950 -0.169 0.000 2.234 299 F HA -0.028 4.487 4.527 -0.020 0.000 0.296 299 F C 2.396 178.110 175.800 -0.143 0.000 1.089 299 F CA 1.041 58.942 58.000 -0.165 0.000 1.343 299 F CB -1.426 37.472 39.000 -0.170 0.000 1.040 299 F HN -0.157 nan 8.300 nan 0.000 0.498 300 S N -0.055 115.626 115.700 -0.030 0.000 2.383 300 S HA -0.209 4.250 4.470 -0.018 0.000 0.227 300 S C 2.003 176.520 174.600 -0.138 0.000 1.026 300 S CA 1.212 59.359 58.200 -0.089 0.000 0.981 300 S CB -0.365 62.771 63.200 -0.108 0.000 0.818 300 S HN 0.222 nan 8.310 nan 0.000 0.472 301 M N 1.754 121.256 119.600 -0.164 0.000 2.175 301 M HA 0.020 4.489 4.480 -0.018 0.000 0.264 301 M C 2.073 178.301 176.300 -0.120 0.000 1.063 301 M CA 1.109 56.310 55.300 -0.164 0.000 1.119 301 M CB -0.718 31.781 32.600 -0.169 0.000 1.377 301 M HN 0.120 nan 8.290 nan 0.000 0.415 302 S N 0.110 115.739 115.700 -0.119 0.000 2.382 302 S HA -0.090 4.368 4.470 -0.018 0.000 0.228 302 S C 2.041 176.620 174.600 -0.035 0.000 1.027 302 S CA 1.213 59.370 58.200 -0.070 0.000 0.991 302 S CB -0.654 62.514 63.200 -0.054 0.000 0.823 302 S HN 0.634 nan 8.310 nan 0.000 0.469 303 A N 1.631 124.428 122.820 -0.038 0.000 1.902 303 A HA 0.130 4.439 4.320 -0.018 0.000 0.217 303 A C 2.368 179.947 177.584 -0.009 0.000 1.181 303 A CA 1.662 53.684 52.037 -0.026 0.000 0.623 303 A CB -1.108 17.864 19.000 -0.046 0.000 0.818 303 A HN 0.508 nan 8.150 nan 0.000 0.443 304 A N -0.108 122.685 122.820 -0.045 0.000 1.877 304 A HA -0.071 4.238 4.320 -0.018 0.000 0.216 304 A C 2.164 179.828 177.584 0.132 0.000 1.186 304 A CA 1.580 53.614 52.037 -0.005 0.000 0.620 304 A CB -0.655 18.209 19.000 -0.228 0.000 0.822 304 A HN 0.478 nan 8.150 nan 0.000 0.443 305 L N -0.990 120.273 121.223 0.066 0.000 2.093 305 L HA -0.139 4.189 4.340 -0.018 0.000 0.208 305 L C 2.964 179.871 176.870 0.061 0.000 1.085 305 L CA 0.966 55.852 54.840 0.077 0.000 0.755 305 L CB -0.490 41.588 42.059 0.031 0.000 0.904 305 L HN 0.435 nan 8.230 nan 0.000 0.435 306 A N -0.023 122.821 122.820 0.040 0.000 2.066 306 A HA -0.136 4.173 4.320 -0.018 0.000 0.218 306 A C 2.492 180.101 177.584 0.043 0.000 1.157 306 A CA 1.333 53.388 52.037 0.030 0.000 0.670 306 A CB -0.462 18.546 19.000 0.014 0.000 0.804 306 A HN 0.490 nan 8.150 nan 0.000 0.453 307 S N -1.249 114.493 115.700 0.069 0.000 2.442 307 S HA 0.220 4.679 4.470 -0.018 0.000 0.236 307 S C 1.634 176.271 174.600 0.062 0.000 1.007 307 S CA 1.412 59.659 58.200 0.079 0.000 0.965 307 S CB -0.657 62.623 63.200 0.134 0.000 0.773 307 S HN 1.932 nan 8.310 nan 0.000 0.504 308 G N 1.326 110.162 108.800 0.059 0.000 2.159 308 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.256 308 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.256 308 G C 0.816 175.710 174.900 -0.010 0.000 0.977 308 G CA 0.351 45.465 45.100 0.023 0.000 0.652 308 G HN 0.581 nan 8.290 nan 0.000 0.531 309 R N -1.868 118.633 120.500 0.002 0.000 2.404 309 R HA 0.328 4.657 4.340 -0.018 0.000 0.237 309 R C -0.020 175.987 176.300 -0.489 0.000 0.907 309 R CA 0.103 56.086 56.100 -0.194 0.000 1.063 309 R CB 0.547 30.767 30.300 -0.133 0.000 1.134 309 R HN 0.386 nan 8.270 nan 0.000 0.529 310 W N 1.878 123.171 121.300 -0.011 0.000 3.022 310 W HA 0.349 4.999 4.660 -0.017 0.000 0.335 310 W C -0.581 175.929 176.519 -0.015 0.000 1.133 310 W CA -0.839 56.499 57.345 -0.013 0.000 1.219 310 W CB 1.332 30.781 29.460 -0.019 0.000 1.409 310 W HN -0.227 nan 8.180 nan 0.000 0.507 311 K N 1.561 122.088 120.400 0.213 0.000 2.385 311 K HA 0.622 4.931 4.320 -0.018 0.000 0.248 311 K C -2.465 174.216 176.600 0.136 0.000 0.955 311 K CA -1.753 54.609 56.287 0.125 0.000 0.816 311 K CB 2.714 35.247 32.500 0.055 0.000 1.250 311 K HN -0.037 nan 8.250 nan 0.000 0.434 312 P HA -0.239 nan 4.420 nan 0.000 0.217 312 P C 1.061 178.401 177.300 0.067 0.000 1.148 312 P CA 1.627 64.763 63.100 0.061 0.000 0.828 312 P CB 0.108 31.826 31.700 0.032 0.000 0.783 313 S N -2.712 113.025 115.700 0.062 0.000 2.562 313 S HA -0.003 4.456 4.470 -0.018 0.000 0.221 313 S C 0.731 175.376 174.600 0.075 0.000 0.975 313 S CA -0.068 58.165 58.200 0.054 0.000 0.918 313 S CB -0.890 62.330 63.200 0.034 0.000 0.772 313 S HN 0.002 nan 8.310 nan 0.000 0.531 314 D N 1.751 122.223 120.400 0.121 0.000 2.400 314 D HA 0.244 4.873 4.640 -0.018 0.000 0.238 314 D C -0.064 176.348 176.300 0.187 0.000 1.157 314 D CA 0.171 54.265 54.000 0.156 0.000 0.889 314 D CB 0.481 41.436 40.800 0.258 0.000 1.199 314 D HN 0.158 nan 8.370 nan 0.000 0.436 315 I N 1.511 122.183 120.570 0.170 0.000 2.493 315 I HA 0.287 4.445 4.170 -0.018 0.000 0.298 315 I C -0.096 176.142 176.117 0.200 0.000 0.998 315 I CA -0.725 60.661 61.300 0.144 0.000 1.137 315 I CB 1.756 39.807 38.000 0.085 0.000 1.310 315 I HN -0.004 nan 8.210 nan 0.000 0.445 316 V N 4.286 124.291 119.914 0.152 0.000 2.656 316 V HA 0.311 4.420 4.120 -0.018 0.000 0.307 316 V C -0.460 175.692 176.094 0.097 0.000 1.051 316 V CA -0.807 61.579 62.300 0.144 0.000 0.893 316 V CB 2.331 34.202 31.823 0.080 0.000 0.999 316 V HN 0.625 nan 8.190 nan 0.000 0.426 317 D N 3.070 123.532 120.400 0.103 0.000 2.347 317 D HA 0.253 4.882 4.640 -0.018 0.000 0.235 317 D C 0.603 176.965 176.300 0.103 0.000 1.149 317 D CA -0.133 53.926 54.000 0.099 0.000 0.850 317 D CB 1.859 42.717 40.800 0.097 0.000 1.061 317 D HN 0.432 nan 8.370 nan 0.000 0.487 318 V N 3.231 123.204 119.914 0.099 0.000 3.578 318 V HA 0.278 4.387 4.120 -0.018 0.000 0.290 318 V C 0.609 176.755 176.094 0.088 0.000 1.376 318 V CA -0.504 61.838 62.300 0.070 0.000 1.083 318 V CB -1.316 30.523 31.823 0.027 0.000 0.911 318 V HN 0.423 nan 8.190 nan 0.000 0.433 319 Y N 4.184 124.492 120.300 0.013 0.000 2.610 319 Y HA 0.399 4.938 4.550 -0.018 0.000 0.332 319 Y C -1.424 174.483 175.900 0.011 0.000 1.201 319 Y CA -1.472 56.634 58.100 0.010 0.000 1.465 319 Y CB 1.115 39.584 38.460 0.014 0.000 1.283 319 Y HN 0.194 nan 8.280 nan 0.000 0.563 320 P HA 0.222 nan 4.420 nan 0.000 0.243 320 P C 0.349 177.426 177.300 -0.373 0.000 1.672 320 P CA 0.760 63.291 63.100 -0.948 0.000 1.000 320 P CB 0.066 31.209 31.700 -0.929 0.000 1.562 321 G N 0.096 108.779 108.800 -0.194 0.000 2.143 321 G HA2 -0.194 3.755 3.960 -0.018 0.000 0.249 321 G HA3 -0.194 3.755 3.960 -0.018 0.000 0.249 321 G C 0.156 174.980 174.900 -0.128 0.000 0.981 321 G CA 0.333 45.358 45.100 -0.124 0.000 0.665 321 G HN 0.724 nan 8.290 nan 0.000 0.528 322 T N -2.644 111.833 114.554 -0.129 0.000 2.896 322 T HA 0.779 5.118 4.350 -0.018 0.000 0.297 322 T C -1.109 173.555 174.700 -0.061 0.000 1.108 322 T CA -0.658 61.377 62.100 -0.108 0.000 1.004 322 T CB 2.788 71.585 68.868 -0.120 0.000 1.159 322 T HN 1.390 nan 8.240 nan 0.000 0.499 323 L N 1.208 122.413 121.223 -0.029 0.000 2.562 323 L HA 0.464 4.793 4.340 -0.018 0.000 0.266 323 L C -1.033 175.869 176.870 0.052 0.000 0.949 323 L CA -0.368 54.496 54.840 0.040 0.000 0.879 323 L CB 2.244 44.365 42.059 0.103 0.000 1.278 323 L HN 0.767 nan 8.230 nan 0.000 0.404 324 Q N 5.062 124.891 119.800 0.048 0.000 2.274 324 Q HA 0.488 4.817 4.340 -0.018 0.000 0.256 324 Q C -1.102 174.951 176.000 0.089 0.000 0.927 324 Q CA -0.290 55.540 55.803 0.046 0.000 0.939 324 Q CB 1.978 30.727 28.738 0.018 0.000 1.201 324 Q HN 0.493 nan 8.270 nan 0.000 0.426 325 I N 3.076 123.726 120.570 0.133 0.000 2.495 325 I HA 0.233 4.392 4.170 -0.018 0.000 0.277 325 I C 1.033 177.229 176.117 0.131 0.000 1.045 325 I CA 0.027 61.410 61.300 0.138 0.000 1.135 325 I CB 0.327 38.461 38.000 0.223 0.000 1.241 325 I HN 0.834 nan 8.210 nan 0.000 0.469 326 G N 7.009 115.851 108.800 0.071 0.000 2.596 326 G HA2 -0.379 3.570 3.960 -0.018 0.000 0.304 326 G HA3 -0.379 3.570 3.960 -0.018 0.000 0.304 326 G C 0.862 175.805 174.900 0.071 0.000 1.189 326 G CA 0.436 45.573 45.100 0.061 0.000 0.986 326 G HN 0.513 nan 8.290 nan 0.000 0.548 327 R N -0.402 120.153 120.500 0.091 0.000 2.317 327 R HA 0.371 4.700 4.340 -0.018 0.000 0.208 327 R C 0.485 176.860 176.300 0.125 0.000 0.914 327 R CA 0.182 56.332 56.100 0.084 0.000 1.060 327 R CB -0.060 30.282 30.300 0.070 0.000 1.015 327 R HN 0.453 nan 8.270 nan 0.000 0.498 328 Y N -0.408 119.911 120.300 0.032 0.000 2.323 328 Y HA 0.358 4.896 4.550 -0.019 0.000 0.331 328 Y C -0.299 175.631 175.900 0.049 0.000 1.092 328 Y CA -0.675 57.452 58.100 0.044 0.000 1.150 328 Y CB 1.523 40.021 38.460 0.064 0.000 1.200 328 Y HN -0.235 nan 8.280 nan 0.000 0.472 329 T N 7.859 122.057 114.554 -0.593 0.000 2.809 329 T HA 0.461 4.800 4.350 -0.018 0.000 0.296 329 T C -0.582 173.788 174.700 -0.549 0.000 1.015 329 T CA -0.591 61.268 62.100 -0.402 0.000 0.954 329 T CB -0.397 68.337 68.868 -0.223 0.000 0.950 329 T HN 0.574 nan 8.240 nan 0.000 0.450 330 I N 5.498 125.929 120.570 -0.232 0.000 2.533 330 I HA 0.330 4.488 4.170 -0.018 0.000 0.284 330 I C 0.824 176.843 176.117 -0.164 