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 1d8e_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRESDIP ASV 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.792 175.800 -0.014 0.000 0.967 55 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 55 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 56 L N 1.771 123.104 121.223 0.184 0.000 2.387 56 L HA 0.480 4.820 4.340 0.000 0.000 0.259 56 L C -0.009 176.961 176.870 0.167 0.000 1.050 56 L CA -0.360 54.533 54.840 0.088 0.000 0.922 56 L CB 0.595 42.654 42.059 0.001 0.000 1.280 56 L HN 0.173 nan 8.230 nan 0.000 0.449 57 S N 2.866 118.648 115.700 0.136 0.000 2.561 57 S HA -0.030 4.440 4.470 0.000 0.000 0.294 57 S C 1.446 176.174 174.600 0.213 0.000 1.294 57 S CA -0.202 58.081 58.200 0.138 0.000 1.055 57 S CB 0.275 63.521 63.200 0.077 0.000 0.819 57 S HN 0.698 nan 8.310 nan 0.000 0.503 58 L N 3.281 124.568 121.223 0.107 0.000 2.265 58 L HA -0.053 4.287 4.340 0.000 0.000 0.215 58 L C 0.981 177.704 176.870 -0.245 0.000 1.117 58 L CA 1.974 56.718 54.840 -0.159 0.000 0.782 58 L CB -0.870 41.106 42.059 -0.139 0.000 0.914 58 L HN 0.707 nan 8.230 nan 0.000 0.441 59 D N -0.673 119.689 120.400 -0.064 0.000 2.369 59 D HA 0.018 4.658 4.640 0.000 0.000 0.211 59 D C 0.802 177.106 176.300 0.007 0.000 1.077 59 D CA 0.086 54.058 54.000 -0.046 0.000 0.842 59 D CB 0.543 41.330 40.800 -0.021 0.000 0.947 59 D HN 0.131 nan 8.370 nan 0.000 0.509 60 S N 2.035 117.772 115.700 0.061 0.000 2.549 60 S HA 0.083 4.554 4.470 0.000 0.000 0.283 60 S C -1.117 173.538 174.600 0.092 0.000 1.320 60 S CA -1.110 57.139 58.200 0.081 0.000 1.058 60 S CB 1.352 64.618 63.200 0.109 0.000 0.882 60 S HN -0.050 nan 8.310 nan 0.000 0.498 61 P HA -0.070 nan 4.420 nan 0.000 0.220 61 P C 0.971 178.309 177.300 0.062 0.000 1.148 61 P CA 1.215 64.345 63.100 0.049 0.000 0.803 61 P CB -0.427 31.289 31.700 0.027 0.000 0.782 62 T N -5.414 109.175 114.554 0.058 0.000 3.107 62 T HA 0.020 4.370 4.350 0.000 0.000 0.249 62 T C 0.604 175.335 174.700 0.052 0.000 1.096 62 T CA -0.616 61.506 62.100 0.036 0.000 1.012 62 T CB -1.225 67.641 68.868 -0.002 0.000 0.977 62 T HN 0.009 nan 8.240 nan 0.000 0.527 63 Y N 2.322 122.608 120.300 -0.024 0.000 2.811 63 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 63 Y C -0.463 175.414 175.900 -0.038 0.000 1.247 63 Y CA -0.203 57.878 58.100 -0.031 0.000 1.526 63 Y CB 0.382 38.834 38.460 -0.013 0.000 1.284 63 Y HN 0.001 nan 8.280 nan 0.000 0.586 64 V N 7.489 127.070 119.914 -0.555 0.000 2.680 64 V HA 0.264 4.384 4.120 0.000 0.000 0.309 64 V C -0.161 175.629 176.094 -0.508 0.000 1.052 64 V CA -1.330 60.755 62.300 -0.359 0.000 0.908 64 V CB 1.726 33.377 31.823 -0.287 0.000 1.001 64 V HN 0.695 nan 8.190 nan 0.000 0.431 65 L N 2.781 123.927 121.223 -0.128 0.000 2.483 65 L HA 0.102 4.442 4.340 0.000 0.000 0.276 65 L C 1.099 177.832 176.870 -0.228 0.000 1.213 65 L CA 0.065 54.887 54.840 -0.029 0.000 0.843 65 L CB 0.064 42.166 42.059 0.072 0.000 1.107 65 L HN 0.691 nan 8.230 nan 0.000 0.487 66 Y N 1.533 121.572 120.300 -0.435 0.000 2.256 66 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 66 Y C 2.476 177.969 175.900 -0.678 0.000 1.155 66 Y CA 1.549 59.147 58.100 -0.836 0.000 1.203 66 Y CB -0.356 37.179 38.460 -1.542 0.000 0.980 66 Y HN 0.548 nan 8.280 nan 0.000 0.530 67 R N -0.508 119.901 120.500 -0.152 0.000 2.189 67 R HA -0.074 4.266 4.340 0.000 0.000 0.223 67 R C 0.281 176.604 176.300 0.039 0.000 1.092 67 R CA 1.698 57.865 56.100 0.112 0.000 0.989 67 R CB -0.275 30.161 30.300 0.227 0.000 0.876 67 R HN 0.131 nan 8.270 nan 0.000 0.457 68 D N 0.663 121.039 120.400 -0.040 0.000 2.368 68 D HA 0.096 4.736 4.640 0.000 0.000 0.218 68 D C -0.295 175.961 176.300 -0.073 0.000 1.112 68 D CA 0.112 54.090 54.000 -0.037 0.000 0.834 68 D CB 0.333 41.111 40.800 -0.037 0.000 0.953 68 D HN 0.182 nan 8.370 nan 0.000 0.505 69 R N 0.443 120.882 120.500 -0.101 0.000 2.255 69 R HA 0.545 4.886 4.340 0.000 0.000 0.326 69 R C 0.926 177.252 176.300 0.042 0.000 0.986 69 R CA -0.343 55.712 56.100 -0.074 0.000 0.847 69 R CB 1.725 31.937 30.300 -0.146 0.000 1.111 69 R HN -0.103 nan 8.270 nan 0.000 0.452 70 A N 3.603 126.436 122.820 0.022 0.000 1.865 70 A HA -0.209 4.111 4.320 0.000 0.000 0.217 70 A C 1.772 179.379 177.584 0.039 0.000 1.191 70 A CA 1.600 53.656 52.037 0.031 0.000 0.623 70 A CB -0.308 18.694 19.000 0.004 0.000 0.826 70 A HN 0.858 nan 8.150 nan 0.000 0.444 71 E N -1.262 118.940 120.200 0.002 0.000 2.492 71 E HA -0.223 4.127 4.350 0.000 0.000 0.204 71 E C 0.781 177.276 176.600 -0.175 0.000 1.073 71 E CA 0.997 57.335 56.400 -0.103 0.000 0.887 71 E CB -0.471 29.127 29.700 -0.169 0.000 0.813 71 E HN 0.860 nan 8.360 nan 0.000 0.562 72 W N -0.456 120.826 121.300 -0.030 0.000 2.702 72 W HA 0.543 5.204 4.660 0.000 0.000 0.369 72 W C 2.028 178.606 176.519 0.098 0.000 0.987 72 W CA 0.079 57.445 57.345 0.035 0.000 1.702 72 W CB 0.568 30.011 29.460 -0.028 0.000 1.138 72 W HN 0.126 nan 8.180 nan 0.000 0.552 73 A N 0.969 123.930 122.820 0.233 0.000 2.024 73 A HA -0.261 4.059 4.320 0.000 0.000 0.220 73 A C 1.865 179.543 177.584 0.156 0.000 1.164 73 A CA 2.233 54.377 52.037 0.178 0.000 0.643 73 A CB -0.619 18.440 19.000 0.099 0.000 0.806 73 A HN 0.397 nan 8.150 nan 0.000 0.451 74 D N -0.483 119.993 120.400 0.127 0.000 2.348 74 D HA -0.046 4.594 4.640 0.000 0.000 0.216 74 D C 0.528 176.898 176.300 0.117 0.000 0.970 74 D CA 0.384 54.437 54.000 0.089 0.000 0.889 74 D CB -0.242 40.581 40.800 0.039 0.000 0.912 74 D HN 0.330 nan 8.370 nan 0.000 0.524 75 I N 1.452 122.149 120.570 0.211 0.000 2.392 75 I HA 0.237 4.407 4.170 0.000 0.000 0.295 75 I C -0.191 175.997 176.117 0.117 0.000 0.985 75 I CA -0.771 60.646 61.300 0.196 0.000 1.221 75 I CB 1.438 39.651 38.000 0.355 0.000 1.366 75 I HN -0.262 nan 8.210 nan 0.000 0.467 76 D N 7.146 127.550 120.400 0.006 0.000 2.317 76 D HA 0.366 5.006 4.640 0.000 0.000 0.234 76 D C -2.238 173.931 176.300 -0.220 0.000 1.112 76 D CA -1.190 52.764 54.000 -0.077 0.000 0.840 76 D CB 1.284 42.055 40.800 -0.049 0.000 1.078 76 D HN 0.179 nan 8.370 nan 0.000 0.486 77 P HA 0.013 nan 4.420 nan 0.000 0.266 77 P C -0.561 176.551 177.300 -0.313 0.000 1.195 77 P CA -0.231 62.498 63.100 -0.618 0.000 0.768 77 P CB 0.706 31.979 31.700 -0.712 0.000 0.838 78 V N 5.921 125.671 119.914 -0.274 0.000 2.350 78 V HA 0.296 4.416 4.120 0.000 0.000 0.276 78 V C -2.062 173.951 176.094 -0.134 0.000 1.028 78 V CA -1.892 60.307 62.300 -0.169 0.000 0.860 78 V CB 1.225 32.956 31.823 -0.153 0.000 0.990 78 V HN 0.531 nan 8.190 nan 0.000 0.453 79 P HA 0.186 nan 4.420 nan 0.000 0.274 79 P C -0.706 176.568 177.300 -0.043 0.000 1.237 79 P CA -0.473 62.591 63.100 -0.059 0.000 0.793 79 P CB 0.535 32.213 31.700 -0.037 0.000 0.977 80 Q N 1.877 121.661 119.800 -0.027 0.000 2.296 80 Q HA 0.077 4.417 4.340 0.000 0.000 0.262 80 Q C -0.052 175.952 176.000 0.007 0.000 0.981 80 Q CA -0.281 55.515 55.803 -0.012 0.000 0.905 80 Q CB -0.031 28.705 28.738 -0.005 0.000 1.186 80 Q HN 0.191 nan 8.270 nan 0.000 0.399 81 N N 3.847 122.549 118.700 0.002 0.000 2.819 81 N HA 0.001 4.741 4.740 0.000 0.000 0.284 81 N C -0.824 174.698 175.510 0.019 0.000 1.196 81 N CA 0.075 53.129 53.050 0.006 0.000 1.114 81 N CB 0.374 38.860 38.487 -0.002 0.000 1.437 81 N HN 0.549 nan 8.380 nan 0.000 0.518 82 D N 1.443 121.861 120.400 0.030 0.000 2.349 82 D HA 0.193 4.833 4.640 0.000 0.000 0.215 82 D C 0.902 177.216 176.300 0.024 0.000 1.016 82 D CA 0.868 54.890 54.000 0.036 0.000 0.870 82 D CB -0.119 40.713 40.800 0.053 0.000 0.917 82 D HN 0.671 nan 8.370 nan 0.000 0.524 83 G N 0.974 109.785 108.800 0.017 0.000 2.712 83 G HA2 -0.186 3.774 3.960 0.000 0.000 0.683 83 G HA3 -0.186 3.774 3.960 0.000 0.000 0.683 83 G C -1.497 173.410 174.900 0.011 0.000 1.320 83 G CA -0.320 44.787 45.100 0.012 0.000 0.847 83 G HN -0.016 nan 8.290 nan 0.000 0.553 84 P HA 0.007 nan 4.420 nan 0.000 0.215 84 P C 0.874 178.178 177.300 0.006 0.000 1.157 84 P CA 1.996 65.100 63.100 0.007 0.000 0.868 84 P CB -0.066 31.637 31.700 0.005 0.000 0.788 85 S N -0.674 115.029 115.700 0.005 0.000 2.259 85 S HA 0.521 4.991 4.470 0.000 0.000 0.181 85 S C -2.579 172.022 174.600 0.003 0.000 1.589 85 S CA -1.418 56.784 58.200 0.003 0.000 1.234 85 S CB 0.114 63.315 63.200 0.001 0.000 1.119 85 S HN -0.057 nan 8.310 nan 0.000 0.458 86 P HA 0.204 nan 4.420 nan 0.000 0.269 86 P C -0.426 176.872 177.300 -0.004 0.000 1.200 86 P CA -0.328 62.774 63.100 0.004 0.000 0.779 86 P CB 0.367 32.071 31.700 0.005 0.000 0.841 87 V N -1.640 118.271 119.914 -0.004 0.000 3.040 87 V HA 0.441 4.561 4.120 0.000 0.000 0.312 87 V C 0.441 176.524 176.094 -0.018 0.000 1.115 87 V CA -0.919 61.374 62.300 -0.011 0.000 0.998 87 V CB 1.458 33.277 31.823 -0.006 0.000 1.042 87 V HN 0.642 nan 8.190 nan 0.000 0.433 88 V N -1.551 118.346 119.914 -0.029 0.000 4.931 88 V HA -0.264 3.856 4.120 0.000 0.000 0.254 88 V C 0.331 176.386 176.094 -0.065 0.000 0.620 88 V CA 1.634 63.907 62.300 -0.044 0.000 0.715 88 V CB -2.378 29.426 31.823 -0.032 0.000 0.589 88 V HN 1.475 nan 8.190 nan 0.000 0.982 89 Q N 0.683 120.440 119.800 -0.070 0.000 2.281 89 Q HA 0.568 4.908 4.340 0.000 0.000 0.267 89 Q C 0.124 176.001 176.000 -0.205 0.000 1.053 89 Q CA -0.448 55.297 55.803 -0.097 0.000 0.905 89 Q CB 0.730 29.431 28.738 -0.061 0.000 1.195 89 Q HN 0.845 nan 8.270 nan 0.000 0.398 90 I N 4.440 124.786 120.570 -0.374 0.000 2.428 90 I HA 0.116 4.286 4.170 0.000 0.000 0.289 90 I C -0.035 175.626 176.117 -0.760 0.000 1.019 90 I CA -0.673 60.234 61.300 -0.656 0.000 1.351 90 I CB 0.988 38.357 38.000 -1.053 0.000 1.412 90 I HN 0.591 nan 8.210 nan 0.000 0.513 91 I N 7.491 127.768 120.570 -0.490 0.000 2.268 91 I HA 0.168 4.338 4.170 0.000 0.000 0.290 91 I C -0.075 175.877 176.117 -0.275 0.000 1.125 91 I CA -0.580 60.551 61.300 -0.282 0.000 1.236 91 I CB -1.114 36.797 38.000 -0.149 0.000 1.469 91 I HN 0.354 nan 8.210 nan 0.000 0.512 92 Y N 2.705 122.951 120.300 -0.091 0.000 2.457 92 Y HA 0.124 4.674 4.550 0.000 0.000 0.341 92 Y C 1.642 177.526 175.900 -0.026 0.000 1.240 92 Y CA -0.108 57.919 58.100 -0.122 0.000 1.437 92 Y CB 0.363 38.827 38.460 0.007 0.000 1.328 92 Y HN 0.572 nan 8.280 nan 0.000 0.588 93 S N 0.870 116.656 115.700 0.145 0.000 2.600 93 S HA 0.052 4.522 4.470 0.000 0.000 0.265 93 S C 0.959 175.678 174.600 0.197 0.000 1.325 93 S CA -0.697 57.581 58.200 0.129 0.000 1.002 93 S CB 0.988 64.249 63.200 0.103 0.000 0.921 93 S HN 0.780 nan 8.310 nan 0.000 0.554 94 E N 1.430 121.716 120.200 0.144 0.000 2.033 94 E HA -0.194 4.156 4.350 0.000 0.000 0.199 94 E C 2.016 178.717 176.600 0.169 0.000 1.011 94 E CA 1.602 58.088 56.400 0.143 0.000 0.815 94 E CB -0.350 29.416 29.700 0.110 0.000 0.755 94 E HN 0.686 nan 8.360 nan 0.000 0.451 95 K N 0.012 120.505 120.400 0.155 0.000 2.034 95 K HA -0.208 4.112 4.320 0.000 0.000 0.214 95 K C 2.100 178.802 176.600 0.171 0.000 1.051 95 K CA 1.695 58.068 56.287 0.144 0.000 0.931 95 K CB -0.470 32.057 32.500 0.044 0.000 0.715 95 K HN 0.043 nan 8.250 nan 0.000 0.446 96 F N 1.685 121.677 119.950 0.070 0.000 2.025 96 F HA -0.291 4.236 4.527 0.000 0.000 0.297 96 F C 2.727 178.574 175.800 0.078 0.000 1.132 96 F CA 1.846 59.907 58.000 0.102 0.000 1.191 96 F CB -0.223 38.850 39.000 0.121 0.000 0.963 96 F HN -0.064 nan 8.300 nan 0.000 0.481 97 R N 0.236 120.921 120.500 0.309 0.000 2.103 97 R HA -0.264 