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 3pbt_1_A DATA FIRST_RESID 53 DATA SEQUENCE VRHIAIPAHR GLITDRNGEP LAVSTPVTTL WANPKELMTA KERWPQLAAA DATA SEQUENCE LGQDTKLFAD RIEQNAEREF IYLVRGLTPE QGEGVIALKV PGVYSIEEFR DATA SEQUENCE RFYPAGEVVA HAVGFTDVDD RGREGIELAF DEWLAGVPGK RQVLKDRRGR DATA SEQUENCE VIKDVQVTKN AKPGKTLALS IDLRLQYLAH RELRNALLEN GAKAGSLVIM DATA SEQUENCE DVKTGEILAM TNQPTYNPNN RRNLQPAAMR NRAMIDVFEP GSTVKPFSMS DATA SEQUENCE AALASGRWKP SDIVDVYPGT LQIGRYTIRD VSRNSRQLDL TGILIKSSNV DATA SEQUENCE GISKIAFDIG AESIYSVMQQ VGLGQDTGLG FPGERVGNLP NHRKWPKAET DATA SEQUENCE ATLAYGYGLS VTAIQLAHAY AALANDGKSV PLSMTRVDRV PDGVQVISPE DATA SEQUENCE VASTVQGMLQ QVVEAQGGVF RAQVPGYHAA GKSGTARKXX XXXXXXXXNA DATA SEQUENCE YRSLFAGFAP ATDPRIAMVV VIDEPSKAGY FGGLVSAPVF SKVMAGALRL DATA SEQUENCE MNVPPDNLPT A 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 53 V HA 0.000 nan 4.120 nan 0.000 0.244 53 V C 0.000 176.048 176.094 -0.077 0.000 1.182 53 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 53 V CB 0.000 31.735 31.823 -0.147 0.000 1.184 54 R N 0.387 120.844 120.500 -0.070 0.000 2.531 54 R HA 0.356 4.693 4.340 -0.005 0.000 0.316 54 R C -0.251 175.860 176.300 -0.315 0.000 0.955 54 R CA 0.002 56.003 56.100 -0.165 0.000 1.120 54 R CB 0.834 31.029 30.300 -0.175 0.000 1.361 54 R HN 0.881 nan 8.270 nan 0.000 0.534 55 H N 0.036 119.059 119.070 -0.079 0.000 2.865 55 H HA 0.517 5.070 4.556 -0.005 0.000 0.372 55 H C -0.172 175.090 175.328 -0.111 0.000 1.173 55 H CA -0.781 55.223 56.048 -0.073 0.000 1.147 55 H CB 2.309 32.034 29.762 -0.063 0.000 1.805 55 H HN -0.090 nan 8.280 nan 0.000 0.553 56 I N -0.405 120.191 120.570 0.043 0.000 2.646 56 I HA 0.775 4.942 4.170 -0.005 0.000 0.299 56 I C -0.218 175.901 176.117 0.004 0.000 1.036 56 I CA -1.198 60.080 61.300 -0.036 0.000 1.074 56 I CB 1.694 39.660 38.000 -0.056 0.000 1.258 56 I HN 0.656 nan 8.210 nan 0.000 0.430 57 A N 6.302 129.104 122.820 -0.030 0.000 2.407 57 A HA 0.575 4.892 4.320 -0.005 0.000 0.248 57 A C -0.058 177.543 177.584 0.028 0.000 1.082 57 A CA -0.264 51.769 52.037 -0.006 0.000 0.785 57 A CB 0.153 19.142 19.000 -0.017 0.000 1.020 57 A HN 0.714 nan 8.150 nan 0.000 0.489 58 I N 3.410 124.005 120.570 0.043 0.000 2.371 58 I HA 0.234 4.401 4.170 -0.005 0.000 0.282 58 I C -2.288 173.888 176.117 0.100 0.000 1.031 58 I CA -1.970 59.373 61.300 0.072 0.000 1.180 58 I CB 1.504 39.545 38.000 0.069 0.000 1.336 58 I HN 0.392 nan 8.210 nan 0.000 0.467 59 P HA 0.034 nan 4.420 nan 0.000 0.266 59 P C -0.385 177.076 177.300 0.268 0.000 1.195 59 P CA -0.005 63.214 63.100 0.197 0.000 0.768 59 P CB 0.693 32.546 31.700 0.255 0.000 0.838 60 A N 2.671 125.586 122.820 0.158 0.000 2.304 60 A HA 0.277 4.595 4.320 -0.005 0.000 0.301 60 A C -0.112 177.395 177.584 -0.128 0.000 1.132 60 A CA -0.425 51.653 52.037 0.068 0.000 0.819 60 A CB 0.055 19.054 19.000 -0.001 0.000 1.094 60 A HN 0.665 nan 8.150 nan 0.000 0.492 61 H N 2.309 121.151 119.070 -0.379 0.000 2.878 61 H HA 0.136 4.689 4.556 -0.005 0.000 0.290 61 H C 0.332 175.366 175.328 -0.490 0.000 1.065 61 H CA 0.112 55.646 56.048 -0.858 0.000 1.477 61 H CB 0.224 29.674 29.762 -0.520 0.000 1.484 61 H HN 0.702 nan 8.280 nan 0.000 0.504 62 R N 3.357 123.373 120.500 -0.807 0.000 2.491 62 R HA 0.163 4.500 4.340 -0.005 0.000 0.283 62 R C 0.127 176.140 176.300 -0.478 0.000 1.072 62 R CA -0.098 55.719 56.100 -0.471 0.000 1.048 62 R CB 0.421 30.527 30.300 -0.324 0.000 0.983 62 R HN 0.794 nan 8.270 nan 0.000 0.450 63 G N 3.552 112.211 108.800 -0.236 0.000 2.432 63 G HA2 0.108 4.065 3.960 -0.005 0.000 0.239 63 G HA3 0.108 4.065 3.960 -0.005 0.000 0.239 63 G C -0.490 174.352 174.900 -0.096 0.000 1.291 63 G CA -0.608 44.411 45.100 -0.135 0.000 0.863 63 G HN 0.564 nan 8.290 nan 0.000 0.560 64 L N 2.325 123.530 121.223 -0.030 0.000 2.453 64 L HA 0.353 4.690 4.340 -0.005 0.000 0.272 64 L C 0.159 177.038 176.870 0.014 0.000 1.182 64 L CA 0.081 54.917 54.840 -0.006 0.000 0.858 64 L CB 0.341 42.423 42.059 0.038 0.000 1.120 64 L HN 0.380 nan 8.230 nan 0.000 0.474 65 I N 4.804 125.381 120.570 0.010 0.000 2.336 65 I HA 0.376 4.543 4.170 -0.005 0.000 0.292 65 I C 0.274 176.400 176.117 0.014 0.000 0.991 65 I CA -0.351 60.959 61.300 0.018 0.000 1.227 65 I CB 1.465 39.484 38.000 0.032 0.000 1.366 65 I HN 0.792 nan 8.210 nan 0.000 0.466 66 T N 0.795 115.353 114.554 0.007 0.000 2.926 66 T HA 0.407 4.754 4.350 -0.005 0.000 0.289 66 T C -0.376 174.321 174.700 -0.004 0.000 1.054 66 T CA -0.964 61.141 62.100 0.008 0.000 1.015 66 T CB 2.030 70.907 68.868 0.015 0.000 1.167 66 T HN 0.569 nan 8.240 nan 0.000 0.526 67 D N 0.000 120.401 120.400 0.001 0.000 2.380 67 D HA 0.074 4.711 4.640 -0.005 0.000 0.254 67 D C 1.453 177.751 176.300 -0.004 0.000 1.288 67 