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 1p7c_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSHAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA N 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.388 176.300 0.146 0.000 1.140 46 M CA 0.000 55.332 55.300 0.053 0.000 0.988 46 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 47 P HA 0.385 nan 4.420 nan 0.000 0.268 47 P C -0.017 177.358 177.300 0.126 0.000 1.208 47 P CA 0.612 63.771 63.100 0.099 0.000 0.777 47 P CB 0.435 32.170 31.700 0.059 0.000 0.875 48 T N -0.587 114.014 114.554 0.078 0.000 2.929 48 T HA 0.621 4.971 4.350 0.000 0.000 0.284 48 T C -0.599 174.111 174.700 0.015 0.000 1.014 48 T CA -0.820 61.296 62.100 0.026 0.000 1.051 48 T CB 0.964 69.812 68.868 -0.032 0.000 1.028 48 T HN 0.252 nan 8.240 nan 0.000 0.485 49 L N 2.178 123.406 121.223 0.009 0.000 2.362 49 L HA 0.752 5.092 4.340 0.000 0.000 0.275 49 L C -1.458 175.425 176.870 0.022 0.000 0.998 49 L CA -1.114 53.739 54.840 0.022 0.000 0.820 49 L CB 1.777 43.866 42.059 0.050 0.000 1.270 49 L HN 0.789 nan 8.230 nan 0.000 0.415 50 L N 5.137 126.370 121.223 0.016 0.000 2.287 50 L HA 0.624 4.964 4.340 0.000 0.000 0.287 50 L C -0.699 176.199 176.870 0.046 0.000 1.022 50 L CA -0.026 54.830 54.840 0.027 0.000 0.814 50 L CB 1.121 43.178 42.059 -0.002 0.000 1.217 50 L HN 0.650 nan 8.230 nan 0.000 0.420 51 R N 3.736 124.291 120.500 0.093 0.000 2.445 51 R HA 0.800 5.140 4.340 0.000 0.000 0.308 51 R C -1.482 174.866 176.300 0.080 0.000 0.961 51 R CA -0.744 55.422 56.100 0.110 0.000 0.862 51 R CB 2.093 32.503 30.300 0.184 0.000 1.144 51 R HN 0.474 nan 8.270 nan 0.000 0.447 52 V N 4.132 124.063 119.914 0.028 0.000 2.524 52 V HA 0.305 4.425 4.120 0.000 0.000 0.297 52 V C -1.350 174.798 176.094 0.089 0.000 1.035 52 V CA -0.953 61.397 62.300 0.083 0.000 0.867 52 V CB 1.337 33.191 31.823 0.053 0.000 1.004 52 V HN 0.649 nan 8.190 nan 0.000 0.426 53 Y N 4.873 125.343 120.300 0.284 0.000 2.369 53 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 53 Y C -0.014 176.036 175.900 0.249 0.000 0.961 53 Y CA -0.765 57.511 58.100 0.293 0.000 1.186 53 Y CB 1.346 39.933 38.460 0.212 0.000 1.139 53 Y HN 0.475 nan 8.280 nan 0.000 0.494 54 I N 4.162 124.957 120.570 0.375 0.000 2.315 54 I HA 0.282 4.452 4.170 0.000 0.000 0.291 54 I C -0.026 176.259 176.117 0.280 0.000 1.006 54 I CA 0.172 61.650 61.300 0.295 0.000 1.265 54 I CB 0.631 38.786 38.000 0.259 0.000 1.387 54 I HN 0.614 nan 8.210 nan 0.000 0.475 55 D N 3.184 123.708 120.400 0.206 0.000 2.752 55 D HA 0.796 5.436 4.640 0.000 0.000 0.313 55 D C -0.374 175.839 176.300 -0.145 0.000 1.225 55 D CA 0.134 54.207 54.000 0.122 0.000 0.976 55 D CB 2.519 43.452 40.800 0.222 0.000 1.443 55 D HN 0.673 nan 8.370 nan 0.000 0.515 56 G N 0.127 108.544 108.800 -0.638 0.000 2.343 56 G HA2 0.042 4.003 3.960 0.000 0.000 0.562 56 G HA3 0.042 4.003 3.960 0.000 0.000 0.562 56 G C -2.982 171.376 174.900 -0.903 0.000 1.269 56 G CA -0.966 43.316 45.100 -1.363 0.000 1.011 56 G HN 0.387 nan 8.290 nan 0.000 0.498 57 P HA 0.284 nan 4.420 nan 0.000 0.266 57 P C 0.228 177.544 177.300 0.028 0.000 1.195 57 P CA 0.270 63.321 63.100 -0.081 0.000 0.768 57 P CB -0.094 31.630 31.700 0.040 0.000 0.838 58 H N 0.179 119.397 119.070 0.247 0.000 2.852 58 H HA 0.383 4.939 4.556 0.000 0.000 0.362 58 H C 1.317 176.786 175.328 0.235 0.000 1.122 58 H CA -0.083 56.091 56.048 0.210 0.000 1.419 58 H CB -0.283 29.630 29.762 0.251 0.000 1.401 58 H HN 0.777 nan 8.280 nan 0.000 0.609 59 G N 1.646 110.559 108.800 0.188 0.000 2.141 59 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 59 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 59 G C 0.635 175.503 174.900 -0.053 0.000 0.984 59 G CA 0.321 45.515 45.100 0.156 0.000 0.660 59 G HN 0.621 nan 8.290 nan 0.000 0.525 60 M N -0.287 119.137 119.600 -0.293 0.000 2.492 60 M HA 0.351 4.831 4.480 0.000 0.000 0.255 60 M C 1.883 177.862 176.300 -0.535 0.000 1.139 60 M CA 1.346 56.294 55.300 -0.587 0.000 1.096 60 M CB 0.590 32.645 32.600 -0.910 0.000 1.360 60 M HN 1.198 nan 8.290 nan 0.000 0.480 61 G N 1.797 110.390 108.800 -0.346 0.000 2.138 61 G HA2 -0.233 3.727 3.960 0.000 0.000 0.193 61 G HA3 -0.233 3.727 3.960 0.000 0.000 0.193 61 G C 0.780 175.630 174.900 -0.084 0.000 0.998 61 G CA 0.534 45.549 45.100 -0.141 0.000 0.668 61 G HN 0.471 nan 8.290 nan 0.000 0.516 62 K N -0.079 120.181 120.400 -0.234 0.000 2.032 62 K HA -0.105 4.215 4.320 0.000 0.000 0.209 62 K C 2.231 178.904 176.600 0.121 0.000 1.048 62 K CA 2.248 58.547 56.287 0.021 0.000 0.927 62 K CB -0.545 31.961 32.500 0.010 0.000 0.712 62 K HN 0.205 nan 8.250 nan 0.000 0.441 63 T N 0.591 115.210 114.554 0.109 0.000 2.746 63 T HA -0.109 4.241 4.350 0.000 0.000 0.267 63 T C 1.777 176.510 174.700 0.055 0.000 1.039 63 T CA 1.923 64.111 62.100 0.147 0.000 1.142 63 T CB -0.432 68.539 68.868 0.172 0.000 0.866 63 T HN 0.438 nan 8.240 nan 0.000 0.444 64 T N 1.648 116.230 114.554 0.048 0.000 2.684 64 T HA -0.127 4.223 4.350 0.000 0.000 0.267 64 T C 2.254 176.948 174.700 -0.010 0.000 1.036 64 T CA 1.772 63.882 62.100 0.017 0.000 1.148 64 T CB -0.723 68.168 68.868 0.037 0.000 0.863 64 T HN 0.402 nan 8.240 nan 0.000 0.436 65 T N 2.074 116.659 114.554 0.051 0.000 2.720 65 T HA -0.151 4.199 4.350 0.000 0.000 0.268 65 T C 2.461 177.130 174.700 -0.052 0.000 1.037 65 T CA 1.913 64.037 62.100 0.040 0.000 1.144 65 T CB -0.774 68.189 68.868 0.157 0.000 0.864 65 T HN 0.714 nan 8.240 nan 0.000 0.444 66 T N 0.923 115.419 114.554 -0.096 0.000 2.777 66 T HA -0.101 4.249 4.350 0.000 0.000 0.266 66 T C 1.973 176.404 174.700 -0.447 0.000 1.040 66 T CA 0.745 62.700 62.100 -0.241 0.000 1.141 66 T CB -0.332 68.394 68.868 -0.237 0.000 0.868 66 T HN 0.258 nan 8.240 nan 0.000 0.444 67 Q N 0.919 120.417 119.800 -0.503 0.000 2.084 67 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 67 Q C 2.558 178.435 176.000 -0.206 0.000 0.978 67 Q CA 1.176 56.735 55.803 -0.406 0.000 0.844 67 Q CB -0.466 28.118 28.738 -0.257 0.000 0.898 67 Q HN 0.552 nan 8.270 nan 0.000 0.426 68 L N 0.216 121.355 121.223 -0.140 0.000 2.083 68 L HA -0.203 4.137 4.340 0.000 0.000 0.209 68 L C 2.430 179.247 176.870 -0.089 0.000 1.083 68 L CA 0.488 55.276 54.840 -0.088 0.000 0.752 68 L CB -0.412 41.612 42.059 -0.057 0.000 0.899 68 L HN 0.192 nan 8.230 nan 0.000 0.433 69 L N -0.616 120.543 121.223 -0.107 0.000 2.005 69 L HA -0.157 4.183 4.340 0.000 0.000 0.207 69 L C 2.401 179.216 176.870 -0.092 0.000 1.072 69 L CA 1.558 56.342 54.840 -0.093 0.000 0.744 69 L CB -0.320 41.683 42.059 -0.093 0.000 0.895 69 L HN -0.104 nan 8.230 nan 0.000 0.433 70 V N 0.110 119.951 119.914 -0.123 0.000 2.332 70 V HA -0.319 3.801 4.120 0.000 0.000 0.248 70 V C 2.771 178.822 176.094 -0.071 0.000 1.055 70 V CA 1.640 63.881 62.300 -0.098 0.000 1.038 70 V CB -1.323 30.427 31.823 -0.121 0.000 0.651 70 V HN 0.612 nan 8.190 nan 0.000 0.450 71 A N -0.457 122.318 122.820 -0.076 0.000 2.024 71 A HA -0.157 4.163 4.320 0.000 0.000 0.220 71 A C 2.076 179.634 177.584 -0.043 0.000 1.164 71 A CA 1.395 53.401 52.037 -0.052 0.000 0.643 71 A CB -0.613 18.357 19.000 -0.051 0.000 0.806 71 A HN 0.526 nan 8.150 nan 0.000 0.451 72 L N -1.158 120.036 121.223 -0.047 0.000 2.651 72 L HA 0.032 4.372 4.340 0.000 0.000 0.236 72 L C 1.310 178.160 176.870 -0.034 0.000 1.173 72 L CA 0.547 55.363 54.840 -0.039 0.000 0.843 72 L CB -1.379 40.654 42.059 -0.043 0.000 0.964 72 L HN 0.705 nan 8.230 nan 0.000 0.454 73 G N -2.594 106.185 108.800 -0.034 0.000 2.434 73 G HA2 0.201 4.161 3.960 0.000 0.000 0.671 73 G HA3 0.201 4.161 3.960 0.000 0.000 0.671 73 G C 0.258 175.142 174.900 -0.027 0.000 1.280 73 G CA -0.477 44.607 45.100 -0.027 0.000 0.975 73 G HN 0.372 nan 8.290 nan 0.000 0.510 74 S N -2.923 112.764 115.700 -0.022 0.000 1.312 74 S HA 0.381 4.851 4.470 0.000 0.000 0.250 74 S C 2.552 177.140 174.600 -0.020 0.000 0.638 74 S CA 3.339 61.526 58.200 -0.021 0.000 1.075 74 S CB -1.925 61.261 63.200 -0.024 0.000 1.133 74 S HN 3.430 nan 8.310 nan 0.000 0.493 75 R N -0.031 120.456 120.500 -0.022 0.000 3.297 75 R HA -0.371 3.969 4.340 0.000 0.000 0.236 75 R C 1.352 177.638 176.300 -0.022 0.000 0.828 75 R CA 3.169 59.257 56.100 -0.020 0.000 1.802 75 R CB -2.954 27.336 30.300 -0.016 0.000 1.548 75 R HN 1.200 nan 8.270 nan 0.000 0.579 76 D N 0.747 121.134 120.400 -0.021 0.000 2.363 76 D HA 0.113 4.753 4.640 0.000 0.000 0.226 76 D C 0.787 177.073 176.300 -0.024 0.000 1.020 76 D CA 1.395 55.382 54.000 -0.021 0.000 0.892 76 D CB 0.070 40.860 40.800 -0.016 0.000 0.900 76 D HN 0.954 nan 8.370 nan 0.000 0.531 77 D N -0.949 119.435 120.400 -0.027 0.000 2.497 77 D HA 0.127 4.768 4.640 0.000 0.000 0.256 77 D C 0.194 176.472 176.300 -0.037 0.000 1.273 77 D CA -0.369 53.613 54.000 -0.030 0.000 0.812 77 D CB 0.345 41.131 40.800 -0.023 0.000 1.190 77 D HN 0.061 nan 8.370 nan 0.000 0.524 78 I N 1.474 122.019 120.570 -0.040 0.000 2.569 78 I HA 0.570 4.740 4.170 0.000 0.000 0.290 78 I C -1.591 174.497 176.117 -0.048 0.000 1.088 78 I CA -1.097 60.174 61.300 -0.048 0.000 1.047 78 I CB 1.896 39.868 38.000 -0.046 0.000 1.237 78 I HN -0.028 nan 8.210 nan 0.000 0.421 79 V N 3.967 123.841 119.914 -0.067 0.000 2.841 79 V HA 0.551 4.672 4.120 0.000 0.000 0.310 79 V C -1.579 174.481 176.094 -0.058 0.000 1.090 79 V CA -0.773 61.490 62.300 -0.062 0.000 0.930 79 V CB 1.600 33.366 31.823 -0.095 0.000 1.014 79 V HN 0.696 nan 8.190 nan 0.000 0.425 80 Y N 3.396 123.591 120.300 -0.175 0.000 2.328 80 Y HA 0.746 5.296 4.550 0.000 0.000 0.337 80 Y C -0.356 175.398 175.900 -0.242 0.000 1.008 80 Y CA -1.546 56.441 58.100 -0.188 0.000 1.129 80 Y CB 1.816 40.216 38.460 -0.100 0.000 1.185 80 Y HN 0.609 nan 8.280 nan 0.000 0.476 81 V N 9.662 129.216 119.914 -0.600 0.000 2.294 81 V HA 0.341 4.462 4.120 0.000 0.000 0.272 81 V C -2.121 173.461 176.094 -0.854 0.000 1.027 81 V CA -1.683 60.143 62.300 -0.791 0.000 0.823 81 V CB 0.482 31.719 31.823 -0.977 0.000 1.030 81 V HN 0.668 nan 8.190 nan 0.000 0.457 82 P HA 0.258 nan 4.420 nan 0.000 0.277 82 P C -0.151 177.026 177.300 -0.204 0.000 1.271 82 P CA -0.653 62.021 63.100 -0.711 0.000 0.795 82 P CB 1.011 32.421 31.700 -0.484 0.000 1.101 83 E N 1.246 121.394 120.200 -0.088 0.000 2.417 83 E HA 0.021 4.371 4.350 0.000 0.000 0.261 83 E C -1.571 174.766 176.600 -0.438 0.000 1.000 83 E CA -1.184 55.120 56.400 -0.160 0.000 0.919 83 E CB -0.037 29.628 29.700 -0.059 0.000 0.955 83 E HN 0.296 nan 8.360 nan 0.000 0.455 84 P HA -0.015 nan 4.420 nan 0.000 0.225 84 P C 0.620 177.325 177.300 -0.991 0.000 1.768 84 P CA 0.030 62.682 63.100 -0.746 0.000 0.943 84 P CB 0.159 31.433 31.700 -0.710 0.000 1.936 85 M N 0.791 119.967 119.600 -0.708 0.000 2.144 85 M HA -0.116 4.364 4.480 0.000 0.000 0.260 85 M C 2.050 178.260 176.300 -0.150 0.000 1.067 85 M CA 2.315 57.399 55.300 -0.359 0.000 1.095 85 M CB -1.678 30.846 32.600 -0.128 0.000 1.365 85 M HN 0.220 nan 8.290 nan 0.000 0.406 86 T N -2.164 112.291 114.554 -0.166 0.000 3.023 