0.000 1.109 330 I CA 0.066 61.316 61.300 -0.083 0.000 1.412 330 I CB 0.455 38.539 38.000 0.140 0.000 1.396 330 I HN 0.431 nan 8.210 nan 0.000 0.543 331 R N 4.503 124.872 120.500 -0.217 0.000 2.621 331 R HA 0.405 4.734 4.340 -0.018 0.000 0.292 331 R C -1.368 174.804 176.300 -0.214 0.000 0.969 331 R CA -1.020 54.962 56.100 -0.195 0.000 0.887 331 R CB 1.860 32.051 30.300 -0.181 0.000 1.180 331 R HN 0.447 nan 8.270 nan 0.000 0.450 332 D N 1.128 121.427 120.400 -0.169 0.000 2.283 332 D HA 0.084 4.713 4.640 -0.018 0.000 0.248 332 D C 1.122 177.347 176.300 -0.124 0.000 1.072 332 D CA -0.376 53.535 54.000 -0.148 0.000 0.929 332 D CB 1.913 42.648 40.800 -0.107 0.000 1.182 332 D HN 0.111 nan 8.370 nan 0.000 0.433 333 V N 0.458 120.304 119.914 -0.113 0.000 2.346 333 V HA -0.085 4.024 4.120 -0.018 0.000 0.244 333 V C 1.229 177.277 176.094 -0.076 0.000 1.037 333 V CA 1.114 63.344 62.300 -0.117 0.000 1.029 333 V CB -0.040 31.703 31.823 -0.134 0.000 0.663 333 V HN 0.470 nan 8.190 nan 0.000 0.454 334 S N 0.376 116.053 115.700 -0.038 0.000 2.422 334 S HA 0.407 4.866 4.470 -0.018 0.000 0.308 334 S C 0.288 174.889 174.600 0.001 0.000 1.097 334 S CA -0.617 57.591 58.200 0.013 0.000 1.099 334 S CB 0.195 63.422 63.200 0.044 0.000 0.976 334 S HN 0.443 nan 8.310 nan 0.000 0.471 335 R N 3.913 124.418 120.500 0.009 0.000 2.997 335 R HA 0.295 4.624 4.340 -0.018 0.000 0.358 335 R C -0.618 175.697 176.300 0.025 0.000 1.191 335 R CA -0.260 55.835 56.100 -0.008 0.000 1.113 335 R CB 0.089 30.361 30.300 -0.047 0.000 1.433 335 R HN 0.419 nan 8.270 nan 0.000 0.584 336 N N 0.376 119.107 118.700 0.051 0.000 2.635 336 N HA 0.179 4.908 4.740 -0.018 0.000 0.307 336 N C -1.176 174.384 175.510 0.082 0.000 1.433 336 N CA 0.025 53.119 53.050 0.073 0.000 0.973 336 N CB 1.300 39.829 38.487 0.070 0.000 1.304 336 N HN 0.036 nan 8.380 nan 0.000 0.507 337 S N -0.806 114.953 115.700 0.099 0.000 2.569 337 S HA 0.518 4.977 4.470 -0.018 0.000 0.280 337 S C 0.708 175.409 174.600 0.168 0.000 1.111 337 S CA -0.719 57.542 58.200 0.101 0.000 0.887 337 S CB 3.328 66.567 63.200 0.064 0.000 1.095 337 S HN 0.359 nan 8.310 nan 0.000 0.476 338 R N 0.791 121.367 120.500 0.126 0.000 2.242 338 R HA 0.330 4.659 4.340 -0.018 0.000 0.138 338 R C -0.539 175.814 176.300 0.087 0.000 2.004 338 R CA -0.051 56.126 56.100 0.127 0.000 1.618 338 R CB -0.032 30.280 30.300 0.019 0.000 1.371 338 R HN 0.637 nan 8.270 nan 0.000 0.480 339 Q N 1.257 121.089 119.800 0.054 0.000 2.256 339 Q HA 0.417 4.746 4.340 -0.018 0.000 0.254 339 Q C -1.184 174.844 176.000 0.047 0.000 0.916 339 Q CA -0.123 55.710 55.803 0.051 0.000 0.932 339 Q CB 1.908 30.669 28.738 0.038 0.000 1.207 339 Q HN 0.313 nan 8.270 nan 0.000 0.426 340 L N 2.711 123.963 121.223 0.048 0.000 2.408 340 L HA 0.349 4.678 4.340 -0.018 0.000 0.268 340 L C -0.412 176.484 176.870 0.042 0.000 0.986 340 L CA -1.055 53.806 54.840 0.036 0.000 0.820 340 L CB 1.899 43.971 42.059 0.022 0.000 1.303 340 L HN 0.726 nan 8.230 nan 0.000 0.411 341 D N 2.012 122.435 120.400 0.038 0.000 2.447 341 D HA 0.167 4.796 4.640 -0.018 0.000 0.265 341 D C 1.097 177.413 176.300 0.026 0.000 1.250 341 D CA -0.488 53.541 54.000 0.048 0.000 1.046 341 D CB 0.770 41.597 40.800 0.045 0.000 1.095 341 D HN 0.355 nan 8.370 nan 0.000 0.555 342 L N -1.067 120.173 121.223 0.029 0.000 2.083 342 L HA -0.130 4.198 4.340 -0.018 0.000 0.209 342 L C 2.254 179.107 176.870 -0.030 0.000 1.083 342 L CA 1.472 56.301 54.840 -0.018 0.000 0.752 342 L CB -1.010 41.040 42.059 -0.015 0.000 0.899 342 L HN 0.471 nan 8.230 nan 0.000 0.433 343 T N 0.152 114.699 114.554 -0.011 0.000 2.746 343 T HA -0.120 4.219 4.350 -0.018 0.000 0.267 343 T C 1.944 176.635 174.700 -0.014 0.000 1.039 343 T CA 1.369 63.460 62.100 -0.016 0.000 1.142 343 T CB -0.572 68.292 68.868 -0.006 0.000 0.866 343 T HN 0.562 nan 8.240 nan 0.000 0.444 344 G N 1.297 110.095 108.800 -0.004 0.000 2.442 344 G HA2 -0.149 3.800 3.960 -0.018 0.000 0.219 344 G HA3 -0.149 3.800 3.960 -0.018 0.000 0.219 344 G C 1.526 176.419 174.900 -0.012 0.000 1.141 344 G CA 0.449 45.549 45.100 0.001 0.000 0.763 344 G HN 0.492 nan 8.290 nan 0.000 0.554 345 I N 0.252 120.805 120.570 -0.028 0.000 2.208 345 I HA -0.150 4.009 4.170 -0.018 0.000 0.245 345 I C 2.680 178.766 176.117 -0.052 0.000 1.097 345 I CA 0.738 62.008 61.300 -0.049 0.000 1.363 345 I CB -0.125 37.826 38.000 -0.082 0.000 1.051 345 I HN 0.160 nan 8.210 nan 0.000 0.413 346 L N 0.055 121.246 121.223 -0.054 0.000 2.044 346 L HA -0.174 4.155 4.340 -0.018 0.000 0.205 346 L C 2.516 179.363 176.870 -0.038 0.000 1.075 346 L CA 1.349 56.155 54.840 -0.057 0.000 0.747 346 L CB -0.421 41.597 42.059 -0.068 0.000 0.903 346 L HN 0.181 nan 8.230 nan 0.000 0.435 347 I N -0.024 120.534 120.570 -0.021 0.000 2.163 347 I HA -0.277 3.882 4.170 -0.018 0.000 0.243 347 I C 2.142 178.262 176.117 0.004 0.000 1.085 347 I CA 1.320 62.619 61.300 -0.002 0.000 1.347 347 I CB -0.192 37.815 38.000 0.012 0.000 1.044 347 I HN 0.205 nan 8.210 nan 0.000 0.408 348 K N 0.338 120.738 120.400 -0.000 0.000 2.444 348 K HA 0.170 4.479 4.320 -0.018 0.000 0.193 348 K C 0.642 177.233 176.600 -0.014 0.000 1.024 348 K CA 0.221 56.511 56.287 0.004 0.000 1.077 348 K CB 0.208 32.713 32.500 0.007 0.000 0.833 348 K HN 0.133 nan 8.250 nan 0.000 0.517 349 S N 1.239 116.923 115.700 -0.027 0.000 3.614 349 S HA -0.143 4.316 4.470 -0.018 0.000 0.360 349 S C 0.119 174.683 174.600 -0.060 0.000 1.023 349 S CA 0.609 58.785 58.200 -0.039 0.000 1.114 349 S CB -1.416 61.766 63.200 -0.030 0.000 0.907 349 S HN 0.411 nan 8.310 nan 0.000 0.470 350 S N 1.060 116.722 115.700 -0.063 0.000 2.423 350 S HA 0.224 4.683 4.470 -0.018 0.000 0.302 350 S C 1.353 175.882 174.600 -0.118 0.000 1.143 350 S CA -0.705 57.444 58.200 -0.084 0.000 1.080 350 S CB 0.148 63.312 63.200 -0.061 0.000 1.081 350 S HN 0.466 nan 8.310 nan 0.000 0.522 351 N N 4.137 122.718 118.700 -0.199 0.000 2.166 351 N HA -0.102 4.627 4.740 -0.018 0.000 0.186 351 N C 1.753 177.136 175.510 -0.211 0.000 1.019 351 N CA 0.933 53.770 53.050 -0.354 0.000 0.856 351 N CB -0.421 37.571 38.487 -0.825 0.000 0.993 351 N HN 0.465 nan 8.380 nan 0.000 0.426 352 V N 0.856 120.675 119.914 -0.157 0.000 2.295 352 V HA -0.153 3.956 4.120 -0.018 0.000 0.246 352 V C 2.474 178.520 176.094 -0.080 0.000 1.049 352 V CA 2.094 64.346 62.300 -0.081 0.000 1.024 352 V CB -1.276 30.515 31.823 -0.054 0.000 0.648 352 V HN 0.335 nan 8.190 nan 0.000 0.447 353 G N -0.340 108.408 108.800 -0.086 0.000 2.421 353 G HA2 -0.256 3.692 3.960 -0.018 0.000 0.216 353 G HA3 -0.256 3.692 3.960 -0.018 0.000 0.216 353 G C 1.565 176.358 174.900 -0.178 0.000 1.171 353 G CA 1.071 46.109 45.100 -0.103 0.000 0.775 353 G HN 0.442 nan 8.290 nan 0.000 0.543 354 I N 1.069 121.542 120.570 -0.162 0.000 2.546 354 I HA -0.027 4.132 4.170 -0.018 0.000 0.255 354 I C 2.776 178.741 176.117 -0.254 0.000 1.163 354 I CA 0.979 62.159 61.300 -0.200 0.000 1.457 354 I CB -0.060 37.870 38.000 -0.118 0.000 1.092 354 I HN 0.073 nan 8.210 nan 0.000 0.434 355 S N 0.280 115.837 115.700 -0.238 0.000 2.368 355 S HA -0.165 4.293 4.470 -0.018 0.000 0.224 355 S C 1.955 175.988 174.600 -0.944 0.000 1.029 355 S CA 1.182 59.071 58.200 -0.519 0.000 0.988 355 S CB -0.217 62.794 63.200 -0.313 0.000 0.838 355 S HN 0.439 nan 8.310 nan 0.000 0.462 356 K N 0.815 120.925 120.400 -0.483 0.000 2.097 356 K HA 0.044 4.353 4.320 -0.018 0.000 0.205 356 K C 1.964 178.464 176.600 -0.167 0.000 1.050 356 K CA 1.035 57.195 56.287 -0.212 0.000 0.938 356 K CB -0.315 32.192 32.500 0.012 0.000 0.718 356 K HN 0.333 nan 8.250 nan 0.000 0.442 357 I N 1.093 121.447 120.570 -0.360 0.000 2.179 357 I HA -0.278 3.881 4.170 -0.018 0.000 0.242 357 I C 2.532 178.469 176.117 -0.300 0.000 1.088 357 I CA 1.093 62.054 61.300 -0.565 0.000 1.357 357 I CB -0.407 37.038 38.000 -0.926 0.000 1.051 357 I HN 0.141 nan 8.210 nan 0.000 0.409 358 A N 0.875 123.491 122.820 -0.340 0.000 1.908 358 A HA -0.201 4.108 4.320 -0.018 0.000 0.218 358 A C 2.189 179.729 177.584 -0.074 0.000 1.181 358 A CA 1.487 53.372 52.037 -0.254 0.000 0.627 358 A CB -1.133 17.670 19.000 -0.328 0.000 0.818 358 A HN 0.422 nan 8.150 nan 0.000 0.445 359 F N -0.388 119.557 119.950 -0.008 0.000 2.216 359 F HA -0.169 4.347 4.527 -0.018 0.000 0.300 359 F C 2.185 178.022 175.800 0.061 0.000 1.085 359 F CA 1.041 59.056 58.000 0.025 0.000 1.326 359 F CB -0.201 38.828 39.000 0.048 0.000 1.027 359 F HN 0.355 nan 8.300 nan 0.000 0.497 360 D N 1.093 121.659 120.400 0.277 0.000 2.137 360 D HA -0.134 4.495 4.640 -0.018 0.000 0.202 360 D C 1.997 178.436 176.300 0.231 0.000 0.970 360 D CA 1.181 55.356 54.000 0.292 0.000 0.837 360 D CB -0.091 41.009 40.800 0.500 0.000 0.981 360 D HN 0.411 nan 8.370 nan 0.000 0.475 361 I N -3.300 117.377 120.570 0.178 0.000 3.228 361 I HA 