D CA -0.716 53.281 54.000 -0.005 0.000 1.008 67 D CB 0.577 41.379 40.800 0.002 0.000 1.099 67 D HN 0.823 nan 8.370 nan 0.000 0.537 68 R N -0.364 120.133 120.500 -0.005 0.000 2.237 68 R HA -0.022 4.315 4.340 -0.005 0.000 0.219 68 R C 0.544 176.846 176.300 0.003 0.000 1.080 68 R CA 1.142 57.238 56.100 -0.006 0.000 0.995 68 R CB -0.731 29.566 30.300 -0.005 0.000 0.875 68 R HN 0.377 nan 8.270 nan 0.000 0.462 69 N N -0.175 118.531 118.700 0.010 0.000 2.238 69 N HA 0.174 4.911 4.740 -0.005 0.000 0.222 69 N C 0.017 175.538 175.510 0.019 0.000 1.133 69 N CA 0.246 53.305 53.050 0.015 0.000 0.854 69 N CB 1.540 40.038 38.487 0.019 0.000 1.041 69 N HN 0.449 nan 8.380 nan 0.000 0.510 70 G N 0.638 109.448 108.800 0.017 0.000 2.176 70 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.253 70 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.253 70 G C -0.288 174.628 174.900 0.027 0.000 0.979 70 G CA -0.319 44.793 45.100 0.021 0.000 0.641 70 G HN 0.231 nan 8.290 nan 0.000 0.530 71 E N 1.412 121.629 120.200 0.029 0.000 2.366 71 E HA 0.275 4.622 4.350 -0.005 0.000 0.266 71 E C -2.301 174.319 176.600 0.033 0.000 1.015 71 E CA -1.638 54.785 56.400 0.038 0.000 0.906 71 E CB 0.541 30.271 29.700 0.049 0.000 0.979 71 E HN 0.219 nan 8.360 nan 0.000 0.443 72 P HA 0.069 nan 4.420 nan 0.000 0.271 72 P C 0.292 177.603 177.300 0.018 0.000 1.220 72 P CA 0.238 63.358 63.100 0.032 0.000 0.768 72 P CB 0.572 32.301 31.700 0.048 0.000 0.848 73 L N 1.849 123.078 121.223 0.011 0.000 2.685 73 L HA 0.449 4.786 4.340 -0.005 0.000 0.235 73 L C 0.690 177.591 176.870 0.051 0.000 1.070 73 L CA 0.205 55.054 54.840 0.014 0.000 0.888 73 L CB 0.339 42.407 42.059 0.016 0.000 1.203 73 L HN 0.318 nan 8.230 nan 0.000 0.499 74 A N 0.498 123.324 122.820 0.010 0.000 2.456 74 A HA 0.673 4.990 4.320 -0.005 0.000 0.288 74 A C -1.277 176.235 177.584 -0.119 0.000 1.042 74 A CA -0.294 51.689 52.037 -0.089 0.000 0.738 74 A CB 1.511 20.562 19.000 0.085 0.000 1.266 74 A HN -0.155 nan 8.150 nan 0.000 0.407 75 V N 1.817 121.632 119.914 -0.166 0.000 2.531 75 V HA 0.447 4.564 4.120 -0.005 0.000 0.301 75 V C 0.334 176.384 176.094 -0.072 0.000 1.034 75 V CA -0.623 61.642 62.300 -0.057 0.000 0.865 75 V CB 2.078 33.936 31.823 0.058 0.000 0.995 75 V HN 0.879 nan 8.190 nan 0.000 0.424 76 S N 3.419 119.048 115.700 -0.119 0.000 2.510 76 S HA 0.444 4.911 4.470 -0.005 0.000 0.279 76 S C 0.381 175.066 174.600 0.140 0.000 1.284 76 S CA -0.282 57.852 58.200 -0.110 0.000 1.059 76 S CB 0.621 63.477 63.200 -0.574 0.000 0.901 76 S HN 0.987 nan 8.310 nan 0.000 0.491 77 T N 1.227 115.911 114.554 0.216 0.000 2.863 77 T HA 0.601 4.948 4.350 -0.005 0.000 0.285 77 T C -3.200 171.634 174.700 0.225 0.000 1.009 77 T CA -2.689 59.533 62.100 0.203 0.000 0.989 77 T CB 1.681 70.605 68.868 0.094 0.000 1.004 77 T HN 0.227 nan 8.240 nan 0.000 0.455 78 P HA 0.349 nan 4.420 nan 0.000 0.271 78 P C -0.322 176.941 177.300 -0.062 0.000 1.220 78 P CA -0.274 62.790 63.100 -0.060 0.000 0.768 78 P CB 0.954 32.627 31.700 -0.046 0.000 0.848 79 V N 0.364 120.212 119.914 -0.111 0.000 3.160 79 V HA 0.777 4.894 4.120 -0.005 0.000 0.310 79 V C -0.495 175.559 176.094 -0.066 0.000 1.181 79 V CA -0.773 61.493 62.300 -0.056 0.000 1.047 79 V CB 1.916 33.729 31.823 -0.017 0.000 1.068 79 V HN 0.419 nan 8.190 nan 0.000 0.441 80 T N 1.137 115.678 114.554 -0.022 0.000 2.824 80 T HA 0.611 4.958 4.350 -0.005 0.000 0.282 80 T C -0.310 174.418 174.700 0.045 0.000 0.993 80 T CA -0.212 61.893 62.100 0.007 0.000 0.967 80 T CB 1.517 70.389 68.868 0.007 0.000 0.960 80 T HN 0.945 nan 8.240 nan 0.000 0.441 81 T N 3.744 118.358 114.554 0.100 0.000 2.824 81 T HA 0.608 4.955 4.350 -0.005 0.000 0.280 81 T C -0.301 174.535 174.700 0.226 0.000 0.995 81 T CA -0.564 61.633 62.100 0.162 0.000 1.009 81 T CB 0.474 69.475 68.868 0.222 0.000 0.955 81 T HN 0.312 nan 8.240 nan 0.000 0.452 82 L N 4.328 125.676 121.223 0.207 0.000 2.317 82 L HA 0.704 5.041 4.340 -0.005 0.000 0.281 82 L C -0.290 176.747 176.870 0.277 0.000 1.024 82 L CA -0.960 53.981 54.840 0.169 0.000 0.810 82 L CB 1.117 43.212 42.059 0.059 0.000 1.240 82 L HN 0.658 nan 8.230 nan 0.000 0.427 83 W N 2.131 123.440 121.300 0.015 0.000 2.992 83 W HA 0.903 5.560 4.660 -0.005 0.000 0.342 83 W C -1.548 174.878 176.519 -0.154 0.000 1.176 83 W CA -1.274 55.943 57.345 -0.213 0.000 1.118 83 W CB 1.638 30.713 29.460 -0.643 0.000 1.457 83 W HN 0.566 nan 8.180 nan 0.000 0.573 84 A N 1.732 124.495 122.820 -0.095 0.000 2.515 84 A HA 0.469 4.786 4.320 -0.005 0.000 0.296 84 A C -1.428 176.184 177.584 0.048 0.000 1.094 84 A CA -0.838 51.105 52.037 -0.156 0.000 0.718 84 A CB 1.858 20.788 19.000 -0.117 0.000 1.307 84 A HN 0.560 nan 8.150 nan 0.000 0.408 85 N N 1.269 120.014 118.700 0.073 