86 T HA -0.158 4.192 4.350 0.000 0.000 0.266 86 T C 1.743 176.399 174.700 -0.074 0.000 1.093 86 T CA 0.680 62.726 62.100 -0.091 0.000 1.129 86 T CB -0.463 68.351 68.868 -0.089 0.000 0.899 86 T HN 0.364 nan 8.240 nan 0.000 0.491 87 Y N 0.637 120.804 120.300 -0.221 0.000 2.133 87 Y HA -0.033 4.517 4.550 0.000 0.000 0.287 87 Y C 2.058 178.007 175.900 0.081 0.000 1.134 87 Y CA 1.655 59.680 58.100 -0.125 0.000 1.133 87 Y CB -0.413 37.923 38.460 -0.206 0.000 0.987 87 Y HN 0.201 nan 8.280 nan 0.000 0.502 88 W N 0.363 121.731 121.300 0.113 0.000 2.342 88 W HA -0.170 4.491 4.660 0.000 0.000 0.297 88 W C 2.124 178.624 176.519 -0.032 0.000 1.213 88 W CA 1.240 58.620 57.345 0.058 0.000 1.251 88 W CB -0.891 28.623 29.460 0.091 0.000 1.136 88 W HN 0.112 nan 8.180 nan 0.000 0.526 89 R N -1.203 119.403 120.500 0.177 0.000 2.237 89 R HA 0.121 4.461 4.340 0.000 0.000 0.195 89 R C 1.707 178.010 176.300 0.005 0.000 0.956 89 R CA 0.728 56.881 56.100 0.088 0.000 1.029 89 R CB -0.795 29.554 30.300 0.082 0.000 0.972 89 R HN 0.170 nan 8.270 nan 0.000 0.493 90 V N -0.962 118.922 119.914 -0.050 0.000 3.177 90 V HA 0.114 4.234 4.120 0.000 0.000 0.219 90 V C 1.914 177.911 176.094 -0.161 0.000 1.344 90 V CA 0.066 62.316 62.300 -0.083 0.000 1.324 90 V CB -0.195 31.590 31.823 -0.063 0.000 1.165 90 V HN -0.072 nan 8.190 nan 0.000 0.510 91 L N 1.158 122.233 121.223 -0.247 0.000 2.072 91 L HA 0.109 4.449 4.340 0.000 0.000 0.205 91 L C 2.505 179.049 176.870 -0.543 0.000 1.079 91 L CA 2.006 56.655 54.840 -0.317 0.000 0.752 91 L CB -0.853 41.083 42.059 -0.205 0.000 0.906 91 L HN 0.517 nan 8.230 nan 0.000 0.436 92 G N -0.721 107.435 108.800 -1.075 0.000 2.426 92 G HA2 0.366 4.326 3.960 0.000 0.000 0.214 92 G HA3 0.366 4.326 3.960 0.000 0.000 0.214 92 G C 0.427 175.135 174.900 -0.320 0.000 1.156 92 G CA 0.754 45.264 45.100 -0.983 0.000 0.802 92 G HN 0.461 nan 8.290 nan 0.000 0.534 93 A N -1.333 121.349 122.820 -0.231 0.000 2.515 93 A HA 0.634 4.954 4.320 0.000 0.000 0.292 93 A C -0.794 176.751 177.584 -0.064 0.000 1.065 93 A CA -0.063 51.919 52.037 -0.091 0.000 0.641 93 A CB 0.330 19.311 19.000 -0.031 0.000 1.306 93 A HN 0.487 nan 8.150 nan 0.000 0.441 94 S N 0.127 115.809 115.700 -0.030 0.000 2.430 94 S HA 0.462 4.932 4.470 0.000 0.000 0.289 94 S C -0.053 174.553 174.600 0.009 0.000 1.143 94 S CA 0.351 58.542 58.200 -0.014 0.000 1.067 94 S CB -0.445 62.749 63.200 -0.011 0.000 0.964 94 S HN 0.761 nan 8.310 nan 0.000 0.485 95 E N 2.861 123.077 120.200 0.025 0.000 2.222 95 E HA -0.173 4.178 4.350 0.000 0.000 0.189 95 E C 0.601 177.228 176.600 0.046 0.000 1.415 95 E CA 0.667 57.094 56.400 0.045 0.000 0.689 95 E CB -1.601 28.119 29.700 0.033 0.000 1.107 95 E HN 0.733 nan 8.360 nan 0.000 0.350 96 T N -0.147 114.441 114.554 0.057 0.000 2.821 96 T HA -0.120 4.230 4.350 0.000 0.000 0.267 96 T C 1.809 176.506 174.700 -0.005 0.000 1.046 96 T CA 1.305 63.416 62.100 0.018 0.000 1.139 96 T CB -0.004 68.870 68.868 0.010 0.000 0.871 96 T HN 0.325 nan 8.240 nan 0.000 0.454 97 I N 1.484 122.072 120.570 0.030 0.000 2.163 97 I HA -0.239 3.931 4.170 0.000 0.000 0.243 97 I C 2.909 179.119 176.117 0.154 0.000 1.085 97 I CA 1.325 62.666 61.300 0.069 0.000 1.347 97 I CB -0.490 37.568 38.000 0.097 0.000 1.044 97 I HN 0.197 nan 8.210 nan 0.000 0.408 98 A N 0.732 123.612 122.820 0.100 0.000 1.883 98 A HA -0.298 4.022 4.320 0.000 0.000 0.217 98 A C 2.090 179.728 177.584 0.090 0.000 1.186 98 A CA 2.388 54.481 52.037 0.093 0.000 0.624 98 A CB -0.921 18.109 19.000 0.049 0.000 0.822 98 A HN 0.502 nan 8.150 nan 0.000 0.444 99 N N 0.245 118.976 118.700 0.052 0.000 2.094 99 N HA -0.148 4.592 4.740 0.000 0.000 0.191 99 N C 1.452 176.967 175.510 0.008 0.000 1.023 99 N CA 2.053 55.120 53.050 0.028 0.000 0.857 99 N CB -0.445 38.049 38.487 0.011 0.000 1.013 99 N HN 0.545 nan 8.380 nan 0.000 0.426 100 I N -0.847 119.709 120.570 -0.024 0.000 2.202 100 I HA -0.277 3.893 4.170 0.000 0.000 0.242 100 I C 1.524 177.534 176.117 -0.178 0.000 1.091 100 I CA 1.108 62.323 61.300 -0.142 0.000 1.368 100 I CB -0.308 37.530 38.000 -0.269 0.000 1.058 100 I HN 0.157 nan 8.210 nan 0.000 0.410 101 Y N 0.283 120.567 120.300 -0.026 0.000 2.314 101 Y HA -0.164 4.386 4.550 0.000 0.000 0.293 101 Y C 2.786 178.706 175.900 0.032 0.000 1.129 101 Y CA 1.317 59.414 58.100 -0.004 0.000 1.201 101 Y CB -0.735 37.711 38.460 -0.024 0.000 0.999 101 Y HN 0.077 nan 8.280 nan 0.000 0.541 102 T N -1.033 113.614 114.554 0.154 0.000 2.777 102 T HA -0.155 4.195 4.350 0.000 0.000 0.266 102 T C 1.915 176.682 174.700 0.112 0.000 1.040 102 T CA 1.925 64.104 62.100 0.131 0.000 1.141 102 T CB -0.450 68.472 68.868 0.088 0.000 0.868 102 T HN 0.341 nan 8.240 nan 0.000 0.444 103 T N 1.626 116.213 114.554 0.054 0.000 2.746 103 T HA -0.139 4.211 4.350 0.000 0.000 0.267 103 T C 2.097 176.808 174.700 0.018 0.000 1.039 103 T CA 1.367 63.482 62.100 0.024 0.000 1.142 103 T CB -0.292 68.573 68.868 -0.005 0.000 0.866 103 T HN 0.279 nan 8.240 nan 0.000 0.444 104 Q N 0.276 120.081 119.800 0.008 0.000 2.119 104 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 104 Q C 1.948 177.985 176.000 0.062 0.000 0.972 104 Q CA 1.702 57.510 55.803 0.009 0.000 0.847 104 Q CB -0.349 28.374 28.738 -0.026 0.000 0.903 104 Q HN 0.718 nan 8.270 nan 0.000 0.433 105 H N -0.318 118.764 119.070 0.020 0.000 2.357 105 H HA 0.054 4.610 4.556 0.000 0.000 0.301 105 H C 1.742 177.079 175.328 0.015 0.000 1.082 105 H CA 1.902 57.967 56.048 0.029 0.000 1.342 105 H CB 0.171 29.960 29.762 0.045 0.000 1.389 105 H HN 0.169 nan 8.280 nan 0.000 0.511 106 R N -0.614 119.867 120.500 -0.031 0.000 2.120 106 R HA -0.083 4.257 4.340 0.000 0.000 0.234 106 R C 2.201 178.447 176.300 -0.089 0.000 1.123 106 R CA 1.162 57.213 56.100 -0.081 0.000 0.975 106 R CB -0.286 30.015 30.300 0.002 0.000 0.866 106 R HN 0.289 nan 8.270 nan 0.000 0.446 107 L N 1.295 122.484 121.223 -0.056 0.000 2.027 107 L HA -0.141 4.199 4.340 0.000 0.000 0.206 107 L C 1.214 178.041 176.870 -0.071 0.000 1.074 107 L CA 1.941 56.752 54.840 -0.049 0.000 0.745 107 L CB -0.391 41.650 42.059 -0.030 0.000 0.898 107 L HN 0.028 nan 8.230 nan 0.000 0.433 108 D N -0.631 119.715 120.400 -0.089 0.000 2.149 108 D HA -0.193 4.447 4.640 0.000 0.000 0.198 108 D C 1.995 178.219 176.300 -0.126 0.000 0.990 108 D CA 1.146 55.090 54.000 -0.092 0.000 0.839 108 D CB -0.115 40.642 40.800 -0.071 0.000 0.948 108 D HN 0.513 nan 8.370 nan 0.000 0.460 109 Q N -0.502 119.175 119.800 -0.205 0.000 2.444 109 Q HA 0.145 4.485 4.340 0.000 0.000 0.206 109 Q C 0.869 176.806 176.000 -0.106 0.000 0.948 109 Q CA 0.455 56.148 55.803 -0.184 0.000 0.946 109 Q CB 0.639 29.205 28.738 -0.288 0.000 1.027 109 Q HN 0.320 nan 8.270 nan 0.000 0.513 110 G N 1.750 110.500 108.800 -0.084 0.000 2.198 110 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 110 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 110 G C 0.473 175.347 174.900 -0.044 0.000 1.025 110 G CA 0.749 45.817 45.100 -0.053 0.000 0.769 110 G HN 0.476 nan 8.290 nan 0.000 0.507 111 E N -0.803 119.366 120.200 -0.052 0.000 2.385 111 E HA 0.254 4.604 4.350 0.000 0.000 0.194 111 E C 1.465 178.052 176.600 -0.020 0.000 1.013 111 E CA 0.945 57.325 56.400 -0.034 0.000 0.866 111 E CB 0.248 29.927 29.700 -0.035 0.000 0.832 111 E HN 0.906 nan 8.360 nan 0.000 0.500 112 I N -2.433 118.124 120.570 -0.022 0.000 2.934 112 I HA 0.423 4.593 4.170 0.000 0.000 0.306 112 I C -0.046 176.063 176.117 -0.012 0.000 1.110 112 I CA -1.316 59.977 61.300 -0.012 0.000 1.019 112 I CB 2.061 40.057 38.000 -0.006 0.000 1.227 112 I HN -0.232 nan 8.210 nan 0.000 0.434 113 S N 2.803 118.500 115.700 -0.006 0.000 2.632 113 S HA 0.576 5.046 4.470 0.000 0.000 0.267 113 S C 1.215 175.814 174.600 -0.001 0.000 1.276 113 S CA -0.112 58.086 58.200 -0.004 0.000 0.998 113 S CB 1.556 64.756 63.200 0.001 0.000 0.953 113 S HN 1.037 nan 8.310 nan 0.000 0.547 114 A N 1.785 124.606 122.820 0.001 0.000 1.892 114 A HA 0.062 4.382 4.320 0.000 0.000 0.218 114 A C 2.237 179.831 177.584 0.016 0.000 1.188 114 A CA 1.976 54.017 52.037 0.008 0.000 0.631 114 A CB -1.946 17.061 19.000 0.011 0.000 0.822 114 A HN 1.186 nan 8.150 nan 0.000 0.447 115 G N -0.360 108.450 108.800 0.016 0.000 2.440 115 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 115 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 115 G C 1.115 176.026 174.900 0.019 0.000 1.154 115 G CA 1.311 46.423 45.100 0.020 0.000 0.767 115 G HN 0.488 nan 8.290 nan 0.000 0.552 116 D N 0.820 121.228 120.400 0.013 0.000 2.183 116 D HA 0.063 4.703 4.640 0.000 0.000 0.203 116 D C 2.766 179.074 176.300 0.013 0.000 0.969 116 D CA 1.003 55.011 54.000 0.013 0.000 0.842 116 D CB -0.396 40.409 40.800 0.008 0.000 0.957 116 D HN 0.311 nan 8.370 nan 0.000 0.484 117 A N 1.166 123.992 122.820 0.010 0.000 1.902 117 A HA -0.033 4.287 4.320 0.000 0.000 0.217 117 A C 2.318 179.911 177.584 0.015 0.000 1.181 117 A CA 2.071 54.112 52.037 0.007 0.000 0.623 117 A CB -0.712 18.288 19.000 0.000 0.000 0.818 117 A HN 0.225 nan 8.150 nan 0.000 0.443 118 A N -0.025 122.810 122.820 0.025 0.000 1.902 118 A HA -0.027 4.293 4.320 0.000 0.000 0.217 118 A C 2.368 179.981 177.584 0.048 0.000 1.181 118 A CA 2.332 54.394 52.037 0.040 0.000 0.623 118 A CB -1.254 17.775 19.000 0.048 0.000 0.818 118 A HN 1.203 nan 8.150 nan 0.000 0.443 119 V N -2.472 117.466 119.914 0.039 0.000 2.453 119 V HA -0.128 3.992 4.120 0.000 0.000 0.247 119 V C 2.140 178.259 176.094 0.043 0.000 1.048 119 V CA 2.046 64.371 62.300 0.043 0.000 1.049 119 V CB -1.159 30.683 31.823 0.031 0.000 0.672 119 V HN 0.192 nan 8.190 nan 0.000 0.457 120 V N -0.043 119.889 119.914 0.030 0.000 2.295 120 V HA -0.246 3.874 4.120 0.000 0.000 0.246 120 V C 2.634 178.742 176.094 0.022 0.000 1.049 120 V CA 2.824 65.138 62.300 0.023 0.000 1.024 120 V CB -0.705 31.126 31.823 0.013 0.000 0.648 120 V HN 0.564 nan 8.190 nan 0.000 0.447 121 M N 0.138 119.748 119.600 0.016 0.000 2.117 121 M HA -0.141 4.339 4.480 0.000 0.000 0.262 121 M C 2.155 178.476 176.300 0.036 0.000 1.065 121 M CA 2.111 57.411 55.300 -0.000 0.000 1.114 121 M CB -0.872 31.721 32.600 -0.012 0.000 1.361 121 M HN 0.364 nan 8.290 nan 0.000 0.408 122 T N -0.775 113.836 114.554 0.095 0.000 2.708 122 T HA -0.151 4.199 4.350 0.000 0.000 0.266 122 T C 1.974 176.813 174.700 0.232 0.000 1.037 122 T CA 1.919 64.150 62.100 0.218 0.000 1.146 122 T CB -0.604 68.396 68.868 0.220 0.000 0.865 122 T HN 0.567 nan 8.240 nan 0.000 0.435 123 S N 1.141 116.920 115.700 0.132 0.000 2.368 123 S HA -0.039 4.431 4.470 0.000 0.000 0.225 123 S C 2.396 177.057 174.600 0.101 0.000 1.030 123 S CA 1.304 59.570 58.200 0.109 0.000 0.999 123 S CB -0.531 62.709 63.200 0.067 0.000 0.844 123 S HN 0.488 nan 8.310 nan 0.000 0.459 124 A N 1.021 123.877 122.820 0.060 0.000 1.933 124 A HA -0.079 4.242 4.320 0.000 0.000 0.218 124 A C 2.273 179.866 177.584 0.015 0.000 1.175 124 A CA 1.467 53.516 52.037 0.020 0.000 0.628 124 A CB -0.667 18.315 19.000 -0.031 0.000 0.814 