0.366 4.525 4.170 -0.018 0.000 0.279 361 I C 0.872 177.015 176.117 0.044 0.000 1.221 361 I CA 0.340 61.711 61.300 0.119 0.000 1.458 361 I CB -0.131 37.928 38.000 0.098 0.000 1.105 361 I HN 0.086 nan 8.210 nan 0.000 0.445 362 G N 1.075 109.886 108.800 0.019 0.000 2.777 362 G HA2 -0.045 3.904 3.960 -0.018 0.000 0.686 362 G HA3 -0.045 3.904 3.960 -0.018 0.000 0.686 362 G C 0.452 175.250 174.900 -0.171 0.000 1.177 362 G CA -0.303 44.775 45.100 -0.037 0.000 0.775 362 G HN 0.592 nan 8.290 nan 0.000 0.613 363 A N 1.021 123.631 122.820 -0.349 0.000 1.972 363 A HA 0.048 4.357 4.320 -0.018 0.000 0.219 363 A C 2.102 179.288 177.584 -0.664 0.000 1.169 363 A CA 2.433 54.018 52.037 -0.754 0.000 0.635 363 A CB -0.350 17.725 19.000 -1.542 0.000 0.810 363 A HN 0.962 nan 8.150 nan 0.000 0.446 364 E N 0.534 120.504 120.200 -0.384 0.000 2.110 364 E HA -0.161 4.178 4.350 -0.018 0.000 0.193 364 E C 2.378 178.980 176.600 0.003 0.000 0.988 364 E CA 1.642 57.993 56.400 -0.081 0.000 0.804 364 E CB -0.333 29.387 29.700 0.033 0.000 0.745 364 E HN 0.811 nan 8.360 nan 0.000 0.458 365 S N 0.242 115.916 115.700 -0.043 0.000 2.383 365 S HA -0.129 4.330 4.470 -0.018 0.000 0.227 365 S C 2.080 176.658 174.600 -0.036 0.000 1.026 365 S CA 0.876 59.066 58.200 -0.016 0.000 0.981 365 S CB -0.429 62.761 63.200 -0.016 0.000 0.818 365 S HN 0.190 nan 8.310 nan 0.000 0.472 366 I N 0.215 120.728 120.570 -0.095 0.000 2.233 366 I HA -0.078 4.081 4.170 -0.018 0.000 0.243 366 I C 2.543 178.614 176.117 -0.076 0.000 1.093 366 I CA 1.570 62.806 61.300 -0.106 0.000 1.380 366 I CB -0.541 37.355 38.000 -0.174 0.000 1.067 366 I HN 0.291 nan 8.210 nan 0.000 0.413 367 Y N 1.846 122.040 120.300 -0.177 0.000 2.151 367 Y HA -0.318 4.221 4.550 -0.019 0.000 0.284 367 Y C 2.696 178.582 175.900 -0.023 0.000 1.166 367 Y CA 1.991 60.055 58.100 -0.060 0.000 1.163 367 Y CB -0.302 38.192 38.460 0.057 0.000 0.974 367 Y HN 0.060 nan 8.280 nan 0.000 0.511 368 S N -0.425 115.284 115.700 0.015 0.000 2.356 368 S HA -0.195 4.264 4.470 -0.018 0.000 0.223 368 S C 2.086 176.607 174.600 -0.132 0.000 1.032 368 S CA 1.482 59.658 58.200 -0.041 0.000 1.005 368 S CB -0.769 62.463 63.200 0.053 0.000 0.867 368 S HN 0.353 nan 8.310 nan 0.000 0.449 369 V N 2.230 122.084 119.914 -0.100 0.000 2.295 369 V HA -0.196 3.913 4.120 -0.018 0.000 0.246 369 V C 2.285 178.268 176.094 -0.185 0.000 1.049 369 V CA 1.793 64.037 62.300 -0.093 0.000 1.024 369 V CB -0.681 31.131 31.823 -0.017 0.000 0.648 369 V HN 0.459 nan 8.190 nan 0.000 0.447 370 M N -0.635 118.826 119.600 -0.231 0.000 2.149 370 M HA -0.254 4.215 4.480 -0.018 0.000 0.261 370 M C 2.374 178.449 176.300 -0.374 0.000 1.064 370 M CA 1.916 57.015 55.300 -0.334 0.000 1.102 370 M CB -0.478 31.964 32.600 -0.264 0.000 1.369 370 M HN 0.403 nan 8.290 nan 0.000 0.408 371 Q N 0.435 119.973 119.800 -0.436 0.000 2.020 371 Q HA -0.217 4.112 4.340 -0.018 0.000 0.202 371 Q C 2.036 177.886 176.000 -0.250 0.000 0.982 371 Q CA 1.498 57.060 55.803 -0.401 0.000 0.838 371 Q CB -0.032 28.387 28.738 -0.532 0.000 0.899 371 Q HN 0.554 nan 8.270 nan 0.000 0.423 372 Q N -0.167 119.506 119.800 -0.212 0.000 2.135 372 Q HA -0.137 4.192 4.340 -0.018 0.000 0.204 372 Q C 2.098 177.989 176.000 -0.183 0.000 0.981 372 Q CA 1.859 57.570 55.803 -0.153 0.000 0.856 372 Q CB -0.105 28.566 28.738 -0.112 0.000 0.902 372 Q HN 0.495 nan 8.270 nan 0.000 0.425 373 V N -3.629 116.126 119.914 -0.264 0.000 3.573 373 V HA 0.283 4.392 4.120 -0.018 0.000 0.270 373 V C 1.159 177.059 176.094 -0.324 0.000 1.221 373 V CA 1.059 63.152 62.300 -0.345 0.000 1.163 373 V CB -0.189 31.317 31.823 -0.528 0.000 0.847 373 V HN 0.428 nan 8.190 nan 0.000 0.468 374 G N 0.217 108.873 108.800 -0.239 0.000 2.159 374 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.227 374 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.227 374 G C -0.101 174.705 174.900 -0.156 0.000 0.986 374 G CA 0.067 45.083 45.100 -0.140 0.000 0.651 374 G HN 0.561 nan 8.290 nan 0.000 0.523 375 L N 0.560 121.637 121.223 -0.244 0.000 2.455 375 L HA 0.440 4.769 4.340 -0.018 0.000 0.272 375 L C 1.779 178.550 176.870 -0.165 0.000 1.174 375 L CA 0.962 55.670 54.840 -0.220 0.000 0.869 375 L CB 0.650 42.543 42.059 -0.277 0.000 1.130 375 L HN 1.015 nan 8.230 nan 0.000 0.474 376 G N 1.872 110.594 108.800 -0.130 0.000 2.225 376 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.267 376 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.267 376 G C 0.100 174.958 174.900 -0.070 0.000 1.024 376 G CA -0.096 44.949 45.100 -0.091 0.000 0.784 376 G HN 0.567 nan 8.290 nan 0.000 0.507 377 Q N -0.543 119.213 119.800 -0.074 0.000 2.496 377 Q HA 0.488 4.817 4.340 -0.018 0.000 0.286 377 Q C -0.712 175.265 176.000 -0.038 0.000 1.103 377 Q CA -0.986 54.786 55.803 -0.052 0.000 0.813 377 Q CB 1.169 29.871 28.738 -0.060 0.000 1.444 377 Q HN 0.280 nan 8.270 nan 0.000 0.443 378 D N 0.586 120.970 120.400 -0.028 0.000 2.371 378 D HA 0.037 4.666 4.640 -0.018 0.000 0.256 378 D C 1.024 177.309 176.300 -0.025 0.000 1.193 378 D CA 0.261 54.246 54.000 -0.025 0.000 0.881 378 D CB 0.909 41.696 40.800 -0.020 0.000 1.143 378 D HN 0.564 nan 8.370 nan 0.000 0.473 379 T N 1.262 115.793 114.554 -0.038 0.000 3.007 379 T HA 0.079 4.418 4.350 -0.018 0.000 0.270 379 T C 1.724 176.373 174.700 -0.085 0.000 1.107 379 T CA 0.642 62.696 62.100 -0.077 0.000 1.118 379 T CB -0.263 68.539 68.868 -0.110 0.000 0.889 379 T HN 0.728 nan 8.240 nan 0.000 0.506 380 G N 0.977 109.749 108.800 -0.047 0.000 2.217 380 G HA2 -0.212 3.737 3.960 -0.018 0.000 0.246 380 G HA3 -0.212 3.737 3.960 -0.018 0.000 0.246 380 G C -0.004 174.879 174.900 -0.029 0.000 0.990 380 G CA 0.041 45.118 45.100 -0.038 0.000 0.627 380 G HN 0.635 nan 8.290 nan 0.000 0.522 381 L N 1.135 122.345 121.223 -0.022 0.000 2.416 381 L HA 0.503 4.832 4.340 -0.018 0.000 0.272 381 L C 1.678 178.572 176.870 0.039 0.000 1.161 381 L CA 0.473 55.331 54.840 0.029 0.000 0.845 381 L CB 1.054 43.150 42.059 0.061 0.000 1.119 381 L HN 0.162 nan 8.230 nan 0.000 0.464 382 G N 2.688 111.499 108.800 0.019 0.000 3.440 382 G HA2 0.051 3.999 3.960 -0.018 0.000 0.263 382 G HA3 0.051 3.999 3.960 -0.018 0.000 0.263 382 G C 0.025 174.910 174.900 -0.025 0.000 1.236 382 G CA -0.314 44.759 45.100 -0.045 0.000 0.927 382 G HN 0.320 nan 8.290 nan 0.000 0.530 383 F N 2.760 122.682 119.950 -0.047 0.000 2.504 383 F HA 0.284 4.801 4.527 -0.018 0.000 0.369 383 F C -1.310 174.473 175.800 -0.029 0.000 1.082 383 F CA -2.109 55.879 58.000 -0.020 0.000 1.216 383 F CB 1.044 40.045 39.000 0.001 0.000 1.108 383 F HN 0.043 nan 8.300 nan 0.000 0.554 384 P HA 0.228 nan 4.420 nan 0.000 0.276 384 P C 0.443 177.805 177.300 0.104 0.000 1.230 384 P CA 0.590 63.672 63.100 -0.030 0.000 0.776 384 P CB 1.306 32.921 31.700 -0.141 0.000 0.888 385 G N 1.985 110.826 108.800 0.068 0.000 2.336 385 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.233 385 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.233 385 G C 0.300 175.246 174.900 0.076 0.000 1.053 385 G CA 0.235 45.379 45.100 0.074 0.000 0.625 385 G HN 0.721 nan 8.290 nan 0.000 0.511 386 E N 1.945 122.214 120.200 0.114 0.000 2.966 386 E HA 0.057 4.396 4.350 -0.018 0.000 0.254 386 E C 0.772 177.388 176.600 0.027 0.000 0.923 386 E CA 0.302 56.745 56.400 0.071 0.000 0.960 386 E CB 0.234 29.990 29.700 0.093 0.000 0.901 386 E HN 0.448 nan 8.360 nan 0.000 0.525 387 R N 2.879 123.382 120.500 0.005 0.000 2.549 387 R HA 0.269 4.598 4.340 -0.018 0.000 0.267 387 R C 0.465 176.748 176.300 -0.029 0.000 1.045 387 R CA -0.537 55.556 56.100 -0.011 0.000 1.115 387 R CB 1.424 31.716 30.300 -0.012 0.000 1.121 387 R HN 0.439 nan 8.270 nan 0.000 0.543 388 V N 0.105 119.998 119.914 -0.036 0.000 3.484 388 V HA 0.149 4.258 4.120 -0.018 0.000 0.252 388 V C 1.048 177.102 176.094 -0.066 0.000 1.282 388 V CA 1.117 63.389 62.300 -0.047 0.000 1.104 388 V CB 0.304 32.107 31.823 -0.034 0.000 0.868 388 V HN 1.168 nan 8.190 nan 0.000 0.457 389 G N 1.340 110.103 108.800 -0.061 0.000 2.525 389 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.248 389 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.248 389 G C -0.292 174.579 174.900 -0.048 0.000 1.238 389 G CA 0.368 45.425 45.100 -0.071 0.000 0.926 389 G HN 0.760 nan 8.290 nan 0.000 0.574 390 N N -1.667 117.005 118.700 -0.046 0.000 2.452 390 N HA 0.546 5.275 4.740 -0.018 0.000 0.277 390 N C -1.569 173.944 175.510 0.004 0.000 1.078 390 N CA -0.544 52.497 53.050 -0.016 0.000 0.947 390 N CB 1.653 40.135 38.487 -0.008 0.000 1.655 390 N HN 1.053 nan 8.380 nan 0.000 0.490 391 L N 4.994 126.240 121.223 0.040 0.000 2.324 391 L HA 0.691 5.020 4.340 -0.018 0.000 0.274 391 L C -2.306 174.705 176.870 0.235 0.000 1.012 391 L CA -1.684 53.222 54.840 0.110 0.000 0.859 391 L CB 0.787 42.864 42.059 0.029 0.000 