0.000 2.527 85 N HA 0.388 5.126 4.740 -0.005 0.000 0.236 85 N C -2.205 173.353 175.510 0.082 0.000 0.999 85 N CA -2.290 50.874 53.050 0.191 0.000 0.935 85 N CB 1.340 40.004 38.487 0.294 0.000 1.132 85 N HN 0.120 nan 8.380 nan 0.000 0.511 86 P HA -0.144 nan 4.420 nan 0.000 0.217 86 P C 0.768 178.105 177.300 0.062 0.000 1.148 86 P CA 1.417 64.517 63.100 -0.000 0.000 0.828 86 P CB 0.378 32.060 31.700 -0.030 0.000 0.783 87 K N -0.181 120.268 120.400 0.082 0.000 2.097 87 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 87 K C 1.989 178.646 176.600 0.094 0.000 1.049 87 K CA 1.326 57.665 56.287 0.087 0.000 0.933 87 K CB -0.290 32.261 32.500 0.084 0.000 0.717 87 K HN 0.322 nan 8.250 nan 0.000 0.442 88 E N 0.928 121.185 120.200 0.096 0.000 2.072 88 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 88 E C 2.102 178.768 176.600 0.110 0.000 0.982 88 E CA 0.638 57.088 56.400 0.083 0.000 0.803 88 E CB -0.052 29.685 29.700 0.062 0.000 0.755 88 E HN 0.196 nan 8.360 nan 0.000 0.453 89 L N 0.633 121.934 121.223 0.131 0.000 2.127 89 L HA -0.194 4.143 4.340 -0.005 0.000 0.211 89 L C 2.456 179.618 176.870 0.486 0.000 1.089 89 L CA 0.684 55.694 54.840 0.283 0.000 0.757 89 L CB -0.299 41.831 42.059 0.118 0.000 0.899 89 L HN 0.268 nan 8.230 nan 0.000 0.434 90 M N -0.621 119.181 119.600 0.337 0.000 2.460 90 M HA -0.105 4.372 4.480 -0.005 0.000 0.263 90 M C 2.156 178.530 176.300 0.124 0.000 1.071 90 M CA 1.669 57.156 55.300 0.311 0.000 1.096 90 M CB -1.188 31.533 32.600 0.203 0.000 1.408 90 M HN 0.401 nan 8.290 nan 0.000 0.463 91 T N -2.921 111.691 114.554 0.098 0.000 3.107 91 T HA 0.407 4.754 4.350 -0.005 0.000 0.249 91 T C 0.826 175.520 174.700 -0.010 0.000 1.096 91 T CA 0.472 62.588 62.100 0.027 0.000 1.012 91 T CB -0.001 68.886 68.868 0.031 0.000 0.977 91 T HN 0.281 nan 8.240 nan 0.000 0.527 92 A N 0.485 123.304 122.820 -0.002 0.000 2.843 92 A HA 0.457 4.774 4.320 -0.005 0.000 0.248 92 A C 1.347 178.801 177.584 -0.217 0.000 0.904 92 A CA -0.651 51.365 52.037 -0.036 0.000 1.091 92 A CB 0.132 19.170 19.000 0.063 0.000 1.208 92 A HN 0.318 nan 8.150 nan 0.000 0.476 93 K N 0.945 121.025 120.400 -0.533 0.000 2.209 93 K HA -0.153 4.164 4.320 -0.005 0.000 0.204 93 K C 1.728 177.863 176.600 -0.776 0.000 1.048 93 K CA 1.394 56.880 56.287 -1.335 0.000 0.940 93 K CB 0.134 31.918 32.500 -1.192 0.000 0.729 93 K HN 0.754 nan 8.250 nan 0.000 0.451 94 E N 1.430 121.409 120.200 -0.369 0.000 2.265 94 E HA -0.196 4.151 4.350 -0.005 0.000 0.196 94 E C 1.349 177.897 176.600 -0.088 0.000 0.996 94 E CA 1.002 57.287 56.400 -0.191 0.000 0.832 94 E CB -0.002 29.623 29.700 -0.126 0.000 0.756 94 E HN 0.134 nan 8.360 nan 0.000 0.491 95 R N -0.292 120.181 120.500 -0.046 0.000 2.275 95 R HA 0.005 4.342 4.340 -0.005 0.000 0.199 95 R C 1.711 178.156 176.300 0.242 0.000 0.989 95 R CA 0.407 56.557 56.100 0.083 0.000 1.016 95 R CB -0.558 29.808 30.300 0.111 0.000 0.918 95 R HN 0.297 nan 8.270 nan 0.000 0.473 96 W N 1.492 122.828 121.300 0.061 0.000 2.358 96 W HA -0.014 4.644 4.660 -0.005 0.000 0.303 96 W C -0.658 175.893 176.519 0.052 0.000 1.208 96 W CA 0.493 57.925 57.345 0.144 0.000 1.274 96 W CB -1.958 27.643 29.460 0.235 0.000 1.138 96 W HN 0.128 nan 8.180 nan 0.000 0.515 97 P HA -0.202 nan 4.420 nan 0.000 0.217 97 P C 1.701 179.008 177.300 0.012 0.000 1.150 97 P CA 2.233 65.399 63.100 0.111 0.000 0.832 97 P CB -0.209 31.542 31.700 0.084 0.000 0.787 98 Q N -0.605 119.204 119.800 0.016 0.000 2.124 98 Q HA -0.190 4.147 4.340 -0.005 0.000 0.202 98 Q C 1.945 177.897 176.000 -0.081 0.000 0.977 98 Q CA 1.201 56.988 55.803 -0.027 0.000 0.850 98 Q CB -0.595 28.136 28.738 -0.012 0.000 0.901 98 Q HN 0.110 nan 8.270 nan 0.000 0.429 99 L N 0.448 121.616 121.223 -0.092 0.000 2.044 99 L HA -0.008 4.329 4.340 -0.005 0.000 0.205 99 L C 2.231 178.824 176.870 -0.462 0.000 1.075 99 L CA 2.100 56.812 54.840 -0.213 0.000 0.747 99 L CB -0.908 41.070 42.059 -0.134 0.000 0.903 99 L HN 0.215 nan 8.230 nan 0.000 0.435 100 A N -0.174 122.259 122.820 -0.645 0.000 1.917 100 A HA -0.206 4.111 4.320 -0.005 0.000 0.219 100 A C 2.460 179.837 177.584 -0.345 0.000 1.182 100 A CA 2.211 53.797 52.037 -0.751 0.000 0.633 100 A CB -1.288 17.435 19.000 -0.462 0.000 0.819 100 A HN 0.612 nan 8.150 nan 0.000 0.448 101 A N -0.347 122.350 122.820 -0.205 0.000 1.898 101 A HA 0.193 4.510 4.320 -0.005 0.000 0.216 101 A C 2.493 180.005 177.584 -0.121 0.000 1.181 101 A CA 2.006 53.970 52.037 -0.121 0.000 0.620 101 A CB -1.016 17.938 19.000 -0.076 0.000 0.819 101 A HN 1.152 nan 8.150 nan 0.000 0.442 102 A N -0.621 122.116 122.820 -0.138 0.000 2.019 102 A HA 0.040 4.357 4.320 -0.005 0.000 0.219 102 A C 1.910 179.425 177.584 -0.114 0.000 1.164 102 A CA 1.380 53.350 52.037 -0.112 