4.076 4.340 0.000 0.000 0.242 97 R C 2.031 178.370 176.300 0.064 0.000 1.142 97 R CA 2.280 58.450 56.100 0.116 0.000 0.960 97 R CB -0.806 29.582 30.300 0.146 0.000 0.858 97 R HN 0.513 nan 8.270 nan 0.000 0.439 98 D N -0.679 119.782 120.400 0.102 0.000 2.078 98 D HA -0.151 4.489 4.640 0.000 0.000 0.193 98 D C 1.861 178.181 176.300 0.033 0.000 0.990 98 D CA 1.931 56.004 54.000 0.121 0.000 0.827 98 D CB 0.005 40.899 40.800 0.157 0.000 0.975 98 D HN 0.096 nan 8.370 nan 0.000 0.451 99 V N -0.289 119.547 119.914 -0.130 0.000 2.255 99 V HA -0.281 3.839 4.120 0.000 0.000 0.247 99 V C 2.193 178.019 176.094 -0.446 0.000 1.051 99 V CA 1.937 63.963 62.300 -0.457 0.000 1.018 99 V CB -0.951 30.554 31.823 -0.529 0.000 0.641 99 V HN 0.333 nan 8.190 nan 0.000 0.445 100 Y N 0.142 120.225 120.300 -0.360 0.000 2.333 100 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 100 Y C 2.484 178.293 175.900 -0.152 0.000 1.144 100 Y CA 1.551 59.487 58.100 -0.272 0.000 1.228 100 Y CB -0.345 37.865 38.460 -0.417 0.000 0.985 100 Y HN 0.296 nan 8.280 nan 0.000 0.542 101 D N -1.095 119.280 120.400 -0.043 0.000 2.117 101 D HA -0.193 4.447 4.640 0.000 0.000 0.197 101 D C 1.753 177.904 176.300 -0.248 0.000 0.987 101 D CA 1.461 55.386 54.000 -0.125 0.000 0.829 101 D CB -0.305 40.418 40.800 -0.128 0.000 0.961 101 D HN 0.352 nan 8.370 nan 0.000 0.460 102 Y N -0.534 119.606 120.300 -0.266 0.000 2.286 102 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 102 Y C 2.082 177.800 175.900 -0.303 0.000 1.124 102 Y CA 0.504 58.395 58.100 -0.347 0.000 1.178 102 Y CB -0.389 37.676 38.460 -0.658 0.000 1.010 102 Y HN -0.070 nan 8.280 nan 0.000 0.536 103 F N 0.966 120.712 119.950 -0.340 0.000 2.102 103 F HA -0.204 4.323 4.527 0.000 0.000 0.298 103 F C 2.322 177.963 175.800 -0.265 0.000 1.105 103 F CA 1.552 59.343 58.000 -0.348 0.000 1.239 103 F CB -0.480 38.229 39.000 -0.485 0.000 0.991 103 F HN -0.192 nan 8.300 nan 0.000 0.474 104 R N 0.300 120.644 120.500 -0.261 0.000 2.119 104 R HA -0.257 4.083 4.340 0.000 0.000 0.246 104 R C 2.440 178.510 176.300 -0.382 0.000 1.146 104 R CA 1.558 57.459 56.100 -0.332 0.000 0.962 104 R CB -1.002 29.211 30.300 -0.146 0.000 0.863 104 R HN 0.477 nan 8.270 nan 0.000 0.442 105 A N 0.684 123.327 122.820 -0.296 0.000 1.834 105 A HA -0.181 4.139 4.320 0.000 0.000 0.216 105 A C 2.368 179.815 177.584 -0.228 0.000 1.203 105 A CA 2.119 54.024 52.037 -0.220 0.000 0.621 105 A CB -1.104 17.796 19.000 -0.168 0.000 0.841 105 A HN 0.258 nan 8.150 nan 0.000 0.446 106 V N -1.585 118.204 119.914 -0.208 0.000 2.380 106 V HA -0.270 3.850 4.120 0.000 0.000 0.251 106 V C 2.355 178.188 176.094 -0.435 0.000 1.063 106 V CA 2.227 64.420 62.300 -0.178 0.000 1.055 106 V CB -1.299 30.512 31.823 -0.021 0.000 0.657 106 V HN 0.416 nan 8.190 nan 0.000 0.455 107 L N 0.459 121.189 121.223 -0.821 0.000 1.994 107 L HA -0.144 4.196 4.340 0.000 0.000 0.208 107 L C 2.678 179.287 176.870 -0.434 0.000 1.071 107 L CA 2.570 56.842 54.840 -0.948 0.000 0.745 107 L CB -1.057 40.294 42.059 -1.179 0.000 0.892 107 L HN 0.500 nan 8.230 nan 0.000 0.431 108 Q N -0.589 119.012 119.800 -0.331 0.000 2.030 108 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 108 Q C 2.302 178.236 176.000 -0.110 0.000 0.986 108 Q CA 2.149 57.845 55.803 -0.179 0.000 0.843 108 Q CB -0.119 28.526 28.738 -0.155 0.000 0.904 108 Q HN 0.470 nan 8.270 nan 0.000 0.420 109 R N 0.324 120.763 120.500 -0.102 0.000 2.280 109 R HA -0.085 4.255 4.340 0.000 0.000 0.207 109 R C 0.192 176.492 176.300 0.000 0.000 1.043 109 R CA 0.711 56.789 56.100 -0.038 0.000 1.006 109 R CB 0.015 30.304 30.300 -0.019 0.000 0.885 109 R HN 0.316 nan 8.270 nan 0.000 0.467 110 D N 1.675 122.069 120.400 -0.011 0.000 2.751 110 D HA -0.204 4.436 4.640 0.000 0.000 0.233 110 D C -0.636 175.776 176.300 0.187 0.000 1.149 110 D CA 0.763 54.837 54.000 0.123 0.000 0.682 110 D CB -0.969 39.903 40.800 0.121 0.000 1.068 110 D HN 0.452 nan 8.370 nan 0.000 0.429 111 E N 0.717 121.013 120.200 0.161 0.000 2.159 111 E HA 0.018 4.368 4.350 0.000 0.000 0.272 111 E C 0.149 176.904 176.600 0.259 0.000 1.138 111 E CA -0.207 56.289 56.400 0.161 0.000 0.915 111 E CB 0.351 30.123 29.700 0.120 0.000 1.028 111 E HN 0.195 nan 8.360 nan 0.000 0.423 112 R N 3.664 124.252 120.500 0.148 0.000 4.071 112 R HA 0.111 4.451 4.340 0.000 0.000 0.220 112 R C -0.243 176.072 176.300 0.025 0.000 1.614 112 R CA -0.181 55.959 56.100 0.067 0.000 1.505 112 R CB 0.056 30.351 30.300 -0.010 0.000 1.384 112 R HN 0.419 nan 8.270 nan 0.000 0.758 113 S N -1.115 114.627 115.700 0.070 0.000 2.704 113 S HA 0.194 4.664 4.470 0.000 0.000 0.305 113 S C 0.977 175.604 174.600 0.046 0.000 1.107 113 S CA -0.910 57.302 58.200 0.021 0.000 0.993 113 S CB 2.328 65.522 63.200 -0.011 0.000 1.110 113 S HN 0.305 nan 8.310 nan 0.000 0.534 114 E N 1.519 121.717 120.200 -0.003 0.000 2.051 114 E HA -0.204 4.147 4.350 0.000 0.000 0.192 114 E C 2.157 178.812 176.600 0.093 0.000 0.991 114 E CA 2.090 58.512 56.400 0.037 0.000 0.799 114 E CB -0.357 29.318 29.700 -0.041 0.000 0.748 114 E HN 0.777 nan 8.360 nan 0.000 0.449 115 R N 0.216 120.710 120.500 -0.009 0.000 2.127 115 R HA -0.032 4.308 4.340 0.000 0.000 0.238 115 R C 2.292 178.769 176.300 0.295 0.000 1.134 115 R CA 1.475 57.587 56.100 0.021 0.000 0.975 115 R CB -0.703 29.383 30.300 -0.357 0.000 0.865 115 R HN 0.161 nan 8.270 nan 0.000 0.447 116 A N 1.204 124.195 122.820 0.286 0.000 1.898 116 A HA -0.137 4.183 4.320 0.000 0.000 0.216 116 A C 1.997 179.812 177.584 0.386 0.000 1.181 116 A CA 1.089 53.385 52.037 0.431 0.000 0.620 116 A CB -0.705 18.560 19.000 0.441 0.000 0.819 116 A HN 0.432 nan 8.150 nan 0.000 0.442 117 F N 0.975 120.995 119.950 0.118 0.000 2.065 117 F HA -0.185 4.342 4.527 0.000 0.000 0.298 117 F C 2.115 177.923 175.800 0.012 0.000 1.112 117 F CA 2.146 60.166 58.000 0.033 0.000 1.212 117 F CB -0.453 38.527 39.000 -0.033 0.000 0.975 117 F HN 0.156 nan 8.300 nan 0.000 0.476 118 K N -0.350 120.031 120.400 -0.032 0.000 2.147 118 K HA -0.188 4.133 4.320 0.000 0.000 0.205 118 K C 1.965 178.535 176.600 -0.049 0.000 1.049 118 K CA 1.361 57.559 56.287 -0.148 0.000 0.936 118 K CB -0.557 31.926 32.500 -0.028 0.000 0.722 118 K HN 0.267 nan 8.250 nan 0.000 0.446 119 L N 1.403 122.693 121.223 0.113 0.000 2.046 119 L HA -0.188 4.152 4.340 0.000 0.000 0.208 119 L C 2.351 179.121 176.870 -0.167 0.000 1.077 119 L CA 2.243 57.100 54.840 0.028 0.000 0.747 119 L CB -1.129 40.979 42.059 0.083 0.000 0.896 119 L HN 0.318 nan 8.230 nan 0.000 0.432 120 T N -2.321 112.160 114.554 -0.123 0.000 2.720 120 T HA -0.327 4.023 4.350 0.000 0.000 0.268 120 T C 2.085 176.540 174.700 -0.408 0.000 1.037 120 T CA 1.528 63.468 62.100 -0.266 0.000 1.144 120 T CB -0.714 68.078 68.868 -0.126 0.000 0.864 120 T HN 0.479 nan 8.240 nan 0.000 0.444 121 R N 1.390 121.643 120.500 -0.410 0.000 2.103 121 R HA -0.193 4.147 4.340 0.000 0.000 0.242 121 R C 1.883 178.038 176.300 -0.241 0.000 1.142 121 R CA 2.243 58.123 56.100 -0.367 0.000 0.960 121 R CB -0.559 29.482 30.300 -0.432 0.000 0.858 121 R HN 0.401 nan 8.270 nan 0.000 0.439 122 D N 0.142 120.407 120.400 -0.223 0.000 2.084 122 D HA -0.087 4.553 4.640 0.000 0.000 0.196 122 D C 1.838 177.943 176.300 -0.326 0.000 0.985 122 D CA 1.653 55.544 54.000 -0.182 0.000 0.826 122 D CB -0.461 40.298 40.800 -0.068 0.000 0.978 122 D HN 0.384 nan 8.370 nan 0.000 0.456 123 A N 0.806 123.292 122.820 -0.556 0.000 1.917 123 A HA -0.205 4.115 4.320 0.000 0.000 0.219 123 A C 2.403 179.727 177.584 -0.432 0.000 1.182 123 A CA 1.216 52.750 52.037 -0.838 0.000 0.633 123 A CB -0.874 17.325 19.000 -1.337 0.000 0.819 123 A HN 0.229 nan 8.150 nan 0.000 0.448 124 I N -0.940 119.375 120.570 -0.426 0.000 2.127 124 I HA -0.271 3.900 4.170 0.000 0.000 0.241 124 I C 2.564 178.617 176.117 -0.106 0.000 1.075 124 I CA 1.891 62.998 61.300 -0.323 0.000 1.334 124 I CB -0.340 37.371 38.000 -0.481 0.000 1.040 124 I HN 0.407 nan 8.210 nan 0.000 0.405 125 E N 1.145 121.288 120.200 -0.095 0.000 2.171 125 E HA -0.225 4.126 4.350 0.000 0.000 0.197 125 E C 2.057 178.669 176.600 0.020 0.000 0.997 125 E CA 1.495 57.884 56.400 -0.018 0.000 0.810 125 E CB -0.248 29.437 29.700 -0.025 0.000 0.738 125 E HN 0.442 nan 8.360 nan 0.000 0.467 126 L N -0.672 120.556 121.223 0.009 0.000 2.044 126 L HA -0.025 4.315 4.340 0.000 0.000 0.205 126 L C 0.835 177.876 176.870 0.286 0.000 1.075 126 L CA 0.975 55.903 54.840 0.146 0.000 0.747 126 L CB -0.072 42.017 42.059 0.049 0.000 0.903 126 L HN 0.120 nan 8.230 nan 0.000 0.435 127 N N -0.633 118.198 118.700 0.218 0.000 2.685 127 N HA 0.236 4.976 4.740 0.000 0.000 0.252 127 N C 0.155 175.766 175.510 0.167 0.000 1.261 127 N CA 0.118 53.308 53.050 0.234 0.000 0.768 127 N CB 1.309 39.968 38.487 0.286 0.000 1.304 127 N HN 0.064 nan 8.380 nan 0.000 0.536 128 A N 1.822 124.750 122.820 0.179 0.000 2.225 128 A HA 0.116 4.436 4.320 0.000 0.000 0.215 128 A C 1.735 179.562 177.584 0.405 0.000 1.164 128 A CA 1.431 53.640 52.037 0.287 0.000 0.710 128 A CB -0.298 18.854 19.000 0.253 0.000 0.780 128 A HN 0.636 nan 8.150 nan 0.000 0.473 129 A N -0.325 122.659 122.820 0.274 0.000 2.251 129 A HA 0.066 4.386 4.320 0.000 0.000 0.209 129 A C 1.066 178.824 177.584 0.289 0.000 1.187 129 A CA -0.011 52.191 52.037 0.275 0.000 0.823 129 A CB -0.352 18.771 19.000 0.206 0.000 0.846 129 A HN 0.413 nan 8.150 nan 0.000 0.486 130 N N 1.062 119.895 118.700 0.221 0.000 2.466 130 N HA 0.047 4.787 4.740 0.000 0.000 0.263 130 N C 0.794 176.413 175.510 0.183 0.000 1.178 130 N CA -0.127 52.955 53.050 0.053 0.000 0.983 130 N CB 0.016 38.477 38.487 -0.044 0.000 1.331 130 N HN 0.541 nan 8.380 nan 0.000 0.500 131 Y N 1.899 122.395 120.300 0.326 0.000 2.207 131 Y HA -0.122 4.428 4.550 0.000 0.000 0.287 131 Y C 1.947 178.076 175.900 0.382 0.000 1.156 131 Y CA 1.133 59.465 58.100 0.386 0.000 1.182 131 Y CB -1.098 37.502 38.460 0.233 0.000 0.979 131 Y HN 0.204 nan 8.280 nan 0.000 0.521 132 T N 0.740 115.211 114.554 -0.138 0.000 2.720 132 T HA -0.185 4.166 4.350 0.000 0.000 0.268 132 T C 2.044 176.935 174.700 0.320 0.000 1.037 132 T CA 1.857 64.047 62.100 0.150 0.000 1.144 132 T CB -0.701 68.177 68.868 0.017 0.000 0.864 132 T HN 0.295 nan 8.240 nan 0.000 0.444 133 V N -0.343 119.610 119.914 0.065 0.000 2.261 133 V HA -0.170 3.950 4.120 0.000 0.000 0.246 133 V C 2.081 178.217 176.094 0.070 0.000 1.047 133 V CA 1.523 63.744 62.300 -0.132 0.000 1.015 133 V CB -0.727 30.722 31.823 -0.622 0.000 0.642 133 V HN 0.602 nan 8.190 nan 0.000 0.446 134 W N -0.451 120.936 121.300 0.145 0.000 2.302 134 W HA -0.253 4.408 4.660 0.000 0.000 0.320 134 W C 2.621 179.321 176.519 0.301 0.000 1.241 134 W CA 2.154 59.602 57.345 0.172 0.000 1.264 134 W CB -0.656 28.905 29.460 0.168 0.000 1.154 134 W HN 0.338 nan 8.180 nan 0.000 0.483 135 H N -0.859 118.537 119.070 0.544 0.000 2.251 135 H HA -0.286 4.270 4.556 0.000 0.000 0.294 135 H C 2.196 177.777 175.328 0.422 0.000 1.078 135 H CA 2.348 58.671 56.048 0.459 0.000 1.246 135 H CB -0.984 29.033 29.762 0.425 0.000 1.358 135 H HN 0.145 nan 8.280 nan 0.000 0.488 136 F N 1.877 122.064 119.950 0.395 0.000 2.147 136 F HA -0.227 4.300 4.527 0.000 0.000 0.301 136 F C 3.013 178.948 175.800 0.225 0.000 1.084 136 F CA 1.982 60.158 58.000 0.294 0.000 1.268 136 F CB -0.413 38.817 39.000 0.382 0.000 1.009 136 F HN 0.097 nan 8.300 nan 0.000 0.486 137 R N 