1.224 391 L HN 0.495 nan 8.230 nan 0.000 0.429 392 P HA 0.200 nan 4.420 nan 0.000 0.272 392 P C -1.209 176.192 177.300 0.168 0.000 1.230 392 P CA -0.242 62.925 63.100 0.111 0.000 0.788 392 P CB 0.870 32.602 31.700 0.052 0.000 0.949 393 N N 0.422 118.986 118.700 -0.227 0.000 2.454 393 N HA 0.224 4.952 4.740 -0.018 0.000 0.291 393 N C -1.335 173.763 175.510 -0.686 0.000 1.079 393 N CA -0.429 52.355 53.050 -0.443 0.000 0.893 393 N CB 0.999 39.206 38.487 -0.467 0.000 1.512 393 N HN 0.361 nan 8.380 nan 0.000 0.497 394 H N 1.415 119.806 119.070 -1.132 0.000 2.529 394 H HA 0.303 4.847 4.556 -0.019 0.000 0.348 394 H C 0.800 175.796 175.328 -0.554 0.000 1.152 394 H CA -0.746 54.743 56.048 -0.931 0.000 1.202 394 H CB 2.696 31.703 29.762 -1.257 0.000 1.562 394 H HN 0.499 nan 8.280 nan 0.000 0.515 395 R N 1.237 121.615 120.500 -0.202 0.000 2.062 395 R HA -0.051 4.278 4.340 -0.018 0.000 0.231 395 R C -0.412 175.876 176.300 -0.020 0.000 1.136 395 R CA 1.102 57.149 56.100 -0.089 0.000 0.948 395 R CB 0.271 30.526 30.300 -0.074 0.000 0.845 395 R HN 0.349 nan 8.270 nan 0.000 0.430 396 K N 0.632 121.015 120.400 -0.028 0.000 2.483 396 K HA 0.117 4.426 4.320 -0.018 0.000 0.256 396 K C -1.549 175.057 176.600 0.009 0.000 0.961 396 K CA -0.445 55.865 56.287 0.039 0.000 0.873 396 K CB 1.044 33.560 32.500 0.027 0.000 1.107 396 K HN 0.082 nan 8.250 nan 0.000 0.432 397 W N 4.368 125.632 121.300 -0.060 0.000 2.356 397 W HA 0.204 4.853 4.660 -0.020 0.000 0.311 397 W C -1.564 174.848 176.519 -0.178 0.000 1.328 397 W CA -1.111 56.108 57.345 -0.210 0.000 1.251 397 W CB 0.042 29.403 29.460 -0.165 0.000 1.280 397 W HN 0.373 nan 8.180 nan 0.000 0.524 398 P HA 0.073 nan 4.420 nan 0.000 0.274 398 P C 0.891 178.220 177.300 0.049 0.000 1.231 398 P CA -0.371 62.722 63.100 -0.010 0.000 0.790 398 P CB 1.000 32.668 31.700 -0.053 0.000 0.951 399 K N 1.402 121.819 120.400 0.028 0.000 2.020 399 K HA -0.227 4.082 4.320 -0.018 0.000 0.212 399 K C 1.851 178.561 176.600 0.183 0.000 1.050 399 K CA 2.001 58.314 56.287 0.042 0.000 0.929 399 K CB -0.664 31.745 32.500 -0.151 0.000 0.714 399 K HN 0.536 nan 8.250 nan 0.000 0.443 400 A N 1.169 124.044 122.820 0.092 0.000 1.972 400 A HA -0.163 4.146 4.320 -0.018 0.000 0.219 400 A C 1.794 179.372 177.584 -0.010 0.000 1.169 400 A CA 1.514 53.578 52.037 0.044 0.000 0.635 400 A CB -0.270 18.651 19.000 -0.132 0.000 0.810 400 A HN 0.272 nan 8.150 nan 0.000 0.446 401 E N -0.500 119.706 120.200 0.010 0.000 2.216 401 E HA -0.060 4.279 4.350 -0.018 0.000 0.192 401 E C 2.065 178.754 176.600 0.148 0.000 0.988 401 E CA 1.323 57.755 56.400 0.052 0.000 0.834 401 E CB -0.798 28.885 29.700 -0.029 0.000 0.772 401 E HN 0.582 nan 8.360 nan 0.000 0.479 402 T N 1.358 116.003 114.554 0.152 0.000 2.708 402 T HA -0.138 4.201 4.350 -0.018 0.000 0.266 402 T C 1.940 176.602 174.700 -0.063 0.000 1.037 402 T CA 1.678 63.783 62.100 0.008 0.000 1.146 402 T CB -0.204 68.738 68.868 0.125 0.000 0.865 402 T HN 0.273 nan 8.240 nan 0.000 0.435 403 A N 1.845 124.684 122.820 0.031 0.000 1.858 403 A HA -0.139 4.170 4.320 -0.018 0.000 0.216 403 A C 2.664 180.033 177.584 -0.358 0.000 1.190 403 A CA 2.457 54.455 52.037 -0.065 0.000 0.617 403 A CB -1.419 17.704 19.000 0.205 0.000 0.827 403 A HN 0.633 nan 8.150 nan 0.000 0.443 404 T N -1.747 112.553 114.554 -0.423 0.000 2.833 404 T HA -0.145 4.194 4.350 -0.018 0.000 0.269 404 T C 1.763 176.200 174.700 -0.438 0.000 1.054 404 T CA 1.505 63.173 62.100 -0.720 0.000 1.135 404 T CB -0.514 68.156 68.868 -0.330 0.000 0.869 404 T HN 0.227 nan 8.240 nan 0.000 0.466 405 L N 1.912 123.019 121.223 -0.195 0.000 2.017 405 L HA 0.210 4.539 4.340 -0.018 0.000 0.208 405 L C 2.889 179.666 176.870 -0.155 0.000 1.073 405 L CA 1.933 56.712 54.840 -0.102 0.000 0.745 405 L CB -1.258 40.759 42.059 -0.069 0.000 0.894 405 L HN 0.345 nan 8.230 nan 0.000 0.432 406 A N -0.717 121.988 122.820 -0.191 0.000 1.933 406 A HA -0.231 4.078 4.320 -0.018 0.000 0.218 406 A C 1.964 179.529 177.584 -0.032 0.000 1.175 406 A CA 1.795 53.755 52.037 -0.129 0.000 0.628 406 A CB -1.132 17.775 19.000 -0.155 0.000 0.814 406 A HN 0.784 nan 8.150 nan 0.000 0.444 407 Y N -2.948 117.331 120.300 -0.034 0.000 2.493 407 Y HA 0.477 5.016 4.550 -0.020 0.000 0.275 407 Y C 1.081 176.930 175.900 -0.085 0.000 1.183 407 Y CA -0.010 58.080 58.100 -0.017 0.000 1.258 407 Y CB -0.439 38.048 38.460 0.046 0.000 1.108 407 Y HN 0.393 nan 8.280 nan 0.000 0.521 408 G N 0.113 108.849 108.800 -0.108 0.000 2.141 408 G HA2 -0.341 3.608 3.960 -0.018 0.000 0.242 408 G HA3 -0.341 3.608 3.960 -0.018 0.000 0.242 408 G C -0.077 174.581 174.900 -0.404 0.000 0.982 408 G CA 0.514 45.478 45.100 -0.227 0.000 0.662 408 G HN 0.534 nan 8.290 nan 0.000 0.527 409 Y N -0.195 120.084 120.300 -0.036 0.000 2.444 409 Y HA 0.400 4.937 4.550 -0.021 0.000 0.249 409 Y C 2.418 178.305 175.900 -0.022 0.000 1.134 409 Y CA 0.565 58.670 58.100 0.009 0.000 1.261 409 Y CB 0.710 39.219 38.460 0.083 0.000 1.143 409 Y HN 0.260 nan 8.280 nan 0.000 0.523 410 G N 0.592 109.411 108.800 0.032 0.000 3.233 410 G HA2 0.336 4.285 3.960 -0.018 0.000 0.227 410 G HA3 0.336 4.285 3.960 -0.018 0.000 0.227 410 G C 0.172 175.125 174.900 0.089 0.000 1.175 410 G CA 0.090 45.230 45.100 0.067 0.000 0.781 410 G HN 0.263 nan 8.290 nan 0.000 0.542 411 L N -2.813 118.436 121.223 0.043 0.000 2.491 411 L HA 0.915 5.244 4.340 -0.018 0.000 0.254 411 L C -0.995 175.863 176.870 -0.020 0.000 1.048 411 L CA -1.089 53.764 54.840 0.021 0.000 0.855 411 L CB 2.176 44.237 42.059 0.004 0.000 1.466 411 L HN -0.073 nan 8.230 nan 0.000 0.409 412 S N 0.672 116.339 115.700 -0.055 0.000 2.571 412 S HA 0.868 5.327 4.470 -0.018 0.000 0.284 412 S C -0.600 173.881 174.600 -0.198 0.000 1.128 412 S CA -0.141 57.990 58.200 -0.113 0.000 0.970 412 S CB 1.480 64.647 63.200 -0.055 0.000 1.039 412 S HN 1.422 nan 8.310 nan 0.000 0.485 413 V N -0.534 119.150 119.914 -0.382 0.000 3.158 413 V HA 0.950 5.059 4.120 -0.018 0.000 0.311 413 V C 0.022 175.734 176.094 -0.635 0.000 1.181 413 V CA -0.494 61.556 62.300 -0.417 0.000 1.054 413 V CB 1.153 32.759 31.823 -0.363 0.000 1.085 413 V HN 1.186 nan 8.190 nan 0.000 0.446 414 T N -1.908 112.410 114.554 -0.392 0.000 2.948 414 T HA 0.752 5.091 4.350 -0.018 0.000 0.285 414 T C 1.129 175.758 174.700 -0.117 0.000 1.019 414 T CA -0.029 61.919 62.100 -0.254 0.000 1.013 414 T CB 1.544 70.360 68.868 -0.087 0.000 1.117 414 T HN 1.622 nan 8.240 nan 0.000 0.533 415 A N 0.699 123.629 122.820 0.182 0.000 1.969 415 A HA 0.073 4.382 4.320 -0.018 0.000 0.218 415 A C 2.257 179.906 177.584 0.108 0.000 1.169 415 A CA 0.819 53.008 52.037 0.254 0.000 0.635 415 A CB -0.909 18.234 19.000 0.238 0.000 0.810 415 A HN 0.820 nan 8.150 nan 0.000 0.445 416 I N -0.168 120.428 120.570 0.042 0.000 2.252 416 I HA -0.249 3.909 4.170 -0.018 0.000 0.245 416 I C 2.577 178.718 176.117 0.040 0.000 1.102 416 I CA 1.493 62.800 61.300 0.013 0.000 1.385 416 I CB -1.228 36.741 38.000 -0.052 0.000 1.064 416 I HN 0.513 nan 8.210 nan 0.000 0.414 417 Q N -0.014 119.792 119.800 0.010 0.000 2.079 417 Q HA -0.212 4.117 4.340 -0.018 0.000 0.200 417 Q C 2.252 178.277 176.000 0.043 0.000 0.974 417 Q CA 1.148 56.963 55.803 0.020 0.000 0.840 417 Q CB -0.170 28.533 28.738 -0.060 0.000 0.898 417 Q HN 0.294 nan 8.270 nan 0.000 0.430 418 L N 0.743 121.996 121.223 0.049 0.000 2.017 418 L HA -0.130 4.199 4.340 -0.018 0.000 0.208 418 L C 2.194 179.206 176.870 0.235 0.000 1.073 418 L CA 2.027 56.950 54.840 0.137 0.000 0.745 418 L CB -0.838 41.313 42.059 0.152 0.000 0.894 418 L HN 0.138 nan 8.230 nan 0.000 0.432 419 A N -1.790 121.136 122.820 0.177 0.000 1.902 419 A HA -0.290 4.019 4.320 -0.018 0.000 0.217 419 A C 2.390 180.120 177.584 0.243 0.000 1.181 419 A CA 1.771 53.928 52.037 0.199 0.000 0.623 419 A CB -1.094 17.990 19.000 0.140 0.000 0.818 419 A HN 0.703 nan 8.150 nan 0.000 0.443 420 H N -0.422 118.694 119.070 0.076 0.000 2.352 420 H HA -0.111 4.433 4.556 -0.019 0.000 0.299 420 H C 2.313 177.659 175.328 0.030 0.000 1.097 420 H CA 1.278 57.347 56.048 0.034 0.000 1.311 420 H CB 0.029 29.783 29.762 -0.014 0.000 1.377 420 H HN 0.468 nan 8.280 nan 0.000 0.504 421 A N 0.321 123.106 122.820 -0.058 0.000 1.902 421 A HA -0.194 4.115 4.320 -0.018 0.000 0.217 421 A C 2.100 179.730 177.584 0.077 0.000 1.181 421 A CA 1.308 53.229 52.037 -0.194 0.000 0.623 421 A CB -1.062 17.688 19.000 -0.416 0.000 0.818 421 A HN 0.505 nan 8.150 nan 0.000 0.443 422 Y N -0.107 120.304 120.300 0.186 0.000 2.242 422 Y HA -0.037 4.504 4.550 -0.016 0.000 0.291 422 Y C 2.869 178.789 175.900 0.033 0.000 1.137 422 Y CA 0.794 59.023 58.100 0.215 0.000 1.181 422 Y CB -0.403 38.209 38.460 0.252 0.000 0.989 422 Y HN 0.337 nan 8.280 nan 0.000 0.527 423 A N -0.070 122.839 122.820 0.148 0.000 1.933 423 A HA -0.171 4.138 