0.000 0.644 102 A CB -0.443 18.492 19.000 -0.109 0.000 0.805 102 A HN 0.471 nan 8.150 nan 0.000 0.449 103 L N -1.440 119.685 121.223 -0.164 0.000 2.607 103 L HA 0.234 4.571 4.340 -0.005 0.000 0.228 103 L C 1.524 178.335 176.870 -0.097 0.000 1.123 103 L CA 0.403 55.160 54.840 -0.138 0.000 0.890 103 L CB -0.084 41.851 42.059 -0.206 0.000 1.103 103 L HN 0.528 nan 8.230 nan 0.000 0.468 104 G N 0.317 109.060 108.800 -0.095 0.000 2.198 104 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.260 104 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.260 104 G C 0.115 174.986 174.900 -0.048 0.000 1.025 104 G CA 0.004 45.068 45.100 -0.059 0.000 0.769 104 G HN 0.327 nan 8.290 nan 0.000 0.507 105 Q N -0.170 119.582 119.800 -0.080 0.000 2.257 105 Q HA 0.449 4.786 4.340 -0.005 0.000 0.262 105 Q C -0.140 175.852 176.000 -0.013 0.000 0.997 105 Q CA -0.777 55.008 55.803 -0.031 0.000 0.873 105 Q CB 1.628 30.350 28.738 -0.025 0.000 1.312 105 Q HN 0.457 nan 8.270 nan 0.000 0.450 106 D N -0.173 120.250 120.400 0.039 0.000 2.424 106 D HA 0.013 4.650 4.640 -0.005 0.000 0.244 106 D C 0.656 177.013 176.300 0.094 0.000 1.134 106 D CA 0.399 54.430 54.000 0.051 0.000 0.881 106 D CB 0.959 41.794 40.800 0.058 0.000 1.191 106 D HN 0.362 nan 8.370 nan 0.000 0.445 107 T N 3.166 117.770 114.554 0.083 0.000 2.635 107 T HA -0.195 4.153 4.350 -0.005 0.000 0.267 107 T C 1.581 176.395 174.700 0.190 0.000 1.040 107 T CA 1.294 63.474 62.100 0.133 0.000 1.156 107 T CB -0.096 68.832 68.868 0.099 0.000 0.863 107 T HN 0.449 nan 8.240 nan 0.000 0.430 108 K N 0.517 120.998 120.400 0.134 0.000 2.116 108 K HA 0.164 4.481 4.320 -0.005 0.000 0.203 108 K C 2.332 179.001 176.600 0.115 0.000 1.052 108 K CA 0.666 57.029 56.287 0.127 0.000 0.952 108 K CB -0.230 32.322 32.500 0.086 0.000 0.729 108 K HN 0.293 nan 8.250 nan 0.000 0.446 109 L N 0.025 121.311 121.223 0.106 0.000 2.093 109 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 109 L C 2.347 179.267 176.870 0.084 0.000 1.085 109 L CA 0.961 55.849 54.840 0.081 0.000 0.755 109 L CB -0.402 41.701 42.059 0.073 0.000 0.904 109 L HN 0.095 nan 8.230 nan 0.000 0.435 110 F N 1.121 121.060 119.950 -0.019 0.000 2.102 110 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 110 F C 2.492 178.210 175.800 -0.136 0.000 1.105 110 F CA 1.304 59.259 58.000 -0.075 0.000 1.239 110 F CB -0.239 38.722 39.000 -0.066 0.000 0.991 110 F HN -0.013 nan 8.300 nan 0.000 0.474 111 A N 0.014 122.856 122.820 0.037 0.000 1.908 111 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 111 A C 2.009 179.548 177.584 -0.076 0.000 1.181 111 A CA 2.071 54.129 52.037 0.035 0.000 0.627 111 A CB -1.078 18.160 19.000 0.395 0.000 0.818 111 A HN 0.448 nan 8.150 nan 0.000 0.445 112 D N -0.810 119.573 120.400 -0.027 0.000 2.104 112 D HA -0.167 4.470 4.640 -0.005 0.000 0.194 112 D C 2.080 178.307 176.300 -0.121 0.000 0.994 112 D CA 1.379 55.358 54.000 -0.035 0.000 0.830 112 D CB -0.359 40.438 40.800 -0.005 0.000 0.959 112 D HN 0.513 nan 8.370 nan 0.000 0.452 113 R N 0.345 120.724 120.500 -0.201 0.000 2.083 113 R HA -0.154 4.183 4.340 -0.005 0.000 0.237 113 R C 2.163 178.250 176.300 -0.354 0.000 1.137 113 R CA 1.139 57.086 56.100 -0.256 0.000 0.951 113 R CB -0.139 29.994 30.300 -0.278 0.000 0.851 113 R HN 0.098 nan 8.270 nan 0.000 0.434 114 I N 1.523 121.724 120.570 -0.614 0.000 2.179 114 I HA -0.235 3.932 4.170 -0.005 0.000 0.242 114 I C 2.243 178.189 176.117 -0.285 0.000 1.088 114 I CA 1.408 62.330 61.300 -0.630 0.000 1.357 114 I CB -1.420 35.823 38.000 -1.261 0.000 1.051 114 I HN 0.253 nan 8.210 nan 0.000 0.409 115 E N 0.719 120.823 120.200 -0.159 0.000 2.118 115 E HA -0.238 4.109 4.350 -0.005 0.000 0.195 115 E C 2.161 178.752 176.600 -0.015 0.000 0.992 115 E CA 1.160 57.569 56.400 0.016 0.000 0.804 115 E CB -0.227 29.523 29.700 0.083 0.000 0.741 115 E HN 0.627 nan 8.360 nan 0.000 0.458 116 Q N 0.053 119.822 119.800 -0.051 0.000 2.297 116 Q HA -0.001 4.336 4.340 -0.005 0.000 0.204 116 Q C 1.099 177.079 176.000 -0.033 0.000 0.962 116 Q CA 0.537 56.320 55.803 -0.034 0.000 0.879 116 Q CB 0.164 28.878 28.738 -0.039 0.000 0.947 116 Q HN 0.153 nan 8.270 nan 0.000 0.462 117 N N -0.502 118.162 118.700 -0.060 0.000 2.273 117 N HA 0.176 4.913 4.740 -0.005 0.000 0.231 117 N C 0.416 175.912 175.510 -0.023 0.000 1.134 117 N CA 0.154 53.179 53.050 -0.042 0.000 0.856 117 N CB 0.885 39.333 38.487 -0.066 0.000 1.068 117 N HN 0.127 nan 8.380 nan 0.000 0.510 118 A N 0.620 123.435 122.820 -0.007 0.000 2.067 118 A HA -0.083 4.234 4.320 -0.005 0.000 0.219 118 A C 1.778 179.381 177.584 0.033 0.000 1.158 118 A CA 1.110 53.160 52.037 0.022 0.000 0.661 118 A CB 0.105 19.133 19.000 0.047 0.000 0.801 118 A HN 0.082 nan 8.150 nan 0.000 0.452 119 E