0.085 120.739 120.500 0.255 0.000 2.092 137 R HA -0.114 4.226 4.340 0.000 0.000 0.231 137 R C 2.431 178.869 176.300 0.230 0.000 1.119 137 R CA 1.264 57.495 56.100 0.217 0.000 0.970 137 R CB -0.157 30.265 30.300 0.203 0.000 0.864 137 R HN 0.255 nan 8.270 nan 0.000 0.440 138 R N -0.226 120.429 120.500 0.259 0.000 2.075 138 R HA -0.068 4.272 4.340 0.000 0.000 0.232 138 R C 2.263 178.640 176.300 0.129 0.000 1.126 138 R CA 1.454 57.726 56.100 0.286 0.000 0.963 138 R CB -0.281 30.172 30.300 0.255 0.000 0.858 138 R HN 0.094 nan 8.270 nan 0.000 0.435 139 V N 1.906 121.770 119.914 -0.083 0.000 2.255 139 V HA -0.271 3.849 4.120 0.000 0.000 0.247 139 V C 2.395 178.353 176.094 -0.226 0.000 1.051 139 V CA 1.812 64.005 62.300 -0.179 0.000 1.018 139 V CB -0.559 31.099 31.823 -0.275 0.000 0.641 139 V HN 0.296 nan 8.190 nan 0.000 0.445 140 L N -0.850 120.175 121.223 -0.329 0.000 2.083 140 L HA -0.184 4.156 4.340 0.000 0.000 0.209 140 L C 2.470 179.175 176.870 -0.275 0.000 1.083 140 L CA 1.401 56.056 54.840 -0.308 0.000 0.752 140 L CB -0.624 41.285 42.059 -0.250 0.000 0.899 140 L HN 0.310 nan 8.230 nan 0.000 0.433 141 L N -0.759 120.365 121.223 -0.165 0.000 2.042 141 L HA -0.216 4.124 4.340 0.000 0.000 0.210 141 L C 2.968 179.730 176.870 -0.181 0.000 1.076 141 L CA 1.166 55.907 54.840 -0.165 0.000 0.749 141 L CB -0.520 41.621 42.059 0.137 0.000 0.893 141 L HN 0.228 nan 8.230 nan 0.000 0.432 142 R N -0.688 119.708 120.500 -0.174 0.000 2.061 142 R HA -0.066 4.274 4.340 0.000 0.000 0.230 142 R C 2.520 178.696 176.300 -0.208 0.000 1.140 142 R CA 1.411 57.358 56.100 -0.256 0.000 0.940 142 R CB -1.183 28.950 30.300 -0.278 0.000 0.839 142 R HN 0.206 nan 8.270 nan 0.000 0.429 143 S N 1.114 116.704 115.700 -0.184 0.000 2.359 143 S HA -0.048 4.422 4.470 0.000 0.000 0.223 143 S C 1.839 176.341 174.600 -0.163 0.000 1.039 143 S CA 1.109 59.216 58.200 -0.156 0.000 1.042 143 S CB -0.181 62.930 63.200 -0.148 0.000 0.915 143 S HN 0.219 nan 8.310 nan 0.000 0.439 144 L N 1.373 122.472 121.223 -0.206 0.000 2.610 144 L HA 0.109 4.449 4.340 0.000 0.000 0.232 144 L C 0.309 177.056 176.870 -0.204 0.000 1.149 144 L CA 0.205 54.917 54.840 -0.214 0.000 0.872 144 L CB -0.374 41.505 42.059 -0.300 0.000 0.992 144 L HN 0.325 nan 8.230 nan 0.000 0.447 145 Q N 0.480 120.165 119.800 -0.192 0.000 2.451 145 Q HA -0.170 4.170 4.340 0.000 0.000 0.305 145 Q C -0.253 175.651 176.000 -0.160 0.000 1.345 145 Q CA 0.903 56.608 55.803 -0.163 0.000 0.854 145 Q CB -1.152 27.509 28.738 -0.127 0.000 1.162 145 Q HN 0.385 nan 8.270 nan 0.000 0.440 146 K N 1.223 121.499 120.400 -0.206 0.000 2.295 146 K HA 0.114 4.434 4.320 0.000 0.000 0.270 146 K C 0.356 176.908 176.600 -0.080 0.000 1.011 146 K CA -0.332 55.837 56.287 -0.196 0.000 0.953 146 K CB 0.532 32.804 32.500 -0.379 0.000 0.956 146 K HN 0.141 nan 8.250 nan 0.000 0.477 147 D N 3.045 123.423 120.400 -0.036 0.000 2.382 147 D HA -0.029 4.612 4.640 0.000 0.000 0.259 147 D C 1.034 177.365 176.300 0.051 0.000 1.224 147 D CA 0.057 54.062 54.000 0.008 0.000 0.894 147 D CB 0.661 41.471 40.800 0.018 0.000 1.127 147 D HN 0.340 nan 8.370 nan 0.000 0.487 148 L N 3.175 124.436 121.223 0.063 0.000 2.141 148 L HA -0.184 4.156 4.340 0.000 0.000 0.209 148 L C 2.491 179.412 176.870 0.084 0.000 1.094 148 L CA 0.635 55.538 54.840 0.105 0.000 0.763 148 L CB -0.275 41.868 42.059 0.139 0.000 0.908 148 L HN 0.429 nan 8.230 nan 0.000 0.437 149 Q N -0.025 119.809 119.800 0.058 0.000 2.119 149 Q HA -0.228 4.112 4.340 0.000 0.000 0.201 149 Q C 2.028 178.061 176.000 0.055 0.000 0.972 149 Q CA 1.313 57.140 55.803 0.040 0.000 0.847 149 Q CB -0.078 28.675 28.738 0.026 0.000 0.903 149 Q HN 0.559 nan 8.270 nan 0.000 0.433 150 E N 0.660 120.903 120.200 0.072 0.000 2.077 150 E HA -0.230 4.120 4.350 0.000 0.000 0.193 150 E C 1.716 178.402 176.600 0.142 0.000 0.989 150 E CA 1.163 57.618 56.400 0.092 0.000 0.800 150 E CB 0.175 29.929 29.700 0.089 0.000 0.746 150 E HN 0.145 nan 8.360 nan 0.000 0.452 151 E N -0.016 120.286 120.200 0.171 0.000 2.106 151 E HA -0.168 4.183 4.350 0.000 0.000 0.192 151 E C 1.910 178.642 176.600 0.221 0.000 0.984 151 E CA 1.085 57.645 56.400 0.267 0.000 0.806 151 E CB -0.051 29.820 29.700 0.285 0.000 0.750 151 E HN 0.221 nan 8.360 nan 0.000 0.458 152 M N 0.703 120.358 119.600 0.092 0.000 2.065 152 M HA -0.158 4.322 4.480 0.000 0.000 0.259 152 M C 1.748 178.026 176.300 -0.037 0.000 1.069 152 M CA 1.419 56.708 55.300 -0.018 0.000 1.110 152 M CB -1.365 31.201 32.600 -0.057 0.000 1.328 152 M HN 0.147 nan 8.290 nan 0.000 0.405 153 N N 0.015 118.724 118.700 0.016 0.000 2.060 153 N HA -0.240 4.500 4.740 0.000 0.000 0.195 153 N C 1.607 177.152 175.510 0.058 0.000 1.028 153 N CA 1.541 54.603 53.050 0.020 0.000 0.861 153 N CB -1.010 37.513 38.487 0.060 0.000 1.029 153 N HN 0.411 nan 8.380 nan 0.000 0.428 154 Y N 1.221 121.520 120.300 -0.002 0.000 2.049 154 Y HA -0.174 4.376 4.550 0.000 0.000 0.277 154 Y C 2.377 178.271 175.900 -0.010 0.000 1.143 154 Y CA 1.232 59.339 58.100 0.011 0.000 1.115 154 Y CB -0.929 37.563 38.460 0.053 0.000 0.975 154 Y HN 0.005 nan 8.280 nan 0.000 0.487 155 I N 0.651 121.081 120.570 -0.232 0.000 2.264 155 I HA -0.257 3.913 4.170 0.000 0.000 0.248 155 I C 2.407 178.283 176.117 -0.402 0.000 1.111 155 I CA 1.702 62.762 61.300 -0.400 0.000 1.382 155 I CB -0.852 37.046 38.000 -0.169 0.000 1.060 155 I HN 0.523 nan 8.210 nan 0.000 0.418 156 I N -0.057 120.289 120.570 -0.374 0.000 2.286 156 I HA -0.171 3.999 4.170 0.000 0.000 0.248 156 I C 2.348 178.381 176.117 -0.140 0.000 1.115 156 I CA 1.874 62.918 61.300 -0.426 0.000 1.392 156 I CB -0.937 36.747 38.000 -0.527 0.000 1.065 156 I HN 0.092 nan 8.210 nan 0.000 0.418 157 A N 1.624 124.364 122.820 -0.133 0.000 1.858 157 A HA -0.103 4.217 4.320 0.000 0.000 0.216 157 A C 2.276 179.795 177.584 -0.109 0.000 1.190 157 A CA 2.058 54.054 52.037 -0.068 0.000 0.617 157 A CB -0.932 18.049 19.000 -0.031 0.000 0.827 157 A HN 0.506 nan 8.150 nan 0.000 0.443 158 I N 0.081 120.507 120.570 -0.240 0.000 2.208 158 I HA -0.248 3.922 4.170 0.000 0.000 0.245 158 I C 2.451 178.460 176.117 -0.181 0.000 1.097 158 I CA 1.380 62.539 61.300 -0.235 0.000 1.363 158 I CB -1.224 36.543 38.000 -0.389 0.000 1.051 158 I HN 0.320 nan 8.210 nan 0.000 0.413 159 I N 0.399 120.826 120.570 -0.238 0.000 2.179 159 I HA -0.261 3.909 4.170 0.000 0.000 0.242 159 I C 2.543 178.613 176.117 -0.078 0.000 1.088 159 I CA 1.121 62.270 61.300 -0.253 0.000 1.357 159 I CB -0.410 37.353 38.000 -0.396 0.000 1.051 159 I HN 0.207 nan 8.210 nan 0.000 0.409 160 E N 1.030 121.228 120.200 -0.004 0.000 2.114 160 E HA -0.291 4.059 4.350 0.000 0.000 0.199 160 E C 1.959 178.563 176.600 0.007 0.000 1.008 160 E CA 2.070 58.483 56.400 0.021 0.000 0.810 160 E CB -0.263 29.463 29.700 0.044 0.000 0.739 160 E HN 0.731 nan 8.360 nan 0.000 0.456 161 E N 0.016 120.211 120.200 -0.008 0.000 2.170 161 E HA -0.096 4.254 4.350 0.000 0.000 0.191 161 E C 0.673 177.282 176.600 0.017 0.000 0.981 161 E CA 0.478 56.881 56.400 0.006 0.000 0.830 161 E CB -0.008 29.694 29.700 0.004 0.000 0.775 161 E HN 0.098 nan 8.360 nan 0.000 0.470 162 Q N 1.147 120.950 119.800 0.006 0.000 2.831 162 Q HA 0.186 4.526 4.340 0.000 0.000 0.366 162 Q C -2.061 173.965 176.000 0.043 0.000 0.899 162 Q CA -1.548 54.274 55.803 0.032 0.000 0.987 162 Q CB 1.583 30.343 28.738 0.037 0.000 1.382 162 Q HN 0.220 nan 8.270 nan 0.000 0.403 163 P HA -0.157 nan 4.420 nan 0.000 0.228 163 P C 0.081 177.585 177.300 0.341 0.000 1.151 163 P CA 0.896 64.124 63.100 0.212 0.000 0.770 163 P CB 0.268 32.092 31.700 0.206 0.000 0.786 164 K N 0.428 120.960 120.400 0.220 0.000 2.827 164 K HA 0.130 4.450 4.320 0.000 0.000 0.222 164 K C 0.483 177.183 176.600 0.167 0.000 1.114 164 K CA -0.249 56.191 56.287 0.255 0.000 1.206 164 K CB -0.140 32.474 32.500 0.191 0.000 1.035 164 K HN 0.077 nan 8.250 nan 0.000 0.464 165 N N -0.024 118.698 118.700 0.036 0.000 2.269 165 N HA 0.088 4.828 4.740 0.000 0.000 0.304 165 N C 0.281 175.636 175.510 -0.258 0.000 1.072 165 N CA -0.310 52.723 53.050 -0.029 0.000 0.802 165 N CB 0.898 39.405 38.487 0.032 0.000 1.348 165 N HN -0.088 nan 8.380 nan 0.000 0.484 166 Y N 2.092 122.274 120.300 -0.197 0.000 2.089 166 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 166 Y C 2.220 178.058 175.900 -0.105 0.000 1.139 166 Y CA 1.745 59.753 58.100 -0.153 0.000 1.123 166 Y CB -0.205 38.252 38.460 -0.006 0.000 0.980 166 Y HN 0.581 nan 8.280 nan 0.000 0.493 167 Q N 0.042 119.858 119.800 0.026 0.000 2.047 167 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 167 Q C 2.504 178.138 176.000 -0.610 0.000 1.005 167 Q CA 2.643 58.276 55.803 -0.282 0.000 0.866 167 Q CB -1.411 27.068 28.738 -0.431 0.000 0.938 167 Q HN 0.546 nan 8.270 nan 0.000 0.414 168 V N -2.442 117.084 119.914 -0.647 0.000 2.250 168 V HA -0.298 3.822 4.120 0.000 0.000 0.250 168 V C 1.784 177.467 176.094 -0.685 0.000 1.060 168 V CA 2.159 63.987 62.300 -0.786 0.000 1.030 168 V CB -1.340 30.106 31.823 -0.629 0.000 0.643 168 V HN 0.415 nan 8.190 nan 0.000 0.445 169 W N 0.273 121.360 121.300 -0.355 0.000 2.333 169 W HA -0.098 4.563 4.660 0.000 0.000 0.316 169 W C 2.766 179.119 176.519 -0.277 0.000 1.215 169 W CA 1.919 59.066 57.345 -0.329 0.000 1.278 169 W CB -0.984 28.309 29.460 -0.279 0.000 1.154 169 W HN 0.439 nan 8.180 nan 0.000 0.486 170 H N -1.349 117.680 119.070 -0.068 0.000 2.426 170 H HA -0.252 4.304 4.556 0.000 0.000 0.298 170 H C 2.001 177.208 175.328 -0.201 0.000 1.107 170 H CA 2.426 58.403 56.048 -0.118 0.000 1.298 170 H CB -0.548 29.169 29.762 -0.074 0.000 1.377 170 H HN 0.274 nan 8.280 nan 0.000 0.519 171 H N -0.013 118.743 119.070 -0.523 0.000 2.326 171 H HA -0.019 4.538 4.556 0.000 0.000 0.301 171 H C 2.647 177.680 175.328 -0.491 0.000 1.081 171 H CA 1.904 57.611 56.048 -0.569 0.000 1.334 171 H CB -0.087 29.277 29.762 -0.663 0.000 1.385 171 H HN 0.269 nan 8.280 nan 0.000 0.504 172 R N 0.354 120.640 120.500 -0.357 0.000 2.096 172 R HA -0.139 4.201 4.340 0.000 0.000 0.235 172 R C 2.511 178.666 176.300 -0.243 0.000 1.127 172 R CA 1.367 57.266 56.100 -0.335 0.000 0.968 172 R CB -0.150 29.900 30.300 -0.418 0.000 0.861 172 R HN 0.281 nan 8.270 nan 0.000 0.440 173 R N 0.179 120.535 120.500 -0.239 0.000 2.082 173 R HA -0.135 4.205 4.340 0.000 0.000 0.234 173 R C 2.130 178.210 176.300 -0.367 0.000 1.136 173 R CA 2.077 58.028 56.100 -0.249 0.000 0.935 173 R CB -0.480 29.557 30.300 -0.439 0.000 0.842 173 R HN 0.153 nan 8.270 nan 0.000 0.430 174 V N 1.910 121.454 119.914 -0.616 0.000 2.282 174 V HA -0.311 3.809 4.120 0.000 0.000 0.249 174 V C 2.536 178.115 176.094 -0.857 0.000 1.057 174 V CA 1.936 63.754 62.300 -0.804 0.000 1.032 174 V CB -0.493 30.681 31.823 -1.082 0.000 0.645 174 V HN 0.368 nan 8.190 nan 0.000 0.447 175 L N -0.523 120.271 121.223 -0.714 0.000 1.990 175 L HA -0.210 4.130 4.340 0.000 0.000 0.213 175 L C 2.515 179.320 176.870 -0.108 0.000 1.072 175 L CA 1.680 56.271 54.840 -0.415 0.000 0.755 175 L CB -0.809 41.075 42.059 -0.292 0.000 0.889 175 L HN 0.222 nan 8.230 nan 0.000 0.432 176 V N -0.104 119.786 119.914 -0.040 0.000 2.392 176 V HA -0.293 3.827 4.120 0.000 0.000 0.249 176 V C 2.412 178.655 176.094 0.248 0.000 1.059 176 V CA 1.823 64.192 62.300 0.115 0.000 1.051 176 V CB -0.567 31.392 31.823 0.225 0.000 0.658 176 V HN 0.482 nan 8.190 nan 0.000 0.455 177 E N -1.062 119.286 120.200 