4.320 -0.018 0.000 0.218 423 A C 2.434 179.966 177.584 -0.086 0.000 1.175 423 A CA 1.832 53.889 52.037 0.034 0.000 0.628 423 A CB -1.188 17.869 19.000 0.095 0.000 0.814 423 A HN 0.403 nan 8.150 nan 0.000 0.444 424 A N -0.609 122.133 122.820 -0.131 0.000 1.898 424 A HA -0.006 4.303 4.320 -0.018 0.000 0.216 424 A C 2.109 179.603 177.584 -0.150 0.000 1.181 424 A CA 1.696 53.640 52.037 -0.155 0.000 0.620 424 A CB -0.601 18.277 19.000 -0.205 0.000 0.819 424 A HN 0.629 nan 8.150 nan 0.000 0.442 425 L N -0.105 121.027 121.223 -0.151 0.000 2.017 425 L HA -0.077 4.252 4.340 -0.018 0.000 0.208 425 L C 2.670 179.292 176.870 -0.414 0.000 1.073 425 L CA 2.243 56.948 54.840 -0.226 0.000 0.745 425 L CB -0.936 40.966 42.059 -0.260 0.000 0.894 425 L HN 0.349 nan 8.230 nan 0.000 0.432 426 A N -0.704 121.717 122.820 -0.665 0.000 1.933 426 A HA -0.216 4.093 4.320 -0.018 0.000 0.218 426 A C 1.822 179.174 177.584 -0.388 0.000 1.175 426 A CA 1.553 53.027 52.037 -0.938 0.000 0.628 426 A CB -0.838 17.611 19.000 -0.918 0.000 0.814 426 A HN 0.565 nan 8.150 nan 0.000 0.444 427 N N 0.765 119.324 118.700 -0.234 0.000 2.623 427 N HA 0.114 4.843 4.740 -0.018 0.000 0.263 427 N C -0.936 174.512 175.510 -0.103 0.000 1.218 427 N CA 0.186 53.161 53.050 -0.126 0.000 0.949 427 N CB -0.624 37.814 38.487 -0.082 0.000 1.270 427 N HN 0.238 nan 8.380 nan 0.000 0.507 428 D N -0.254 120.075 120.400 -0.118 0.000 2.708 428 D HA -0.185 4.444 4.640 -0.018 0.000 0.236 428 D C 1.015 177.271 176.300 -0.073 0.000 1.146 428 D CA 1.425 55.376 54.000 -0.082 0.000 0.662 428 D CB -1.488 39.283 40.800 -0.049 0.000 1.059 428 D HN 0.581 nan 8.370 nan 0.000 0.428 429 G N -0.695 108.050 108.800 -0.092 0.000 2.159 429 G HA2 -0.386 3.563 3.960 -0.018 0.000 0.256 429 G HA3 -0.386 3.563 3.960 -0.018 0.000 0.256 429 G C 0.304 175.162 174.900 -0.070 0.000 0.977 429 G CA 0.551 45.606 45.100 -0.075 0.000 0.652 429 G HN 0.570 nan 8.290 nan 0.000 0.531 430 K N 0.967 121.325 120.400 -0.070 0.000 2.240 430 K HA 0.526 4.835 4.320 -0.018 0.000 0.271 430 K C -0.195 176.366 176.600 -0.065 0.000 1.018 430 K CA -0.133 56.120 56.287 -0.056 0.000 0.874 430 K CB 0.969 33.446 32.500 -0.038 0.000 1.098 430 K HN 0.102 nan 8.250 nan 0.000 0.458 431 S N 3.486 119.146 115.700 -0.067 0.000 2.430 431 S HA 0.256 4.715 4.470 -0.018 0.000 0.289 431 S C -0.509 174.098 174.600 0.012 0.000 1.143 431 S CA -0.736 57.420 58.200 -0.074 0.000 1.067 431 S CB 0.558 63.678 63.200 -0.134 0.000 0.964 431 S HN 0.338 nan 8.310 nan 0.000 0.485 432 V N 8.243 128.193 119.914 0.060 0.000 2.439 432 V HA 0.386 4.495 4.120 -0.018 0.000 0.282 432 V C -2.055 174.129 176.094 0.149 0.000 1.039 432 V CA -1.979 60.366 62.300 0.076 0.000 0.913 432 V CB 1.017 32.870 31.823 0.049 0.000 0.983 432 V HN 0.730 nan 8.190 nan 0.000 0.460 433 P HA 0.105 nan 4.420 nan 0.000 0.266 433 P C -0.147 177.129 177.300 -0.039 0.000 1.195 433 P CA -0.109 63.014 63.100 0.038 0.000 0.768 433 P CB 0.436 32.141 31.700 0.007 0.000 0.838 434 L N 1.926 123.023 121.223 -0.209 0.000 2.485 434 L HA 0.199 4.528 4.340 -0.018 0.000 0.275 434 L C 0.838 177.647 176.870 -0.103 0.000 1.207 434 L CA 0.842 55.541 54.840 -0.235 0.000 0.855 434 L CB 0.342 42.162 42.059 -0.399 0.000 1.114 434 L HN 0.414 nan 8.230 nan 0.000 0.485 435 S N 3.013 118.676 115.700 -0.062 0.000 2.548 435 S HA 0.405 4.864 4.470 -0.018 0.000 0.276 435 S C 0.276 174.869 174.600 -0.011 0.000 1.129 435 S CA -0.739 57.449 58.200 -0.021 0.000 0.931 435 S CB 1.487 64.676 63.200 -0.018 0.000 1.068 435 S HN 0.595 nan 8.310 nan 0.000 0.480 436 M N 2.832 122.452 119.600 0.033 0.000 2.441 436 M HA 0.160 4.629 4.480 -0.018 0.000 0.244 436 M C 0.739 177.031 176.300 -0.015 0.000 1.122 436 M CA 0.477 55.806 55.300 0.047 0.000 1.041 436 M CB -0.390 32.324 32.600 0.191 0.000 1.438 436 M HN 0.853 nan 8.290 nan 0.000 0.484 437 T N -1.660 112.860 114.554 -0.055 0.000 2.940 437 T HA 0.500 4.839 4.350 -0.018 0.000 0.288 437 T C 0.096 174.739 174.700 -0.096 0.000 1.033 437 T CA -0.899 61.113 62.100 -0.146 0.000 1.033 437 T CB 2.183 70.895 68.868 -0.259 0.000 1.079 437 T HN 0.220 nan 8.240 nan 0.000 0.496 438 R N 1.207 121.646 120.500 -0.101 0.000 2.538 438 R HA 0.292 4.621 4.340 -0.018 0.000 0.282 438 R C -0.880 175.387 176.300 -0.055 0.000 1.009 438 R CA -0.160 55.901 56.100 -0.065 0.000 1.063 438 R CB -0.041 30.224 30.300 -0.059 0.000 0.945 438 R HN 0.569 nan 8.270 nan 0.000 0.414 439 V N 6.069 125.962 119.914 -0.035 0.000 2.333 439 V HA 0.072 4.181 4.120 -0.018 0.000 0.274 439 V C 0.229 176.312 176.094 -0.018 0.000 1.028 439 V CA -0.342 61.943 62.300 -0.026 0.000 0.851 439 V CB 1.349 33.162 31.823 -0.017 0.000 1.000 439 V HN 0.874 nan 8.190 nan 0.000 0.456 440 D N 2.979 123.369 120.400 -0.017 0.000 2.214 440 D HA 0.037 4.666 4.640 -0.018 0.000 0.217 440 D C 1.205 177.502 176.300 -0.004 0.000 0.973 440 D CA 0.707 54.702 54.000 -0.009 0.000 0.880 440 D CB 0.322 41.117 40.800 -0.008 0.000 1.031 440 D HN 0.366 nan 8.370 nan 0.000 0.468 441 R N 1.633 122.131 120.500 -0.004 0.000 2.215 441 R HA 0.326 4.655 4.340 -0.018 0.000 0.337 441 R C -0.965 175.334 176.300 -0.002 0.000 1.010 441 R CA -0.286 55.814 56.100 -0.001 0.000 0.871 441 R CB 0.692 30.993 30.300 0.001 0.000 1.134 441 R HN -0.194 nan 8.270 nan 0.000 0.477 442 V N 7.333 127.248 119.914 0.001 0.000 2.521 442 V HA 0.126 4.235 4.120 -0.018 0.000 0.286 442 V C -1.620 174.476 176.094 0.003 0.000 1.034 442 V CA -1.151 61.150 62.300 0.002 0.000 1.045 442 V CB 0.673 32.499 31.823 0.004 0.000 0.974 442 V HN 0.773 nan 8.190 nan 0.000 0.480 443 P HA 0.149 nan 4.420 nan 0.000 0.270 443 P C 0.592 177.895 177.300 0.006 0.000 1.223 443 P CA -0.376 62.726 63.100 0.004 0.000 0.785 443 P CB 0.570 32.273 31.700 0.005 0.000 0.923 444 D N 0.159 120.562 120.400 0.004 0.000 2.158 444 D HA -0.047 4.582 4.640 -0.018 0.000 0.197 444 D C 1.110 177.411 176.300 0.003 0.000 0.995 444 D CA 2.164 56.166 54.000 0.003 0.000 0.846 444 D CB -0.611 40.190 40.800 0.002 0.000 0.941 444 D HN 0.697 nan 8.370 nan 0.000 0.456 445 G N -1.003 107.800 108.800 0.006 0.000 2.733 445 G HA2 -0.130 3.819 3.960 -0.018 0.000 0.686 445 G HA3 -0.130 3.819 3.960 -0.018 0.000 0.686 445 G C -0.671 174.228 174.900 -0.002 0.000 1.373 445 G CA -0.346 44.758 45.100 0.006 0.000 0.838 445 G HN 0.215 nan 8.290 nan 0.000 0.588 446 V N 1.387 121.296 119.914 -0.008 0.000 2.487 446 V HA 0.545 4.654 4.120 -0.018 0.000 0.298 446 V C 0.418 176.495 176.094 -0.028 0.000 1.028 446 V CA -0.619 61.672 62.300 -0.016 0.000 0.860 446 V CB 1.763 33.578 31.823 -0.015 0.000 0.991 446 V HN 0.965 nan 8.190 nan 0.000 0.427 447 Q N 2.864 122.648 119.800 -0.025 0.000 2.300 447 Q HA 0.171 4.500 4.340 -0.018 0.000 0.262 447 Q C 0.570 176.549 176.000 -0.036 0.000 1.109 447 Q CA 0.259 56.044 55.803 -0.031 0.000 0.905 447 Q CB 1.120 29.845 28.738 -0.023 0.000 1.280 447 Q HN 0.797 nan 8.270 nan 0.000 0.426 448 V N 2.021 121.905 119.914 -0.050 0.000 3.125 448 V HA 0.367 4.476 4.120 -0.018 0.000 0.249 448 V C 0.619 176.685 176.094 -0.047 0.000 1.113 448 V CA 0.465 62.730 62.300 -0.058 0.000 1.106 448 V CB 0.003 31.773 31.823 -0.088 0.000 0.768 448 V HN 0.543 nan 8.190 nan 0.000 0.468 449 I N 1.624 122.169 120.570 -0.041 0.000 2.608 449 I HA 0.462 4.621 4.170 -0.018 0.000 0.295 449 I C 0.299 176.398 176.117 -0.030 0.000 1.049 449 I CA -0.622 60.660 61.300 -0.030 0.000 1.063 449 I CB 2.234 40.218 38.000 -0.026 0.000 1.248 449 I HN 0.220 nan 8.210 nan 0.000 0.424 450 S N 6.396 122.083 115.700 -0.022 0.000 2.558 450 S HA 0.155 4.614 4.470 -0.018 0.000 0.288 450 S C -1.548 173.038 174.600 -0.023 0.000 1.318 450 S CA -0.664 57.525 58.200 -0.018 0.000 1.056 450 S CB 0.648 63.842 63.200 -0.011 0.000 0.853 450 S HN 0.506 nan 8.310 nan 0.000 0.505 451 P HA -0.107 nan 4.420 nan 0.000 0.218 451 P C 1.278 178.565 177.300 -0.020 0.000 1.149 451 P CA 1.387 64.472 63.100 -0.025 0.000 0.817 451 P CB 0.040 31.728 31.700 -0.020 0.000 0.785 452 E N 0.615 120.807 120.200 -0.014 0.000 2.051 452 E HA -0.122 4.217 4.350 -0.018 0.000 0.192 452 E C 1.871 178.464 176.600 -0.011 0.000 0.991 452 E CA 1.301 57.695 56.400 -0.009 0.000 0.799 452 E CB -1.250 28.448 29.700 -0.004 0.000 0.748 452 E HN -0.051 nan 8.360 nan 0.000 0.449 453 V N 1.185 121.091 119.914 -0.015 0.000 2.270 453 V HA -0.237 3.872 4.120 -0.018 0.000 0.245 453 V C 2.499 178.572 176.094 -0.035 0.000 1.043 453 V CA 1.877 64.165 62.300 -0.020 0.000 1.014 453 V CB -1.163 30.649 31.823 -0.018 0.000 0.645 453 V HN 0.499 nan 8.190 nan 0.000 0.447 454 A N -0.449 122.345 122.820 -0.043 0.000 1.892 454 A HA -0.296 4.013 4.320 -0.018 0.000 0.218 454 A C 2.577 180.135 177.584 -0.045 0.000 1.188 454 A CA 2.548 54.547 52.037 -0.063 0.000 0.631 454 A CB -0.974 17.982 19.000 -0.073 0.000 0.822 454 A HN 0.497 nan 8.150 