N -0.095 120.121 120.200 0.026 0.000 2.474 119 E HA 0.062 4.409 4.350 -0.005 0.000 0.195 119 E C 0.317 176.939 176.600 0.036 0.000 1.039 119 E CA 0.051 56.470 56.400 0.031 0.000 0.881 119 E CB 0.144 29.858 29.700 0.024 0.000 0.970 119 E HN 0.580 nan 8.360 nan 0.000 0.486 120 R N 0.545 121.068 120.500 0.038 0.000 2.528 120 R HA 0.268 4.605 4.340 -0.005 0.000 0.271 120 R C 0.829 177.181 176.300 0.087 0.000 1.056 120 R CA -0.110 56.024 56.100 0.056 0.000 1.117 120 R CB 0.783 31.115 30.300 0.054 0.000 1.085 120 R HN 0.032 nan 8.270 nan 0.000 0.530 121 E N 0.718 120.990 120.200 0.120 0.000 2.498 121 E HA 0.098 4.445 4.350 -0.005 0.000 0.203 121 E C -0.779 176.007 176.600 0.309 0.000 1.013 121 E CA 0.088 56.595 56.400 0.179 0.000 0.927 121 E CB 0.593 30.379 29.700 0.143 0.000 1.012 121 E HN 0.304 nan 8.360 nan 0.000 0.482 122 F N 1.857 121.853 119.950 0.077 0.000 2.605 122 F HA 0.384 4.908 4.527 -0.005 0.000 0.320 122 F C -1.610 174.200 175.800 0.015 0.000 1.159 122 F CA -1.046 56.997 58.000 0.071 0.000 0.999 122 F CB 1.234 40.095 39.000 -0.233 0.000 1.258 122 F HN -0.173 nan 8.300 nan 0.000 0.464 123 I N 1.946 122.387 120.570 -0.215 0.000 2.894 123 I HA 0.523 4.690 4.170 -0.005 0.000 0.302 123 I C -1.856 174.090 176.117 -0.284 0.000 1.188 123 I CA -1.087 60.148 61.300 -0.109 0.000 1.014 123 I CB 2.095 40.081 38.000 -0.023 0.000 1.242 123 I HN 0.446 nan 8.210 nan 0.000 0.430 124 Y N 3.476 123.788 120.300 0.020 0.000 2.346 124 Y HA 0.385 4.932 4.550 -0.005 0.000 0.330 124 Y C 0.859 176.790 175.900 0.051 0.000 1.178 124 Y CA -0.156 57.981 58.100 0.062 0.000 1.331 124 Y CB 1.291 39.844 38.460 0.154 0.000 1.253 124 Y HN 0.522 nan 8.280 nan 0.000 0.529 125 L N 2.015 123.387 121.223 0.249 0.000 2.262 125 L HA 0.290 4.627 4.340 -0.005 0.000 0.197 125 L C -0.161 176.794 176.870 0.142 0.000 1.073 125 L CA 0.367 55.309 54.840 0.171 0.000 0.800 125 L CB 0.195 42.327 42.059 0.121 0.000 0.987 125 L HN 0.420 nan 8.230 nan 0.000 0.470 126 V N -0.200 119.793 119.914 0.132 0.000 3.077 126 V HA 0.442 4.559 4.120 -0.005 0.000 0.299 126 V C -1.477 174.648 176.094 0.052 0.000 1.276 126 V CA -0.640 61.701 62.300 0.068 0.000 0.993 126 V CB 2.516 34.362 31.823 0.038 0.000 1.076 126 V HN 0.169 nan 8.190 nan 0.000 0.434 127 R N 3.314 123.808 120.500 -0.010 0.000 2.711 127 R HA 0.670 5.007 4.340 -0.005 0.000 0.284 127 R C 0.670 176.965 176.300 -0.009 0.000 0.968 127 R CA -0.268 55.812 56.100 -0.034 0.000 0.924 127 R CB 1.762 31.974 30.300 -0.146 0.000 1.162 127 R HN 1.568 nan 8.270 nan 0.000 0.465 128 G N 1.732 110.535 108.800 0.004 0.000 2.198 128 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.257 128 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.257 128 G C 0.100 175.003 174.900 0.005 0.000 1.042 128 G CA -0.100 45.005 45.100 0.008 0.000 0.791 128 G HN 0.362 nan 8.290 nan 0.000 0.502 129 L N 0.699 121.926 121.223 0.005 0.000 2.464 129 L HA 0.437 4.774 4.340 -0.005 0.000 0.264 129 L C 1.777 178.641 176.870 -0.010 0.000 1.199 129 L CA 0.005 54.844 54.840 -0.002 0.000 0.818 129 L CB 0.197 42.255 42.059 -0.002 0.000 1.102 129 L HN 0.453 nan 8.230 nan 0.000 0.473 130 T N -1.769 112.775 114.554 -0.017 0.000 2.903 130 T HA 0.090 4.437 4.350 -0.005 0.000 0.314 130 T C -1.841 172.846 174.700 -0.022 0.000 1.078 130 T CA -1.301 60.785 62.100 -0.023 0.000 1.114 130 T CB 0.922 69.773 68.868 -0.029 0.000 0.987 130 T HN 0.379 nan 8.240 nan 0.000 0.548 131 P HA -0.116 nan 4.420 nan 0.000 0.216 131 P C 1.284 178.572 177.300 -0.020 0.000 1.153 131 P CA 1.185 64.271 63.100 -0.023 0.000 0.858 131 P CB 0.044 31.729 31.700 -0.026 0.000 0.789 132 E N -0.561 119.626 120.200 -0.021 0.000 2.077 132 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 132 E C 2.166 178.753 176.600 -0.022 0.000 0.989 132 E CA 1.157 57.544 56.400 -0.021 0.000 0.800 132 E CB -0.896 28.791 29.700 -0.022 0.000 0.746 132 E HN 0.391 nan 8.360 nan 0.000 0.452 133 Q N -0.319 119.468 119.800 -0.022 0.000 2.124 133 Q HA -0.069 4.268 4.340 -0.005 0.000 0.202 133 Q C 2.277 178.263 176.000 -0.023 0.000 0.977 133 Q CA 1.310 57.099 55.803 -0.023 0.000 0.850 133 Q CB -0.292 28.433 28.738 -0.021 0.000 0.901 133 Q HN 0.425 nan 8.270 nan 0.000 0.429 134 G N 0.933 109.723 108.800 -0.017 0.000 2.404 134 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.215 134 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.215 134 G C 1.056 175.944 174.900 -0.021 0.000 1.174 134 G CA 0.621 45.713 45.100 -0.014 0.000 0.780 134 G HN 0.309 nan 8.290 nan 0.000 0.537 135 E N 0.218 120.406 120.200 -0.020 0.000 2.118 135 E HA -0.077 4.270 4.350 -0.005 0.000 0.195 135 E C 2.725 179.307 176.600 -0.030 0.000 0.992 135 E CA 0.587 56.974 56.400 -0.023 0.000 0.804 135 E CB -0.308 