124 A HN 0.577 nan 8.150 nan 0.000 0.444 125 Q N -0.573 119.248 119.800 0.034 0.000 2.230 125 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 125 Q C 2.081 178.181 176.000 0.168 0.000 0.963 125 Q CA 0.698 56.498 55.803 -0.005 0.000 0.866 125 Q CB -0.283 28.344 28.738 -0.185 0.000 0.931 125 Q HN 0.644 nan 8.270 nan 0.000 0.452 126 I N 0.585 121.332 120.570 0.295 0.000 2.179 126 I HA -0.221 3.950 4.170 0.000 0.000 0.242 126 I C 2.022 178.287 176.117 0.246 0.000 1.088 126 I CA 1.357 62.837 61.300 0.300 0.000 1.357 126 I CB -1.379 36.749 38.000 0.214 0.000 1.051 126 I HN 0.163 nan 8.210 nan 0.000 0.409 127 T N 1.263 115.949 114.554 0.221 0.000 2.665 127 T HA -0.211 4.139 4.350 0.000 0.000 0.268 127 T C 1.972 176.897 174.700 0.376 0.000 1.035 127 T CA 1.372 63.659 62.100 0.312 0.000 1.151 127 T CB -0.171 68.821 68.868 0.207 0.000 0.862 127 T HN 0.136 nan 8.240 nan 0.000 0.438 128 M N 0.930 120.626 119.600 0.160 0.000 2.149 128 M HA -0.001 4.479 4.480 0.000 0.000 0.261 128 M C 2.701 179.248 176.300 0.412 0.000 1.064 128 M CA 1.503 56.828 55.300 0.041 0.000 1.102 128 M CB -1.607 30.815 32.600 -0.297 0.000 1.369 128 M HN 0.424 nan 8.290 nan 0.000 0.408 129 G N -0.999 107.994 108.800 0.321 0.000 2.603 129 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 129 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 129 G C 1.556 176.653 174.900 0.329 0.000 1.140 129 G CA 0.069 45.393 45.100 0.373 0.000 0.800 129 G HN 0.275 nan 8.290 nan 0.000 0.533 130 M N 1.482 121.206 119.600 0.206 0.000 2.088 130 M HA -0.077 4.403 4.480 0.000 0.000 0.256 130 M C -0.612 175.633 176.300 -0.092 0.000 1.071 130 M CA 1.789 57.106 55.300 0.028 0.000 1.097 130 M CB -1.208 31.372 32.600 -0.034 0.000 1.315 130 M HN 0.062 nan 8.290 nan 0.000 0.406 131 P HA -0.125 nan 4.420 nan 0.000 0.218 131 P C 0.949 178.255 177.300 0.011 0.000 1.149 131 P CA 1.367 64.310 63.100 -0.261 0.000 0.817 131 P CB -0.365 31.058 31.700 -0.462 0.000 0.785 132 Y N 0.087 120.480 120.300 0.156 0.000 2.163 132 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 132 Y C 2.662 178.593 175.900 0.052 0.000 1.136 132 Y CA 1.358 59.533 58.100 0.125 0.000 1.147 132 Y CB -1.526 37.000 38.460 0.110 0.000 0.987 132 Y HN -0.109 nan 8.280 nan 0.000 0.509 133 A N -0.600 122.345 122.820 0.208 0.000 1.877 133 A HA -0.166 4.154 4.320 0.000 0.000 0.216 133 A C 2.473 180.108 177.584 0.085 0.000 1.186 133 A CA 1.914 54.019 52.037 0.113 0.000 0.620 133 A CB -1.307 17.757 19.000 0.106 0.000 0.822 133 A HN 0.281 nan 8.150 nan 0.000 0.443 134 V N -0.420 119.539 119.914 0.074 0.000 2.343 134 V HA -0.206 3.914 4.120 0.000 0.000 0.247 134 V C 2.744 178.897 176.094 0.099 0.000 1.051 134 V CA 2.705 65.043 62.300 0.063 0.000 1.036 134 V CB -0.752 31.084 31.823 0.021 0.000 0.654 134 V HN 0.656 nan 8.190 nan 0.000 0.451 135 T N -0.693 113.945 114.554 0.141 0.000 2.708 135 T HA -0.223 4.128 4.350 0.000 0.000 0.266 135 T C 1.818 176.607 174.700 0.149 0.000 1.037 135 T CA 1.728 63.931 62.100 0.171 0.000 1.146 135 T CB -0.446 68.533 68.868 0.186 0.000 0.865 135 T HN 0.620 nan 8.240 nan 0.000 0.435 136 D N 0.916 121.382 120.400 0.110 0.000 2.149 136 D HA -0.130 4.510 4.640 0.000 0.000 0.198 136 D C 2.256 178.603 176.300 0.078 0.000 0.990 136 D CA 1.315 55.355 54.000 0.067 0.000 0.839 136 D CB -0.020 40.770 40.800 -0.017 0.000 0.948 136 D HN 0.391 nan 8.370 nan 0.000 0.460 137 A N 0.626 123.489 122.820 0.073 0.000 1.930 137 A HA -0.109 4.211 4.320 0.000 0.000 0.217 137 A C 2.484 180.114 177.584 0.076 0.000 1.175 137 A CA 1.826 53.901 52.037 0.064 0.000 0.627 137 A CB -0.682 18.349 19.000 0.052 0.000 0.815 137 A HN 0.300 nan 8.150 nan 0.000 0.443 138 V N -3.207 116.767 119.914 0.100 0.000 2.951 138 V HA -0.010 4.110 4.120 0.000 0.000 0.255 138 V C 2.038 178.245 176.094 0.188 0.000 1.088 138 V CA 1.349 63.721 62.300 0.120 0.000 1.109 138 V CB -0.550 31.345 31.823 0.120 0.000 0.724 138 V HN 0.254 nan 8.190 nan 0.000 0.471 139 L N 1.432 122.771 121.223 0.194 0.000 2.095 139 L HA 0.325 4.665 4.340 0.000 0.000 0.204 139 L C 2.760 179.761 176.870 0.218 0.000 1.080 139 L CA 1.923 56.916 54.840 0.254 0.000 0.759 139 L CB -1.382 40.814 42.059 0.228 0.000 0.914 139 L HN 0.333 nan 8.230 nan 0.000 0.439 140 A N 1.135 124.036 122.820 0.136 0.000 1.896 140 A HA -0.211 4.109 4.320 0.000 0.000 0.220 140 A C -0.133 177.490 177.584 0.064 0.000 1.206 140 A CA 2.467 54.561 52.037 0.095 0.000 0.647 140 A CB -2.328 16.709 19.000 0.062 0.000 0.828 140 A HN 0.481 nan 8.150 nan 0.000 0.455 141 P HA -0.106 nan 4.420 nan 0.000 0.230 141 P C 0.462 177.693 177.300 -0.116 0.000 1.158 141 P CA 1.425 64.480 63.100 -0.076 0.000 0.769 141 P CB -0.392 31.220 31.700 -0.146 0.000 0.807 142 H N -0.795 118.312 119.070 0.062 0.000 2.535 142 H HA 0.183 4.739 4.556 0.000 0.000 0.273 142 H C 0.900 176.273 175.328 0.076 0.000 0.983 142 H CA 0.027 56.114 56.048 0.065 0.000 1.238 142 H CB -0.286 29.517 29.762 0.067 0.000 1.412 142 H HN 0.126 nan 8.280 nan 0.000 0.562 143 I N 1.486 122.160 120.570 0.174 0.000 2.312 143 I HA 0.194 4.364 4.170 0.000 0.000 0.291 143 I C 1.135 177.325 176.117 0.121 0.000 1.031 143 I CA -0.452 60.938 61.300 0.150 0.000 1.293 143 I CB 1.437 39.525 38.000 0.147 0.000 1.403 143 I HN 0.184 nan 8.210 nan 0.000 0.484 144 G N 4.134 113.014 108.800 0.133 0.000 2.773 144 G HA2 0.559 4.519 3.960 0.000 0.000 0.186 144 G HA3 0.559 4.519 3.960 0.000 0.000 0.186 144 G C 0.124 175.103 174.900 0.131 0.000 1.411 144 G CA -0.513 44.666 45.100 0.131 0.000 1.054 144 G HN 0.667 nan 8.290 nan 0.000 0.579 145 G N -1.024 107.872 108.800 0.161 0.000 2.507 145 G HA2 0.427 4.387 3.960 0.000 0.000 0.271 145 G HA3 0.427 4.387 3.960 0.000 0.000 0.271 145 G C -0.234 174.737 174.900 0.118 0.000 1.189 145 G CA -0.225 44.963 45.100 0.146 0.000 0.859 145 G HN 0.524 nan 8.290 nan 0.000 0.542 146 E N -0.407 119.845 120.200 0.087 0.000 3.056 146 E HA 0.108 4.458 4.350 0.000 0.000 0.264 146 E C 0.995 177.578 176.600 -0.027 0.000 0.899 146 E CA 0.983 57.409 56.400 0.044 0.000 0.966 146 E CB 0.592 30.332 29.700 0.067 0.000 0.913 146 E HN 0.519 nan 8.360 nan 0.000 0.522 147 A N 3.174 125.904 122.820 -0.150 0.000 1.944 147 A HA 0.473 4.793 4.320 0.000 0.000 0.207 147 A C 1.527 179.049 177.584 -0.102 0.000 1.265 147 A CA 1.110 52.974 52.037 -0.288 0.000 0.712 147 A CB 0.130 18.799 19.000 -0.552 0.000 0.915 147 A HN 0.861 nan 8.150 nan 0.000 0.470 148 G N -2.885 105.871 108.800 -0.073 0.000 4.077 148 G HA2 0.316 4.276 3.960 0.000 0.000 0.199 148 G HA3 0.316 4.276 3.960 0.000 0.000 0.199 148 G C 1.474 176.353 174.900 -0.036 0.000 1.302 148 G CA 1.308 46.386 45.100 -0.037 0.000 0.918 148 G HN 1.713 nan 8.290 nan 0.000 0.369 149 S N 0.391 116.067 115.700 -0.040 0.000 4.121 149 S HA -0.044 4.426 4.470 0.000 0.000 0.536 149 S C 2.360 176.946 174.600 -0.024 0.000 1.276 149 S CA 3.618 61.798 58.200 -0.033 0.000 3.653 149 S CB -1.998 61.180 63.200 -0.037 0.000 1.971 149 S HN 2.661 nan 8.310 nan 0.000 0.457 150 S N 1.478 117.165 115.700 -0.021 0.000 4.080 150 S HA 0.444 4.914 4.470 0.000 0.000 0.487 150 S C 1.538 176.133 174.600 -0.008 0.000 0.925 150 S CA 1.988 60.181 58.200 -0.011 0.000 1.594 150 S CB -2.309 60.886 63.200 -0.008 0.000 0.960 150 S HN 2.706 nan 8.310 nan 0.000 0.565 151 H N -2.048 117.018 119.070 -0.006 0.000 2.899 151 H HA 0.112 4.669 4.556 0.000 0.000 0.282 151 H C 0.792 176.119 175.328 -0.001 0.000 1.198 151 H CA 1.574 57.621 56.048 -0.002 0.000 1.140 151 H CB -1.925 27.839 29.762 0.002 0.000 1.317 151 H HN 2.457 nan 8.280 nan 0.000 0.375 152 A N 0.075 122.892 122.820 -0.006 0.000 2.330 152 A HA 0.844 5.164 4.320 0.000 0.000 0.329 152 A C -1.448 176.132 177.584 -0.007 0.000 1.135 152 A CA -0.923 51.111 52.037 -0.005 0.000 0.817 152 A CB 0.844 19.835 19.000 -0.015 0.000 1.269 152 A HN 0.464 nan 8.150 nan 0.000 0.469 153 P HA 0.326 nan 4.420 nan 0.000 0.306 153 P C -2.574 174.721 177.300 -0.008 0.000 1.301 153 P CA -0.654 62.445 63.100 -0.002 0.000 0.744 153 P CB -0.554 31.150 31.700 0.007 0.000 1.400 154 P HA 0.348 nan 4.420 nan 0.000 0.288 154 P C -2.600 174.693 177.300 -0.011 0.000 1.267 154 P CA -1.869 61.223 63.100 -0.013 0.000 0.815 154 P CB -0.640 31.052 31.700 -0.013 0.000 0.989 155 P HA 0.075 nan 4.420 nan 0.000 0.268 155 P C 0.704 177.998 177.300 -0.009 0.000 1.204 155 P CA 0.058 63.150 63.100 -0.013 0.000 0.768 155 P CB 0.310 31.998 31.700 -0.019 0.000 0.842 156 A N 3.005 125.824 122.820 -0.001 0.000 2.015 156 A HA 0.040 4.360 4.320 0.000 0.000 0.219 156 A C 0.629 178.207 177.584 -0.010 0.000 1.163 156 A CA 1.255 53.292 52.037 -0.000 0.000 0.646 156 A CB -0.492 18.514 19.000 0.011 0.000 0.806 156 A HN 0.509 nan 8.150 nan 0.000 0.448 157 L N -1.558 119.657 121.223 -0.014 0.000 2.482 157 L HA 0.523 4.863 4.340 0.000 0.000 0.263 157 L C -1.207 175.645 176.870 -0.029 0.000 0.957 157 L CA 0.087 54.911 54.840 -0.026 0.000 0.836 157 L CB 2.245 44.285 42.059 -0.032 0.000 1.324 157 L HN -0.071 nan 8.230 nan 0.000 0.406 158 T N 5.704 120.233 114.554 -0.043 0.000 2.770 158 T HA 0.600 4.950 4.350 0.000 0.000 0.283 158 T C -0.501 174.148 174.700 -0.085 0.000 0.988 158 T CA -0.278 61.793 62.100 -0.048 0.000 0.957 158 T CB 0.783 69.624 68.868 -0.045 0.000 0.930 158 T HN 0.426 nan 8.240 nan 0.000 0.443 159 L N 4.649 125.806 121.223 -0.109 0.000 2.265 159 L HA 0.508 4.848 4.340 0.000 0.000 0.289 159 L C -0.348 176.376 176.870 -0.243 0.000 1.033 159 L CA -1.007 53.676 54.840 -0.262 0.000 0.814 159 L CB 0.923 42.735 42.059 -0.411 0.000 1.203 159 L HN 0.418 nan 8.230 nan 0.000 0.423 160 I N 3.763 124.206 120.570 -0.211 0.000 2.307 160 I HA 0.294 4.465 4.170 0.000 0.000 0.289 160 I C -0.155 175.920 176.117 -0.070 0.000 1.021 160 I CA -0.207 61.066 61.300 -0.045 0.000 1.224 160 I CB 0.617 38.645 38.000 0.047 0.000 1.376 160 I HN 0.304 nan 8.210 nan 0.000 0.470 161 F N 3.681 123.590 119.950 -0.068 0.000 2.404 161 F HA 0.239 4.766 4.527 0.000 0.000 0.339 161 F C 1.126 177.040 175.800 0.190 0.000 1.105 161 F CA -0.600 57.389 58.000 -0.018 0.000 1.087 161 F CB 0.805 39.767 39.000 -0.063 0.000 1.143 161 F HN 0.370 nan 8.300 nan 0.000 0.491 162 D N 5.169 125.788 120.400 0.365 0.000 2.435 162 D HA 0.229 4.869 4.640 0.000 0.000 0.230 162 D C -0.074 176.530 176.300 0.506 0.000 1.215 162 D CA 0.293 54.539 54.000 0.409 0.000 0.947 162 D CB -0.084 40.899 40.800 0.305 0.000 1.048 162 D HN 0.583 nan 8.370 nan 0.000 0.512 163 R N 1.218 121.996 120.500 0.463 0.000 0.926 163 R HA -0.164 4.176 4.340 0.000 0.000 0.433 163 R C -0.396 176.131 176.300 0.378 0.000 1.365 163 R CA -0.099 56.214 56.100 0.356 0.000 1.133 163 R CB -0.586 29.826 30.300 0.187 0.000 3.323 163 R HN 0.609 nan 8.270 nan 0.000 0.520 164 H N 3.192 122.299 119.070 0.062 0.000 2.525 164 H HA 0.238 4.794 4.556 0.000 0.000 0.340 164 H C -1.762 173.405 175.328 -0.268 0.000 1.168 164 H CA -2.087 53.848 56.048 -0.188 0.000 1.247 164 H CB 1.887 31.401 29.762 -0.413 0.000 1.568 164 H HN 0.213 nan 8.280 