nan 0.000 0.447 455 S N -1.192 114.492 115.700 -0.027 0.000 2.370 455 S HA -0.157 4.302 4.470 -0.018 0.000 0.226 455 S C 2.062 176.664 174.600 0.004 0.000 1.033 455 S CA 2.289 60.485 58.200 -0.006 0.000 1.011 455 S CB -0.632 62.565 63.200 -0.004 0.000 0.852 455 S HN 0.649 nan 8.310 nan 0.000 0.457 456 T N 1.529 116.080 114.554 -0.005 0.000 2.737 456 T HA -0.032 4.307 4.350 -0.018 0.000 0.265 456 T C 1.852 176.546 174.700 -0.009 0.000 1.038 456 T CA 1.466 63.563 62.100 -0.004 0.000 1.144 456 T CB -0.497 68.369 68.868 -0.004 0.000 0.866 456 T HN 0.277 nan 8.240 nan 0.000 0.434 457 V N 1.674 121.571 119.914 -0.028 0.000 2.407 457 V HA -0.218 3.891 4.120 -0.018 0.000 0.248 457 V C 2.596 178.695 176.094 0.010 0.000 1.055 457 V CA 1.601 63.871 62.300 -0.050 0.000 1.049 457 V CB -0.750 30.999 31.823 -0.123 0.000 0.662 457 V HN 0.515 nan 8.190 nan 0.000 0.455 458 Q N 0.159 120.002 119.800 0.071 0.000 2.061 458 Q HA -0.153 4.176 4.340 -0.018 0.000 0.204 458 Q C 2.437 178.511 176.000 0.123 0.000 0.984 458 Q CA 1.798 57.734 55.803 0.222 0.000 0.846 458 Q CB -0.627 28.245 28.738 0.222 0.000 0.902 458 Q HN 0.710 nan 8.270 nan 0.000 0.421 459 G N 0.729 109.562 108.800 0.056 0.000 2.440 459 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.218 459 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.218 459 G C 1.379 176.278 174.900 -0.001 0.000 1.154 459 G CA 0.982 46.093 45.100 0.017 0.000 0.767 459 G HN 0.194 nan 8.290 nan 0.000 0.552 460 M N -0.120 119.476 119.600 -0.006 0.000 2.117 460 M HA 0.094 4.563 4.480 -0.018 0.000 0.262 460 M C 2.537 178.818 176.300 -0.031 0.000 1.065 460 M CA 1.025 56.312 55.300 -0.021 0.000 1.114 460 M CB -0.362 32.217 32.600 -0.035 0.000 1.361 460 M HN 0.114 nan 8.290 nan 0.000 0.408 461 L N -0.337 120.865 121.223 -0.035 0.000 2.201 461 L HA -0.209 4.120 4.340 -0.018 0.000 0.212 461 L C 2.645 179.463 176.870 -0.086 0.000 1.105 461 L CA 1.147 55.943 54.840 -0.073 0.000 0.775 461 L CB -0.625 41.383 42.059 -0.085 0.000 0.913 461 L HN 0.447 nan 8.230 nan 0.000 0.440 462 Q N -0.369 119.395 119.800 -0.059 0.000 2.079 462 Q HA -0.222 4.107 4.340 -0.018 0.000 0.200 462 Q C 2.266 178.260 176.000 -0.010 0.000 0.974 462 Q CA 1.260 57.039 55.803 -0.040 0.000 0.840 462 Q CB 0.140 28.854 28.738 -0.040 0.000 0.898 462 Q HN 0.462 nan 8.270 nan 0.000 0.430 463 Q N -0.335 119.457 119.800 -0.013 0.000 2.124 463 Q HA -0.115 4.214 4.340 -0.018 0.000 0.202 463 Q C 2.217 178.223 176.000 0.011 0.000 0.977 463 Q CA 1.121 56.926 55.803 0.002 0.000 0.850 463 Q CB -0.148 28.589 28.738 -0.003 0.000 0.901 463 Q HN 0.300 nan 8.270 nan 0.000 0.429 464 V N 0.335 120.246 119.914 -0.005 0.000 2.332 464 V HA -0.227 3.882 4.120 -0.018 0.000 0.248 464 V C 2.419 178.532 176.094 0.032 0.000 1.055 464 V CA 1.515 63.815 62.300 0.002 0.000 1.038 464 V CB -0.562 31.243 31.823 -0.030 0.000 0.651 464 V HN 0.107 nan 8.190 nan 0.000 0.450 465 V N -0.459 119.479 119.914 0.039 0.000 2.407 465 V HA -0.157 3.952 4.120 -0.018 0.000 0.245 465 V C 2.222 178.368 176.094 0.086 0.000 1.041 465 V CA 1.891 64.232 62.300 0.069 0.000 1.040 465 V CB -0.423 31.450 31.823 0.082 0.000 0.671 465 V HN 0.586 nan 8.190 nan 0.000 0.455 466 E N -0.061 120.187 120.200 0.080 0.000 2.364 466 E HA 0.283 4.622 4.350 -0.018 0.000 0.196 466 E C 1.000 177.645 176.600 0.075 0.000 0.990 466 E CA 0.393 56.848 56.400 0.092 0.000 0.886 466 E CB 0.156 29.920 29.700 0.107 0.000 0.866 466 E HN 0.572 nan 8.360 nan 0.000 0.493 467 A N 1.429 124.284 122.820 0.058 0.000 2.366 467 A HA 0.028 4.337 4.320 -0.018 0.000 0.249 467 A C 0.310 177.928 177.584 0.057 0.000 1.084 467 A CA -0.297 51.768 52.037 0.047 0.000 0.794 467 A CB 0.380 19.400 19.000 0.034 0.000 1.034 467 A HN 0.052 nan 8.150 nan 0.000 0.491 468 Q N -0.069 119.755 119.800 0.041 0.000 2.263 468 Q HA 0.266 4.595 4.340 -0.018 0.000 0.289 468 Q C 1.192 177.224 176.000 0.052 0.000 1.061 468 Q CA 1.678 57.502 55.803 0.035 0.000 0.927 468 Q CB 0.401 29.149 28.738 0.017 0.000 1.154 468 Q HN 1.691 nan 8.270 nan 0.000 0.378 469 G N 2.786 111.632 108.800 0.077 0.000 2.176 469 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.253 469 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.253 469 G C 0.442 175.407 174.900 0.110 0.000 0.979 469 G CA 0.007 45.164 45.100 0.095 0.000 0.641 469 G HN 0.885 nan 8.290 nan 0.000 0.530 470 G N -0.862 108.008 108.800 0.116 0.000 2.588 470 G HA2 0.526 4.475 3.960 -0.018 0.000 0.278 470 G HA3 0.526 4.475 3.960 -0.018 0.000 0.278 470 G C 0.584 175.540 174.900 0.093 0.000 1.307 470 G CA 0.186 45.342 45.100 0.093 0.000 1.016 470 G HN 0.943 nan 8.290 nan 0.000 0.503 471 V N 1.898 121.831 119.914 0.032 0.000 2.054 471 V HA 0.042 4.151 4.120 -0.018 0.000 0.243 471 V C 1.309 177.338 176.094 -0.107 0.000 1.480 471 V CA 0.087 62.339 62.300 -0.081 0.000 1.440 471 V CB -1.698 30.131 31.823 0.010 0.000 1.489 471 V HN 0.626 nan 8.190 nan 0.000 0.502 472 F N 1.550 121.481 119.950 -0.031 0.000 2.202 472 F HA -0.137 4.380 4.527 -0.016 0.000 0.301 472 F C 2.097 177.867 175.800 -0.049 0.000 1.082 472 F CA 1.119 59.100 58.000 -0.032 0.000 1.313 472 F CB -0.515 38.464 39.000 -0.035 0.000 1.024 472 F HN 0.187 nan 8.300 nan 0.000 0.495 473 R N 0.726 120.965 120.500 -0.434 0.000 2.237 473 R HA 0.083 4.412 4.340 -0.018 0.000 0.219 473 R C 2.257 178.441 176.300 -0.195 0.000 1.080 473 R CA 0.726 56.670 56.100 -0.259 0.000 0.995 473 R CB -0.452 29.619 30.300 -0.382 0.000 0.875 473 R HN 0.478 nan 8.270 nan 0.000 0.462 474 A N 0.608 123.273 122.820 -0.258 0.000 2.169 474 A HA -0.017 4.292 4.320 -0.018 0.000 0.212 474 A C 0.595 178.192 177.584 0.021 0.000 1.153 474 A CA 0.040 51.909 52.037 -0.280 0.000 0.756 474 A CB 0.054 18.639 19.000 -0.692 0.000 0.813 474 A HN 0.262 nan 8.150 nan 0.000 0.471 475 Q N 0.227 120.052 119.800 0.042 0.000 2.286 475 Q HA 0.244 4.573 4.340 -0.018 0.000 0.290 475 Q C -0.931 175.122 176.000 0.088 0.000 1.049 475 Q CA 0.071 55.933 55.803 0.099 0.000 0.923 475 Q CB 0.915 29.716 28.738 0.106 0.000 1.183 475 Q HN 0.218 nan 8.270 nan 0.000 0.383 476 V N 6.645 126.624 119.914 0.108 0.000 2.350 476 V HA 0.239 4.348 4.120 -0.018 0.000 0.276 476 V C -1.959 174.206 176.094 0.118 0.000 1.028 476 V CA -1.829 60.523 62.300 0.086 0.000 0.860 476 V CB 1.035 32.895 31.823 0.062 0.000 0.990 476 V HN 0.732 nan 8.190 nan 0.000 0.453 477 P HA 0.182 nan 4.420 nan 0.000 0.267 477 P C 0.929 178.260 177.300 0.051 0.000 1.209 477 P CA 1.135 64.266 63.100 0.052 0.000 0.763 477 P CB 0.955 32.673 31.700 0.031 0.000 0.816 478 G N 2.066 110.826 108.800 -0.067 0.000 2.241 478 G HA2 -0.222 3.727 3.960 -0.018 0.000 0.244 478 G HA3 -0.222 3.727 3.960 -0.018 0.000 0.244 478 G C -0.408 174.211 174.900 -0.469 0.000 0.998 478 G CA -0.208 44.721 45.100 -0.285 0.000 0.621 478 G HN 0.519 nan 8.290 nan 0.000 0.519 479 Y N 0.090 120.345 120.300 -0.076 0.000 2.605 479 Y HA 0.739 5.278 4.550 -0.018 0.000 0.343 479 Y C 0.321 176.186 175.900 -0.059 0.000 1.036 479 Y CA -1.228 56.832 58.100 -0.067 0.000 1.065 479 Y CB 1.198 39.658 38.460 -0.000 0.000 1.288 479 Y HN 0.103 nan 8.280 nan 0.000 0.481 480 H N 1.024 120.227 119.070 0.221 0.000 2.580 480 H HA 0.704 5.248 4.556 -0.019 0.000 0.322 480 H C -0.650 174.769 175.328 0.152 0.000 1.082 480 H CA -0.333 55.802 56.048 0.146 0.000 1.383 480 H CB 1.242 31.074 29.762 0.117 0.000 1.450 480 H HN 0.780 nan 8.280 nan 0.000 0.505 481 A N 2.183 125.155 122.820 0.253 0.000 2.413 481 A HA 0.799 5.108 4.320 -0.018 0.000 0.307 481 A C -0.888 176.733 177.584 0.062 0.000 1.087 481 A CA -0.381 51.768 52.037 0.187 0.000 0.750 481 A CB 1.501 20.674 19.000 0.288 0.000 1.296 481 A HN 0.733 nan 8.150 nan 0.000 0.423 482 A N 0.101 122.833 122.820 -0.146 0.000 2.414 482 A HA 0.973 5.282 4.320 -0.018 0.000 0.306 482 A C 0.005 177.316 177.584 -0.456 0.000 1.054 482 A CA 0.004 51.801 52.037 -0.400 0.000 0.724 482 A CB 1.561 20.052 19.000 -0.849 0.000 1.267 482 A HN 2.506 nan 8.150 nan 0.000 0.418 483 G N 0.144 108.754 108.800 -0.316 0.000 2.441 483 G HA2 0.555 4.504 3.960 -0.018 0.000 0.294 483 G HA3 0.555 4.504 3.960 -0.018 0.000 0.294 483 G C -1.771 172.835 174.900 -0.491 0.000 1.393 483 G CA -0.520 44.297 45.100 -0.471 0.000 0.796 483 G HN 0.926 nan 8.290 nan 0.000 0.494 484 K N -0.175 119.650 120.400 -0.958 0.000 2.525 484 K HA 0.683 4.992 4.320 -0.018 0.000 0.254 484 K C -0.005 176.090 176.600 -0.842 0.000 0.934 484 K CA -0.170 55.757 56.287 -0.601 0.000 0.802 484 K CB 1.856 34.212 32.500 -0.239 0.000 1.295 484 K HN 1.053 nan 8.250 nan 0.000 0.433 485 S N 1.352 116.838 115.700 -0.357 0.000 2.713 485 S HA 0.930 5.389 4.470 -0.018 0.000 0.283 485 S C 0.107 174.648 174.600 -0.098 0.000 1.161 485 S CA -0.185 57.929 58.200 -0.144 0.000 0.999 485 S CB 1.548 64.826 63.200 0.130 0.000 1.039 485 