29.381 29.700 -0.019 0.000 0.741 135 E HN 0.397 nan 8.360 nan 0.000 0.458 136 G N 0.824 109.606 108.800 -0.030 0.000 2.440 136 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.218 136 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.218 136 G C 1.709 176.583 174.900 -0.042 0.000 1.154 136 G CA 0.916 45.996 45.100 -0.034 0.000 0.767 136 G HN 0.146 nan 8.290 nan 0.000 0.552 137 V N 1.363 121.248 119.914 -0.047 0.000 2.407 137 V HA -0.039 4.078 4.120 -0.005 0.000 0.245 137 V C 2.725 178.777 176.094 -0.070 0.000 1.041 137 V CA 0.683 62.946 62.300 -0.060 0.000 1.040 137 V CB -0.263 31.522 31.823 -0.064 0.000 0.671 137 V HN 0.234 nan 8.190 nan 0.000 0.455 138 I N 1.180 121.710 120.570 -0.067 0.000 2.335 138 I HA -0.205 3.962 4.170 -0.005 0.000 0.251 138 I C 2.522 178.595 176.117 -0.072 0.000 1.129 138 I CA 1.897 63.148 61.300 -0.081 0.000 1.402 138 I CB -1.510 36.452 38.000 -0.065 0.000 1.069 138 I HN 0.330 nan 8.210 nan 0.000 0.424 139 A N 0.203 122.991 122.820 -0.054 0.000 2.209 139 A HA -0.015 4.302 4.320 -0.005 0.000 0.212 139 A C 2.238 179.794 177.584 -0.047 0.000 1.158 139 A CA 0.470 52.480 52.037 -0.046 0.000 0.742 139 A CB -0.564 18.415 19.000 -0.036 0.000 0.790 139 A HN 0.416 nan 8.150 nan 0.000 0.472 140 L N -1.455 119.736 121.223 -0.055 0.000 2.376 140 L HA -0.046 4.291 4.340 -0.005 0.000 0.219 140 L C 0.589 177.427 176.870 -0.054 0.000 1.133 140 L CA 0.787 55.596 54.840 -0.051 0.000 0.816 140 L CB -0.361 41.666 42.059 -0.054 0.000 0.933 140 L HN 0.393 nan 8.230 nan 0.000 0.449 141 K N -0.542 119.816 120.400 -0.069 0.000 3.129 141 K HA -0.145 4.172 4.320 -0.005 0.000 0.273 141 K C -0.282 176.271 176.600 -0.078 0.000 1.123 141 K CA -0.031 56.210 56.287 -0.076 0.000 0.800 141 K CB -2.060 30.407 32.500 -0.054 0.000 1.238 141 K HN 0.086 nan 8.250 nan 0.000 0.492 142 V N 1.558 121.420 119.914 -0.086 0.000 2.479 142 V HA 0.079 4.196 4.120 -0.005 0.000 0.281 142 V C -1.631 174.390 176.094 -0.122 0.000 1.031 142 V CA -1.117 61.142 62.300 -0.067 0.000 1.038 142 V CB 0.439 32.242 31.823 -0.034 0.000 0.981 142 V HN 0.061 nan 8.190 nan 0.000 0.478 143 P HA 0.223 nan 4.420 nan 0.000 0.264 143 P C 0.934 178.132 177.300 -0.171 0.000 1.193 143 P CA 1.259 64.286 63.100 -0.122 0.000 0.763 143 P CB 0.561 32.235 31.700 -0.043 0.000 0.810 144 G N 1.147 109.740 108.800 -0.345 0.000 2.176 144 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.253 144 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.253 144 G C -0.025 174.492 174.900 -0.639 0.000 0.979 144 G CA -0.216 44.654 45.100 -0.382 0.000 0.641 144 G HN 0.526 nan 8.290 nan 0.000 0.530 145 V N 0.688 120.172 119.914 -0.716 0.000 2.427 145 V HA 0.763 4.880 4.120 -0.005 0.000 0.286 145 V C -0.061 175.485 176.094 -0.913 0.000 1.034 145 V CA -0.547 61.373 62.300 -0.634 0.000 0.893 145 V CB 1.076 32.704 31.823 -0.326 0.000 0.982 145 V HN 0.275 nan 8.190 nan 0.000 0.452 146 Y N 1.497 121.398 120.300 -0.665 0.000 2.609 146 Y HA 0.675 5.222 4.550 -0.005 0.000 0.342 146 Y C 0.304 175.952 175.900 -0.419 0.000 1.058 146 Y CA -0.824 56.881 58.100 -0.660 0.000 1.055 146 Y CB 2.445 40.125 38.460 -1.299 0.000 1.292 146 Y HN 0.633 nan 8.280 nan 0.000 0.476 147 S N 0.867 116.600 115.700 0.056 0.000 2.568 147 S HA 0.867 5.334 4.470 -0.005 0.000 0.293 147 S C -1.326 173.446 174.600 0.287 0.000 1.089 147 S CA -0.681 57.614 58.200 0.157 0.000 0.945 147 S CB 1.712 64.958 63.200 0.077 0.000 1.077 147 S HN 0.539 nan 8.310 nan 0.000 0.485 148 I N 1.250 121.996 120.570 0.294 0.000 2.545 148 I HA 0.418 4.585 4.170 -0.005 0.000 0.292 148 I C -0.864 175.323 176.117 0.118 0.000 1.040 148 I CA -0.681 60.765 61.300 0.242 0.000 1.068 148 I CB 2.258 40.436 38.000 0.297 0.000 1.251 148 I HN 0.600 nan 8.210 nan 0.000 0.424 149 E N 5.216 125.442 120.200 0.045 0.000 2.259 149 E HA 0.426 4.773 4.350 -0.005 0.000 0.281 149 E C -0.863 175.649 176.600 -0.146 0.000 1.027 149 E CA -0.099 56.260 56.400 -0.068 0.000 0.838 149 E CB 1.069 30.712 29.700 -0.095 0.000 1.066 149 E HN 0.406 nan 8.360 nan 0.000 0.401 150 E N 1.453 121.509 120.200 -0.239 0.000 2.442 150 E HA 0.543 4.890 4.350 -0.005 0.000 0.261 150 E C -0.899 175.417 176.600 -0.474 0.000 0.935 150 E CA -0.895 55.369 56.400 -0.227 0.000 0.856 150 E CB 1.315 31.005 29.700 -0.017 0.000 1.571 150 E HN 0.243 nan 8.360 nan 0.000 0.431 151 F N 0.324 120.298 119.950 0.040 0.000 2.576 151 F HA 0.513 5.037 4.527 -0.005 0.000 0.313 151 F C -0.079 175.729 175.800 0.014 0.000 1.078 151 F CA -0.790 57.224 58.000 0.023 0.000 0.921 151 F CB 2.111 41.111 39.000 0.000 0.000 1.232 151 F HN 0.088 nan 8.300 nan 0.000 0.459 152 R N 2.169 122.789 120.500 0.200 0.000 2.628 152 R HA 0.499 4.836 4.340 -0.005 0.000 0.288 152 R C -0.786 175.563 176.300 