nan 0.000 0.536 165 P HA -0.206 nan 4.420 nan 0.000 0.218 165 P C 1.601 178.860 177.300 -0.068 0.000 1.150 165 P CA 2.032 64.959 63.100 -0.287 0.000 0.841 165 P CB -0.187 31.316 31.700 -0.328 0.000 0.784 166 I N -4.698 115.963 120.570 0.152 0.000 2.916 166 I HA -0.079 4.091 4.170 0.000 0.000 0.267 166 I C 1.944 178.082 176.117 0.035 0.000 1.263 166 I CA 1.197 62.554 61.300 0.094 0.000 1.471 166 I CB -0.920 37.123 38.000 0.072 0.000 1.089 166 I HN -0.184 nan 8.210 nan 0.000 0.468 167 A N 1.809 124.659 122.820 0.051 0.000 1.877 167 A HA 0.024 4.344 4.320 0.000 0.000 0.216 167 A C 2.515 180.178 177.584 0.132 0.000 1.186 167 A CA 1.986 54.119 52.037 0.160 0.000 0.620 167 A CB -0.863 18.248 19.000 0.185 0.000 0.822 167 A HN 0.578 nan 8.150 nan 0.000 0.443 168 A N -1.423 121.391 122.820 -0.010 0.000 2.095 168 A HA 0.397 4.717 4.320 0.000 0.000 0.212 168 A C 1.853 179.395 177.584 -0.070 0.000 1.162 168 A CA 0.655 52.678 52.037 -0.023 0.000 0.753 168 A CB -0.219 18.799 19.000 0.031 0.000 0.840 168 A HN 0.403 nan 8.150 nan 0.000 0.468 169 L N -1.095 120.123 121.223 -0.009 0.000 2.585 169 L HA 0.294 4.634 4.340 0.000 0.000 0.226 169 L C 1.798 178.660 176.870 -0.013 0.000 1.113 169 L CA 0.251 55.123 54.840 0.052 0.000 0.876 169 L CB 0.450 42.604 42.059 0.159 0.000 1.072 169 L HN 0.452 nan 8.230 nan 0.000 0.468 170 L N -2.766 118.418 121.223 -0.065 0.000 2.511 170 L HA 0.005 4.345 4.340 0.000 0.000 0.173 170 L C 2.022 178.811 176.870 -0.136 0.000 1.160 170 L CA 0.352 55.149 54.840 -0.071 0.000 0.964 170 L CB -0.010 42.013 42.059 -0.059 0.000 1.892 170 L HN 0.133 nan 8.230 nan 0.000 0.497 171 C N 0.204 119.385 119.300 -0.199 0.000 2.462 171 C HA -0.140 4.320 4.460 0.000 0.000 0.278 171 C C 2.508 177.294 174.990 -0.340 0.000 1.253 171 C CA 0.621 59.405 59.018 -0.390 0.000 1.713 171 C CB -1.142 26.129 27.740 -0.781 0.000 2.049 171 C HN 0.551 nan 8.230 nan 0.000 0.477 172 Y N 1.383 121.589 120.300 -0.157 0.000 2.200 172 Y HA -0.053 4.498 4.550 0.000 0.000 0.290 172 Y C 0.032 175.829 175.900 -0.172 0.000 1.137 172 Y CA 1.712 59.736 58.100 -0.127 0.000 1.163 172 Y CB -1.967 36.422 38.460 -0.118 0.000 0.988 172 Y HN 0.293 nan 8.280 nan 0.000 0.518 173 P HA -0.234 nan 4.420 nan 0.000 0.215 173 P C 1.435 178.694 177.300 -0.068 0.000 1.157 173 P CA 2.422 65.406 63.100 -0.192 0.000 0.868 173 P CB -0.138 31.308 31.700 -0.423 0.000 0.788 174 A N -0.090 122.689 122.820 -0.069 0.000 1.902 174 A HA -0.146 4.174 4.320 0.000 0.000 0.217 174 A C 2.335 179.893 177.584 -0.044 0.000 1.181 174 A CA 2.237 54.262 52.037 -0.021 0.000 0.623 174 A CB -1.650 17.303 19.000 -0.080 0.000 0.818 174 A HN 0.198 nan 8.150 nan 0.000 0.443 175 A N -0.717 122.025 122.820 -0.129 0.000 1.902 175 A HA -0.138 4.182 4.320 0.000 0.000 0.217 175 A C 2.198 179.729 177.584 -0.088 0.000 1.181 175 A CA 1.464 53.419 52.037 -0.138 0.000 0.623 175 A CB -0.417 18.464 19.000 -0.198 0.000 0.818 175 A HN 0.363 nan 8.150 nan 0.000 0.443 176 R N -1.515 118.955 120.500 -0.049 0.000 2.092 176 R HA -0.125 4.215 4.340 0.000 0.000 0.231 176 R C 1.976 178.280 176.300 0.007 0.000 1.119 176 R CA 1.528 57.609 56.100 -0.032 0.000 0.970 176 R CB -1.199 29.081 30.300 -0.033 0.000 0.864 176 R HN 0.742 nan 8.270 nan 0.000 0.440 177 Y N 1.715 121.964 120.300 -0.086 0.000 2.114 177 Y HA -0.192 4.359 4.550 0.000 0.000 0.282 177 Y C 2.033 177.877 175.900 -0.093 0.000 1.165 177 Y CA 1.456 59.508 58.100 -0.080 0.000 1.148 177 Y CB -0.683 37.723 38.460 -0.090 0.000 0.972 177 Y HN -0.059 nan 8.280 nan 0.000 0.504 178 L N -0.388 120.601 121.223 -0.390 0.000 2.191 178 L HA -0.232 4.108 4.340 0.000 0.000 0.212 178 L C 2.061 178.757 176.870 -0.291 0.000 1.103 178 L CA 0.915 55.479 54.840 -0.461 0.000 0.769 178 L CB -0.456 41.422 42.059 -0.301 0.000 0.908 178 L HN 0.302 nan 8.230 nan 0.000 0.438 179 M N -0.918 118.572 119.600 -0.183 0.000 2.561 179 M HA 0.166 4.646 4.480 0.000 0.000 0.238 179 M C 1.608 177.849 176.300 -0.098 0.000 1.131 179 M CA 0.845 56.075 55.300 -0.117 0.000 1.046 179 M CB -0.546 32.007 32.600 -0.078 0.000 1.532 179 M HN 0.385 nan 8.290 nan 0.000 0.497 180 G N 0.504 109.237 108.800 -0.111 0.000 2.179 180 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 180 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 180 G C 0.823 175.718 174.900 -0.008 0.000 0.977 180 G CA 0.743 45.807 45.100 -0.059 0.000 0.641 180 G HN 0.551 nan 8.290 nan 0.000 0.533 181 S N -1.177 114.520 115.700 -0.005 0.000 2.540 181 S HA 0.711 5.181 4.470 0.000 0.000 0.218 181 S C 0.606 175.226 174.600 0.034 0.000 0.977 181 S CA 0.277 58.480 58.200 0.005 0.000 0.918 181 S CB 0.422 63.609 63.200 -0.022 0.000 0.806 181 S HN 0.487 nan 8.310 nan 0.000 0.496 182 M N 1.948 121.595 119.600 0.078 0.000 2.531 182 M HA 0.367 4.847 4.480 0.000 0.000 0.286 182 M C -0.745 175.651 176.300 0.159 0.000 1.232 182 M CA -0.481 54.881 55.300 0.103 0.000 0.877 182 M CB 2.669 35.319 32.600 0.084 0.000 1.726 182 M HN 0.251 nan 8.290 nan 0.000 0.463 183 T N -1.840 112.770 114.554 0.095 0.000 2.913 183 T HA 0.446 4.797 4.350 0.000 0.000 0.287 183 T C -2.030 172.592 174.700 -0.131 0.000 1.008 183 T CA -1.549 60.570 62.100 0.032 0.000 1.067 183 T CB 0.968 69.847 68.868 0.019 0.000 0.996 183 T HN 0.443 nan 8.240 nan 0.000 0.513 184 P HA -0.067 nan 4.420 nan 0.000 0.221 184 P C 1.150 178.313 177.300 -0.228 0.000 1.150 184 P CA 0.956 63.733 63.100 -0.539 0.000 0.800 184 P CB 0.175 31.430 31.700 -0.742 0.000 0.787 185 Q N 0.522 120.202 119.800 -0.199 0.000 2.050 185 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 185 Q C 2.502 178.547 176.000 0.076 0.000 0.980 185 Q CA 2.151 57.910 55.803 -0.073 0.000 0.840 185 Q CB -1.258 27.505 28.738 0.043 0.000 0.898 185 Q HN 0.205 nan 8.270 nan 0.000 0.424 186 A N 0.125 122.991 122.820 0.077 0.000 1.930 186 A HA -0.130 4.190 4.320 0.000 0.000 0.217 186 A C 2.332 180.097 177.584 0.301 0.000 1.175 186 A CA 1.344 53.480 52.037 0.165 0.000 0.627 186 A CB -0.771 18.343 19.000 0.190 0.000 0.815 186 A HN 0.222 nan 8.150 nan 0.000 0.443 187 V N 0.131 120.165 119.914 0.200 0.000 2.332 187 V HA -0.271 3.849 4.120 0.000 0.000 0.248 187 V C 2.505 178.703 176.094 0.173 0.000 1.055 187 V CA 2.015 64.442 62.300 0.211 0.000 1.038 187 V CB -0.735 31.180 31.823 0.153 0.000 0.651 187 V HN 0.573 nan 8.190 nan 0.000 0.450 188 L N -0.253 121.004 121.223 0.056 0.000 2.217 188 L HA -0.043 4.297 4.340 0.000 0.000 0.211 188 L C 2.704 179.608 176.870 0.056 0.000 1.107 188 L CA 1.054 55.871 54.840 -0.039 0.000 0.783 188 L CB -0.735 41.277 42.059 -0.078 0.000 0.919 188 L HN 0.350 nan 8.230 nan 0.000 0.442 189 A N 0.313 123.190 122.820 0.094 0.000 1.883 189 A HA -0.237 4.084 4.320 0.000 0.000 0.217 189 A C 2.030 179.595 177.584 -0.032 0.000 1.186 189 A CA 1.637 53.681 52.037 0.011 0.000 0.624 189 A CB -0.816 18.159 19.000 -0.043 0.000 0.822 189 A HN 0.292 nan 8.150 nan 0.000 0.444 190 F N -0.244 119.710 119.950 0.007 0.000 2.102 190 F HA -0.166 4.361 4.527 0.000 0.000 0.298 190 F C 2.496 178.293 175.800 -0.005 0.000 1.105 190 F CA 1.615 59.620 58.000 0.008 0.000 1.239 190 F CB -0.612 38.397 39.000 0.015 0.000 0.991 190 F HN 0.028 nan 8.300 nan 0.000 0.474 191 V N 0.125 120.138 119.914 0.165 0.000 2.282 191 V HA -0.378 3.742 4.120 0.000 0.000 0.249 191 V C 2.548 178.662 176.094 0.034 0.000 1.057 191 V CA 1.933 64.265 62.300 0.052 0.000 1.032 191 V CB -1.375 30.415 31.823 -0.054 0.000 0.645 191 V HN 0.395 nan 8.190 nan 0.000 0.447 192 A N -0.874 121.961 122.820 0.025 0.000 2.131 192 A HA -0.091 4.229 4.320 0.000 0.000 0.220 192 A C 2.010 179.605 177.584 0.017 0.000 1.158 192 A CA 1.515 53.564 52.037 0.021 0.000 0.665 192 A CB -0.419 18.592 19.000 0.018 0.000 0.795 192 A HN 0.578 nan 8.150 nan 0.000 0.460 193 L N -0.657 120.578 121.223 0.021 0.000 2.640 193 L HA 0.286 4.627 4.340 0.000 0.000 0.230 193 L C -0.053 176.844 176.870 0.045 0.000 1.123 193 L CA -0.429 54.423 54.840 0.019 0.000 0.900 193 L CB -0.022 42.030 42.059 -0.012 0.000 1.146 193 L HN 0.212 nan 8.230 nan 0.000 0.484 194 I N 3.134 123.737 120.570 0.056 0.000 2.741 194 I HA -0.012 4.158 4.170 0.000 0.000 0.288 194 I C -1.585 174.555 176.117 0.039 0.000 1.192 194 I CA -1.286 60.047 61.300 0.056 0.000 1.426 194 I CB 0.177 38.208 38.000 0.051 0.000 1.367 194 I HN -0.090 nan 8.210 nan 0.000 0.563 195 P HA 0.160 nan 4.420 nan 0.000 0.272 195 P C -2.514 174.804 177.300 0.029 0.000 1.223 195 P CA -1.367 61.748 63.100 0.026 0.000 0.784 195 P CB -0.367 31.344 31.700 0.018 0.000 0.923 196 P HA 0.005 nan 4.420 nan 0.000 0.263 196 P C -0.189 177.128 177.300 0.029 0.000 1.175 196 P CA 0.742 63.855 63.100 0.022 0.000 0.761 196 P CB -0.197 31.515 31.700 0.020 0.000 0.794 197 T N 4.391 118.956 114.554 0.019 0.000 2.728 197 T HA 0.324 4.674 4.350 0.000 0.000 0.296 197 T C 0.558 175.268 174.700 0.018 0.000 0.940 197 T CA -0.329 61.779 62.100 0.012 0.000 1.013 197 T CB -0.093 68.755 68.868 -0.033 0.000 0.912 197 T HN 0.146 nan 8.240 nan 0.000 0.484 198 L N 4.399 125.648 121.223 0.044 0.000 2.469 198 L HA 0.432 4.772 4.340 0.000 0.000 0.253 198 L C -1.940 174.970 176.870 0.067 0.000 1.143 198 L CA -2.593 52.283 54.840 0.060 0.000 0.804 198 L CB 0.112 42.221 42.059 0.082 0.000 1.214 198 L HN 0.306 nan 8.230 nan 0.000 0.476 199 P HA 0.053 nan 4.420 nan 0.000 0.268 199 P C 0.366 177.763 177.300 0.161 0.000 1.208 199 P CA 0.425 63.595 63.100 0.117 0.000 0.777 199 P CB 0.453 32.221 31.700 0.113 0.000 0.875 200 G N 1.076 110.023 108.800 0.245 0.000 2.198 200 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 200 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 200 G C 0.108 175.186 174.900 0.298 0.000 1.025 200 G CA 0.089 45.359 45.100 0.283 0.000 0.769 200 G HN 0.569 nan 8.290 nan 0.000 0.507 201 T N 1.930 116.622 114.554 0.230 0.000 3.185 201 T HA 0.301 4.651 4.350 0.000 0.000 0.287 201 T C 0.366 175.219 174.700 0.255 0.000 1.051 201 T CA -0.313 61.918 62.100 0.218 0.000 1.051 201 T CB 0.079 68.949 68.868 0.004 0.000 1.034 201 T HN 0.376 nan 8.240 nan 0.000 0.685 202 N N 3.953 122.906 118.700 0.422 0.000 2.419 202 N HA 0.277 5.018 4.740 0.000 0.000 0.264 202 N C -0.551 175.232 175.510 0.456 0.000 1.031 202 N CA -0.420 52.922 53.050 0.486 0.000 0.951 202 N CB 1.238 39.980 38.487 0.426 0.000 1.101 202 N HN 0.387 nan 8.380 nan 0.000 0.488 203 I N 2.482 123.283 120.570 0.385 0.000 2.389 203 I HA 0.292 4.462 4.170 0.000 0.000 0.288 203 I C -0.033 176.297 176.117 0.356 0.000 0.999 203 I CA -0.816 60.663 61.300 0.298 0.000 1.129 203 I CB 1.500 39.562 38.000 0.104 0.000 1.288 203 I HN 0.021 nan 8.210 nan 0.000 0.444 204 V N 7.344 127.449 119.914 0.317 0.000 2.370 204 V HA 0.456 4.576 4.120 0.000 0.000 0.283 204 V C 0.228 176.453 176.094 0.218 0.000 1.023 204 V CA -0.516 61.950 62.300 0.277 0.000 0.857 204 V CB 1.914 33.860 31.823 0.205 0.000 0.985 204 V HN 0.458 nan 8.190 nan 0.000 0.443 205 L N 3.790 125.126 121.223 0.188 0.000 2.334 205 L HA 0.738 5.079 4.340 0.000 0.000 