0.247 0.000 2.031 177 E HA -0.232 4.118 4.350 0.000 0.000 0.193 177 E C 2.148 178.966 176.600 0.362 0.000 0.994 177 E CA 1.662 58.267 56.400 0.342 0.000 0.800 177 E CB -0.244 29.595 29.700 0.230 0.000 0.752 177 E HN 0.648 nan 8.360 nan 0.000 0.447 178 W N 1.123 122.475 121.300 0.088 0.000 2.317 178 W HA -0.139 4.521 4.660 0.000 0.000 0.318 178 W C 2.134 178.685 176.519 0.053 0.000 1.227 178 W CA 0.746 58.119 57.345 0.047 0.000 1.269 178 W CB -1.036 28.423 29.460 -0.001 0.000 1.155 178 W HN 0.101 nan 8.180 nan 0.000 0.484 179 L N 0.182 121.586 121.223 0.301 0.000 2.376 179 L HA -0.082 4.258 4.340 0.000 0.000 0.219 179 L C 1.110 178.077 176.870 0.161 0.000 1.133 179 L CA 0.877 55.824 54.840 0.179 0.000 0.816 179 L CB -0.695 41.434 42.059 0.117 0.000 0.933 179 L HN 0.027 nan 8.230 nan 0.000 0.449 180 K N 0.666 121.202 120.400 0.227 0.000 3.035 180 K HA -0.232 4.088 4.320 0.000 0.000 0.262 180 K C -0.273 176.443 176.600 0.193 0.000 1.024 180 K CA 0.784 57.241 56.287 0.284 0.000 0.748 180 K CB -1.382 31.250 32.500 0.219 0.000 1.247 180 K HN 0.253 nan 8.250 nan 0.000 0.482 181 D N -0.195 120.232 120.400 0.046 0.000 2.473 181 D HA 0.198 4.838 4.640 0.000 0.000 0.253 181 D C -1.815 174.320 176.300 -0.276 0.000 1.233 181 D CA -2.091 51.858 54.000 -0.085 0.000 0.908 181 D CB 1.386 42.168 40.800 -0.029 0.000 1.170 181 D HN -0.106 nan 8.370 nan 0.000 0.558 182 P HA 0.029 nan 4.420 nan 0.000 0.267 182 P C 1.070 178.188 177.300 -0.303 0.000 1.289 182 P CA 0.052 62.788 63.100 -0.605 0.000 0.866 182 P CB 0.359 31.348 31.700 -1.185 0.000 1.309 183 S N 1.197 116.776 115.700 -0.203 0.000 2.409 183 S HA -0.292 4.178 4.470 0.000 0.000 0.237 183 S C 1.964 176.511 174.600 -0.088 0.000 1.060 183 S CA 1.476 59.604 58.200 -0.120 0.000 1.052 183 S CB -1.355 61.798 63.200 -0.078 0.000 0.871 183 S HN 0.302 nan 8.310 nan 0.000 0.465 184 Q N 0.175 119.927 119.800 -0.080 0.000 2.354 184 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 184 Q C 2.034 178.046 176.000 0.020 0.000 0.933 184 Q CA 0.561 56.342 55.803 -0.036 0.000 0.901 184 Q CB -0.081 28.623 28.738 -0.057 0.000 1.007 184 Q HN 0.525 nan 8.270 nan 0.000 0.495 185 E N 1.603 121.802 120.200 -0.002 0.000 2.019 185 E HA -0.224 4.126 4.350 0.000 0.000 0.208 185 E C 2.121 178.789 176.600 0.113 0.000 1.030 185 E CA 1.162 57.622 56.400 0.100 0.000 0.856 185 E CB -0.681 29.028 29.700 0.015 0.000 0.781 185 E HN 0.315 nan 8.360 nan 0.000 0.471 186 L N 0.630 121.838 121.223 -0.025 0.000 1.978 186 L HA -0.266 4.074 4.340 0.000 0.000 0.218 186 L C 2.756 179.562 176.870 -0.108 0.000 1.075 186 L CA 2.042 56.819 54.840 -0.105 0.000 0.767 186 L CB -0.634 41.322 42.059 -0.170 0.000 0.890 186 L HN 0.282 nan 8.230 nan 0.000 0.434 187 E N -0.155 120.009 120.200 -0.059 0.000 2.085 187 E HA -0.287 4.063 4.350 0.000 0.000 0.194 187 E C 2.151 178.758 176.600 0.012 0.000 0.994 187 E CA 1.532 57.906 56.400 -0.042 0.000 0.801 187 E CB -0.159 29.537 29.700 -0.008 0.000 0.743 187 E HN 0.370 nan 8.360 nan 0.000 0.453 188 F N 1.500 121.418 119.950 -0.052 0.000 2.051 188 F HA -0.177 4.351 4.527 0.000 0.000 0.296 188 F C 1.994 177.791 175.800 -0.006 0.000 1.122 188 F CA 1.708 59.692 58.000 -0.026 0.000 1.201 188 F CB -0.471 38.519 39.000 -0.016 0.000 0.978 188 F HN -0.007 nan 8.300 nan 0.000 0.472 189 I N 0.619 121.094 120.570 -0.158 0.000 2.194 189 I HA -0.364 3.806 4.170 0.000 0.000 0.246 189 I C 2.732 178.667 176.117 -0.304 0.000 1.093 189 I CA 1.274 62.423 61.300 -0.252 0.000 1.355 189 I CB -1.171 36.806 38.000 -0.039 0.000 1.046 189 I HN 0.315 nan 8.210 nan 0.000 0.413 190 A N 0.759 123.437 122.820 -0.237 0.000 1.873 190 A HA -0.359 3.961 4.320 0.000 0.000 0.218 190 A C 2.024 179.533 177.584 -0.125 0.000 1.193 190 A CA 2.586 54.535 52.037 -0.146 0.000 0.629 190 A CB -0.989 17.917 19.000 -0.156 0.000 0.826 190 A HN 0.480 nan 8.150 nan 0.000 0.447 191 D N -0.703 119.596 120.400 -0.169 0.000 2.158 191 D HA -0.162 4.478 4.640 0.000 0.000 0.197 191 D C 1.712 177.897 176.300 -0.191 0.000 0.995 191 D CA 1.452 55.363 54.000 -0.149 0.000 0.846 191 D CB -0.091 40.631 40.800 -0.129 0.000 0.941 191 D HN 0.310 nan 8.370 nan 0.000 0.456 192 I N 0.377 120.749 120.570 -0.330 0.000 2.202 192 I HA -0.190 3.980 4.170 0.000 0.000 0.242 192 I C 2.397 178.423 176.117 -0.152 0.000 1.091 192 I CA 0.860 62.012 61.300 -0.247 0.000 1.368 192 I CB -1.086 36.756 38.000 -0.264 0.000 1.058 192 I HN 0.239 nan 8.210 nan 0.000 0.410 193 L N 0.584 121.690 121.223 -0.195 0.000 2.265 193 L HA -0.202 4.138 4.340 0.000 0.000 0.215 193 L C 2.245 179.079 176.870 -0.060 0.000 1.117 193 L CA 0.974 55.714 54.840 -0.168 0.000 0.782 193 L CB -0.639 41.264 42.059 -0.261 0.000 0.914 193 L HN 0.430 nan 8.230 nan 0.000 0.441 194 N N -0.027 118.645 118.700 -0.048 0.000 2.459 194 N HA -0.170 4.570 4.740 0.000 0.000 0.181 194 N C 1.609 177.114 175.510 -0.008 0.000 1.046 194 N CA 0.859 53.903 53.050 -0.011 0.000 0.904 194 N CB 0.292 38.775 38.487 -0.007 0.000 0.964 194 N HN 0.543 nan 8.380 nan 0.000 0.444 195 Q N -0.672 119.116 119.800 -0.020 0.000 2.324 195 Q HA 0.032 4.372 4.340 0.000 0.000 0.207 195 Q C -0.426 175.582 176.000 0.013 0.000 0.928 195 Q CA 0.545 56.346 55.803 -0.003 0.000 0.890 195 Q CB 0.579 29.312 28.738 -0.008 0.000 1.001 195 Q HN 0.129 nan 8.270 nan 0.000 0.517 196 D N -0.730 119.676 120.400 0.010 0.000 2.346 196 D HA 0.280 4.920 4.640 0.000 0.000 0.255 196 D C -0.262 176.066 176.300 0.046 0.000 1.276 196 D CA -0.309 53.713 54.000 0.037 0.000 0.941 196 D CB 1.118 41.946 40.800 0.047 0.000 1.199 196 D HN 0.100 nan 8.370 nan 0.000 0.537 197 A N 3.687 126.554 122.820 0.079 0.000 2.259 197 A HA -0.079 4.241 4.320 0.000 0.000 0.212 197 A C 1.329 179.105 177.584 0.321 0.000 1.178 197 A CA 0.913 53.039 52.037 0.149 0.000 0.734 197 A CB -0.067 19.011 19.000 0.130 0.000 0.774 197 A HN 0.496 nan 8.150 nan 0.000 0.481 198 K N -0.112 120.437 120.400 0.250 0.000 2.506 198 K HA 0.089 4.409 4.320 0.000 0.000 0.204 198 K C -0.010 176.771 176.600 0.301 0.000 1.045 198 K CA -0.412 56.067 56.287 0.321 0.000 1.074 198 K CB 0.235 32.841 32.500 0.176 0.000 0.842 198 K HN 0.275 nan 8.250 nan 0.000 0.514 199 N N 1.580 120.388 118.700 0.179 0.000 2.418 199 N HA -0.116 4.624 4.740 0.000 0.000 0.277 199 N C 0.555 176.120 175.510 0.091 0.000 1.317 199 N CA 0.434 53.527 53.050 0.071 0.000 0.922 199 N CB 0.208 38.669 38.487 -0.044 0.000 1.194 199 N HN 0.205 nan 8.380 nan 0.000 0.485 200 Y N 4.776 125.032 120.300 -0.072 0.000 2.151 200 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 200 Y C 2.073 177.769 175.900 -0.340 0.000 1.166 200 Y CA 1.832 59.837 58.100 -0.159 0.000 1.163 200 Y CB -0.003 38.274 38.460 -0.305 0.000 0.974 200 Y HN 0.691 nan 8.280 nan 0.000 0.511 201 H N -1.064 117.827 119.070 -0.299 0.000 2.321 201 H HA -0.120 4.436 4.556 0.000 0.000 0.300 201 H C 2.356 176.984 175.328 -1.167 0.000 1.087 201 H CA 1.288 56.863 56.048 -0.789 0.000 1.319 201 H CB -0.854 28.192 29.762 -1.193 0.000 1.379 201 H HN 0.483 nan 8.280 nan 0.000 0.501 202 A N 0.850 123.029 122.820 -1.067 0.000 1.865 202 A HA -0.191 4.129 4.320 0.000 0.000 0.217 202 A C 2.417 179.672 177.584 -0.548 0.000 1.191 202 A CA 1.489 52.909 52.037 -1.027 0.000 0.623 202 A CB -1.309 17.296 19.000 -0.658 0.000 0.826 202 A HN 0.458 nan 8.150 nan 0.000 0.444 203 W N -0.325 120.761 121.300 -0.357 0.000 2.335 203 W HA -0.233 4.427 4.660 0.000 0.000 0.311 203 W C 2.728 179.057 176.519 -0.316 0.000 1.213 203 W CA 1.709 58.881 57.345 -0.288 0.000 1.274 203 W CB -0.271 28.984 29.460 -0.342 0.000 1.148 203 W HN 0.534 nan 8.180 nan 0.000 0.498 204 Q N -0.565 119.130 119.800 -0.176 0.000 2.096 204 Q HA -0.318 4.022 4.340 0.000 0.000 0.204 204 Q C 2.099 178.093 176.000 -0.010 0.000 0.982 204 Q CA 2.123 57.820 55.803 -0.176 0.000 0.850 204 Q CB -0.425 28.177 28.738 -0.228 0.000 0.901 204 Q HN 0.399 nan 8.270 nan 0.000 0.422 205 H N 0.243 119.237 119.070 -0.127 0.000 2.293 205 H HA -0.104 4.452 4.556 0.000 0.000 0.300 205 H C 2.119 177.560 175.328 0.188 0.000 1.082 205 H CA 2.261 58.354 56.048 0.075 0.000 1.308 205 H CB -0.046 29.762 29.762 0.078 0.000 1.375 205 H HN 0.160 nan 8.280 nan 0.000 0.495 206 R N 0.079 120.620 120.500 0.069 0.000 2.103 206 R HA -0.195 4.145 4.340 0.000 0.000 0.242 206 R C 2.425 178.724 176.300 -0.001 0.000 1.142 206 R CA 2.140 58.243 56.100 0.006 0.000 0.960 206 R CB -0.070 30.226 30.300 -0.008 0.000 0.858 206 R HN 0.552 nan 8.270 nan 0.000 0.439 207 Q N -1.073 118.710 119.800 -0.029 0.000 2.050 207 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 207 Q C 1.834 177.857 176.000 0.039 0.000 0.980 207 Q CA 1.840 57.546 55.803 -0.162 0.000 0.840 207 Q CB -0.362 28.023 28.738 -0.588 0.000 0.898 207 Q HN 0.507 nan 8.270 nan 0.000 0.424 208 W N 1.177 122.419 121.300 -0.097 0.000 2.338 208 W HA -0.233 4.427 4.660 0.000 0.000 0.304 208 W C 1.802 178.310 176.519 -0.019 0.000 1.212 208 W CA 1.568 58.896 57.345 -0.028 0.000 1.264 208 W CB -0.366 29.077 29.460 -0.029 0.000 1.142 208 W HN -0.156 nan 8.180 nan 0.000 0.512 209 V N 1.629 121.458 119.914 -0.142 0.000 2.216 209 V HA -0.366 3.754 4.120 0.000 0.000 0.243 209 V C 2.358 178.271 176.094 -0.302 0.000 1.044 209 V CA 2.465 64.548 62.300 -0.361 0.000 0.995 209 V CB -1.287 30.404 31.823 -0.221 0.000 0.633 209 V HN 0.235 nan 8.190 nan 0.000 0.446 210 I N -0.326 120.065 120.570 -0.298 0.000 2.181 210 I HA -0.420 3.750 4.170 0.000 0.000 0.247 210 I C 2.662 178.336 176.117 -0.738 0.000 1.081 210 I CA 2.280 63.263 61.300 -0.529 0.000 1.340 210 I CB -0.443 37.203 38.000 -0.590 0.000 1.036 210 I HN 0.462 nan 8.210 nan 0.000 0.417 211 Q N 0.655 120.180 119.800 -0.458 0.000 1.965 211 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 211 Q C 2.167 178.025 176.000 -0.236 0.000 0.981 211 Q CA 1.425 57.108 55.803 -0.201 0.000 0.834 211 Q CB 0.089 28.910 28.738 0.138 0.000 0.900 211 Q HN 0.333 nan 8.270 nan 0.000 0.426 212 E N -0.307 119.616 120.200 -0.461 0.000 2.209 212 E HA -0.163 4.187 4.350 0.000 0.000 0.196 212 E C 0.910 177.013 176.600 -0.828 0.000 0.993 212 E CA 0.996 56.990 56.400 -0.676 0.000 0.819 212 E CB 0.041 29.077 29.700 -1.106 0.000 0.745 212 E HN 0.389 nan 8.360 nan 0.000 0.477 213 F N -0.043 119.686 119.950 -0.370 0.000 2.698 213 F HA 0.296 4.823 4.527 0.000 0.000 0.304 213 F C 0.239 175.910 175.800 -0.215 0.000 1.108 213 F CA -0.523 57.322 58.000 -0.258 0.000 1.263 213 F CB 0.192 39.030 39.000 -0.270 0.000 1.013 213 F HN -0.272 nan 8.300 nan 0.000 0.532 214 R N 0.956 121.381 120.500 -0.125 0.000 3.184 214 R HA -0.210 4.131 4.340 0.000 0.000 0.242 214 R C -0.348 175.861 176.300 -0.152 0.000 0.907 214 R CA 0.318 56.387 56.100 -0.051 0.000 0.618 214 R CB -2.296 28.100 30.300 0.160 0.000 1.016 214 R HN 0.405 nan 8.270 nan 0.000 0.469 215 L N -0.499 120.478 121.223 -0.410 0.000 3.035 215 L HA 0.122 4.462 4.340 0.000 0.000 0.232 215 L C 1.184 177.896 176.870 -0.264 0.000 1.341 215 L CA -0.300 54.391 54.840 -0.248 0.000 1.177 215 L CB -0.278 41.654 42.059 -0.212 0.000 1.555 215 L HN 0.324 nan 8.230 nan 0.000 0.473 216 W N -0.263 121.027 121.300 -0.016 0.000 2.388 216 W HA -0.110 4.550 4.660 0.000 0.000 0.294 216 W C 1.906 178.409 176.519 -0.026 0.000 1.212 216 W CA 0.288 57.616 57.345 -0.029 0.000 1.271 216 W CB -0.258 29.160 29.460 -0.070 0.000 1.126 216 W HN 0.310 nan 8.180 nan 0.000 0.535 217 D N 