0.082 0.000 0.980 152 R CA -0.933 55.241 56.100 0.123 0.000 0.891 152 R CB 1.264 31.617 30.300 0.089 0.000 1.188 152 R HN 0.571 nan 8.270 nan 0.000 0.450 153 R N 2.676 123.186 120.500 0.016 0.000 2.590 153 R HA 0.118 4.455 4.340 -0.005 0.000 0.274 153 R C -0.638 175.549 176.300 -0.189 0.000 1.061 153 R CA 0.148 56.142 56.100 -0.176 0.000 1.081 153 R CB 0.122 30.216 30.300 -0.343 0.000 0.984 153 R HN 0.418 nan 8.270 nan 0.000 0.448 154 F N 2.536 122.241 119.950 -0.408 0.000 2.508 154 F HA 0.325 4.849 4.527 -0.005 0.000 0.325 154 F C -1.056 174.438 175.800 -0.511 0.000 1.090 154 F CA -1.388 56.406 58.000 -0.343 0.000 0.945 154 F CB 1.088 40.012 39.000 -0.126 0.000 1.156 154 F HN 0.342 nan 8.300 nan 0.000 0.463 155 Y N 6.752 126.499 120.300 -0.921 0.000 2.712 155 Y HA 0.357 4.904 4.550 -0.004 0.000 0.328 155 Y C -1.939 173.381 175.900 -0.967 0.000 0.995 155 Y CA -2.390 55.305 58.100 -0.676 0.000 1.283 155 Y CB 0.705 38.937 38.460 -0.381 0.000 1.092 155 Y HN 0.448 nan 8.280 nan 0.000 0.519 156 P HA -0.163 nan 4.420 nan 0.000 0.220 156 P C 1.128 178.346 177.300 -0.137 0.000 1.148 156 P CA 1.555 64.444 63.100 -0.352 0.000 0.803 156 P CB 0.461 32.151 31.700 -0.017 0.000 0.782 157 A N -1.534 121.209 122.820 -0.129 0.000 2.275 157 A HA 0.489 4.806 4.320 -0.005 0.000 0.212 157 A C 1.528 179.002 177.584 -0.182 0.000 1.201 157 A CA 0.748 52.725 52.037 -0.100 0.000 0.843 157 A CB -1.084 17.811 19.000 -0.176 0.000 0.873 157 A HN 0.260 nan 8.150 nan 0.000 0.492 158 G N 1.209 109.888 108.800 -0.201 0.000 2.622 158 G HA2 -0.448 3.509 3.960 -0.005 0.000 0.307 158 G HA3 -0.448 3.509 3.960 -0.005 0.000 0.307 158 G C 1.049 175.756 174.900 -0.323 0.000 1.226 158 G CA 0.752 45.721 45.100 -0.217 0.000 0.997 158 G HN 0.840 nan 8.290 nan 0.000 0.551 159 E N 0.871 120.887 120.200 -0.306 0.000 2.338 159 E HA -0.045 4.302 4.350 -0.005 0.000 0.197 159 E C 2.589 178.941 176.600 -0.412 0.000 1.007 159 E CA 1.963 58.144 56.400 -0.365 0.000 0.849 159 E CB -0.362 29.223 29.700 -0.192 0.000 0.774 159 E HN 0.530 nan 8.360 nan 0.000 0.506 160 V N 1.123 120.729 119.914 -0.514 0.000 2.515 160 V HA -0.131 3.986 4.120 -0.005 0.000 0.250 160 V C 2.092 177.936 176.094 -0.417 0.000 1.058 160 V CA 1.613 63.489 62.300 -0.706 0.000 1.064 160 V CB 0.177 31.458 31.823 -0.904 0.000 0.675 160 V HN 0.281 nan 8.190 nan 0.000 0.461 161 V N -0.892 118.812 119.914 -0.352 0.000 3.111 161 V HA 0.520 4.637 4.120 -0.005 0.000 0.343 161 V C 1.745 177.702 176.094 -0.227 0.000 1.417 161 V CA 0.642 62.804 62.300 -0.230 0.000 1.142 161 V CB 0.466 32.169 31.823 -0.201 0.000 1.114 161 V HN 0.350 nan 8.190 nan 0.000 0.520 162 A N -0.260 122.334 122.820 -0.378 0.000 1.902 162 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 162 A C 1.717 179.164 177.584 -0.228 0.000 1.181 162 A CA 2.414 54.138 52.037 -0.521 0.000 0.623 162 A CB -0.712 17.649 19.000 -1.064 0.000 0.818 162 A HN 0.785 nan 8.150 nan 0.000 0.443 163 H N -0.879 118.205 119.070 0.024 0.000 2.395 163 H HA 0.149 4.702 4.556 -0.005 0.000 0.299 163 H C 2.443 177.881 175.328 0.184 0.000 1.070 163 H CA 0.940 57.088 56.048 0.166 0.000 1.356 163 H CB 0.019 29.868 29.762 0.145 0.000 1.401 163 H HN 0.553 nan 8.280 nan 0.000 0.524 164 A N 0.432 123.378 122.820 0.210 0.000 1.854 164 A HA -0.099 4.218 4.320 -0.005 0.000 0.214 164 A C 2.486 180.199 177.584 0.215 0.000 1.192 164 A CA 1.446 53.610 52.037 0.212 0.000 0.611 164 A CB -0.696 18.355 19.000 0.086 0.000 0.832 164 A HN 0.217 nan 8.150 nan 0.000 0.442 165 V N -0.878 119.077 119.914 0.069 0.000 2.453 165 V HA 0.224 4.341 4.120 -0.005 0.000 0.247 165 V C 1.793 177.879 176.094 -0.014 0.000 1.048 165 V CA 1.218 63.533 62.300 0.026 0.000 1.049 165 V CB -1.597 30.210 31.823 -0.027 0.000 0.672 165 V HN 1.204 nan 8.190 nan 0.000 0.457 166 G N 0.590 109.359 108.800 -0.052 0.000 2.553 166 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.242 166 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.242 166 G C -0.480 174.332 174.900 -0.146 0.000 1.277 166 G CA 0.069 45.101 45.100 -0.114 0.000 0.910 166 G HN 1.150 nan 8.290 nan 0.000 0.576 167 F N -2.227 117.693 119.950 -0.051 0.000 2.713 167 F HA 0.821 5.344 4.527 -0.006 0.000 0.311 167 F C 0.088 175.959 175.800 0.118 0.000 1.141 167 F CA -0.390 57.615 58.000 0.008 0.000 0.939 167 F CB 0.971 39.967 39.000 -0.006 0.000 1.325 167 F HN 1.161 nan 8.300 nan 0.000 0.453 168 T N -1.273 113.570 114.554 0.482 0.000 2.944 168 T HA 0.610 4.957 4.350 -0.005 0.000 0.284 168 T C -0.696 174.234 174.700 0.383 0.000 1.010 168 T CA -0.487 61.801 62.100 0.313 0.000 1.025 168 T CB 1.714 70.717 68.868 0.225 0.000 1.079 168 T HN 0.819 nan 8.240 nan 0.000 0.516 169 D N 0.127 120.674 120.400 0.245 0.000 2.511 169 D HA 0.201 