0.273 205 L C 0.815 177.777 176.870 0.155 0.000 1.013 205 L CA -0.538 54.382 54.840 0.134 0.000 0.816 205 L CB 1.873 44.009 42.059 0.127 0.000 1.278 205 L HN 0.733 nan 8.230 nan 0.000 0.431 206 G N 1.140 110.031 108.800 0.152 0.000 2.372 206 G HA2 0.591 4.551 3.960 0.000 0.000 0.283 206 G HA3 0.591 4.551 3.960 0.000 0.000 0.283 206 G C -0.700 174.296 174.900 0.160 0.000 1.177 206 G CA -0.233 45.049 45.100 0.304 0.000 0.842 206 G HN 0.708 nan 8.290 nan 0.000 0.503 207 A N 1.215 124.145 122.820 0.183 0.000 2.330 207 A HA 0.834 5.154 4.320 0.000 0.000 0.327 207 A C -1.090 176.550 177.584 0.094 0.000 1.155 207 A CA -0.583 51.513 52.037 0.097 0.000 0.803 207 A CB 1.757 20.796 19.000 0.066 0.000 1.208 207 A HN 1.204 nan 8.150 nan 0.000 0.477 208 L N 2.757 124.004 121.223 0.041 0.000 2.666 208 L HA 0.533 4.873 4.340 0.000 0.000 0.259 208 L C -2.777 174.116 176.870 0.038 0.000 0.919 208 L CA -0.961 53.890 54.840 0.019 0.000 0.927 208 L CB 1.942 43.949 42.059 -0.087 0.000 1.423 208 L HN 0.489 nan 8.230 nan 0.000 0.426 209 P HA 0.111 nan 4.420 nan 0.000 0.265 209 P C 0.418 177.764 177.300 0.076 0.000 1.187 209 P CA 0.140 63.270 63.100 0.050 0.000 0.766 209 P CB 0.652 32.375 31.700 0.038 0.000 0.820 210 E N 2.192 122.433 120.200 0.068 0.000 2.070 210 E HA -0.298 4.052 4.350 0.000 0.000 0.197 210 E C 1.446 178.086 176.600 0.066 0.000 1.004 210 E CA 1.705 58.147 56.400 0.071 0.000 0.805 210 E CB -0.099 29.619 29.700 0.029 0.000 0.744 210 E HN 0.620 nan 8.360 nan 0.000 0.451 211 D N 0.163 120.590 120.400 0.046 0.000 2.097 211 D HA -0.242 4.398 4.640 0.000 0.000 0.195 211 D C 1.782 178.112 176.300 0.050 0.000 0.989 211 D CA 0.987 55.009 54.000 0.037 0.000 0.827 211 D CB -0.372 40.443 40.800 0.025 0.000 0.966 211 D HN 0.145 nan 8.370 nan 0.000 0.456 212 R N -0.103 120.433 120.500 0.059 0.000 2.096 212 R HA -0.123 4.217 4.340 0.000 0.000 0.235 212 R C 2.545 178.906 176.300 0.102 0.000 1.127 212 R CA 1.185 57.322 56.100 0.061 0.000 0.968 212 R CB -1.209 29.119 30.300 0.047 0.000 0.861 212 R HN 0.587 nan 8.270 nan 0.000 0.440 213 H N 0.468 119.534 119.070 -0.006 0.000 2.357 213 H HA -0.001 4.555 4.556 0.000 0.000 0.301 213 H C 2.208 177.522 175.328 -0.023 0.000 1.082 213 H CA 1.153 57.187 56.048 -0.024 0.000 1.342 213 H CB 0.118 29.857 29.762 -0.039 0.000 1.389 213 H HN 0.048 nan 8.280 nan 0.000 0.511 214 I N 0.879 121.491 120.570 0.069 0.000 2.163 214 I HA -0.306 3.864 4.170 0.000 0.000 0.243 214 I C 2.006 178.140 176.117 0.028 0.000 1.085 214 I CA 1.411 62.709 61.300 -0.003 0.000 1.347 214 I CB -0.221 37.774 38.000 -0.008 0.000 1.044 214 I HN 0.346 nan 8.210 nan 0.000 0.408 215 D N 0.574 121.000 120.400 0.044 0.000 2.123 215 D HA -0.166 4.474 4.640 0.000 0.000 0.196 215 D C 2.341 178.669 176.300 0.047 0.000 0.992 215 D CA 1.169 55.192 54.000 0.038 0.000 0.833 215 D CB -0.281 40.540 40.800 0.035 0.000 0.954 215 D HN 0.301 nan 8.370 nan 0.000 0.455 216 R N 0.103 120.647 120.500 0.074 0.000 2.092 216 R HA -0.010 4.330 4.340 0.000 0.000 0.231 216 R C 2.429 178.777 176.300 0.080 0.000 1.119 216 R CA 0.338 56.483 56.100 0.076 0.000 0.970 216 R CB -0.259 30.093 30.300 0.087 0.000 0.864 216 R HN 0.245 nan 8.270 nan 0.000 0.440 217 L N -0.062 121.214 121.223 0.088 0.000 2.109 217 L HA -0.049 4.291 4.340 0.000 0.000 0.207 217 L C 2.310 179.199 176.870 0.032 0.000 1.086 217 L CA 1.006 55.884 54.840 0.063 0.000 0.760 217 L CB -0.422 41.647 42.059 0.017 0.000 0.910 217 L HN 0.186 nan 8.230 nan 0.000 0.437 218 A N -0.593 122.240 122.820 0.022 0.000 2.067 218 A HA -0.206 4.114 4.320 0.000 0.000 0.219 218 A C 2.130 179.720 177.584 0.011 0.000 1.158 218 A CA 1.400 53.443 52.037 0.010 0.000 0.661 218 A CB -0.161 18.844 19.000 0.009 0.000 0.801 218 A HN 0.219 nan 8.150 nan 0.000 0.452 219 K N -0.364 120.047 120.400 0.019 0.000 2.211 219 K HA 0.072 4.392 4.320 0.000 0.000 0.201 219 K C 1.172 177.782 176.600 0.017 0.000 1.052 219 K CA 0.110 56.407 56.287 0.017 0.000 0.973 219 K CB 0.013 32.525 32.500 0.021 0.000 0.766 219 K HN 0.492 nan 8.250 nan 0.000 0.466 220 R N 0.990 121.505 120.500 0.025 0.000 2.522 220 R HA 0.122 4.462 4.340 0.000 0.000 0.284 220 R C -0.968 175.335 176.300 0.006 0.000 1.032 220 R CA 0.501 56.617 56.100 0.026 0.000 1.049 220 R CB 0.244 30.573 30.300 0.049 0.000 0.956 220 R HN 0.077 nan 8.270 nan 0.000 0.422 221 Q N 4.893 124.695 119.800 0.004 0.000 2.310 221 Q HA 0.444 4.784 4.340 0.000 0.000 0.270 221 Q C -1.115 174.879 176.000 -0.009 0.000 1.025 221 Q CA -0.937 54.859 55.803 -0.013 0.000 0.772 221 Q CB 1.781 30.513 28.738 -0.011 0.000 1.253 221 Q HN 0.655 nan 8.270 nan 0.000 0.450 222 R N 2.703 123.186 120.500 -0.030 0.000 2.533 222 R HA 0.473 4.813 4.340 0.000 0.000 0.288 222 R C -2.954 173.323 176.300 -0.038 0.000 1.039 222 R CA -2.239 53.850 56.100 -0.018 0.000 0.909 222 R CB 1.807 32.101 30.300 -0.009 0.000 1.195 222 R HN 0.565 nan 8.270 nan 0.000 0.438 223 P HA -0.044 nan 4.420 nan 0.000 0.255 223 P C 0.896 178.185 177.300 -0.019 0.000 1.161 223 P CA 1.544 64.639 63.100 -0.008 0.000 0.768 223 P CB 0.244 31.954 31.700 0.017 0.000 0.746 224 G N 2.432 111.208 108.800 -0.040 0.000 2.253 224 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 224 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 224 G C 0.188 175.018 174.900 -0.117 0.000 0.998 224 G CA -0.297 44.783 45.100 -0.033 0.000 0.621 224 G HN 0.547 nan 8.290 nan 0.000 0.524 225 E N 0.947 120.986 120.200 -0.268 0.000 2.392 225 E HA 0.430 4.780 4.350 0.000 0.000 0.264 225 E C 0.576 176.871 176.600 -0.508 0.000 1.024 225 E CA 0.094 56.071 56.400 -0.706 0.000 0.903 225 E CB 0.421 29.772 29.700 -0.582 0.000 0.963 225 E HN 0.410 nan 8.360 nan 0.000 0.432 226 R N 1.885 122.011 120.500 -0.624 0.000 2.637 226 R HA 0.282 4.622 4.340 0.000 0.000 0.291 226 R C -0.802 175.401 176.300 -0.162 0.000 0.963 226 R CA -1.180 54.783 56.100 -0.228 0.000 0.901 226 R CB 1.071 31.342 30.300 -0.049 0.000 1.160 226 R HN 0.307 nan 8.270 nan 0.000 0.457 227 L N 2.945 124.121 121.223 -0.077 0.000 2.565 227 L HA 0.047 4.387 4.340 0.000 0.000 0.275 227 L C -0.614 176.285 176.870 0.050 0.000 1.137 227 L CA 0.865 55.697 54.840 -0.013 0.000 0.915 227 L CB -0.139 41.910 42.059 -0.016 0.000 1.232 227 L HN 0.490 nan 8.230 nan 0.000 0.473 228 D N 4.468 124.933 120.400 0.109 0.000 2.421 228 D HA 0.166 4.806 4.640 0.000 0.000 0.254 228 D C 0.722 177.073 176.300 0.085 0.000 1.238 228 D CA -0.339 53.737 54.000 0.126 0.000 0.919 228 D CB 0.856 41.784 40.800 0.213 0.000 1.152 228 D HN 0.522 nan 8.370 nan 0.000 0.552 229 L N 2.261 123.504 121.223 0.035 0.000 2.313 229 L HA 0.045 4.386 4.340 0.000 0.000 0.214 229 L C 2.293 179.154 176.870 -0.015 0.000 1.119 229 L CA 0.758 55.593 54.840 -0.007 0.000 0.809 229 L CB -0.141 41.908 42.059 -0.017 0.000 0.933 229 L HN 0.395 nan 8.230 nan 0.000 0.449 230 A N 0.016 122.838 122.820 0.003 0.000 1.897 230 A HA -0.230 4.090 4.320 0.000 0.000 0.215 230 A C 2.226 179.803 177.584 -0.012 0.000 1.181 230 A CA 1.558 53.587 52.037 -0.013 0.000 0.620 230 A CB -0.361 18.633 19.000 -0.011 0.000 0.821 230 A HN 0.327 nan 8.150 nan 0.000 0.443 231 M N -0.542 119.075 119.600 0.028 0.000 2.117 231 M HA -0.065 4.415 4.480 0.000 0.000 0.262 231 M C 1.824 178.149 176.300 0.040 0.000 1.065 231 M CA 1.572 56.903 55.300 0.051 0.000 1.114 231 M CB -0.682 31.995 32.600 0.129 0.000 1.361 231 M HN 0.319 nan 8.290 nan 0.000 0.408 232 L N 0.545 121.774 121.223 0.010 0.000 1.990 232 L HA -0.129 4.212 4.340 0.000 0.000 0.213 232 L C 2.371 179.171 176.870 -0.116 0.000 1.072 232 L CA 2.492 57.258 54.840 -0.122 0.000 0.755 232 L CB -1.370 40.560 42.059 -0.214 0.000 0.889 232 L HN 0.378 nan 8.230 nan 0.000 0.432 233 A N -0.651 122.120 122.820 -0.083 0.000 1.883 233 A HA -0.164 4.156 4.320 0.000 0.000 0.217 233 A C 2.452 179.996 177.584 -0.066 0.000 1.186 233 A CA 2.192 54.188 52.037 -0.069 0.000 0.624 233 A CB -1.306 17.659 19.000 -0.059 0.000 0.822 233 A HN 0.623 nan 8.150 nan 0.000 0.444 234 A N -0.522 122.256 122.820 -0.070 0.000 1.877 234 A HA -0.110 4.211 4.320 0.000 0.000 0.216 234 A C 2.126 179.651 177.584 -0.098 0.000 1.186 234 A CA 1.818 53.800 52.037 -0.092 0.000 0.620 234 A CB -0.600 18.342 19.000 -0.097 0.000 0.822 234 A HN 0.588 nan 8.150 nan 0.000 0.443 235 I N -0.448 120.071 120.570 -0.085 0.000 2.394 235 I HA -0.150 4.020 4.170 0.000 0.000 0.251 235 I C 2.427 178.561 176.117 0.029 0.000 1.136 235 I CA 1.203 62.446 61.300 -0.096 0.000 1.425 235 I CB -0.301 37.631 38.000 -0.115 0.000 1.079 235 I HN 0.243 nan 8.210 nan 0.000 0.425 236 R N -0.257 120.250 120.500 0.012 0.000 2.073 236 R HA -0.179 4.161 4.340 0.000 0.000 0.234 236 R C 2.485 178.814 176.300 0.048 0.000 1.134 236 R CA 1.677 57.813 56.100 0.060 0.000 0.952 236 R CB -0.481 29.839 30.300 0.034 0.000 0.850 236 R HN 0.320 nan 8.270 nan 0.000 0.433 237 R N 0.701 121.194 120.500 -0.012 0.000 2.083 237 R HA -0.142 4.198 4.340 0.000 0.000 0.237 237 R C 2.065 178.330 176.300 -0.058 0.000 1.137 237 R CA 1.678 57.755 56.100 -0.038 0.000 0.951 237 R CB -0.298 29.959 30.300 -0.071 0.000 0.851 237 R HN 0.055 nan 8.270 nan 0.000 0.434 238 V N 0.233 120.083 119.914 -0.107 0.000 2.332 238 V HA -0.261 3.859 4.120 0.000 0.000 0.248 238 V C 1.941 177.913 176.094 -0.203 0.000 1.055 238 V CA 1.804 63.986 62.300 -0.197 0.000 1.038 238 V CB -0.636 31.005 31.823 -0.304 0.000 0.651 238 V HN 0.368 nan 8.190 nan 0.000 0.450 239 Y N 1.134 121.381 120.300 -0.088 0.000 2.314 239 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 239 Y C 2.485 178.367 175.900 -0.031 0.000 1.129 239 Y CA 1.265 59.333 58.100 -0.053 0.000 1.201 239 Y CB -1.023 37.417 38.460 -0.033 0.000 0.999 239 Y HN 0.255 nan 8.280 nan 0.000 0.541 240 G N 0.114 108.978 108.800 0.108 0.000 2.446 240 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 240 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 240 G C 1.670 176.580 174.900 0.016 0.000 1.168 240 G CA 1.169 46.303 45.100 0.056 0.000 0.771 240 G HN 0.349 nan 8.290 nan 0.000 0.551 241 L N 0.028 121.235 121.223 -0.028 0.000 2.042 241 L HA -0.048 4.292 4.340 0.000 0.000 0.210 241 L C 2.785 179.617 176.870 -0.063 0.000 1.076 241 L CA 0.575 55.380 54.840 -0.059 0.000 0.749 241 L CB -0.531 41.464 42.059 -0.105 0.000 0.893 241 L HN 0.190 nan 8.230 nan 0.000 0.432 242 L N 0.095 121.273 121.223 -0.074 0.000 2.012 242 L HA -0.244 4.097 4.340 0.000 0.000 0.210 242 L C 2.800 179.662 176.870 -0.013 0.000 1.073 242 L CA 1.829 56.625 54.840 -0.074 0.000 0.748 242 L CB -0.425 41.579 42.059 -0.092 0.000 0.891 242 L HN 0.284 nan 8.230 nan 0.000 0.431 243 A N 0.219 123.057 122.820 0.030 0.000 1.883 243 A HA -0.267 4.053 4.320 0.000 0.000 0.217 243 A C 1.876 179.484 177.584 0.040 0.000 1.186 243 A CA 2.075 54.137 52.037 0.041 0.000 0.624 243 A CB -0.739 18.297 19.000 0.059 0.000 0.822 243 A HN 0.575 nan 8.150 nan 0.000 0.444 244 N N -0.312 118.413 118.700 0.042 0.000 2.166 244 N HA -0.097 4.643 4.740 0.000 0.000 0.186 244 N