0.358 120.869 120.400 0.186 0.000 2.339 217 D HA -0.259 4.381 4.640 0.000 0.000 0.189 217 D C 1.363 177.704 176.300 0.068 0.000 1.022 217 D CA 1.795 55.853 54.000 0.097 0.000 0.884 217 D CB -0.655 40.179 40.800 0.057 0.000 0.916 217 D HN 0.153 nan 8.370 nan 0.000 0.453 218 N N -0.554 118.176 118.700 0.051 0.000 2.203 218 N HA 0.013 4.753 4.740 0.000 0.000 0.207 218 N C 1.151 176.707 175.510 0.077 0.000 1.130 218 N CA 0.035 53.111 53.050 0.043 0.000 0.861 218 N CB 0.755 39.247 38.487 0.009 0.000 1.005 218 N HN 0.140 nan 8.380 nan 0.000 0.507 219 E N 0.984 121.250 120.200 0.111 0.000 2.047 219 E HA -0.058 4.292 4.350 0.000 0.000 0.191 219 E C 1.713 178.432 176.600 0.198 0.000 0.987 219 E CA 0.662 57.172 56.400 0.183 0.000 0.799 219 E CB -0.194 29.641 29.700 0.225 0.000 0.752 219 E HN 0.133 nan 8.360 nan 0.000 0.449 220 L N 1.069 122.365 121.223 0.122 0.000 2.081 220 L HA -0.233 4.108 4.340 0.000 0.000 0.212 220 L C 2.409 179.295 176.870 0.026 0.000 1.080 220 L CA 2.161 57.027 54.840 0.043 0.000 0.754 220 L CB -0.685 41.365 42.059 -0.015 0.000 0.893 220 L HN 0.301 nan 8.230 nan 0.000 0.433 221 Q N -2.012 117.821 119.800 0.054 0.000 2.061 221 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 221 Q C 2.272 178.335 176.000 0.106 0.000 0.984 221 Q CA 2.205 58.038 55.803 0.050 0.000 0.846 221 Q CB -0.457 28.315 28.738 0.056 0.000 0.902 221 Q HN 0.619 nan 8.270 nan 0.000 0.421 222 Y N 0.501 120.806 120.300 0.008 0.000 2.097 222 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 222 Y C 2.105 178.022 175.900 0.029 0.000 1.152 222 Y CA 1.541 59.656 58.100 0.026 0.000 1.136 222 Y CB -0.699 37.792 38.460 0.052 0.000 0.975 222 Y HN -0.022 nan 8.280 nan 0.000 0.498 223 V N 0.788 120.727 119.914 0.041 0.000 2.250 223 V HA -0.388 3.732 4.120 0.000 0.000 0.250 223 V C 2.222 178.204 176.094 -0.186 0.000 1.060 223 V CA 2.342 64.570 62.300 -0.119 0.000 1.030 223 V CB -0.809 30.960 31.823 -0.091 0.000 0.643 223 V HN 0.383 nan 8.190 nan 0.000 0.445 224 D N -0.758 119.560 120.400 -0.136 0.000 2.116 224 D HA -0.237 4.403 4.640 0.000 0.000 0.193 224 D C 2.194 178.439 176.300 -0.091 0.000 0.998 224 D CA 1.776 55.699 54.000 -0.128 0.000 0.836 224 D CB -0.340 40.397 40.800 -0.105 0.000 0.951 224 D HN 0.584 nan 8.370 nan 0.000 0.449 225 Q N 0.061 119.815 119.800 -0.077 0.000 2.084 225 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 225 Q C 2.382 178.319 176.000 -0.106 0.000 0.978 225 Q CA 0.891 56.657 55.803 -0.062 0.000 0.844 225 Q CB -0.122 28.606 28.738 -0.016 0.000 0.898 225 Q HN 0.315 nan 8.270 nan 0.000 0.426 226 L N 0.335 121.433 121.223 -0.208 0.000 2.056 226 L HA -0.183 4.157 4.340 0.000 0.000 0.207 226 L C 2.481 179.286 176.870 -0.109 0.000 1.078 226 L CA 0.755 55.485 54.840 -0.184 0.000 0.749 226 L CB -0.384 41.519 42.059 -0.260 0.000 0.901 226 L HN 0.322 nan 8.230 nan 0.000 0.433 227 L N -0.454 120.684 121.223 -0.142 0.000 2.131 227 L HA -0.219 4.121 4.340 0.000 0.000 0.210 227 L C 2.723 179.579 176.870 -0.023 0.000 1.092 227 L CA 1.103 55.876 54.840 -0.113 0.000 0.759 227 L CB -0.469 41.462 42.059 -0.214 0.000 0.903 227 L HN 0.244 nan 8.230 nan 0.000 0.435 228 K N 0.288 120.676 120.400 -0.021 0.000 2.025 228 K HA -0.175 4.145 4.320 0.000 0.000 0.207 228 K C 1.958 178.566 176.600 0.013 0.000 1.049 228 K CA 1.496 57.789 56.287 0.009 0.000 0.933 228 K CB -0.002 32.502 32.500 0.008 0.000 0.714 228 K HN 0.424 nan 8.250 nan 0.000 0.438 229 E N 0.002 120.202 120.200 0.001 0.000 2.077 229 E HA -0.148 4.202 4.350 0.000 0.000 0.193 229 E C 0.368 176.984 176.600 0.027 0.000 0.989 229 E CA 0.813 57.220 56.400 0.011 0.000 0.800 229 E CB 0.129 29.830 29.700 0.001 0.000 0.746 229 E HN 0.127 nan 8.360 nan 0.000 0.452 230 D N -0.230 120.189 120.400 0.032 0.000 2.337 230 D HA 0.004 4.644 4.640 0.000 0.000 0.238 230 D C 0.006 176.362 176.300 0.094 0.000 1.331 230 D CA -0.160 53.876 54.000 0.061 0.000 0.967 230 D CB 1.443 42.280 40.800 0.062 0.000 1.382 230 D HN -0.087 nan 8.370 nan 0.000 0.549 231 V N 4.552 124.539 119.914 0.123 0.000 3.026 231 V HA -0.064 4.056 4.120 0.000 0.000 0.265 231 V C 1.679 177.997 176.094 0.373 0.000 1.121 231 V CA 1.518 63.958 62.300 0.232 0.000 1.142 231 V CB -0.309 31.634 31.823 0.200 0.000 0.730 231 V HN 0.388 nan 8.190 nan 0.000 0.503 232 R N 0.580 121.206 120.500 0.209 0.000 2.310 232 R HA 0.100 4.440 4.340 0.000 0.000 0.202 232 R C 0.709 177.105 176.300 0.161 0.000 0.933 232 R CA -0.089 56.101 56.100 0.149 0.000 1.054 232 R CB -0.275 30.076 30.300 0.085 0.000 0.985 232 R HN 0.391 nan 8.270 nan 0.000 0.489 233 N N 1.628 120.457 118.700 0.215 0.000 2.402 233 N HA -0.058 4.682 4.740 0.000 0.000 0.259 233 N C 0.418 176.065 175.510 0.228 0.000 1.167 233 N CA 0.202 53.347 53.050 0.160 0.000 0.949 233 N CB 0.605 39.151 38.487 0.097 0.000 1.212 233 N HN 0.018 nan 8.380 nan 0.000 0.493 234 N N 1.891 120.667 118.700 0.126 0.000 2.149 234 N HA -0.121 4.619 4.740 0.000 0.000 0.188 234 N C 1.118 176.618 175.510 -0.017 0.000 1.019 234 N CA 1.404 54.508 53.050 0.090 0.000 0.857 234 N CB 0.200 38.686 38.487 -0.001 0.000 0.997 234 N HN 0.402 nan 8.380 nan 0.000 0.426 235 S N -0.838 114.759 115.700 -0.172 0.000 2.383 235 S HA -0.099 4.371 4.470 0.000 0.000 0.229 235 S C 2.052 176.183 174.600 -0.781 0.000 1.030 235 S CA 1.111 58.969 58.200 -0.570 0.000 1.002 235 S CB -0.366 62.347 63.200 -0.813 0.000 0.829 235 S HN 0.178 nan 8.310 nan 0.000 0.467 236 V N 0.171 119.786 119.914 -0.499 0.000 2.307 236 V HA -0.174 3.946 4.120 0.000 0.000 0.245 236 V C 1.974 177.839 176.094 -0.381 0.000 1.045 236 V CA 1.497 63.511 62.300 -0.477 0.000 1.024 236 V CB -0.929 30.711 31.823 -0.306 0.000 0.651 236 V HN 0.556 nan 8.190 nan 0.000 0.449 237 W N 0.619 121.756 121.300 -0.272 0.000 2.338 237 W HA -0.218 4.442 4.660 0.000 0.000 0.304 237 W C 2.545 178.948 176.519 -0.193 0.000 1.212 237 W CA 1.904 59.083 57.345 -0.277 0.000 1.264 237 W CB -0.792 28.522 29.460 -0.243 0.000 1.142 237 W HN 0.330 nan 8.180 nan 0.000 0.512 238 N N 0.178 118.876 118.700 -0.003 0.000 2.120 238 N HA -0.241 4.499 4.740 0.000 0.000 0.188 238 N C 1.724 177.264 175.510 0.050 0.000 1.024 238 N CA 1.918 54.975 53.050 0.011 0.000 0.852 238 N CB -0.499 37.920 38.487 -0.113 0.000 1.003 238 N HN 0.088 nan 8.380 nan 0.000 0.424 239 Q N 0.881 120.592 119.800 -0.148 0.000 2.030 239 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 239 Q C 2.163 178.275 176.000 0.188 0.000 0.986 239 Q CA 1.704 57.514 55.803 0.012 0.000 0.843 239 Q CB -0.363 28.281 28.738 -0.157 0.000 0.904 239 Q HN 0.383 nan 8.270 nan 0.000 0.420 240 R N -0.952 119.562 120.500 0.023 0.000 2.096 240 R HA -0.243 4.097 4.340 0.000 0.000 0.240 240 R C 2.400 178.834 176.300 0.223 0.000 1.139 240 R CA 1.848 57.960 56.100 0.020 0.000 0.952 240 R CB -0.565 29.592 30.300 -0.239 0.000 0.854 240 R HN 0.535 nan 8.270 nan 0.000 0.436 241 H N -0.458 118.772 119.070 0.267 0.000 2.423 241 H HA -0.163 4.393 4.556 0.000 0.000 0.297 241 H C 1.773 177.330 175.328 0.382 0.000 1.075 241 H CA 1.727 58.066 56.048 0.485 0.000 1.342 241 H CB -0.185 29.882 29.762 0.507 0.000 1.395 241 H HN 0.267 nan 8.280 nan 0.000 0.530 242 F N 1.098 121.241 119.950 0.322 0.000 2.075 242 F HA -0.183 4.344 4.527 0.000 0.000 0.297 242 F C 2.382 178.307 175.800 0.207 0.000 1.113 242 F CA 1.414 59.577 58.000 0.272 0.000 1.218 242 F CB -0.871 38.278 39.000 0.248 0.000 0.984 242 F HN -0.060 nan 8.300 nan 0.000 0.472 243 V N 1.356 121.351 119.914 0.135 0.000 2.220 243 V HA -0.357 3.763 4.120 0.000 0.000 0.246 243 V C 2.522 178.453 176.094 -0.271 0.000 1.049 243 V CA 2.475 64.777 62.300 0.002 0.000 1.003 243 V CB -0.791 31.119 31.823 0.146 0.000 0.634 243 V HN 0.406 nan 8.190 nan 0.000 0.444 244 I N 0.127 120.557 120.570 -0.233 0.000 2.118 244 I HA -0.295 3.875 4.170 0.000 0.000 0.241 244 I C 2.605 178.362 176.117 -0.600 0.000 1.070 244 I CA 1.959 62.980 61.300 -0.464 0.000 1.327 244 I CB -0.647 36.985 38.000 -0.614 0.000 1.034 244 I HN 0.272 nan 8.210 nan 0.000 0.405 245 S N 0.795 116.202 115.700 -0.489 0.000 2.374 245 S HA -0.174 4.296 4.470 0.000 0.000 0.227 245 S C 1.598 175.964 174.600 -0.390 0.000 1.037 245 S CA 1.512 59.502 58.200 -0.351 0.000 1.024 245 S CB -0.396 62.721 63.200 -0.137 0.000 0.861 245 S HN 0.481 nan 8.310 nan 0.000 0.456 246 N N 0.490 118.847 118.700 -0.572 0.000 2.412 246 N HA 0.032 4.772 4.740 0.000 0.000 0.184 246 N C 1.478 176.452 175.510 -0.894 0.000 1.101 246 N CA 1.092 53.682 53.050 -0.766 0.000 0.881 246 N CB 0.222 38.026 38.487 -1.138 0.000 0.969 246 N HN 0.644 nan 8.380 nan 0.000 0.459 247 T N -1.737 112.376 114.554 -0.735 0.000 3.535 247 T HA -0.030 4.320 4.350 0.000 0.000 0.223 247 T C 2.097 176.560 174.700 -0.396 0.000 0.933 247 T CA 1.157 62.898 62.100 -0.598 0.000 1.445 247 T CB -0.768 67.813 68.868 -0.478 0.000 1.286 247 T HN 0.080 nan 8.240 nan 0.000 0.436 248 T N -0.866 113.476 114.554 -0.352 0.000 3.009 248 T HA 0.465 4.815 4.350 0.000 0.000 0.258 248 T C 1.388 175.922 174.700 -0.276 0.000 1.063 248 T CA 0.681 62.616 62.100 -0.276 0.000 1.139 248 T CB -1.024 67.692 68.868 -0.254 0.000 0.890 248 T HN 1.518 nan 8.240 nan 0.000 0.471 249 G N 0.213 108.789 108.800 -0.373 0.000 2.746 249 G HA2 -0.161 3.799 3.960 0.000 0.000 0.685 249 G HA3 -0.161 3.799 3.960 0.000 0.000 0.685 249 G C -0.210 174.467 174.900 -0.372 0.000 1.350 249 G CA -0.192 44.721 45.100 -0.311 0.000 0.837 249 G HN 0.331 nan 8.290 nan 0.000 0.564 250 Y N 0.331 120.568 120.300 -0.105 0.000 2.462 250 Y HA 0.217 4.767 4.550 0.000 0.000 0.261 250 Y C 2.888 178.764 175.900 -0.042 0.000 1.146 250 Y CA 1.033 59.085 58.100 -0.080 0.000 1.283 250 Y CB 0.735 39.143 38.460 -0.087 0.000 1.090 250 Y HN 0.473 nan 8.280 nan 0.000 0.526 251 S N -0.473 115.277 115.700 0.083 0.000 2.402 251 S HA -0.185 4.285 4.470 0.000 0.000 0.229 251 S C 0.524 175.147 174.600 0.038 0.000 1.021 251 S CA 0.770 59.008 58.200 0.063 0.000 0.974 251 S CB -0.440 62.780 63.200 0.034 0.000 0.800 251 S HN 0.424 nan 8.310 nan 0.000 0.484 252 D N 1.357 121.756 120.400 -0.002 0.000 2.383 252 D HA 0.023 4.663 4.640 0.000 0.000 0.275 252 D C 1.164 177.470 176.300 0.011 0.000 1.344 252 D CA 0.067 54.058 54.000 -0.014 0.000 0.984 252 D CB 0.376 41.144 40.800 -0.054 0.000 1.104 252 D HN 0.109 nan 8.370 nan 0.000 0.524 253 R N 3.181 123.697 120.500 0.028 0.000 2.133 253 R HA -0.248 4.092 4.340 0.000 0.000 0.247 253 R C 2.048 178.368 176.300 0.032 0.000 1.151 253 R CA 1.442 57.569 56.100 0.045 0.000 0.971 253 R CB -0.301 30.028 30.300 0.049 0.000 0.866 253 R HN 0.555 nan 8.270 nan 0.000 0.447 254 A N 0.553 123.380 122.820 0.012 0.000 1.933 254 A HA -0.106 4.214 4.320 0.000 0.000 0.218 254 A C 2.365 179.950 177.584 0.002 0.000 1.175 254 A CA 1.344 53.384 52.037 0.004 0.000 0.628 254 A CB -0.382 18.613 19.000 -0.009 0.000 0.814 254 A HN 0.120 nan 8.150 nan 0.000 0.444 255 V N -0.299 119.609 119.914 -0.010 0.000 2.244 255 V HA -0.207 3.913 4.120 0.000 0.000 0.244 255 V C 2.425 178.542 176.094 0.038 0.000 1.042 255 V CA 1.831 64.119 62.300 -0.020 0.000 1.006 255 V CB -0.874 30.899 31.823 -0.083 0.000 0.641 255 V HN 0.584 nan 8.190 nan 0.000 0.446 256 L N 0.883 122.147 121.223 0.069 0.000 1.991 256 L HA -0.283 4.057 4.340 0.000 0.000 0.221 256 L C 2.530 179.431 176.870 0.050 0.000 1.079 256 L CA 2.916 57.815 54.840 0.099 0.000 0.778 256 L CB -0.975 41.130 42.059 0.077 