S HN 0.843 nan 8.310 nan 0.000 0.548 486 G N -0.323 108.454 108.800 -0.037 0.000 2.646 486 G HA2 0.588 4.537 3.960 -0.018 0.000 0.291 486 G HA3 0.588 4.537 3.960 -0.018 0.000 0.291 486 G C -1.517 173.403 174.900 0.034 0.000 1.445 486 G CA -0.692 44.404 45.100 -0.007 0.000 0.814 486 G HN 0.807 nan 8.290 nan 0.000 0.495 487 T N 0.013 114.608 114.554 0.068 0.000 2.876 487 T HA 0.691 5.030 4.350 -0.018 0.000 0.289 487 T C -0.289 174.541 174.700 0.216 0.000 1.014 487 T CA -0.053 62.112 62.100 0.109 0.000 0.986 487 T CB 1.803 70.663 68.868 -0.014 0.000 1.021 487 T HN 1.273 nan 8.240 nan 0.000 0.458 488 A N 2.909 125.874 122.820 0.242 0.000 2.399 488 A HA 0.537 4.846 4.320 -0.018 0.000 0.327 488 A C 0.199 177.976 177.584 0.322 0.000 1.367 488 A CA -0.674 51.552 52.037 0.316 0.000 0.842 488 A CB 0.278 19.406 19.000 0.213 0.000 1.142 488 A HN 0.755 nan 8.150 nan 0.000 0.495 489 R N 2.489 123.196 120.500 0.344 0.000 2.402 489 R HA 0.074 4.403 4.340 -0.018 0.000 0.331 489 R C 0.297 176.708 176.300 0.185 0.000 1.040 489 R CA 0.330 56.551 56.100 0.202 0.000 0.980 489 R CB 0.158 30.486 30.300 0.046 0.000 0.967 489 R HN 0.767 nan 8.270 nan 0.000 0.440 502 A N 1.063 123.929 122.820 0.076 0.000 2.306 502 A HA 0.733 5.042 4.320 -0.018 0.000 0.314 502 A C -1.226 176.430 177.584 0.121 0.000 1.164 502 A CA -0.150 51.907 52.037 0.032 0.000 0.822 502 A CB 0.097 19.095 19.000 -0.004 0.000 1.130 502 A HN 0.587 nan 8.150 nan 0.000 0.496 503 Y N -0.468 119.834 120.300 0.004 0.000 2.670 503 Y HA 0.783 5.337 4.550 0.006 0.000 0.334 503 Y C -0.681 175.212 175.900 -0.012 0.000 1.185 503 Y CA -1.366 56.740 58.100 0.011 0.000 1.053 503 Y CB 1.107 39.575 38.460 0.013 0.000 1.298 503 Y HN 0.595 nan 8.280 nan 0.000 0.459 504 R N 1.114 121.706 120.500 0.154 0.000 2.514 504 R HA 0.563 4.891 4.340 -0.018 0.000 0.301 504 R C -0.947 175.452 176.300 0.165 0.000 0.962 504 R CA -1.059 55.044 56.100 0.004 0.000 0.882 504 R CB 2.035 32.250 30.300 -0.143 0.000 1.143 504 R HN 0.768 nan 8.270 nan 0.000 0.452 505 S N 4.026 119.790 115.700 0.105 0.000 2.475 505 S HA 0.474 4.932 4.470 -0.018 0.000 0.281 505 S C -0.411 174.206 174.600 0.028 0.000 1.198 505 S CA -0.629 57.656 58.200 0.141 0.000 1.063 505 S CB 0.250 63.541 63.200 0.151 0.000 0.972 505 S HN 0.386 nan 8.310 nan 0.000 0.486 506 L N 4.438 125.677 121.223 0.027 0.000 2.341 506 L HA 0.747 5.076 4.340 -0.018 0.000 0.267 506 L C -0.929 175.966 176.870 0.041 0.000 1.009 506 L CA -0.927 53.906 54.840 -0.011 0.000 0.819 506 L CB 1.747 43.779 42.059 -0.045 0.000 1.323 506 L HN 0.673 nan 8.230 nan 0.000 0.425 507 F N 1.379 121.257 119.950 -0.120 0.000 2.588 507 F HA 0.774 5.289 4.527 -0.021 0.000 0.314 507 F C -0.940 174.697 175.800 -0.271 0.000 1.134 507 F CA -0.397 57.476 58.000 -0.211 0.000 0.961 507 F CB 1.812 40.680 39.000 -0.220 0.000 1.239 507 F HN 0.492 nan 8.300 nan 0.000 0.448 508 A N 3.617 125.814 122.820 -1.040 0.000 2.374 508 A HA 0.954 5.263 4.320 -0.018 0.000 0.305 508 A C -0.699 176.215 177.584 -1.117 0.000 1.053 508 A CA -0.025 51.450 52.037 -0.935 0.000 0.726 508 A CB 1.383 19.609 19.000 -1.291 0.000 1.229 508 A HN 1.412 nan 8.150 nan 0.000 0.431 509 G N 0.015 108.534 108.800 -0.470 0.000 2.554 509 G HA2 0.811 4.760 3.960 -0.018 0.000 0.306 509 G HA3 0.811 4.760 3.960 -0.018 0.000 0.306 509 G C -1.231 173.931 174.900 0.436 0.000 1.320 509 G CA 0.069 45.081 45.100 -0.146 0.000 0.800 509 G HN 1.812 nan 8.290 nan 0.000 0.481 510 F N -2.418 117.781 119.950 0.415 0.000 2.713 510 F HA 0.952 5.468 4.527 -0.018 0.000 0.311 510 F C -0.307 175.660 175.800 0.278 0.000 1.141 510 F CA -1.053 57.138 58.000 0.318 0.000 0.939 510 F CB 1.430 40.564 39.000 0.224 0.000 1.325 510 F HN 1.500 nan 8.300 nan 0.000 0.453 511 A N 0.515 123.563 122.820 0.381 0.000 2.586 511 A HA 0.833 5.142 4.320 -0.018 0.000 0.291 511 A C -3.396 174.273 177.584 0.143 0.000 1.062 511 A CA -1.746 50.420 52.037 0.215 0.000 0.666 511 A CB 1.092 20.122 19.000 0.051 0.000 1.281 511 A HN 0.496 nan 8.150 nan 0.000 0.421 512 P HA 0.329 nan 4.420 nan 0.000 0.268 512 P C 0.846 178.308 177.300 0.270 0.000 1.204 512 P CA 0.653 63.885 63.100 0.220 0.000 0.768 512 P CB 0.934 32.800 31.700 0.276 0.000 0.842 513 A N 2.986 125.974 122.820 0.279 0.000 2.131 513 A HA -0.167 4.142 4.320 -0.018 0.000 0.220 513 A C 1.866 179.583 177.584 0.222 0.000 1.158 513 A CA 2.248 54.449 52.037 0.273 0.000 0.665 513 A CB -1.560 17.535 19.000 0.158 0.000 0.795 513 A HN 0.627 nan 8.150 nan 0.000 0.460 514 T N -3.659 111.012 114.554 0.194 0.000 2.978 514 T HA 0.045 4.384 4.350 -0.018 0.000 0.262 514 T C 0.494 175.267 174.700 0.120 0.000 1.063 514 T CA 1.136 63.320 62.100 0.139 0.000 1.140 514 T CB -0.009 68.942 68.868 0.139 0.000 0.886 514 T HN 0.286 nan 8.240 nan 0.000 0.470 515 D N 2.028 122.508 120.400 0.134 0.000 2.517 515 D HA 0.385 5.014 4.640 -0.018 0.000 0.263 515 D C -3.180 173.187 176.300 0.111 0.000 1.233 515 D CA -2.379 51.681 54.000 0.100 0.000 0.849 515 D CB 1.240 42.090 40.800 0.083 0.000 1.261 515 D HN 0.085 nan 8.370 nan 0.000 0.516 516 P HA 0.135 nan 4.420 nan 0.000 0.265 516 P C 0.583 177.934 177.300 0.085 0.000 1.193 516 P CA -0.135 63.053 63.100 0.146 0.000 0.765 516 P CB 0.967 32.737 31.700 0.118 0.000 0.823 517 R N 2.207 122.762 120.500 0.091 0.000 2.276 517 R HA 0.358 4.687 4.340 -0.018 0.000 0.195 517 R C 0.613 176.945 176.300 0.054 0.000 0.908 517 R CA 0.459 56.592 56.100 0.053 0.000 1.083 517 R CB 0.301 30.620 30.300 0.032 0.000 1.182 517 R HN 0.433 nan 8.270 nan 0.000 0.608 518 I N 0.612 121.228 120.570 0.077 0.000 2.608 518 I HA 0.445 4.604 4.170 -0.018 0.000 0.295 518 I C -0.730 175.494 176.117 0.177 0.000 1.049 518 I CA -1.019 60.330 61.300 0.081 0.000 1.063 518 I CB 2.254 40.262 38.000 0.012 0.000 1.248 518 I HN -0.056 nan 8.210 nan 0.000 0.424 519 A N 7.067 129.999 122.820 0.186 0.000 2.350 519 A HA 0.924 5.233 4.320 -0.018 0.000 0.324 519 A C -0.859 176.860 177.584 0.224 0.000 1.118 519 A CA -0.577 51.631 52.037 0.284 0.000 0.783 519 A CB 1.827 20.990 19.000 0.272 0.000 1.236 519 A HN 0.775 nan 8.150 nan 0.000 0.457 520 M N 2.405 122.175 119.600 0.284 0.000 2.433 520 M HA 0.611 5.080 4.480 -0.018 0.000 0.290 520 M C -2.163 174.262 176.300 0.209 0.000 1.173 520 M CA -0.537 54.906 55.300 0.238 0.000 0.905 520 M CB 2.184 34.933 32.600 0.250 0.000 1.692 520 M HN 0.428 nan 8.290 nan 0.000 0.462 521 V N 4.339 124.337 119.914 0.140 0.000 2.531 521 V HA 0.583 4.691 4.120 -0.018 0.000 0.301 521 V C -0.931 175.229 176.094 0.109 0.000 1.034 521 V CA -0.656 61.694 62.300 0.082 0.000 0.865 521 V CB 2.059 33.918 31.823 0.060 0.000 0.995 521 V HN 0.682 nan 8.190 nan 0.000 0.424 522 V N 5.651 125.637 119.914 0.119 0.000 2.459 522 V HA 0.586 4.695 4.120 -0.018 0.000 0.295 522 V C -0.393 175.714 176.094 0.021 0.000 1.029 522 V CA -0.611 61.745 62.300 0.093 0.000 0.874 522 V CB 1.962 33.873 31.823 0.145 0.000 0.985 522 V HN 0.577 nan 8.190 nan 0.000 0.438 523 V N 6.349 126.243 119.914 -0.033 0.000 2.483 523 V HA 0.538 4.647 4.120 -0.018 0.000 0.297 523 V C -0.432 175.602 176.094 -0.099 0.000 1.027 523 V CA -0.325 61.898 62.300 -0.129 0.000 0.855 523 V CB 1.784 33.460 31.823 -0.244 0.000 0.995 523 V HN 0.717 nan 8.190 nan 0.000 0.424 524 I N 3.614 124.127 120.570 -0.095 0.000 2.411 524 I HA 0.377 4.536 4.170 -0.018 0.000 0.284 524 I C -0.771 175.275 176.117 -0.119 0.000 1.012 524 I CA -0.371 60.881 61.300 -0.080 0.000 1.119 524 I CB 1.817 39.791 38.000 -0.043 0.000 1.261 524 I HN 0.493 nan 8.210 nan 0.000 0.448 525 D N 7.326 127.649 120.400 -0.128 0.000 2.316 525 D HA 0.145 4.774 4.640 -0.018 0.000 0.245 525 D C 0.000 176.195 176.300 -0.176 0.000 1.171 525 D CA 0.290 54.202 54.000 -0.148 0.000 0.856 525 D CB 0.643 41.377 40.800 -0.110 0.000 1.090 525 D HN 0.527 nan 8.370 nan 0.000 0.476 526 E N 2.054 122.085 120.200 -0.282 0.000 2.252 526 E HA -0.142 4.197 4.350 -0.018 0.000 0.199 526 E C -2.112 174.316 176.600 -0.288 0.000 1.352 526 E CA -0.018 56.181 56.400 -0.335 0.000 0.682 526 E CB -0.907 28.681 29.700 -0.187 0.000 1.142 526 E HN 0.440 nan 8.360 nan 0.000 0.367 527 P HA -0.038 nan 4.420 nan 0.000 0.268 527 P C 0.871 178.097 177.300 -0.123 0.000 1.485 527 P CA 0.294 63.293 63.100 -0.168 0.000 1.102 527 P CB 0.921 32.561 31.700 -0.099 0.000 1.501 528 S N 3.618 119.266 115.700 -0.086 0.000 2.382 528 S HA -0.177 4.282 4.470 -0.018 0.000 0.228 528 S C 1.453 176.051 174.600 -0.003 0.000 1.027 528 S CA 0.953 59.127 58.200 -0.044 0.000 0.991 528 S CB -0.625 62.555 63.200 -0.035 0.000 0.823 528 S HN 0.303 nan 8.310 nan 0.000 0.469 529 K N 1.563 121.965 120.400 0.003 0.000 2.486 529 K HA 0.327 4.636 4.320 -0.018 0.000 0.194 529 K C 0.563 177.191 176.600 0.047 0.000 1.033 529 K CA 0.414 56.715 56.287 0.023 0.000 1.004 529 K CB -0.092 32.419 