C 1.730 177.304 175.510 0.108 0.000 1.019 244 N CA 1.846 54.937 53.050 0.069 0.000 0.856 244 N CB -0.828 37.690 38.487 0.052 0.000 0.993 244 N HN 0.535 nan 8.380 nan 0.000 0.426 245 T N 0.797 115.383 114.554 0.055 0.000 2.708 245 T HA -0.049 4.302 4.350 0.000 0.000 0.266 245 T C 2.174 176.973 174.700 0.165 0.000 1.037 245 T CA 0.892 63.040 62.100 0.080 0.000 1.146 245 T CB -0.392 68.422 68.868 -0.090 0.000 0.865 245 T HN -0.032 nan 8.240 nan 0.000 0.435 246 V N 1.687 121.649 119.914 0.079 0.000 2.332 246 V HA -0.206 3.914 4.120 0.000 0.000 0.248 246 V C 3.188 179.337 176.094 0.093 0.000 1.055 246 V CA 2.350 64.689 62.300 0.064 0.000 1.038 246 V CB -1.122 30.701 31.823 0.000 0.000 0.651 246 V HN 0.569 nan 8.190 nan 0.000 0.450 247 R N -0.711 119.849 120.500 0.099 0.000 2.073 247 R HA -0.236 4.104 4.340 0.000 0.000 0.234 247 R C 2.153 178.541 176.300 0.146 0.000 1.134 247 R CA 2.059 58.216 56.100 0.096 0.000 0.952 247 R CB -1.675 28.676 30.300 0.085 0.000 0.850 247 R HN 0.709 nan 8.270 nan 0.000 0.433 248 Y N 1.335 121.685 120.300 0.083 0.000 2.069 248 Y HA -0.239 4.311 4.550 0.000 0.000 0.278 248 Y C 2.184 178.155 175.900 0.118 0.000 1.175 248 Y CA 2.395 60.564 58.100 0.115 0.000 1.134 248 Y CB -0.296 38.272 38.460 0.181 0.000 0.965 248 Y HN 0.189 nan 8.280 nan 0.000 0.498 249 L N -0.168 121.201 121.223 0.242 0.000 2.093 249 L HA -0.230 4.111 4.340 0.000 0.000 0.208 249 L C 2.485 179.368 176.870 0.021 0.000 1.085 249 L CA 1.469 56.388 54.840 0.130 0.000 0.755 249 L CB -0.592 41.607 42.059 0.234 0.000 0.904 249 L HN 0.321 nan 8.230 nan 0.000 0.435 250 Q N -0.911 118.909 119.800 0.033 0.000 2.230 250 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 250 Q C 2.007 177.996 176.000 -0.017 0.000 0.963 250 Q CA 1.088 56.897 55.803 0.011 0.000 0.866 250 Q CB -0.076 28.674 28.738 0.019 0.000 0.931 250 Q HN 0.565 nan 8.270 nan 0.000 0.452 251 C N 0.487 119.763 119.300 -0.040 0.000 2.551 251 C HA 0.225 4.685 4.460 0.000 0.000 0.284 251 C C 1.469 176.390 174.990 -0.114 0.000 1.329 251 C CA 0.333 59.313 59.018 -0.064 0.000 1.683 251 C CB -1.342 26.366 27.740 -0.054 0.000 1.730 251 C HN 0.756 nan 8.230 nan 0.000 0.591 252 G N 0.594 109.322 108.800 -0.120 0.000 2.137 252 G HA2 -0.107 3.853 3.960 0.000 0.000 0.237 252 G HA3 -0.107 3.853 3.960 0.000 0.000 0.237 252 G C 0.332 175.095 174.900 -0.229 0.000 1.002 252 G CA -0.018 45.003 45.100 -0.132 0.000 0.702 252 G HN 0.837 nan 8.290 nan 0.000 0.515 253 G N -0.143 108.399 108.800 -0.431 0.000 2.365 253 G HA2 0.522 4.482 3.960 0.000 0.000 0.249 253 G HA3 0.522 4.482 3.960 0.000 0.000 0.249 253 G C 0.315 175.000 174.900 -0.358 0.000 1.288 253 G CA 0.991 45.594 45.100 -0.828 0.000 0.887 253 G HN 1.470 nan 8.290 nan 0.000 0.524 254 S N 3.531 119.123 115.700 -0.181 0.000 2.640 254 S HA 0.274 4.744 4.470 0.000 0.000 0.320 254 S C 1.056 175.651 174.600 -0.009 0.000 1.097 254 S CA -0.917 57.236 58.200 -0.078 0.000 1.092 254 S CB 0.278 63.390 63.200 -0.147 0.000 0.988 254 S HN 0.797 nan 8.310 nan 0.000 0.470 255 W N 5.843 127.094 121.300 -0.082 0.000 2.392 255 W HA -0.111 4.549 4.660 0.000 0.000 0.279 255 W C 1.027 177.515 176.519 -0.052 0.000 1.225 255 W CA 0.485 57.672 57.345 -0.264 0.000 1.233 255 W CB -0.550 28.200 29.460 -1.184 0.000 1.122 255 W HN 0.656 nan 8.180 nan 0.000 0.561 256 R N 0.877 120.800 120.500 -0.962 0.000 2.092 256 R HA -0.093 4.247 4.340 0.000 0.000 0.231 256 R C 2.297 178.430 176.300 -0.278 0.000 1.119 256 R CA 1.830 57.385 56.100 -0.909 0.000 0.970 256 R CB -0.393 29.282 30.300 -1.041 0.000 0.864 256 R HN 0.262 nan 8.270 nan 0.000 0.440 257 E N 0.336 120.421 120.200 -0.192 0.000 2.077 257 E HA -0.167 4.183 4.350 0.000 0.000 0.193 257 E C 0.804 177.419 176.600 0.025 0.000 0.989 257 E CA 1.183 57.541 56.400 -0.071 0.000 0.800 257 E CB 0.099 29.758 29.700 -0.068 0.000 0.746 257 E HN 0.305 nan 8.360 nan 0.000 0.452 258 D N -0.734 119.721 120.400 0.092 0.000 2.349 258 D HA -0.067 4.574 4.640 0.000 0.000 0.214 258 D C 1.138 177.543 176.300 0.175 0.000 1.063 258 D CA -0.113 53.959 54.000 0.120 0.000 0.847 258 D CB -0.256 40.637 40.800 0.155 0.000 0.933 258 D HN 0.334 nan 8.370 nan 0.000 0.513 259 W N 2.075 123.416 121.300 0.067 0.000 2.321 259 W HA -0.176 4.485 4.660 0.000 0.000 0.306 259 W C 1.668 178.247 176.519 0.101 0.000 1.217 259 W CA 1.794 59.223 57.345 0.141 0.000 1.257 259 W CB -0.224 29.354 29.460 0.198 0.000 1.145 259 W HN 0.049 nan 8.180 nan 0.000 0.509 260 G N 0.223 109.093 108.800 0.115 0.000 2.625 260 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 260 G HA3 -0.247 3.713 3.960 0.000 0.000 0.214 260 G C 1.298 176.173 174.900 -0.043 0.000 1.132 260 G CA 0.344 45.447 45.100 0.006 0.000 0.782 260 G HN 0.458 nan 8.290 nan 0.000 0.538 261 Q N -0.470 119.310 119.800 -0.032 0.000 2.444 261 Q HA 0.235 4.575 4.340 0.000 0.000 0.206 261 Q C 0.351 176.369 176.000 0.030 0.000 0.948 261 Q CA -0.145 55.659 55.803 0.002 0.000 0.946 261 Q CB 0.199 28.911 28.738 -0.042 0.000 1.027 261 Q HN 0.385 nan 8.270 nan 0.000 0.513 262 L N 0.274 121.424 121.223 -0.123 0.000 2.319 262 L HA 0.196 4.536 4.340 0.000 0.000 0.280 262 L C 0.855 177.632 176.870 -0.154 0.000 1.099 262 L CA -0.032 54.704 54.840 -0.175 0.000 0.828 262 L CB 0.995 42.794 42.059 -0.433 0.000 1.150 262 L HN 0.186 nan 8.230 nan 0.000 0.442 263 S N 2.589 118.228 115.700 -0.102 0.000 3.884 263 S HA 0.431 4.901 4.470 0.000 0.000 0.174 263 S C 0.896 175.446 174.600 -0.083 0.000 0.872 263 S CA 0.405 58.556 58.200 -0.083 0.000 1.015 263 S CB -0.604 62.564 63.200 -0.053 0.000 1.395 263 S HN 0.592 nan 8.310 nan 0.000 0.737 279 G N 0.776 109.589 108.800 0.021 0.000 2.756 279 G HA2 0.357 4.318 3.960 0.000 0.000 0.678 279 G HA3 0.357 4.318 3.960 0.000 0.000 0.678 279 G C -2.014 172.905 174.900 0.031 0.000 1.349 279 G CA -0.131 44.985 45.100 0.028 0.000 0.847 279 G HN 1.546 nan 8.290 nan 0.000 0.548 280 P HA 0.509 nan 4.420 nan 0.000 0.278 280 P C -0.028 177.306 177.300 0.057 0.000 1.266 280 P CA -0.707 62.417 63.100 0.041 0.000 0.807 280 P CB 0.533 32.259 31.700 0.043 0.000 1.094 281 R N 1.237 121.771 120.500 0.056 0.000 2.480 281 R HA 0.163 4.503 4.340 0.000 0.000 0.303 281 R C -1.629 174.751 176.300 0.133 0.000 0.985 281 R CA -0.852 55.297 56.100 0.082 0.000 1.051 281 R CB -0.825 29.503 30.300 0.048 0.000 0.935 281 R HN 0.467 nan 8.270 nan 0.000 0.410 282 P HA 0.005 nan 4.420 nan 0.000 0.277 282 P C -0.611 176.869 177.300 0.301 0.000 1.240 282 P CA -0.251 62.980 63.100 0.219 0.000 0.798 282 P CB 0.632 32.455 31.700 0.204 0.000 0.979 283 H N 2.104 121.256 119.070 0.137 0.000 2.815 283 H HA 0.052 4.608 4.556 0.000 0.000 0.350 283 H C 1.336 176.689 175.328 0.043 0.000 1.080 283 H CA 0.178 56.295 56.048 0.114 0.000 1.433 283 H CB 0.908 30.702 29.762 0.053 0.000 1.432 283 H HN 0.445 nan 8.280 nan 0.000 0.592 284 I N 3.755 124.324 120.570 -0.002 0.000 2.315 284 I HA -0.227 3.943 4.170 0.000 0.000 0.251 284 I C 2.088 178.259 176.117 0.091 0.000 1.125 284 I CA 1.782 62.999 61.300 -0.138 0.000 1.392 284 I CB -0.347 37.583 38.000 -0.116 0.000 1.065 284 I HN 0.784 nan 8.210 nan 0.000 0.424 285 G N -0.336 108.697 108.800 0.387 0.000 2.535 285 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 285 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 285 G C 0.924 175.838 174.900 0.022 0.000 1.122 285 G CA 0.783 45.963 45.100 0.134 0.000 0.769 285 G HN 0.427 nan 8.290 nan 0.000 0.549 286 D N -0.097 120.340 120.400 0.062 0.000 2.368 286 D HA 0.106 4.746 4.640 0.000 0.000 0.218 286 D C 1.413 177.710 176.300 -0.005 0.000 1.112 286 D CA 0.390 54.398 54.000 0.015 0.000 0.834 286 D CB 0.604 41.430 40.800 0.044 0.000 0.953 286 D HN 0.418 nan 8.370 nan 0.000 0.505 287 T N -3.085 111.453 114.554 -0.027 0.000 2.919 287 T HA 0.414 4.764 4.350 0.000 0.000 0.282 287 T C 1.402 176.037 174.700 -0.109 0.000 1.020 287 T CA -0.695 61.361 62.100 -0.072 0.000 0.994 287 T CB 1.122 69.925 68.868 -0.108 0.000 1.180 287 T HN -0.173 nan 8.240 nan 0.000 0.566 288 L N -0.485 120.605 121.223 -0.222 0.000 2.275 288 L HA 0.074 4.414 4.340 0.000 0.000 0.215 288 L C 2.182 178.970 176.870 -0.137 0.000 1.119 288 L CA 0.953 55.657 54.840 -0.227 0.000 0.790 288 L CB -0.655 41.254 42.059 -0.250 0.000 0.919 288 L HN 0.591 nan 8.230 nan 0.000 0.443 289 F N -0.638 119.350 119.950 0.064 0.000 2.250 289 F HA -0.248 4.279 4.527 0.000 0.000 0.301 289 F C 2.733 178.608 175.800 0.125 0.000 1.077 289 F CA 1.584 59.683 58.000 0.166 0.000 1.348 289 F CB -1.225 37.846 39.000 0.117 0.000 1.040 289 F HN -0.010 nan 8.300 nan 0.000 0.509 290 T N -0.046 114.577 114.554 0.114 0.000 2.977 290 T HA -0.077 4.273 4.350 0.000 0.000 0.271 290 T C 1.879 176.517 174.700 -0.105 0.000 1.105 290 T CA 0.825 62.911 62.100 -0.025 0.000 1.116 290 T CB -0.311 68.524 68.868 -0.056 0.000 0.878 290 T HN 0.202 nan 8.240 nan 0.000 0.509 291 L N -0.683 120.391 121.223 -0.249 0.000 2.492 291 L HA 0.194 4.534 4.340 0.000 0.000 0.223 291 L C 0.855 177.409 176.870 -0.527 0.000 1.132 291 L CA 0.577 55.138 54.840 -0.464 0.000 0.850 291 L CB -0.128 41.444 42.059 -0.812 0.000 0.966 291 L HN 0.257 nan 8.230 nan 0.000 0.454 292 F N -0.009 119.996 119.950 0.092 0.000 2.668 292 F HA 0.179 4.706 4.527 0.000 0.000 0.301 292 F C 0.881 176.835 175.800 0.256 0.000 1.106 292 F CA -0.688 57.362 58.000 0.083 0.000 1.289 292 F CB 0.036 39.059 39.000 0.038 0.000 1.006 292 F HN -0.009 nan 8.300 nan 0.000 0.535 293 R N 0.536 121.211 120.500 0.291 0.000 3.070 293 R HA 0.763 5.103 4.340 0.000 0.000 0.252 293 R C -0.572 175.808 176.300 0.133 0.000 1.370 293 R CA -0.213 56.039 56.100 0.254 0.000 1.482 293 R CB 0.356 30.564 30.300 -0.153 0.000 1.220 293 R HN 0.020 nan 8.270 nan 0.000 0.622 294 A N 2.316 125.225 122.820 0.148 0.000 2.393 294 A HA 0.575 4.895 4.320 0.000 0.000 0.306 294 A C -2.063 175.570 177.584 0.082 0.000 1.050 294 A CA -1.979 50.115 52.037 0.096 0.000 0.724 294 A CB 1.531 20.589 19.000 0.097 0.000 1.248 294 A HN 0.326 nan 8.150 nan 0.000 0.424 295 P HA -0.269 nan 4.420 nan 0.000 0.216 295 P C 0.963 178.310 177.300 0.080 0.000 1.154 295 P CA 1.916 65.059 63.100 0.072 0.000 0.865 295 P CB 0.025 31.760 31.700 0.057 0.000 0.789 296 E N 0.139 120.374 120.200 0.058 0.000 2.233 296 E HA -0.168 4.182 4.350 0.000 0.000 0.199 296 E C 1.927 178.558 176.600 0.052 0.000 1.004 296 E CA 1.042 57.470 56.400 0.046 0.000 0.819 296 E CB -0.871 28.826 29.700 -0.004 0.000 0.738 296 E HN 0.366 nan 8.360 nan 0.000 0.478 297 L N 0.094 121.316 121.223 -0.000 0.000 2.590 297 L HA 0.158 4.498 4.340 0.000 0.000 0.227 297 L C 0.390 177.402 176.870 0.236 0.000 1.099 297 L CA -0.381 54.442 54.840 -0.028 0.000 0.872 297 L CB 0.215 42.095 42.059 -0.299 0.000 1.088 297 L HN 0.022 nan 8.230 nan 0.000 0.479 298 L N 1.153 122.462 121.223 0.143 0.000 2.276 298 L HA 0.427 4.767 4.340 0.000 0.000 0.286 298 L C 0.657 177.419 176.870 -0.181 0.000 1.061 298 L CA -0.225 54.627 54.840 0.020 0.000 0.807 298 L CB 0.959 43.063 42.059 0.074 