0.000 0.893 256 L HN 0.607 nan 8.230 nan 0.000 0.437 257 E N -0.293 119.929 120.200 0.037 0.000 2.048 257 E HA -0.330 4.020 4.350 0.000 0.000 0.202 257 E C 2.454 179.077 176.600 0.039 0.000 1.021 257 E CA 2.199 58.616 56.400 0.027 0.000 0.825 257 E CB -0.575 29.143 29.700 0.030 0.000 0.756 257 E HN 0.464 nan 8.360 nan 0.000 0.454 258 R N 0.036 120.561 120.500 0.042 0.000 2.113 258 R HA -0.225 4.115 4.340 0.000 0.000 0.244 258 R C 2.200 178.562 176.300 0.102 0.000 1.142 258 R CA 1.943 58.074 56.100 0.050 0.000 0.953 258 R CB -0.247 30.063 30.300 0.016 0.000 0.860 258 R HN 0.283 nan 8.270 nan 0.000 0.438 259 E N 0.064 120.339 120.200 0.126 0.000 2.038 259 E HA -0.157 4.193 4.350 0.000 0.000 0.195 259 E C 2.123 178.867 176.600 0.241 0.000 1.000 259 E CA 1.423 57.964 56.400 0.235 0.000 0.803 259 E CB -0.457 29.416 29.700 0.289 0.000 0.750 259 E HN 0.208 nan 8.360 nan 0.000 0.448 260 V N 2.108 122.084 119.914 0.103 0.000 2.287 260 V HA -0.280 3.841 4.120 0.000 0.000 0.248 260 V C 2.538 178.655 176.094 0.039 0.000 1.053 260 V CA 1.703 64.020 62.300 0.029 0.000 1.027 260 V CB -0.555 31.229 31.823 -0.064 0.000 0.646 260 V HN 0.222 nan 8.190 nan 0.000 0.447 261 Q N -0.797 119.037 119.800 0.057 0.000 2.045 261 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 261 Q C 2.157 178.204 176.000 0.078 0.000 0.991 261 Q CA 2.492 58.322 55.803 0.045 0.000 0.851 261 Q CB -0.735 28.038 28.738 0.059 0.000 0.911 261 Q HN 0.784 nan 8.270 nan 0.000 0.418 262 Y N 1.715 122.029 120.300 0.024 0.000 2.128 262 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 262 Y C 2.361 178.308 175.900 0.079 0.000 1.154 262 Y CA 2.218 60.344 58.100 0.043 0.000 1.149 262 Y CB -0.498 37.995 38.460 0.055 0.000 0.976 262 Y HN 0.125 nan 8.280 nan 0.000 0.505 263 T N 1.333 115.980 114.554 0.155 0.000 2.708 263 T HA -0.212 4.138 4.350 0.000 0.000 0.266 263 T C 2.073 176.679 174.700 -0.155 0.000 1.037 263 T CA 1.872 64.028 62.100 0.093 0.000 1.146 263 T CB -0.656 68.348 68.868 0.227 0.000 0.865 263 T HN 0.320 nan 8.240 nan 0.000 0.435 264 L N 0.696 121.815 121.223 -0.173 0.000 2.046 264 L HA -0.112 4.228 4.340 0.000 0.000 0.208 264 L C 2.877 179.602 176.870 -0.242 0.000 1.077 264 L CA 1.305 55.985 54.840 -0.266 0.000 0.747 264 L CB -0.541 41.389 42.059 -0.215 0.000 0.896 264 L HN 0.198 nan 8.230 nan 0.000 0.432 265 E N 0.067 120.157 120.200 -0.183 0.000 2.118 265 E HA -0.235 4.115 4.350 0.000 0.000 0.195 265 E C 2.157 178.636 176.600 -0.202 0.000 0.992 265 E CA 1.523 57.821 56.400 -0.170 0.000 0.804 265 E CB -0.019 29.608 29.700 -0.122 0.000 0.741 265 E HN 0.216 nan 8.360 nan 0.000 0.458 266 M N -0.288 119.154 119.600 -0.264 0.000 2.123 266 M HA -0.036 4.445 4.480 0.000 0.000 0.263 266 M C 2.415 178.618 176.300 -0.160 0.000 1.069 266 M CA 1.076 56.252 55.300 -0.206 0.000 1.133 266 M CB -0.856 31.645 32.600 -0.165 0.000 1.356 266 M HN 0.180 nan 8.290 nan 0.000 0.415 267 I N 0.139 120.555 120.570 -0.257 0.000 2.163 267 I HA -0.359 3.811 4.170 0.000 0.000 0.243 267 I C 2.354 178.385 176.117 -0.144 0.000 1.085 267 I CA 1.417 62.547 61.300 -0.283 0.000 1.347 267 I CB -0.490 37.145 38.000 -0.609 0.000 1.044 267 I HN 0.332 nan 8.210 nan 0.000 0.408 268 K N 0.356 120.630 120.400 -0.209 0.000 2.044 268 K HA -0.220 4.100 4.320 0.000 0.000 0.210 268 K C 1.990 178.573 176.600 -0.029 0.000 1.049 268 K CA 1.449 57.598 56.287 -0.230 0.000 0.927 268 K CB -0.250 32.088 32.500 -0.270 0.000 0.713 268 K HN 0.099 nan 8.250 nan 0.000 0.443 269 L N -0.077 121.132 121.223 -0.024 0.000 2.141 269 L HA -0.087 4.253 4.340 0.000 0.000 0.209 269 L C 0.565 177.481 176.870 0.077 0.000 1.094 269 L CA 1.353 56.213 54.840 0.033 0.000 0.763 269 L CB 0.160 42.222 42.059 0.005 0.000 0.908 269 L HN -0.091 nan 8.230 nan 0.000 0.437 270 V N 0.656 120.615 119.914 0.074 0.000 2.564 270 V HA 0.195 4.315 4.120 0.000 0.000 0.259 270 V C -1.611 174.580 176.094 0.162 0.000 0.936 270 V CA -0.726 61.650 62.300 0.127 0.000 0.867 270 V CB 1.340 33.229 31.823 0.109 0.000 1.076 270 V HN 0.031 nan 8.190 nan 0.000 0.476 271 P HA -0.155 nan 4.420 nan 0.000 0.221 271 P C 0.782 178.233 177.300 0.253 0.000 1.145 271 P CA 1.439 64.689 63.100 0.250 0.000 0.795 271 P CB 0.302 32.099 31.700 0.161 0.000 0.775 272 H N -1.858 117.403 119.070 0.319 0.000 2.551 272 H HA 0.121 4.677 4.556 0.000 0.000 0.271 272 H C 0.714 176.197 175.328 0.258 0.000 0.984 272 H CA -0.239 56.014 56.048 0.341 0.000 1.164 272 H CB -0.439 29.460 29.762 0.227 0.000 1.437 272 H HN 0.025 nan 8.280 nan 0.000 0.550 273 N N 1.652 120.497 118.700 0.243 0.000 2.421 273 N HA -0.080 4.660 4.740 0.000 0.000 0.260 273 N C 1.055 176.520 175.510 -0.074 0.000 1.173 273 N CA 0.154 53.244 53.050 0.066 0.000 0.960 273 N CB 0.384 38.886 38.487 0.024 0.000 1.273 273 N HN 0.380 nan 8.380 nan 0.000 0.497 274 E N 1.880 121.891 120.200 -0.315 0.000 2.267 274 E HA -0.185 4.165 4.350 0.000 0.000 0.197 274 E C 0.842 177.225 176.600 -0.362 0.000 0.998 274 E CA 0.837 56.860 56.400 -0.629 0.000 0.830 274 E CB 0.280 29.561 29.700 -0.698 0.000 0.751 274 E HN 0.604 nan 8.360 nan 0.000 0.491 275 S N 0.109 115.579 115.700 -0.383 0.000 2.348 275 S HA -0.175 4.295 4.470 0.000 0.000 0.221 275 S C 2.006 176.063 174.600 -0.906 0.000 1.033 275 S CA 1.043 58.883 58.200 -0.599 0.000 1.010 275 S CB -0.278 62.489 63.200 -0.721 0.000 0.891 275 S HN 0.505 nan 8.310 nan 0.000 0.442 276 A N 0.683 122.857 122.820 -1.076 0.000 1.892 276 A HA -0.177 4.143 4.320 0.000 0.000 0.218 276 A C 1.849 179.149 177.584 -0.473 0.000 1.188 276 A CA 1.706 53.073 52.037 -1.117 0.000 0.631 276 A CB -1.242 17.326 19.000 -0.721 0.000 0.822 276 A HN 0.669 nan 8.150 nan 0.000 0.447 277 W N 0.406 121.516 121.300 -0.317 0.000 2.318 277 W HA -0.203 4.457 4.660 0.000 0.000 0.313 277 W C 2.211 178.675 176.519 -0.092 0.000 1.221 277 W CA 1.485 58.767 57.345 -0.105 0.000 1.266 277 W CB -0.529 28.853 29.460 -0.130 0.000 1.150 277 W HN 0.355 nan 8.180 nan 0.000 0.496 278 N N -0.923 117.793 118.700 0.026 0.000 2.149 278 N HA -0.251 4.490 4.740 0.000 0.000 0.188 278 N C 1.362 176.880 175.510 0.013 0.000 1.019 278 N CA 1.694 54.725 53.050 -0.031 0.000 0.857 278 N CB -1.272 37.158 38.487 -0.096 0.000 0.997 278 N HN 0.213 nan 8.380 nan 0.000 0.426 279 Y N 1.438 121.655 120.300 -0.138 0.000 2.089 279 Y HA -0.141 4.409 4.550 0.000 0.000 0.282 279 Y C 2.284 178.192 175.900 0.012 0.000 1.139 279 Y CA 1.018 59.114 58.100 -0.008 0.000 1.123 279 Y CB -0.925 37.623 38.460 0.147 0.000 0.980 279 Y HN -0.001 nan 8.280 nan 0.000 0.493 280 L N 1.310 122.559 121.223 0.043 0.000 1.991 280 L HA -0.313 4.027 4.340 0.000 0.000 0.221 280 L C 2.535 179.399 176.870 -0.010 0.000 1.079 280 L CA 2.792 57.619 54.840 -0.021 0.000 0.778 280 L CB -1.110 41.002 42.059 0.089 0.000 0.893 280 L HN 0.374 nan 8.230 nan 0.000 0.437 281 K N -1.161 119.258 120.400 0.032 0.000 2.032 281 K HA -0.156 4.164 4.320 0.000 0.000 0.209 281 K C 2.012 178.517 176.600 -0.158 0.000 1.048 281 K CA 1.571 57.759 56.287 -0.166 0.000 0.927 281 K CB -0.799 31.485 32.500 -0.359 0.000 0.712 281 K HN 0.518 nan 8.250 nan 0.000 0.441 282 G N 1.961 110.668 108.800 -0.155 0.000 2.469 282 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 282 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 282 G C 1.492 176.246 174.900 -0.243 0.000 1.136 282 G CA 1.314 46.309 45.100 -0.177 0.000 0.759 282 G HN 0.578 nan 8.290 nan 0.000 0.562 283 I N -2.510 117.827 120.570 -0.387 0.000 3.059 283 I HA 0.277 4.447 4.170 0.000 0.000 0.270 283 I C 2.004 177.923 176.117 -0.331 0.000 1.238 283 I CA 0.606 61.601 61.300 -0.509 0.000 1.478 283 I CB -0.067 37.441 38.000 -0.820 0.000 1.097 283 I HN 0.097 nan 8.210 nan 0.000 0.455 284 L N 0.857 121.944 121.223 -0.225 0.000 2.537 284 L HA 0.086 4.426 4.340 0.000 0.000 0.224 284 L C 2.746 179.604 176.870 -0.019 0.000 1.065 284 L CA 0.301 55.039 54.840 -0.170 0.000 0.860 284 L CB -0.458 41.469 42.059 -0.221 0.000 1.086 284 L HN 0.249 nan 8.230 nan 0.000 0.482 285 Q N 0.494 120.273 119.800 -0.035 0.000 2.077 285 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 285 Q C 1.084 177.103 176.000 0.032 0.000 0.989 285 Q CA 2.147 57.950 55.803 0.000 0.000 0.853 285 Q CB -0.483 28.227 28.738 -0.046 0.000 0.907 285 Q HN 0.348 nan 8.270 nan 0.000 0.418 286 D N 0.406 120.817 120.400 0.018 0.000 2.144 286 D HA -0.100 4.540 4.640 0.000 0.000 0.199 286 D C 2.020 178.358 176.300 0.065 0.000 0.984 286 D CA 0.878 54.900 54.000 0.036 0.000 0.834 286 D CB -0.069 40.749 40.800 0.030 0.000 0.955 286 D HN 0.202 nan 8.370 nan 0.000 0.465 287 R N -0.127 120.433 120.500 0.100 0.000 2.148 287 R HA 0.171 4.511 4.340 0.000 0.000 0.223 287 R C 0.866 177.247 176.300 0.134 0.000 1.088 287 R CA 0.729 56.913 56.100 0.139 0.000 0.985 287 R CB -0.348 30.097 30.300 0.242 0.000 0.880 287 R HN 0.193 nan 8.270 nan 0.000 0.451 288 G N 0.289 109.186 108.800 0.161 0.000 3.438 288 G HA2 -0.125 3.835 3.960 0.000 0.000 0.684 288 G HA3 -0.125 3.835 3.960 0.000 0.000 0.684 288 G C 0.396 175.426 174.900 0.218 0.000 1.192 288 G CA -0.664 44.515 45.100 0.132 0.000 1.013 288 G HN 0.108 nan 8.290 nan 0.000 0.530 289 L N 1.595 122.933 121.223 0.191 0.000 2.079 289 L HA -0.163 4.177 4.340 0.000 0.000 0.210 289 L C 3.150 180.157 176.870 0.228 0.000 1.081 289 L CA 2.332 57.321 54.840 0.248 0.000 0.752 289 L CB -0.491 41.687 42.059 0.199 0.000 0.896 289 L HN 0.849 nan 8.230 nan 0.000 0.433 290 S N -0.263 115.514 115.700 0.129 0.000 2.399 290 S HA -0.261 4.209 4.470 0.000 0.000 0.231 290 S C 1.987 176.594 174.600 0.011 0.000 1.022 290 S CA 0.925 59.169 58.200 0.073 0.000 0.983 290 S CB -0.545 62.681 63.200 0.043 0.000 0.803 290 S HN 0.408 nan 8.310 nan 0.000 0.480 291 R N 0.606 121.070 120.500 -0.060 0.000 2.261 291 R HA -0.107 4.233 4.340 0.000 0.000 0.236 291 R C -0.499 175.445 176.300 -0.594 0.000 1.141 291 R CA 0.979 56.871 56.100 -0.347 0.000 1.001 291 R CB -0.152 29.855 30.300 -0.488 0.000 0.866 291 R HN 0.581 nan 8.270 nan 0.000 0.468 292 Y N 0.161 120.472 120.300 0.020 0.000 2.863 292 Y HA 0.312 4.862 4.550 0.000 0.000 0.348 292 Y C -1.619 174.285 175.900 0.006 0.000 1.028 292 Y CA -2.675 55.431 58.100 0.011 0.000 1.213 292 Y CB 1.480 39.946 38.460 0.010 0.000 1.120 292 Y HN 0.013 nan 8.280 nan 0.000 0.598 293 P HA -0.217 nan 4.420 nan 0.000 0.216 293 P C 0.778 178.108 177.300 0.049 0.000 1.153 293 P CA 1.599 64.731 63.100 0.052 0.000 0.858 293 P CB 0.615 32.329 31.700 0.023 0.000 0.789 294 N N -0.281 118.450 118.700 0.052 0.000 2.289 294 N HA -0.115 4.625 4.740 0.000 0.000 0.184 294 N C 1.815 177.328 175.510 0.006 0.000 1.016 294 N CA 0.465 53.532 53.050 0.028 0.000 0.872 294 N CB -1.129 37.375 38.487 0.029 0.000 0.973 294 N HN 0.089 nan 8.380 nan 0.000 0.433 295 L N 0.978 122.211 121.223 0.016 0.000 1.971 295 L HA -0.148 4.192 4.340 0.000 0.000 0.215 295 L C 2.082 178.904 176.870 -0.080 0.000 1.072 295 L CA 1.422 56.233 54.840 -0.048 0.000 0.758 295 L CB -1.241 40.803 42.059 -0.025 0.000 0.889 295 L HN 0.134 nan 8.230 nan 0.000 0.433 296 L N 0.561 121.757 121.223 -0.045 0.000 1.991 296 L HA -0.315 4.025 4.340 0.000 0.000 0.221 296 L C 2.354 179.199 176.870 -0.043 0.000 1.079 296 L CA 2.264 57.069 54.840 -0.059 0.000 0.778 296 L CB -1.600 40.446 42.059 -0.021 0.000 0.893 296 L HN 0.499 nan 8.230 nan 0.000 0.437 297 N N -0.205 118.487 118.700 -0.014 0.000 2.036 297 N