32.500 0.018 0.000 0.798 529 K HN 0.497 nan 8.250 nan 0.000 0.495 530 A N 1.153 124.009 122.820 0.061 0.000 2.362 530 A HA 0.452 4.760 4.320 -0.018 0.000 0.276 530 A C 0.757 178.412 177.584 0.118 0.000 1.153 530 A CA -0.253 51.847 52.037 0.105 0.000 0.813 530 A CB 0.604 19.688 19.000 0.141 0.000 1.081 530 A HN 0.289 nan 8.150 nan 0.000 0.507 531 G N 0.688 109.559 108.800 0.117 0.000 3.372 531 G HA2 0.335 4.284 3.960 -0.018 0.000 0.178 531 G HA3 0.335 4.284 3.960 -0.018 0.000 0.178 531 G C -0.002 174.951 174.900 0.088 0.000 1.817 531 G CA -0.273 44.888 45.100 0.103 0.000 0.996 531 G HN 0.683 nan 8.290 nan 0.000 0.559 532 Y N -0.504 119.731 120.300 -0.110 0.000 2.397 532 Y HA 0.341 4.879 4.550 -0.021 0.000 0.335 532 Y C 0.481 176.223 175.900 -0.262 0.000 1.213 532 Y CA 0.570 58.472 58.100 -0.329 0.000 1.391 532 Y CB 0.210 38.327 38.460 -0.572 0.000 1.293 532 Y HN 0.438 nan 8.280 nan 0.000 0.557 533 F N 0.789 120.747 119.950 0.013 0.000 2.884 533 F HA -0.299 4.214 4.527 -0.023 0.000 0.294 533 F C 1.626 177.427 175.800 0.000 0.000 0.723 533 F CA 0.280 58.293 58.000 0.022 0.000 1.294 533 F CB -1.700 37.370 39.000 0.115 0.000 1.551 533 F HN 0.678 nan 8.300 nan 0.000 0.363 534 G N 0.702 109.555 108.800 0.087 0.000 2.442 534 G HA2 -0.040 3.909 3.960 -0.018 0.000 0.219 534 G HA3 -0.040 3.909 3.960 -0.018 0.000 0.219 534 G C 1.707 176.719 174.900 0.187 0.000 1.141 534 G CA 0.871 46.075 45.100 0.173 0.000 0.763 534 G HN 0.681 nan 8.290 nan 0.000 0.554 535 G N 0.710 109.506 108.800 -0.007 0.000 2.509 535 G HA2 0.041 3.990 3.960 -0.018 0.000 0.218 535 G HA3 0.041 3.990 3.960 -0.018 0.000 0.218 535 G C 1.556 176.497 174.900 0.069 0.000 1.124 535 G CA 0.983 46.086 45.100 0.005 0.000 0.776 535 G HN 0.752 nan 8.290 nan 0.000 0.547 536 L N -1.378 119.887 121.223 0.070 0.000 2.700 536 L HA 0.498 4.827 4.340 -0.018 0.000 0.234 536 L C 1.788 178.663 176.870 0.007 0.000 1.156 536 L CA 0.096 54.956 54.840 0.033 0.000 0.946 536 L CB 0.340 42.389 42.059 -0.016 0.000 1.216 536 L HN -0.147 nan 8.230 nan 0.000 0.493 537 V N -0.320 119.625 119.914 0.051 0.000 2.594 537 V HA -0.209 3.900 4.120 -0.018 0.000 0.253 537 V C 2.437 178.536 176.094 0.008 0.000 1.069 537 V CA 2.094 64.415 62.300 0.035 0.000 1.082 537 V CB -0.223 31.644 31.823 0.073 0.000 0.680 537 V HN 0.711 nan 8.190 nan 0.000 0.469 538 S N -0.621 115.094 115.700 0.025 0.000 2.446 538 S HA 0.031 4.490 4.470 -0.018 0.000 0.225 538 S C 2.162 176.738 174.600 -0.040 0.000 1.016 538 S CA 0.911 59.130 58.200 0.033 0.000 0.943 538 S CB -0.086 63.172 63.200 0.096 0.000 0.786 538 S HN 0.660 nan 8.310 nan 0.000 0.508 539 A N 2.588 125.307 122.820 -0.168 0.000 1.883 539 A HA -0.032 4.276 4.320 -0.018 0.000 0.217 539 A C -0.242 177.146 177.584 -0.326 0.000 1.186 539 A CA 1.461 53.180 52.037 -0.529 0.000 0.624 539 A CB -1.823 16.866 19.000 -0.518 0.000 0.822 539 A HN 0.371 nan 8.150 nan 0.000 0.444 540 P HA -0.074 nan 4.420 nan 0.000 0.220 540 P C 1.497 178.760 177.300 -0.060 0.000 1.148 540 P CA 1.144 64.181 63.100 -0.104 0.000 0.803 540 P CB -0.149 31.508 31.700 -0.071 0.000 0.782 541 V N -0.796 119.094 119.914 -0.040 0.000 2.358 541 V HA -0.225 3.884 4.120 -0.018 0.000 0.246 541 V C 2.178 178.280 176.094 0.013 0.000 1.047 541 V CA 1.629 63.924 62.300 -0.008 0.000 1.035 541 V CB -1.438 30.391 31.823 0.010 0.000 0.658 541 V HN 0.035 nan 8.190 nan 0.000 0.452 542 F N 1.195 121.054 119.950 -0.152 0.000 2.095 542 F HA -0.220 4.294 4.527 -0.021 0.000 0.298 542 F C 2.754 178.471 175.800 -0.138 0.000 1.104 542 F CA 1.920 59.838 58.000 -0.137 0.000 1.232 542 F CB -0.455 38.397 39.000 -0.245 0.000 0.987 542 F HN 0.105 nan 8.300 nan 0.000 0.475 543 S N 0.203 115.885 115.700 -0.030 0.000 2.359 543 S HA -0.266 4.192 4.470 -0.018 0.000 0.223 543 S C 2.092 176.610 174.600 -0.137 0.000 1.039 543 S CA 2.010 60.154 58.200 -0.092 0.000 1.042 543 S CB -0.410 62.772 63.200 -0.030 0.000 0.915 543 S HN 0.533 nan 8.310 nan 0.000 0.439 544 K N 0.159 120.505 120.400 -0.091 0.000 2.057 544 K HA -0.011 4.298 4.320 -0.018 0.000 0.206 544 K C 2.108 178.652 176.600 -0.094 0.000 1.050 544 K CA 1.487 57.732 56.287 -0.070 0.000 0.935 544 K CB -0.368 32.108 32.500 -0.039 0.000 0.715 544 K HN 0.284 nan 8.250 nan 0.000 0.439 545 V N 1.270 121.112 119.914 -0.119 0.000 2.358 545 V HA -0.224 3.885 4.120 -0.018 0.000 0.246 545 V C 2.279 178.256 176.094 -0.195 0.000 1.047 545 V CA 1.486 63.715 62.300 -0.118 0.000 1.035 545 V CB -0.345 31.433 31.823 -0.076 0.000 0.658 545 V HN 0.299 nan 8.190 nan 0.000 0.452 546 M N 1.213 120.597 119.600 -0.360 0.000 2.086 546 M HA -0.072 4.397 4.480 -0.018 0.000 0.261 546 M C 2.108 178.226 176.300 -0.304 0.000 1.067 546 M CA 2.212 57.248 55.300 -0.441 0.000 1.116 546 M CB -0.836 31.271 32.600 -0.822 0.000 1.348 546 M HN 0.250 nan 8.290 nan 0.000 0.407 547 A N -0.482 122.210 122.820 -0.214 0.000 1.883 547 A HA -0.038 4.271 4.320 -0.018 0.000 0.217 547 A C 2.375 179.919 177.584 -0.066 0.000 1.186 547 A CA 1.995 53.976 52.037 -0.094 0.000 0.624 547 A CB -1.866 17.126 19.000 -0.013 0.000 0.822 547 A HN 0.627 nan 8.150 nan 0.000 0.444 548 G N -0.823 107.938 108.800 -0.066 0.000 2.418 548 G HA2 0.033 3.982 3.960 -0.018 0.000 0.217 548 G HA3 0.033 3.982 3.960 -0.018 0.000 0.217 548 G C 1.734 176.609 174.900 -0.043 0.000 1.158 548 G CA 1.481 46.560 45.100 -0.034 0.000 0.771 548 G HN 0.812 nan 8.290 nan 0.000 0.545 549 A N 0.635 123.407 122.820 -0.081 0.000 1.873 549 A HA 0.131 4.440 4.320 -0.018 0.000 0.215 549 A C 2.433 179.964 177.584 -0.089 0.000 1.186 549 A CA 1.220 53.213 52.037 -0.075 0.000 0.616 549 A CB -0.437 18.508 19.000 -0.092 0.000 0.823 549 A HN 0.335 nan 8.150 nan 0.000 0.442 550 L N -0.979 120.144 121.223 -0.168 0.000 2.083 550 L HA -0.198 4.131 4.340 -0.018 0.000 0.209 550 L C 2.864 179.706 176.870 -0.046 0.000 1.083 550 L CA 1.462 56.173 54.840 -0.215 0.000 0.752 550 L CB -0.482 41.189 42.059 -0.646 0.000 0.899 550 L HN 0.350 nan 8.230 nan 0.000 0.433 551 R N -0.063 120.443 120.500 0.010 0.000 2.075 551 R HA -0.104 4.225 4.340 -0.018 0.000 0.232 551 R C 2.309 178.634 176.300 0.040 0.000 1.126 551 R CA 1.101 57.245 56.100 0.074 0.000 0.963 551 R CB -0.406 29.940 30.300 0.076 0.000 0.858 551 R HN 0.291 nan 8.270 nan 0.000 0.435 552 L N 0.169 121.402 121.223 0.016 0.000 2.131 552 L HA -0.113 4.216 4.340 -0.018 0.000 0.210 552 L C 2.173 179.052 176.870 0.016 0.000 1.092 552 L CA 1.178 56.028 54.840 0.017 0.000 0.759 552 L CB -0.099 41.968 42.059 0.013 0.000 0.903 552 L HN 0.216 nan 8.230 nan 0.000 0.435 553 M N -1.087 118.518 119.600 0.008 0.000 2.561 553 M HA 0.017 4.486 4.480 -0.018 0.000 0.238 553 M C 0.346 176.662 176.300 0.027 0.000 1.131 553 M CA 0.212 55.518 55.300 0.011 0.000 1.046 553 M CB 0.089 32.686 32.600 -0.004 0.000 1.532 553 M HN 0.211 nan 8.290 nan 0.000 0.497 554 N N 1.210 119.935 118.700 0.041 0.000 2.735 554 N HA -0.133 4.596 4.740 -0.018 0.000 0.248 554 N C -1.030 174.528 175.510 0.079 0.000 1.083 554 N CA 0.205 53.289 53.050 0.057 0.000 0.703 554 N CB -0.741 37.770 38.487 0.041 0.000 1.005 554 N HN 0.118 nan 8.380 nan 0.000 0.550 555 V N 1.669 121.645 119.914 0.103 0.000 2.508 555 V HA 0.207 4.316 4.120 -0.018 0.000 0.281 555 V C -1.673 174.574 176.094 0.255 0.000 1.041 555 V CA -0.786 61.599 62.300 0.143 0.000 1.016 555 V CB 1.040 32.908 31.823 0.076 0.000 0.984 555 V HN 0.085 nan 8.190 nan 0.000 0.478 556 P HA 0.264 nan 4.420 nan 0.000 0.271 556 P C -2.565 174.808 177.300 0.122 0.000 1.220 556 P CA -1.275 61.896 63.100 0.118 0.000 0.768 556 P CB -0.094 31.648 31.700 0.071 0.000 0.848 557 P HA -0.006 nan 4.420 nan 0.000 0.267 557 P C 0.253 177.476 177.300 -0.129 0.000 1.200 557 P CA 0.480 63.319 63.100 -0.435 0.000 0.772 557 P CB 0.398 31.791 31.700 -0.512 0.000 0.855 558 D N -0.111 120.251 120.400 -0.063 0.000 2.500 558 D HA 0.007 4.636 4.640 -0.018 0.000 0.217 558 D C -0.206 176.071 176.300 -0.039 0.000 1.159 558 D CA 0.244 54.272 54.000 0.047 0.000 0.828 558 D CB -0.311 40.605 40.800 0.194 0.000 1.039 558 D HN 0.121 nan 8.370 nan 0.000 0.512 559 N N 1.045 119.575 118.700 -0.283 0.000 2.706 559 N HA 0.315 5.044 4.740 -0.018 0.000 0.240 559 N C -1.516 173.826 175.510 -0.280 0.000 1.039 559 N CA -0.299 52.428 53.050 -0.537 0.000 0.888 559 N CB 0.320 38.225 38.487 -0.970 0.000 1.128 559 N HN 0.086 nan 8.380 nan 0.000 0.512 560 L N 3.030 124.160 121.223 -0.155 0.000 2.406 560 L HA 0.567 4.895 4.340 -0.018 0.000 0.272 560 L C -1.465 175.374 176.870 -0.052 0.000 0.980 560 L CA -1.543 53.236 54.840 -0.102 0.000 0.831 560 L CB 1.313 43.322 42.059 -0.084 0.000 1.253 560 L HN 0.335 nan 8.230 nan 0.000 0.406 561 P HA 0.000 nan 4.420 nan 0.000 0.216 561 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 561 P CB 0.000 31.689 31.700 -0.019 0.000 0.726