0.000 1.177 298 L HN -0.036 nan 8.230 nan 0.000 0.429 299 A N 6.880 129.332 122.820 -0.613 0.000 2.366 299 A HA 0.497 4.817 4.320 0.000 0.000 0.249 299 A C -1.939 175.489 177.584 -0.261 0.000 1.084 299 A CA -1.000 50.536 52.037 -0.834 0.000 0.794 299 A CB -0.485 17.901 19.000 -1.023 0.000 1.034 299 A HN 0.645 nan 8.150 nan 0.000 0.491 300 P HA 0.041 nan 4.420 nan 0.000 0.238 300 P C -0.590 176.685 177.300 -0.042 0.000 1.679 300 P CA 0.526 63.602 63.100 -0.039 0.000 1.080 300 P CB -0.501 31.203 31.700 0.007 0.000 1.961 301 N N -0.208 118.464 118.700 -0.047 0.000 2.008 301 N HA -0.024 4.716 4.740 0.000 0.000 0.223 301 N C 0.949 176.459 175.510 -0.001 0.000 1.477 301 N CA 0.499 53.535 53.050 -0.023 0.000 1.006 301 N CB -1.009 37.458 38.487 -0.033 0.000 1.044 301 N HN 0.265 nan 8.380 nan 0.000 0.646 302 G N 0.162 108.963 108.800 0.002 0.000 2.184 302 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 302 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 302 G C -0.601 174.358 174.900 0.099 0.000 0.975 302 G CA 0.623 45.760 45.100 0.062 0.000 0.642 302 G HN 0.510 nan 8.290 nan 0.000 0.536 303 D N 0.191 120.594 120.400 0.005 0.000 2.304 303 D HA 0.425 5.066 4.640 0.000 0.000 0.247 303 D C 0.708 176.954 176.300 -0.089 0.000 1.089 303 D CA -0.490 53.493 54.000 -0.028 0.000 0.910 303 D CB 1.079 41.831 40.800 -0.079 0.000 1.199 303 D HN 0.028 nan 8.370 nan 0.000 0.426 304 L N 3.073 124.241 121.223 -0.092 0.000 2.455 304 L HA 0.010 4.350 4.340 0.000 0.000 0.272 304 L C -0.140 176.701 176.870 -0.048 0.000 1.174 304 L CA 0.079 54.887 54.840 -0.053 0.000 0.869 304 L CB -0.492 41.479 42.059 -0.146 0.000 1.130 304 L HN 0.259 nan 8.230 nan 0.000 0.474 305 Y N 4.038 124.397 120.300 0.098 0.000 2.805 305 Y HA -0.102 4.448 4.550 0.000 0.000 0.337 305 Y C 1.897 177.699 175.900 -0.163 0.000 1.252 305 Y CA 0.500 58.587 58.100 -0.021 0.000 1.515 305 Y CB 0.110 38.570 38.460 0.000 0.000 1.305 305 Y HN 0.605 nan 8.280 nan 0.000 0.600 306 N N 1.156 119.767 118.700 -0.149 0.000 2.166 306 N HA -0.189 4.551 4.740 0.000 0.000 0.186 306 N C 2.028 177.123 175.510 -0.691 0.000 1.019 306 N CA 1.295 54.064 53.050 -0.468 0.000 0.856 306 N CB -0.248 37.849 38.487 -0.650 0.000 0.993 306 N HN 0.577 nan 8.380 nan 0.000 0.426 307 V N 0.888 120.428 119.914 -0.624 0.000 2.392 307 V HA -0.231 3.889 4.120 0.000 0.000 0.249 307 V C 1.712 177.577 176.094 -0.382 0.000 1.059 307 V CA 1.658 63.605 62.300 -0.588 0.000 1.051 307 V CB -0.493 30.909 31.823 -0.702 0.000 0.658 307 V HN 0.052 nan 8.190 nan 0.000 0.455 308 F N 0.828 120.722 119.950 -0.093 0.000 2.163 308 F HA 0.137 4.664 4.527 0.000 0.000 0.297 308 F C 2.478 178.216 175.800 -0.102 0.000 1.094 308 F CA 1.050 58.996 58.000 -0.090 0.000 1.290 308 F CB -1.497 37.472 39.000 -0.052 0.000 1.017 308 F HN 0.211 nan 8.300 nan 0.000 0.483 309 A N -0.447 122.436 122.820 0.106 0.000 1.933 309 A HA -0.176 4.144 4.320 0.000 0.000 0.218 309 A C 1.964 179.807 177.584 0.432 0.000 1.175 309 A CA 1.373 53.545 52.037 0.226 0.000 0.628 309 A CB -1.236 17.948 19.000 0.306 0.000 0.814 309 A HN 0.452 nan 8.150 nan 0.000 0.444 310 W N -0.271 121.081 121.300 0.086 0.000 2.388 310 W HA 0.038 4.698 4.660 0.000 0.000 0.294 310 W C 2.763 179.301 176.519 0.032 0.000 1.212 310 W CA 0.449 57.834 57.345 0.066 0.000 1.271 310 W CB -1.163 28.304 29.460 0.011 0.000 1.126 310 W HN 0.424 nan 8.180 nan 0.000 0.535 311 A N 0.206 123.150 122.820 0.207 0.000 1.908 311 A HA -0.176 4.144 4.320 0.000 0.000 0.218 311 A C 2.125 179.692 177.584 -0.028 0.000 1.181 311 A CA 1.688 53.759 52.037 0.057 0.000 0.627 311 A CB -1.018 17.986 19.000 0.007 0.000 0.818 311 A HN 0.243 nan 8.150 nan 0.000 0.445 312 L N -0.553 120.612 121.223 -0.097 0.000 2.141 312 L HA -0.165 4.175 4.340 0.000 0.000 0.209 312 L C 1.903 178.848 176.870 0.126 0.000 1.094 312 L CA 1.232 55.955 54.840 -0.195 0.000 0.763 312 L CB -0.754 40.830 42.059 -0.792 0.000 0.908 312 L HN 0.319 nan 8.230 nan 0.000 0.437 313 D N -0.068 120.531 120.400 0.333 0.000 2.144 313 D HA -0.138 4.502 4.640 0.000 0.000 0.199 313 D C 2.335 178.757 176.300 0.203 0.000 0.984 313 D CA 1.062 55.289 54.000 0.380 0.000 0.834 313 D CB -0.139 40.822 40.800 0.269 0.000 0.955 313 D HN 0.125 nan 8.370 nan 0.000 0.465 314 V N 1.138 121.127 119.914 0.124 0.000 2.307 314 V HA -0.207 3.913 4.120 0.000 0.000 0.245 314 V C 2.528 178.659 176.094 0.061 0.000 1.045 314 V CA 0.959 63.300 62.300 0.067 0.000 1.024 314 V CB -0.530 31.319 31.823 0.043 0.000 0.651 314 V HN 0.116 nan 8.190 nan 0.000 0.449 315 L N 1.021 122.268 121.223 0.039 0.000 2.021 315 L HA -0.229 4.112 4.340 0.000 0.000 0.215 315 L C 2.475 179.390 176.870 0.074 0.000 1.074 315 L CA 2.584 57.424 54.840 0.001 0.000 0.760 315 L CB -0.921 41.071 42.059 -0.111 0.000 0.889 315 L HN 0.253 nan 8.230 nan 0.000 0.433 316 A N -1.078 121.875 122.820 0.223 0.000 1.902 316 A HA -0.266 4.054 4.320 0.000 0.000 0.217 316 A C 2.401 180.083 177.584 0.164 0.000 1.181 316 A CA 2.085 54.303 52.037 0.301 0.000 0.623 316 A CB -0.565 18.719 19.000 0.473 0.000 0.818 316 A HN 0.494 nan 8.150 nan 0.000 0.443 317 K N -0.903 119.569 120.400 0.121 0.000 2.148 317 K HA -0.058 4.262 4.320 0.000 0.000 0.204 317 K C 2.225 178.846 176.600 0.034 0.000 1.050 317 K CA 0.940 57.266 56.287 0.065 0.000 0.942 317 K CB -0.025 32.503 32.500 0.046 0.000 0.724 317 K HN 0.299 nan 8.250 nan 0.000 0.446 318 R N 0.208 120.725 120.500 0.028 0.000 2.119 318 R HA 0.014 4.354 4.340 0.000 0.000 0.222 318 R C 2.090 178.370 176.300 -0.032 0.000 1.088 318 R CA 0.886 56.985 56.100 -0.001 0.000 0.984 318 R CB -0.223 30.078 30.300 0.001 0.000 0.884 318 R HN 0.244 nan 8.270 nan 0.000 0.447 319 L N -0.295 120.917 121.223 -0.018 0.000 2.298 319 L HA 0.137 4.477 4.340 0.000 0.000 0.209 319 L C 2.635 179.485 176.870 -0.033 0.000 1.084 319 L CA 0.347 55.161 54.840 -0.044 0.000 0.816 319 L CB -0.307 41.732 42.059 -0.033 0.000 0.967 319 L HN 0.037 nan 8.230 nan 0.000 0.460 320 R N 0.821 121.328 120.500 0.010 0.000 2.105 320 R HA -0.134 4.206 4.340 0.000 0.000 0.239 320 R C 2.178 178.452 176.300 -0.044 0.000 1.135 320 R CA 1.795 57.904 56.100 0.014 0.000 0.967 320 R CB -0.042 30.287 30.300 0.048 0.000 0.861 320 R HN 0.279 nan 8.270 nan 0.000 0.442 321 S N 0.002 115.658 115.700 -0.073 0.000 2.561 321 S HA 0.037 4.507 4.470 0.000 0.000 0.225 321 S C 0.689 175.097 174.600 -0.320 0.000 0.977 321 S CA 0.317 58.435 58.200 -0.137 0.000 0.926 321 S CB -0.057 63.091 63.200 -0.087 0.000 0.769 321 S HN 0.239 nan 8.310 nan 0.000 0.533 322 M N 2.038 121.478 119.600 -0.267 0.000 2.243 322 M HA 0.175 4.655 4.480 0.000 0.000 0.341 322 M C -0.503 175.577 176.300 -0.367 0.000 1.130 322 M CA 0.260 55.366 55.300 -0.324 0.000 1.162 322 M CB 0.302 32.775 32.600 -0.212 0.000 1.497 322 M HN 0.210 nan 8.290 nan 0.000 0.456 323 H N 0.976 120.035 119.070 -0.018 0.000 2.581 323 H HA 0.436 4.992 4.556 0.000 0.000 0.308 323 H C -0.904 174.294 175.328 -0.218 0.000 1.040 323 H CA -0.812 55.167 56.048 -0.114 0.000 1.231 323 H CB 0.705 30.491 29.762 0.040 0.000 1.396 323 H HN 0.319 nan 8.280 nan 0.000 0.467 324 V N 4.843 124.586 119.914 -0.285 0.000 2.481 324 V HA 0.303 4.423 4.120 0.000 0.000 0.286 324 V C -0.458 175.310 176.094 -0.542 0.000 1.042 324 V CA -0.419 61.747 62.300 -0.224 0.000 0.928 324 V CB 0.511 32.279 31.823 -0.091 0.000 0.986 324 V HN 0.565 nan 8.190 nan 0.000 0.462 325 F N 4.001 124.001 119.950 0.083 0.000 2.565 325 F HA 0.620 5.147 4.527 0.000 0.000 0.313 325 F C -0.265 175.568 175.800 0.054 0.000 1.091 325 F CA -0.872 57.166 58.000 0.062 0.000 0.915 325 F CB 1.786 40.821 39.000 0.057 0.000 1.208 325 F HN 0.134 nan 8.300 nan 0.000 0.453 326 I N 3.982 124.675 120.570 0.205 0.000 2.362 326 I HA 0.346 4.516 4.170 0.000 0.000 0.289 326 I C -0.915 175.248 176.117 0.078 0.000 0.994 326 I CA -0.685 60.689 61.300 0.124 0.000 1.158 326 I CB 1.514 39.564 38.000 0.083 0.000 1.315 326 I HN 0.397 nan 8.210 nan 0.000 0.451 327 L N 6.582 127.823 121.223 0.030 0.000 2.296 327 L HA 0.479 4.819 4.340 0.000 0.000 0.286 327 L C -0.311 176.451 176.870 -0.180 0.000 1.023 327 L CA -0.096 54.672 54.840 -0.119 0.000 0.812 327 L CB 1.282 43.196 42.059 -0.241 0.000 1.223 327 L HN 0.403 nan 8.230 nan 0.000 0.421 328 D N 3.243 123.535 120.400 -0.180 0.000 2.325 328 D HA 0.066 4.706 4.640 0.000 0.000 0.251 328 D C -0.011 176.156 176.300 -0.223 0.000 1.196 328 D CA 0.315 54.243 54.000 -0.120 0.000 0.866 328 D CB 0.537 41.298 40.800 -0.064 0.000 1.101 328 D HN 0.528 nan 8.370 nan 0.000 0.476 329 Y N 1.279 121.557 120.300 -0.036 0.000 2.466 329 Y HA 0.066 4.616 4.550 0.000 0.000 0.272 329 Y C 1.039 176.914 175.900 -0.041 0.000 1.169 329 Y CA -0.166 57.906 58.100 -0.047 0.000 1.285 329 Y CB 0.381 38.792 38.460 -0.081 0.000 1.078 329 Y HN 0.335 nan 8.280 nan 0.000 0.523 330 D N 1.888 122.329 120.400 0.068 0.000 2.801 330 D HA 0.069 4.709 4.640 0.000 0.000 0.232 330 D C -0.185 176.127 176.300 0.021 0.000 1.128 330 D CA 0.195 54.220 54.000 0.042 0.000 1.003 330 D CB -0.530 40.287 40.800 0.029 0.000 1.110 330 D HN 0.535 nan 8.370 nan 0.000 0.477 331 Q N -1.630 118.185 119.800 0.025 0.000 2.869 331 Q HA 0.274 4.614 4.340 0.000 0.000 0.322 331 Q C -0.770 175.241 176.000 0.018 0.000 0.832 331 Q CA -1.071 54.737 55.803 0.009 0.000 0.791 331 Q CB -0.013 28.716 28.738 -0.014 0.000 1.412 331 Q HN 0.070 nan 8.270 nan 0.000 0.483 332 S N -0.537 115.167 115.700 0.007 0.000 2.573 332 S HA 0.164 4.634 4.470 0.000 0.000 0.277 332 S C -1.866 172.742 174.600 0.013 0.000 1.346 332 S CA -0.326 57.880 58.200 0.010 0.000 1.034 332 S CB 0.396 63.597 63.200 0.002 0.000 0.879 332 S HN 0.528 nan 8.310 nan 0.000 0.528 333 P HA -0.137 nan 4.420 nan 0.000 0.216 333 P C 1.587 178.887 177.300 -0.001 0.000 1.154 333 P CA 2.143 65.255 63.100 0.021 0.000 0.865 333 P CB -0.253 31.457 31.700 0.018 0.000 0.789 334 A N -0.567 122.248 122.820 -0.009 0.000 1.969 334 A HA -0.023 4.297 4.320 0.000 0.000 0.218 334 A C 2.471 180.038 177.584 -0.028 0.000 1.169 334 A CA 1.868 53.894 52.037 -0.020 0.000 0.635 334 A CB -1.773 17.217 19.000 -0.017 0.000 0.810 334 A HN 0.277 nan 8.150 nan 0.000 0.445 335 G N -0.657 108.127 108.800 -0.026 0.000 2.421 335 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 335 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 335 G C 1.595 176.458 174.900 -0.062 0.000 1.171 335 G CA 1.331 46.409 45.100 -0.038 0.000 0.775 335 G HN 0.509 nan 8.290 nan 0.000 0.543 336 C N -0.082 119.178 119.300 -0.067 0.000 2.413 336 C HA 0.008 4.468 4.460 0.000 0.000 0.276 336 C C 2.819 177.740 174.990 -0.116 0.000 1.248 336 C CA 0.946 59.887 59.018 -0.128 0.000 1.742 336 C CB -0.889 26.797 27.740 -0.089 0.000 2.017 336 C HN 0.561 nan 8.230 nan 0.000 0.481 337 R N 1.161 121.620 120.500 -0.068 0.000 2.082 337 R HA -0.170 4.170 4.340 0.000 0.000 0.234 337 R C 1.661 177.919 176.300 -0.070 0.000 1.136 337 R CA 2.366 58.428 56.100 -0.064 0.000 0.935 337 R CB -0.556 29.714 30.300 -0.050 