HA -0.243 4.497 4.740 0.000 0.000 0.195 297 N C 1.774 177.271 175.510 -0.021 0.000 1.037 297 N CA 1.967 55.014 53.050 -0.004 0.000 0.855 297 N CB -0.512 37.978 38.487 0.004 0.000 1.033 297 N HN 0.617 nan 8.380 nan 0.000 0.423 298 Q N 0.429 120.205 119.800 -0.041 0.000 2.135 298 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 298 Q C 2.289 178.243 176.000 -0.076 0.000 0.981 298 Q CA 0.828 56.595 55.803 -0.060 0.000 0.856 298 Q CB -0.151 28.539 28.738 -0.079 0.000 0.902 298 Q HN 0.425 nan 8.270 nan 0.000 0.425 299 L N 0.182 121.347 121.223 -0.097 0.000 2.072 299 L HA -0.165 4.175 4.340 0.000 0.000 0.205 299 L C 2.327 179.188 176.870 -0.016 0.000 1.079 299 L CA 0.757 55.547 54.840 -0.085 0.000 0.752 299 L CB -0.418 41.555 42.059 -0.143 0.000 0.906 299 L HN 0.256 nan 8.230 nan 0.000 0.436 300 L N -0.237 120.978 121.223 -0.014 0.000 2.127 300 L HA -0.261 4.079 4.340 0.000 0.000 0.211 300 L C 2.124 179.008 176.870 0.024 0.000 1.089 300 L CA 1.039 55.887 54.840 0.014 0.000 0.757 300 L CB -0.646 41.426 42.059 0.022 0.000 0.899 300 L HN 0.313 nan 8.230 nan 0.000 0.434 301 D N 0.012 120.420 120.400 0.014 0.000 2.218 301 D HA -0.129 4.511 4.640 0.000 0.000 0.204 301 D C 2.286 178.622 176.300 0.060 0.000 0.976 301 D CA 1.081 55.096 54.000 0.026 0.000 0.853 301 D CB -0.002 40.803 40.800 0.008 0.000 0.939 301 D HN 0.343 nan 8.370 nan 0.000 0.481 302 L N 0.571 121.833 121.223 0.064 0.000 2.418 302 L HA -0.061 4.279 4.340 0.000 0.000 0.218 302 L C 2.379 179.350 176.870 0.169 0.000 1.125 302 L CA 0.292 55.220 54.840 0.146 0.000 0.835 302 L CB -0.230 41.879 42.059 0.083 0.000 0.953 302 L HN -0.042 nan 8.230 nan 0.000 0.454 303 Q N 0.326 120.184 119.800 0.097 0.000 2.103 303 Q HA -0.240 4.100 4.340 0.000 0.000 0.213 303 Q C -0.275 175.755 176.000 0.049 0.000 1.008 303 Q CA 2.115 57.955 55.803 0.063 0.000 0.879 303 Q CB -1.632 27.128 28.738 0.038 0.000 0.946 303 Q HN 0.459 nan 8.270 nan 0.000 0.413 304 P HA -0.130 nan 4.420 nan 0.000 0.199 304 P C 1.309 178.595 177.300 -0.023 0.000 1.085 304 P CA 2.033 65.141 63.100 0.014 0.000 0.924 304 P CB -0.239 31.473 31.700 0.020 0.000 0.736 305 S N -2.819 112.832 115.700 -0.081 0.000 2.650 305 S HA 0.009 4.479 4.470 0.000 0.000 0.219 305 S C 0.305 174.608 174.600 -0.495 0.000 0.960 305 S CA 0.374 58.410 58.200 -0.274 0.000 0.925 305 S CB -1.136 61.851 63.200 -0.356 0.000 0.775 305 S HN 0.317 nan 8.310 nan 0.000 0.525 306 H N 0.118 119.207 119.070 0.032 0.000 2.904 306 H HA 0.435 4.991 4.556 0.000 0.000 0.242 306 H C 0.089 175.431 175.328 0.024 0.000 1.193 306 H CA -0.305 55.766 56.048 0.039 0.000 0.946 306 H CB 0.342 30.134 29.762 0.051 0.000 2.135 306 H HN 0.252 nan 8.280 nan 0.000 0.652 307 S N 1.415 117.156 115.700 0.069 0.000 2.600 307 S HA 0.548 5.018 4.470 0.000 0.000 0.265 307 S C 0.292 174.832 174.600 -0.099 0.000 1.325 307 S CA 0.295 58.498 58.200 0.006 0.000 1.002 307 S CB 0.517 63.713 63.200 -0.006 0.000 0.921 307 S HN 0.564 nan 8.310 nan 0.000 0.554 308 S N 1.513 117.112 115.700 -0.169 0.000 2.622 308 S HA 0.406 4.876 4.470 0.000 0.000 0.275 308 S C -2.776 171.617 174.600 -0.345 0.000 1.112 308 S CA -0.876 57.152 58.200 -0.286 0.000 0.837 308 S CB 1.152 64.062 63.200 -0.483 0.000 1.082 308 S HN 0.452 nan 8.310 nan 0.000 0.456 309 P HA -0.047 nan 4.420 nan 0.000 0.222 309 P C 1.000 178.059 177.300 -0.402 0.000 1.147 309 P CA 1.104 63.959 63.100 -0.408 0.000 0.790 309 P CB -0.282 31.163 31.700 -0.426 0.000 0.780 310 Y N -0.065 119.981 120.300 -0.424 0.000 2.133 310 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 310 Y C 2.837 178.222 175.900 -0.859 0.000 1.134 310 Y CA 0.249 57.927 58.100 -0.702 0.000 1.133 310 Y CB -1.058 36.663 38.460 -1.233 0.000 0.987 310 Y HN -0.164 nan 8.280 nan 0.000 0.502 311 L N 0.109 120.808 121.223 -0.873 0.000 1.970 311 L HA -0.271 4.069 4.340 0.000 0.000 0.212 311 L C 2.171 178.962 176.870 -0.131 0.000 1.071 311 L CA 1.379 55.917 54.840 -0.502 0.000 0.751 311 L CB -0.489 41.466 42.059 -0.172 0.000 0.889 311 L HN 0.205 nan 8.230 nan 0.000 0.432 312 I N 0.560 121.035 120.570 -0.158 0.000 2.151 312 I HA -0.326 3.844 4.170 0.000 0.000 0.243 312 I C 2.904 178.978 176.117 -0.072 0.000 1.080 312 I CA 1.721 62.951 61.300 -0.115 0.000 1.339 312 I CB -2.095 35.788 38.000 -0.195 0.000 1.039 312 I HN 0.396 nan 8.210 nan 0.000 0.409 313 A N 0.700 123.484 122.820 -0.060 0.000 1.883 313 A HA -0.257 4.063 4.320 0.000 0.000 0.217 313 A C 2.408 180.119 177.584 0.212 0.000 1.186 313 A CA 1.572 53.677 52.037 0.114 0.000 0.624 313 A CB -1.256 17.917 19.000 0.288 0.000 0.822 313 A HN 0.387 nan 8.150 nan 0.000 0.444 314 F N 0.498 120.479 119.950 0.052 0.000 2.091 314 F HA -0.236 4.291 4.527 0.000 0.000 0.299 314 F C 2.103 177.915 175.800 0.019 0.000 1.103 314 F CA 1.673 59.736 58.000 0.105 0.000 1.228 314 F CB -0.142 38.995 39.000 0.228 0.000 0.984 314 F HN 0.158 nan 8.300 nan 0.000 0.477 315 L N -0.487 120.877 121.223 0.234 0.000 2.013 315 L HA -0.302 4.038 4.340 0.000 0.000 0.212 315 L C 2.253 179.017 176.870 -0.176 0.000 1.073 315 L CA 1.321 56.104 54.840 -0.094 0.000 0.753 315 L CB -1.081 40.895 42.059 -0.138 0.000 0.890 315 L HN 0.057 nan 8.230 nan 0.000 0.432 316 V N -0.452 119.502 119.914 0.067 0.000 2.407 316 V HA -0.272 3.848 4.120 0.000 0.000 0.248 316 V C 2.095 178.301 176.094 0.187 0.000 1.055 316 V CA 1.827 64.246 62.300 0.199 0.000 1.049 316 V CB -0.632 31.325 31.823 0.224 0.000 0.662 316 V HN 0.445 nan 8.190 nan 0.000 0.455 317 D N 0.217 120.711 120.400 0.156 0.000 2.117 317 D HA -0.092 4.548 4.640 0.000 0.000 0.198 317 D C 2.128 178.495 176.300 0.111 0.000 0.982 317 D CA 1.295 55.364 54.000 0.115 0.000 0.828 317 D CB -0.102 40.696 40.800 -0.004 0.000 0.967 317 D HN 0.409 nan 8.370 nan 0.000 0.464 318 I N 0.125 120.757 120.570 0.103 0.000 2.113 318 I HA -0.297 3.873 4.170 0.000 0.000 0.238 318 I C 2.351 178.515 176.117 0.078 0.000 1.070 318 I CA 1.147 62.489 61.300 0.070 0.000 1.332 318 I CB -0.556 37.423 38.000 -0.035 0.000 1.044 318 I HN 0.030 nan 8.210 nan 0.000 0.402 319 Y N 0.906 121.269 120.300 0.104 0.000 2.151 319 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 319 Y C 2.763 178.689 175.900 0.044 0.000 1.166 319 Y CA 1.418 59.553 58.100 0.058 0.000 1.163 319 Y CB -0.316 38.176 38.460 0.053 0.000 0.974 319 Y HN 0.261 nan 8.280 nan 0.000 0.511 320 E N 0.641 120.981 120.200 0.233 0.000 2.049 320 E HA -0.302 4.048 4.350 0.000 0.000 0.198 320 E C 1.705 178.375 176.600 0.117 0.000 1.007 320 E CA 1.832 58.334 56.400 0.169 0.000 0.809 320 E CB -0.176 29.619 29.700 0.160 0.000 0.749 320 E HN 0.375 nan 8.360 nan 0.000 0.450 321 D N -0.608 119.856 120.400 0.107 0.000 2.144 321 D HA -0.122 4.518 4.640 0.000 0.000 0.200 321 D C 2.071 178.403 176.300 0.054 0.000 0.978 321 D CA 1.156 55.205 54.000 0.081 0.000 0.833 321 D CB 0.019 40.871 40.800 0.088 0.000 0.961 321 D HN 0.240 nan 8.370 nan 0.000 0.470 322 M N -0.418 119.224 119.600 0.069 0.000 2.080 322 M HA -0.140 4.340 4.480 0.000 0.000 0.260 322 M C 2.241 178.523 176.300 -0.030 0.000 1.068 322 M CA 1.148 56.474 55.300 0.045 0.000 1.109 322 M CB -0.352 32.309 32.600 0.102 0.000 1.342 322 M HN 0.084 nan 8.290 nan 0.000 0.405 323 L N -0.437 120.732 121.223 -0.090 0.000 2.265 323 L HA -0.181 4.159 4.340 0.000 0.000 0.215 323 L C 2.282 178.907 176.870 -0.407 0.000 1.117 323 L CA 0.828 55.465 54.840 -0.338 0.000 0.782 323 L CB -0.518 41.224 42.059 -0.528 0.000 0.914 323 L HN 0.264 nan 8.230 nan 0.000 0.441 324 E N 0.414 120.527 120.200 -0.144 0.000 2.072 324 E HA -0.088 4.262 4.350 0.000 0.000 0.190 324 E C 0.974 177.570 176.600 -0.006 0.000 0.982 324 E CA 0.768 57.166 56.400 -0.004 0.000 0.803 324 E CB 0.177 29.915 29.700 0.064 0.000 0.755 324 E HN 0.348 nan 8.360 nan 0.000 0.453 325 N N 1.662 120.352 118.700 -0.017 0.000 2.575 325 N HA 0.025 4.765 4.740 0.000 0.000 0.275 325 N C -0.892 174.605 175.510 -0.023 0.000 1.202 325 N CA 0.028 53.072 53.050 -0.009 0.000 0.945 325 N CB 0.539 39.026 38.487 -0.001 0.000 1.247 325 N HN 0.192 nan 8.380 nan 0.000 0.510 326 Q N 0.309 120.084 119.800 -0.042 0.000 2.374 326 Q HA -0.210 4.131 4.340 0.000 0.000 0.363 326 Q C 0.533 176.513 176.000 -0.033 0.000 1.274 326 Q CA 0.263 56.039 55.803 -0.044 0.000 1.135 326 Q CB -1.317 27.410 28.738 -0.020 0.000 1.271 326 Q HN 0.637 nan 8.270 nan 0.000 0.304 327 C N -0.656 118.620 119.300 -0.040 0.000 2.517 327 C HA 0.488 4.948 4.460 0.000 0.000 0.357 327 C C 0.556 175.534 174.990 -0.019 0.000 1.485 327 C CA -1.082 57.924 59.018 -0.020 0.000 2.148 327 C CB 0.925 28.661 27.740 -0.006 0.000 2.019 327 C HN 0.559 nan 8.230 nan 0.000 0.576 328 D N 1.626 122.021 120.400 -0.009 0.000 2.345 328 D HA 0.183 4.824 4.640 0.000 0.000 0.247 328 D C 0.002 176.294 176.300 -0.013 0.000 1.108 328 D CA 0.657 54.651 54.000 -0.009 0.000 0.894 328 D CB 0.236 41.035 40.800 -0.003 0.000 1.203 328 D HN 0.673 nan 8.370 nan 0.000 0.430 329 N N 1.325 120.014 118.700 -0.018 0.000 2.783 329 N HA -0.191 4.550 4.740 0.000 0.000 0.247 329 N C 1.028 176.516 175.510 -0.038 0.000 1.089 329 N CA 0.422 53.457 53.050 -0.025 0.000 0.690 329 N CB -0.773 37.700 38.487 -0.024 0.000 0.991 329 N HN 0.428 nan 8.380 nan 0.000 0.552 330 K N 1.496 121.874 120.400 -0.036 0.000 2.044 330 K HA -0.250 4.070 4.320 0.000 0.000 0.224 330 K C 1.791 178.360 176.600 -0.051 0.000 1.056 330 K CA 2.548 58.807 56.287 -0.046 0.000 0.962 330 K CB -0.324 32.157 32.500 -0.031 0.000 0.730 330 K HN 0.585 nan 8.250 nan 0.000 0.453 331 E N -0.454 119.723 120.200 -0.039 0.000 2.051 331 E HA -0.226 4.124 4.350 0.000 0.000 0.192 331 E C 1.807 178.367 176.600 -0.067 0.000 0.991 331 E CA 1.656 58.032 56.400 -0.041 0.000 0.799 331 E CB -0.361 29.321 29.700 -0.029 0.000 0.748 331 E HN 0.483 nan 8.360 nan 0.000 0.449 332 D N 0.142 120.500 120.400 -0.069 0.000 2.133 332 D HA -0.209 4.431 4.640 0.000 0.000 0.192 332 D C 1.838 178.041 176.300 -0.161 0.000 1.001 332 D CA 1.520 55.466 54.000 -0.091 0.000 0.844 332 D CB -0.091 40.669 40.800 -0.067 0.000 0.944 332 D HN 0.187 nan 8.370 nan 0.000 0.447 333 I N 0.875 121.338 120.570 -0.178 0.000 2.113 333 I HA -0.197 3.973 4.170 0.000 0.000 0.238 333 I C 2.642 178.555 176.117 -0.340 0.000 1.070 333 I CA 0.719 61.825 61.300 -0.324 0.000 1.332 333 I CB -1.427 36.471 38.000 -0.170 0.000 1.044 333 I HN 0.290 nan 8.210 nan 0.000 0.402 334 L N 1.144 122.267 121.223 -0.168 0.000 1.991 334 L HA -0.336 4.004 4.340 0.000 0.000 0.221 334 L C 2.362 179.162 176.870 -0.117 0.000 1.079 334 L CA 2.246 57.029 54.840 -0.095 0.000 0.778 334 L CB -0.647 41.393 42.059 -0.032 0.000 0.893 334 L HN 0.363 nan 8.230 nan 0.000 0.437 335 N N 0.333 118.961 118.700 -0.120 0.000 2.120 335 N HA -0.202 4.538 4.740 0.000 0.000 0.188 335 N C 1.705 177.132 175.510 -0.139 0.000 1.024 335 N CA 1.458 54.445 53.050 -0.104 0.000 0.852 335 N CB -0.244 38.192 38.487 -0.084 0.000 1.003 335 N HN 0.436 nan 8.380 nan 0.000 0.424 336 K N 0.835 121.093 120.400 -0.238 0.000 2.063 336 K HA -0.049 4.271 4.320 0.000 0.000 0.208 336 K C 2.097 178.571 176.600 -0.210 0.000 1.048 336 K CA 1.348 57.468 56.287 -0.278 0.000 0.928 336 K CB -0.137 32.039 32.500 -0.540 0.000 0.713 336 K HN 0.143 nan 8.250 nan 0.000 0.442 337 A N 1.414 124.083 122.820 -0.253 0.000 1.858 337 A HA -0.130 4.190 4.320 0.000 0.000 0.216 337 A C 2.156 179.745 177.584 0.008 0.000 1.190 337 A CA 1.292 53.325 52.037 -0.005 0.000 0.617 337 A CB -0.695 18.330 19.000 0.042 0.000 0.827 337 A HN 0.156 nan 8.150 nan 0.000 0.443 338 L N -0.697 120.510 121.223 -0.027 0.000 2.083 338 L HA -0.198 4.142 4.340 0.000 0.000 0.209 338 L C 2.616 179.466 176.870 -0.032 0.000 1.083 338 L CA 1.747 56.575 54.840 -0.020 0.000 0.752 338 L CB -0.605 41.438 42.059 -0.026 0.000 0.899 338 L HN 0.578 nan 8.230 nan 0.000 0.433 339 E N 0.840 121.014 120.200 -0.045 0.000 2.058 339 E HA -0.237 4.113 4.350 0.000 0.000 0.194 339 E C 2.333 178.898 176.600 -0.059 0.000 0.997 339 E CA 1.332 57.704 56.400 -0.047 0.000 0.801 339 E CB -0.041 29.630 29.700 -0.047 0.000 0.746 339 E HN 0.473 nan 8.360 nan 0.000 0.450 340 L N 0.229 121.420 121.223 -0.054 0.000 2.017 340 L HA -0.234 4.106 4.340 0.000 0.000 0.208 340 L C 2.876 179.623 176.870 -0.205 0.000 1.073 340 L CA 1.053 55.831 54.840 -0.104 0.000 0.745 340 L CB -0.573 41.461 42.059 -0.042 0.000 0.894 340 L HN 0.372 nan 8.230 nan 0.000 0.432 341 C N -0.129 119.088 119.300 -0.138 0.000 2.396 341 C HA -0.202 4.258 4.460 0.000 0.000 0.277 341 C C 2.773 177.690 174.990 -0.120 0.000 1.231 341 C CA 1.066 60.010 59.018 -0.123 0.000 1.775 341 C CB -0.705 27.064 27.740 0.048 0.000 2.036 341 C HN 0.503 nan 8.230 nan 0.000 0.484 342 E N 0.828 120.978 120.200 -0.084 0.000 2.046 342 E HA -0.048 4.302 4.350 0.000 0.000 0.190 342 E C 1.928 178.469 176.600 -0.098 0.000 0.982 342 E CA 1.026 57.389 56.400 -0.060 0.000 0.800 342 E CB -0.369 29.308 29.700 -0.039 0.000 0.756 342 E HN 0.570 nan 8.360 nan 0.000 0.449 343 I N 0.347 120.841 120.570 -0.127 0.000 2.248 343 I HA -0.315 3.855 4.170 0.000 0.000 0.248 343 I C 2.115 178.121 176.117 -0.185 0.000 1.107 343 I CA 0.911 62.131 61.300 -0.133 0.000 1.373 343 I CB -0.254 37.668 38.000 -0.130 0.000 1.055 343 I HN 0.159 nan 8.210 nan 0.000 0.418 344 L N 0.312 121.341 121.223 -0.323 0.000 1.988 344 L HA -0.152 4.188 4.340 0.000 0.000 0.207 344 L C 2.864 179.594 176.870 -0.232 0.000 1.071 344 L CA 1.423 55.976 54.840 -0.478 0.000 0.744 344 L CB -0.782 40.542 42.059 -1.225 0.000 0.893 344 L HN 0.185 nan 8.230 nan 0.000 0.433 345 A N -0.379 122.369 122.820 -0.120 0.000 1.978 345 A HA -0.170 4.150 4.320 0.000 0.000 0.220 345 A C 2.257 179.872 177.584 0.052 0.000 1.170 345 A CA 1.584 53.682 52.037 0.102 0.000 0.636 345 A CB -0.213 18.878 19.000 0.152 0.000 0.810 345 A HN 0.230 nan 8.150 nan 0.000 0.448 346 K N -1.247 119.150 120.400 -0.005 0.000 2.276 346 K HA 0.129 4.449 4.320 0.000 0.000 0.198 346 K C 1.680 178.270 176.600 -0.017 0.000 1.052 346 K CA 1.205 57.489 56.287 -0.005 0.000 0.984 346 K CB 0.157 32.649 32.500 -0.014 0.000 0.836 346 K HN 0.738 nan 8.250 nan 0.000 0.490 347 E N 0.120 120.295 120.200 -0.041 0.000 3.249 347 E HA 0.028 4.378 4.350 0.000 0.000 0.184 347 E C 1.293 177.860 176.600 -0.056 0.000 1.163 347 E CA 0.029 56.403 56.400 -0.044 0.000 1.353 347 E CB 0.424 30.095 29.700 -0.049 0.000 1.466 347 E HN -0.189 nan 8.360 nan 0.000 0.502 348 K N 0.844 121.189 120.400 -0.092 0.000 2.280 348 K HA -0.095 4.225 4.320 0.000 0.000 0.202 348 K C -0.253 176.285 176.600 -0.103 0.000 1.047 348 K CA 1.394 57.614 56.287 -0.112 0.000 0.942 348 K CB 0.130 32.537 32.500 -0.154 0.000 0.739 348 K HN 0.017 nan 8.250 nan 0.000 0.457 349 D N -1.722 118.640 120.400 -0.064 0.000 3.285 349 D HA 0.035 4.675 4.640 0.000 0.000 0.273 349 D C 0.281 176.674 176.300 0.154 0.000 1.295 349 D CA 0.087 54.113 54.000 0.045 0.000 0.762 349 D CB 0.092 40.961 40.800 0.116 0.000 1.379 349 D HN 0.071 nan 8.370 nan 0.000 0.612 350 T N -1.413 113.194 114.554 0.087 0.000 2.833 350 T HA -0.183 4.167 4.350 0.000 0.000 0.269 350 T C 2.014 176.784 174.700 0.116 0.000 1.054 350 T CA 0.535 62.697 62.100 0.103 0.000 1.135 350 T CB -0.156 68.742 68.868 0.051 0.000 0.869 350 T HN 0.284 nan 8.240 nan 0.000 0.466 351 I N 1.339 121.964 120.570 0.092 0.000 2.399 351 I HA -0.063 4.107 4.170 0.000 0.000 0.254 351 I C 2.057 178.221 176.117 0.077 0.000 1.146 351 I CA 1.270 62.609 61.300 0.066 0.000 1.412 351 I CB -0.257 37.769 38.000 0.043 0.000 1.076 351 I HN 0.100 nan 8.210 nan 0.000 0.432 352 R N 0.047 120.634 120.500 0.146 0.000 2.609 352 R HA 0.084 4.424 4.340 0.000 0.000 0.326 352 R C 1.833 178.255 176.300 0.203 0.000 1.090 352 R CA 0.001 56.162 56.100 0.101 0.000 1.072 352 R CB 0.058 30.375 30.300 0.027 0.000 1.330 352 R HN 0.444 nan 8.270 nan 0.000 0.572 353 K N 0.364 120.905 120.400 0.235 0.000 2.059 353 K HA -0.200 4.120 4.320 0.000 0.000 0.212 353 K C 0.931 177.645 176.600 0.189 0.000 1.050 353 K CA 1.319 57.756 56.287 0.250 0.000 0.927 353 K CB -0.008 32.583 32.500 0.152 0.000 0.714 353 K HN 0.009 nan 8.250 nan 0.000 0.447 354 E N 0.280 120.547 120.200 0.112 0.000 2.153 354 E HA -0.191 4.159 4.350 0.000 0.000 0.194 354 E C 1.873 178.528 176.600 0.091 0.000 0.988 354 E CA 1.110 57.560 56.400 0.084 0.000 0.811 354 E CB -0.345 29.380 29.700 0.042 0.000 0.746 354 E HN 0.545 nan 8.360 nan 0.000 0.466 355 Y N -0.522 119.704 120.300 -0.123 0.000 2.176 355 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 355 Y C 2.053 177.868 175.900 -0.143 0.000 1.122 355 Y CA 1.373 59.326 58.100 -0.245 0.000 1.128 355 Y CB -0.704 37.425 38.460 -0.551 0.000 1.005 355 Y HN -0.016 nan 8.280 nan 0.000 0.509 356 W N 0.891 122.235 121.300 0.072 0.000 2.338 356 W HA -0.187 4.473 4.660 0.000 0.000 0.304 356 W C 2.527 179.011 176.519 -0.058 0.000 1.212 356 W CA 1.234 58.554 57.345 -0.041 0.000 1.264 356 W CB -0.236 29.255 29.460 0.052 0.000 1.142 356 W HN -0.088 nan 8.180 nan 0.000 0.512 357 R N -0.748 119.884 120.500 0.219 0.000 2.081 357 R HA -0.210 4.130 4.340 0.000 0.000 0.235 357 R C 2.071 178.414 176.300 0.072 0.000 1.131 357 R CA 1.807 57.983 56.100 0.127 0.000 0.960 357 R CB -1.137 29.229 30.300 0.110 0.000 0.856 357 R HN 0.321 nan 8.270 nan 0.000 0.436 358 Y N 1.720 121.978 120.300 -0.070 0.000 2.145 358 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 358 Y C 2.093 177.907 175.900 -0.144 0.000 1.145 358 Y CA 1.341 59.375 58.100 -0.110 0.000 1.148 358 Y CB -0.143 38.234 38.460 -0.138 0.000 0.981 358 Y HN -0.135 nan 8.280 nan 0.000 0.507 359 I N 0.744 121.170 120.570 -0.240 0.000 2.099 359 I HA -0.279 3.891 4.170 0.000 0.000 0.239 359 I C 2.753 178.762 176.117 -0.180 0.000 1.066 359 I CA 1.825 62.959 61.300 -0.278 0.000 1.324 359 I CB -2.040 35.856 38.000 -0.173 0.000 1.037 359 I HN 0.443 nan 8.210 nan 0.000 0.401 360 G N 0.097 108.866 108.800 -0.052 0.000 2.469 360 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 360 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 360 G C 1.978 176.823 174.900 -0.092 0.000 1.136 360 G CA 0.841 45.922 45.100 -0.031 0.000 0.759 360 G HN 0.304 nan 8.290 nan 0.000 0.562 361 R N 0.078 120.492 120.500 -0.143 0.000 2.092 361 R HA 0.007 4.347 4.340 0.000 0.000 0.231 361 R C 2.937 179.092 176.300 -0.241 0.000 1.119 361 R CA 1.367 57.370 56.100 -0.163 0.000 0.970 361 R CB -0.069 30.144 30.300 -0.145 0.000 0.864 361 R HN 0.371 nan 8.270 nan 0.000 0.440 362 S N 0.678 116.145 115.700 -0.388 0.000 2.355 362 S HA -0.069 4.401 4.470 0.000 0.000 0.222 362 S C 1.845 176.289 174.600 -0.259 0.000 1.031 362 S CA 0.902 58.865 58.200 -0.396 0.000 0.993 362 S CB -0.180 62.682 63.200 -0.564 0.000 0.859 362 S HN 0.241 nan 8.310 nan 0.000 0.453 363 L N 1.343 122.460 121.223 -0.176 0.000 2.042 363 L HA -0.162 4.178 4.340 0.000 0.000 0.210 363 L C 2.944 179.760 176.870 -0.090 0.000 1.076 363 L CA 1.191 55.988 54.840 -0.071 0.000 0.749 363 L CB -0.605 41.475 42.059 0.034 0.000 0.893 363 L HN 0.322 nan 8.230 nan 0.000 0.432 364 Q N -0.420 119.326 119.800 -0.090 0.000 2.050 364 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 364 Q C 2.464 178.403 176.000 -0.101 0.000 0.980 364 Q CA 1.883 57.644 55.803 -0.070 0.000 0.840 364 Q CB -0.306 28.394 28.738 -0.063 0.000 0.898 364 Q HN 0.361 nan 8.270 nan 0.000 0.424 365 S N 0.597 116.213 115.700 -0.140 0.000 2.420 365 S HA -0.170 4.300 4.470 0.000 0.000 0.237 365 S C 1.377 175.876 174.600 -0.169 0.000 1.023 365 S CA 1.849 59.964 58.200 -0.141 0.000 0.991 365 S CB 0.048 63.156 63.200 -0.154 0.000 0.792 365 S HN 0.494 nan 8.310 nan 0.000 0.488 366 K N -2.007 118.224 120.400 -0.282 0.000 2.477 366 K HA 0.279 4.599 4.320 0.000 0.000 0.208 366 K C 0.392 176.761 176.600 -0.385 0.000 1.117 366 K CA -0.209 55.858 56.287 -0.367 0.000 1.039 366 K CB 0.186 32.396 32.500 -0.482 0.000 0.937 366 K HN 0.242 nan 8.250 nan 0.000 0.570 367 H N 0.851 119.904 119.070 -0.028 0.000 3.078 367 H HA 0.203 4.759 4.556 0.000 0.000 0.263 367 H C -0.178 175.135 175.328 -0.026 0.000 1.177 367 H CA -0.367 55.667 56.048 -0.022 0.000 1.128 367 H CB 0.730 30.482 29.762 -0.018 0.000 1.623 367 H HN 0.227 nan 8.280 nan 0.000 0.592 368 S N 1.067 116.798 115.700 0.051 0.000 2.601 368 S HA 0.114 4.585 4.470 0.000 0.000 0.271 368 S C 1.625 176.237 174.600 0.020 0.000 1.305 368 S CA -0.727 57.486 58.200 0.022 0.000 1.022 368 S CB 1.975 65.173 63.200 -0.005 0.000 0.940 368 S HN 0.542 nan 8.310 nan 0.000 0.525 369 R N 0.892 121.398 120.500 0.010 0.000 2.170 369 R HA -0.123 4.217 4.340 0.000 0.000 0.242 369 R C 0.906 177.209 176.300 0.004 0.000 1.145 369 R CA 1.593 57.697 56.100 0.007 0.000 0.984 369 R CB -0.452 29.847 30.300 -0.001 0.000 0.869 369 R HN 0.633 nan 8.270 nan 0.000 0.455 370 E N 0.875 121.075 120.200 -0.001 0.000 2.371 370 E HA 0.019 4.369 4.350 0.000 0.000 0.194 370 E C 1.849 178.446 176.600 -0.006 0.000 1.012 370 E CA 0.683 57.080 56.400 -0.004 0.000 0.860 370 E CB 0.163 29.858 29.700 -0.009 0.000 0.811 370 E HN 0.383 nan 8.360 nan 0.000 0.502 371 S N 1.951 117.648 115.700 -0.005 0.000 2.374 371 S HA -0.173 4.297 4.470 0.000 0.000 0.227 371 S C 1.507 176.103 174.600 -0.006 0.000 1.037 371 S CA 1.743 59.936 58.200 -0.012 0.000 1.024 371 S CB -0.212 62.977 63.200 -0.017 0.000 0.861 371 S HN 0.482 nan 8.310 nan 0.000 0.456 372 D N -0.032 120.371 120.400 0.005 0.000 2.349 372 D HA 0.013 4.653 4.640 0.000 0.000 0.214 372 D C 0.085 176.386 176.300 0.002 0.000 1.063 372 D CA -0.013 53.991 54.000 0.006 0.000 0.847 372 D CB 0.008 40.817 40.800 0.015 0.000 0.933 372 D HN 0.217 nan 8.370 nan 0.000 0.513 373 I N 2.577 123.147 120.570 -0.000 0.000 2.371 373 I HA 0.263 4.433 4.170 0.000 0.000 0.290 373 I C -1.962 174.153 176.117 -0.003 0.000 1.028 373 I CA -2.250 59.049 61.300 -0.001 0.000 1.345 373 I CB 0.420 38.418 38.000 -0.002 0.000 1.407 373 I HN -0.225 nan 8.210 nan 0.000 0.501 374 P HA 0.129 nan 4.420 nan 0.000 0.269 374 P C 0.658 177.956 177.300 -0.004 0.000 1.215 374 P CA -0.213 62.885 63.100 -0.003 0.000 0.780 374 P CB 0.730 32.429 31.700 -0.002 0.000 0.898 375 A N 1.950 124.767 122.820 -0.005 0.000 1.986 375 A HA -0.211 4.109 4.320 0.000 0.000 0.220 375 A C 2.062 179.644 177.584 -0.004 0.000 1.171 375 A CA 2.292 54.326 52.037 -0.005 0.000 0.640 375 A CB -1.584 17.413 19.000 -0.005 0.000 0.811 375 A HN 0.630 nan 8.150 nan 0.000 0.451 376 S N -0.834 114.864 115.700 -0.004 0.000 2.428 376 S HA 0.080 4.550 4.470 0.000 0.000 0.230 376 S C 0.952 175.550 174.600 -0.003 0.000 1.014 376 S CA 0.550 58.748 58.200 -0.003 0.000 0.957 376 S CB -0.922 62.277 63.200 -0.003 0.000 0.784 376 S HN 0.214 nan 8.310 nan 0.000 0.499 377 V N 0.000 119.912 119.914 -0.003 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 377 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556