0.000 0.842 337 R HN 0.460 nan 8.270 nan 0.000 0.430 338 D N 0.260 120.623 120.400 -0.061 0.000 2.178 338 D HA -0.095 4.545 4.640 0.000 0.000 0.202 338 D C 1.758 178.018 176.300 -0.066 0.000 0.974 338 D CA 1.345 55.311 54.000 -0.057 0.000 0.841 338 D CB -0.277 40.496 40.800 -0.045 0.000 0.953 338 D HN 0.421 nan 8.370 nan 0.000 0.478 339 A N 1.057 123.830 122.820 -0.079 0.000 1.902 339 A HA -0.133 4.188 4.320 0.000 0.000 0.217 339 A C 2.263 179.786 177.584 -0.100 0.000 1.181 339 A CA 0.826 52.810 52.037 -0.090 0.000 0.623 339 A CB -0.806 18.125 19.000 -0.114 0.000 0.818 339 A HN 0.245 nan 8.150 nan 0.000 0.443 340 L N -0.676 120.478 121.223 -0.114 0.000 2.017 340 L HA -0.145 4.195 4.340 0.000 0.000 0.208 340 L C 2.570 179.379 176.870 -0.102 0.000 1.073 340 L CA 1.388 56.162 54.840 -0.110 0.000 0.745 340 L CB -0.334 41.666 42.059 -0.097 0.000 0.894 340 L HN 0.455 nan 8.230 nan 0.000 0.432 341 L N -0.364 120.807 121.223 -0.086 0.000 2.021 341 L HA -0.325 4.015 4.340 0.000 0.000 0.215 341 L C 2.756 179.576 176.870 -0.084 0.000 1.074 341 L CA 1.791 56.583 54.840 -0.079 0.000 0.760 341 L CB -0.548 41.472 42.059 -0.064 0.000 0.889 341 L HN 0.508 nan 8.230 nan 0.000 0.433 342 Q N 0.184 119.938 119.800 -0.077 0.000 2.084 342 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 342 Q C 2.291 178.234 176.000 -0.095 0.000 0.978 342 Q CA 1.674 57.435 55.803 -0.070 0.000 0.844 342 Q CB -0.275 28.431 28.738 -0.053 0.000 0.898 342 Q HN 0.569 nan 8.270 nan 0.000 0.426 343 L N 0.607 121.757 121.223 -0.122 0.000 2.131 343 L HA -0.192 4.148 4.340 0.000 0.000 0.210 343 L C 2.659 179.336 176.870 -0.322 0.000 1.092 343 L CA 1.798 56.518 54.840 -0.201 0.000 0.759 343 L CB -0.827 41.109 42.059 -0.206 0.000 0.903 343 L HN 0.370 nan 8.230 nan 0.000 0.435 344 T N -3.441 110.970 114.554 -0.238 0.000 2.857 344 T HA -0.157 4.193 4.350 0.000 0.000 0.266 344 T C 2.115 176.714 174.700 -0.169 0.000 1.048 344 T CA 1.114 63.080 62.100 -0.223 0.000 1.139 344 T CB -0.565 68.219 68.868 -0.140 0.000 0.874 344 T HN 0.453 nan 8.240 nan 0.000 0.455 345 S N 1.997 117.624 115.700 -0.122 0.000 2.380 345 S HA -0.055 4.415 4.470 0.000 0.000 0.229 345 S C 2.373 176.927 174.600 -0.076 0.000 1.043 345 S CA 1.317 59.468 58.200 -0.082 0.000 1.038 345 S CB -1.552 61.611 63.200 -0.061 0.000 0.872 345 S HN 0.719 nan 8.310 nan 0.000 0.456 346 G N 0.905 109.651 108.800 -0.090 0.000 2.650 346 G HA2 0.262 4.222 3.960 0.000 0.000 0.214 346 G HA3 0.262 4.222 3.960 0.000 0.000 0.214 346 G C 0.530 175.401 174.900 -0.049 0.000 1.136 346 G CA -0.222 44.848 45.100 -0.050 0.000 0.789 346 G HN 0.460 nan 8.290 nan 0.000 0.536 347 M N 0.821 120.344 119.600 -0.127 0.000 2.240 347 M HA 0.178 4.658 4.480 0.000 0.000 0.333 347 M C 0.058 176.345 176.300 -0.023 0.000 1.110 347 M CA -0.284 54.962 55.300 -0.091 0.000 1.173 347 M CB 1.701 34.174 32.600 -0.211 0.000 1.458 347 M HN -0.236 nan 8.290 nan 0.000 0.458 348 V N 3.136 123.051 119.914 0.002 0.000 2.479 348 V HA -0.004 4.116 4.120 0.000 0.000 0.281 348 V C 0.237 176.349 176.094 0.031 0.000 1.031 348 V CA 0.028 62.316 62.300 -0.020 0.000 1.038 348 V CB 0.041 31.804 31.823 -0.101 0.000 0.981 348 V HN 0.780 nan 8.190 nan 0.000 0.478 349 Q N 2.515 122.311 119.800 -0.008 0.000 2.212 349 Q HA 0.644 4.985 4.340 0.000 0.000 0.238 349 Q C 0.209 176.185 176.000 -0.040 0.000 0.955 349 Q CA -0.528 55.263 55.803 -0.020 0.000 0.906 349 Q CB 1.856 30.558 28.738 -0.060 0.000 1.215 349 Q HN 0.934 nan 8.270 nan 0.000 0.478 350 T N -2.663 111.866 114.554 -0.041 0.000 2.916 350 T HA 0.449 4.799 4.350 0.000 0.000 0.292 350 T C -0.690 173.942 174.700 -0.114 0.000 1.055 350 T CA -0.868 61.194 62.100 -0.063 0.000 1.009 350 T CB 0.859 69.759 68.868 0.053 0.000 1.118 350 T HN 0.522 nan 8.240 nan 0.000 0.497 351 H N -0.303 118.804 119.070 0.062 0.000 2.607 351 H HA 0.520 5.076 4.556 0.000 0.000 0.367 351 H C 0.815 176.185 175.328 0.069 0.000 1.181 351 H CA -0.313 55.769 56.048 0.056 0.000 1.402 351 H CB 0.886 30.677 29.762 0.048 0.000 1.474 351 H HN 0.706 nan 8.280 nan 0.000 0.596 352 V N -0.511 119.525 119.914 0.203 0.000 3.109 352 V HA 0.245 4.365 4.120 0.000 0.000 0.317 352 V C 1.136 177.318 176.094 0.147 0.000 1.074 352 V CA -0.151 62.247 62.300 0.163 0.000 1.033 352 V CB 1.568 33.473 31.823 0.137 0.000 1.111 352 V HN 1.036 nan 8.190 nan 0.000 0.458 353 T N -1.751 112.887 114.554 0.140 0.000 3.051 353 T HA 0.177 4.527 4.350 0.000 0.000 0.255 353 T C 0.776 175.523 174.700 0.078 0.000 1.085 353 T CA 0.785 62.941 62.100 0.092 0.000 1.109 353 T CB -0.370 68.534 68.868 0.060 0.000 0.921 353 T HN 1.238 nan 8.240 nan 0.000 0.488 354 T N -1.128 113.492 114.554 0.111 0.000 2.916 354 T HA 0.570 4.920 4.350 0.000 0.000 0.292 354 T C -2.355 172.396 174.700 0.084 0.000 1.064 354 T CA -1.845 60.308 62.100 0.089 0.000 1.011 354 T CB 2.342 71.269 68.868 0.099 0.000 1.152 354 T HN -0.222 nan 8.240 nan 0.000 0.510 355 P HA 0.101 nan 4.420 nan 0.000 0.218 355 P C 1.596 178.923 177.300 0.044 0.000 1.152 355 P CA 1.053 64.180 63.100 0.046 0.000 0.826 355 P CB -0.489 31.230 31.700 0.032 0.000 0.790 356 G N -0.328 108.502 108.800 0.051 0.000 2.882 356 G HA2 -0.088 3.873 3.960 0.000 0.000 0.206 356 G HA3 -0.088 3.873 3.960 0.000 0.000 0.206 356 G C 1.531 176.455 174.900 0.041 0.000 1.155 356 G CA 0.132 45.258 45.100 0.043 0.000 0.800 356 G HN 0.175 nan 8.290 nan 0.000 0.524 357 S N 0.379 116.118 115.700 0.066 0.000 2.368 357 S HA -0.079 4.391 4.470 0.000 0.000 0.225 357 S C 2.342 176.868 174.600 -0.123 0.000 1.030 357 S CA 0.469 58.681 58.200 0.019 0.000 0.999 357 S CB -0.087 63.211 63.200 0.164 0.000 0.844 357 S HN 0.288 nan 8.310 nan 0.000 0.459 358 I N 1.983 122.526 120.570 -0.044 0.000 2.099 358 I HA -0.098 4.072 4.170 0.000 0.000 0.239 358 I C -0.762 175.314 176.117 -0.069 0.000 1.066 358 I CA 1.476 62.745 61.300 -0.052 0.000 1.324 358 I CB -2.814 35.176 38.000 -0.016 0.000 1.037 358 I HN 0.181 nan 8.210 nan 0.000 0.401 359 P HA -0.110 nan 4.420 nan 0.000 0.215 359 P C 1.812 179.075 177.300 -0.062 0.000 1.153 359 P CA 1.727 64.801 63.100 -0.043 0.000 0.853 359 P CB -0.188 31.500 31.700 -0.021 0.000 0.788 360 T N -0.396 114.106 114.554 -0.086 0.000 2.684 360 T HA -0.133 4.217 4.350 0.000 0.000 0.267 360 T C 1.773 176.382 174.700 -0.153 0.000 1.036 360 T CA 1.188 63.224 62.100 -0.107 0.000 1.148 360 T CB -0.910 67.880 68.868 -0.129 0.000 0.863 360 T HN 0.079 nan 8.240 nan 0.000 0.436 361 I N 0.479 120.913 120.570 -0.228 0.000 2.252 361 I HA -0.174 3.996 4.170 0.000 0.000 0.245 361 I C 2.862 178.910 176.117 -0.115 0.000 1.102 361 I CA 0.692 61.882 61.300 -0.183 0.000 1.385 361 I CB -0.404 37.491 38.000 -0.175 0.000 1.064 361 I HN 0.375 nan 8.210 nan 0.000 0.414 362 C N 1.141 120.382 119.300 -0.098 0.000 2.429 362 C HA -0.188 4.272 4.460 0.000 0.000 0.277 362 C C 2.507 177.460 174.990 -0.061 0.000 1.262 362 C CA 1.364 60.335 59.018 -0.078 0.000 1.733 362 C CB -0.991 26.713 27.740 -0.060 0.000 2.010 362 C HN 0.482 nan 8.230 nan 0.000 0.483 363 D N 0.381 120.752 120.400 -0.049 0.000 2.117 363 D HA -0.115 4.525 4.640 0.000 0.000 0.197 363 D C 1.952 178.242 176.300 -0.016 0.000 0.987 363 D CA 1.224 55.207 54.000 -0.027 0.000 0.829 363 D CB -0.684 40.105 40.800 -0.018 0.000 0.961 363 D HN 0.488 nan 8.370 nan 0.000 0.460 364 L N 1.128 122.339 121.223 -0.019 0.000 1.990 364 L HA -0.180 4.160 4.340 0.000 0.000 0.213 364 L C 2.140 179.018 176.870 0.013 0.000 1.072 364 L CA 2.298 57.145 54.840 0.011 0.000 0.755 364 L CB -0.908 41.158 42.059 0.011 0.000 0.889 364 L HN -0.003 nan 8.230 nan 0.000 0.432 365 A N -0.535 122.246 122.820 -0.065 0.000 1.908 365 A HA -0.226 4.094 4.320 0.000 0.000 0.218 365 A C 2.440 179.989 177.584 -0.058 0.000 1.181 365 A CA 1.979 53.934 52.037 -0.137 0.000 0.627 365 A CB -0.588 18.272 19.000 -0.233 0.000 0.818 365 A HN 0.550 nan 8.150 nan 0.000 0.445 366 R N -1.203 119.274 120.500 -0.038 0.000 2.092 366 R HA -0.058 4.283 4.340 0.000 0.000 0.231 366 R C 2.288 178.594 176.300 0.011 0.000 1.119 366 R CA 1.670 57.761 56.100 -0.016 0.000 0.970 366 R CB -0.631 29.656 30.300 -0.021 0.000 0.864 366 R HN 0.522 nan 8.270 nan 0.000 0.440 367 T N 1.074 115.640 114.554 0.021 0.000 2.708 367 T HA -0.168 4.182 4.350 0.000 0.000 0.266 367 T C 1.356 176.076 174.700 0.035 0.000 1.037 367 T CA 1.312 63.424 62.100 0.020 0.000 1.146 367 T CB -0.330 68.549 68.868 0.018 0.000 0.865 367 T HN 0.148 nan 8.240 nan 0.000 0.435 368 F N 2.384 122.277 119.950 -0.096 0.000 2.069 368 F HA -0.100 4.427 4.527 0.000 0.000 0.298 368 F C 2.479 178.189 175.800 -0.151 0.000 1.113 368 F CA 1.156 59.081 58.000 -0.126 0.000 1.214 368 F CB -0.920 37.992 39.000 -0.147 0.000 0.978 368 F HN 0.148 nan 8.300 nan 0.000 0.474 369 A N 0.751 123.705 122.820 0.223 0.000 1.883 369 A HA -0.249 4.072 4.320 0.000 0.000 0.217 369 A C 2.489 180.067 177.584 -0.011 0.000 1.186 369 A CA 1.906 53.988 52.037 0.075 0.000 0.624 369 A CB -0.993 18.003 19.000 -0.007 0.000 0.822 369 A HN 0.468 nan 8.150 nan 0.000 0.444 370 R N -0.281 120.209 120.500 -0.016 0.000 2.091 370 R HA -0.187 4.153 4.340 0.000 0.000 0.238 370 R C 2.181 178.442 176.300 -0.066 0.000 1.136 370 R CA 2.041 58.121 56.100 -0.033 0.000 0.959 370 R CB -0.296 29.990 30.300 -0.024 0.000 0.856 370 R HN 0.755 nan 8.270 nan 0.000 0.437 371 E N -0.610 119.529 120.200 -0.101 0.000 2.086 371 E HA -0.083 4.267 4.350 0.000 0.000 0.190 371 E C 1.680 178.170 176.600 -0.184 0.000 0.975 371 E CA 0.895 57.215 56.400 -0.133 0.000 0.813 371 E CB 0.207 29.818 29.700 -0.148 0.000 0.768 371 E HN 0.332 nan 8.360 nan 0.000 0.457 372 M N -0.203 119.226 119.600 -0.285 0.000 2.331 372 M HA 0.231 4.711 4.480 0.000 0.000 0.266 372 M C 0.861 177.003 176.300 -0.264 0.000 1.055 372 M CA -0.021 55.071 55.300 -0.347 0.000 1.048 372 M CB 1.463 33.663 32.600 -0.667 0.000 1.460 372 M HN -0.011 nan 8.290 nan 0.000 0.519 373 G N 1.406 110.104 108.800 -0.171 0.000 2.491 373 G HA2 0.082 4.042 3.960 0.000 0.000 0.238 373 G HA3 0.082 4.042 3.960 0.000 0.000 0.238 373 G C -0.323 174.524 174.900 -0.088 0.000 1.277 373 G CA -0.217 44.815 45.100 -0.113 0.000 0.851 373 G HN 0.334 nan 8.290 nan 0.000 0.573 374 E N 0.180 120.340 120.200 -0.066 0.000 2.765 374 E HA 0.268 4.618 4.350 0.000 0.000 0.256 374 E C 0.429 177.016 176.600 -0.020 0.000 0.935 374 E CA 0.714 57.094 56.400 -0.033 0.000 0.954 374 E CB 0.127 29.828 29.700 0.001 0.000 0.908 374 E HN 0.659 nan 8.360 nan 0.000 0.500 375 A N 3.993 126.799 122.820 -0.022 0.000 2.337 375 A HA 0.750 5.070 4.320 0.000 0.000 0.331 375 A C 0.424 178.005 177.584 -0.006 0.000 1.137 375 A CA 0.206 52.234 52.037 -0.015 0.000 0.807 375 A CB 0.415 19.402 19.000 -0.023 0.000 1.250 375 A HN 1.429 nan 8.150 nan 0.000 0.468 376 N N 0.000 118.699 118.700 -0.002 0.000 1.763 376 N HA 0.000 4.740 4.740 0.000 0.000 0.220 376 N CA 0.000 53.050 53.050 0.000 0.000 0.885 376 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 376 N HN 0.000 nan 8.380 nan 0.000 0.667