4.838 4.640 -0.005 0.000 0.276 169 D C 1.457 177.832 176.300 0.125 0.000 1.220 169 D CA -0.986 53.128 54.000 0.189 0.000 1.077 169 D CB -0.183 40.704 40.800 0.144 0.000 1.126 169 D HN 0.222 nan 8.370 nan 0.000 0.583 170 V N 0.032 119.993 119.914 0.079 0.000 2.594 170 V HA -0.163 3.954 4.120 -0.005 0.000 0.253 170 V C 1.083 177.202 176.094 0.041 0.000 1.069 170 V CA 1.855 64.182 62.300 0.045 0.000 1.082 170 V CB -0.689 31.135 31.823 0.002 0.000 0.680 170 V HN 0.527 nan 8.190 nan 0.000 0.469 171 D N -0.593 119.836 120.400 0.049 0.000 2.336 171 D HA 0.028 4.665 4.640 -0.005 0.000 0.229 171 D C 0.897 177.240 176.300 0.072 0.000 1.061 171 D CA 0.589 54.621 54.000 0.054 0.000 0.875 171 D CB 0.040 40.868 40.800 0.046 0.000 0.904 171 D HN 0.478 nan 8.370 nan 0.000 0.525 172 D N 0.421 120.873 120.400 0.086 0.000 3.090 172 D HA -0.192 4.445 4.640 -0.005 0.000 0.215 172 D C 0.094 176.434 176.300 0.067 0.000 1.140 172 D CA 0.488 54.540 54.000 0.088 0.000 0.937 172 D CB -0.875 39.981 40.800 0.094 0.000 1.108 172 D HN 0.230 nan 8.370 nan 0.000 0.420 173 R N -0.154 120.386 120.500 0.067 0.000 2.349 173 R HA 0.592 4.929 4.340 -0.005 0.000 0.299 173 R C 0.717 177.045 176.300 0.047 0.000 1.027 173 R CA 0.116 56.243 56.100 0.045 0.000 0.958 173 R CB 0.930 31.251 30.300 0.035 0.000 1.047 173 R HN 0.088 nan 8.270 nan 0.000 0.468 174 G N 2.804 111.616 108.800 0.020 0.000 2.365 174 G HA2 0.067 4.024 3.960 -0.005 0.000 0.249 174 G HA3 0.067 4.024 3.960 -0.005 0.000 0.249 174 G C 0.112 174.962 174.900 -0.083 0.000 1.288 174 G CA -0.412 44.677 45.100 -0.019 0.000 0.887 174 G HN 0.635 nan 8.290 nan 0.000 0.524 175 R N 0.512 120.896 120.500 -0.193 0.000 2.541 175 R HA 0.211 4.548 4.340 -0.005 0.000 0.332 175 R C -0.102 175.910 176.300 -0.481 0.000 0.951 175 R CA -0.173 55.778 56.100 -0.249 0.000 1.136 175 R CB 1.133 31.388 30.300 -0.075 0.000 1.449 175 R HN 0.614 nan 8.270 nan 0.000 0.531 176 E N -0.655 119.146 120.200 -0.664 0.000 2.390 176 E HA 0.492 4.839 4.350 -0.005 0.000 0.280 176 E C -0.036 176.298 176.600 -0.444 0.000 0.992 176 E CA 0.380 56.403 56.400 -0.630 0.000 0.790 176 E CB 1.333 30.404 29.700 -1.047 0.000 1.248 176 E HN 0.147 nan 8.360 nan 0.000 0.447 177 G N 3.163 111.716 108.800 -0.411 0.000 2.578 177 G HA2 -0.304 3.654 3.960 -0.005 0.000 0.275 177 G HA3 -0.304 3.654 3.960 -0.005 0.000 0.275 177 G C 1.090 175.773 174.900 -0.362 0.000 1.271 177 G CA -0.005 44.866 45.100 -0.383 0.000 0.941 177 G HN 0.567 nan 8.290 nan 0.000 0.564 178 I N 1.418 121.967 120.570 -0.036 0.000 2.264 178 I HA -0.125 4.042 4.170 -0.005 0.000 0.248 178 I C 2.735 178.914 176.117 0.102 0.000 1.111 178 I CA 2.228 63.600 61.300 0.120 0.000 1.382 178 I CB -1.038 37.063 38.000 0.169 0.000 1.060 178 I HN 0.567 nan 8.210 nan 0.000 0.418 179 E N 0.394 120.606 120.200 0.019 0.000 2.130 179 E HA -0.255 4.092 4.350 -0.005 0.000 0.196 179 E C 2.138 178.731 176.600 -0.013 0.000 0.998 179 E CA 1.245 57.662 56.400 0.029 0.000 0.806 179 E CB -0.272 29.435 29.700 0.012 0.000 0.738 179 E HN 0.362 nan 8.360 nan 0.000 0.459 180 L N 0.537 121.690 121.223 -0.117 0.000 2.084 180 L HA 0.083 4.420 4.340 -0.005 0.000 0.202 180 L C 2.248 179.036 176.870 -0.137 0.000 1.074 180 L CA 1.930 56.683 54.840 -0.145 0.000 0.757 180 L CB -0.858 41.062 42.059 -0.232 0.000 0.918 180 L HN -0.006 nan 8.230 nan 0.000 0.444 181 A N -0.709 121.998 122.820 -0.188 0.000 1.917 181 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 181 A C 1.605 178.971 177.584 -0.365 0.000 1.182 181 A CA 2.140 54.010 52.037 -0.278 0.000 0.633 181 A CB -0.993 17.847 19.000 -0.267 0.000 0.819 181 A HN 0.493 nan 8.150 nan 0.000 0.448 182 F N -0.821 119.107 119.950 -0.036 0.000 2.772 182 F HA 0.197 4.721 4.527 -0.005 0.000 0.302 182 F C 1.218 177.067 175.800 0.081 0.000 1.136 182 F CA -0.286 57.736 58.000 0.036 0.000 1.322 182 F CB 0.085 39.119 39.000 0.057 0.000 0.967 182 F HN 0.235 nan 8.300 nan 0.000 0.513 183 D N 1.053 121.525 120.400 0.120 0.000 2.133 183 D HA -0.258 4.379 4.640 -0.005 0.000 0.195 183 D C 2.224 178.586 176.300 0.103 0.000 0.997 183 D CA 1.752 55.804 54.000 0.087 0.000 0.840 183 D CB 0.161 40.971 40.800 0.017 0.000 0.947 183 D HN 0.475 nan 8.370 nan 0.000 0.452 184 E N -0.686 119.577 120.200 0.106 0.000 2.077 184 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 184 E C 2.056 178.762 176.600 0.177 0.000 0.989 184 E CA 0.790 57.255 56.400 0.107 0.000 0.800 184 E CB -0.422 29.330 29.700 0.086 0.000 0.746 184 E HN 0.560 nan 8.360 nan 0.000 0.452 185 W N 1.132 122.472 121.300 0.067 0.000 2.335 185 W HA -0.205 4.452 4.660 -0.005 0.000 0.311 185 W C 1.724 178.272 176.519 0.047 0.000 1.213 185 W CA 1.100 58.494 57.345 0.082 0.000 1.274 185 W CB -0.147 29.415 29.460 0.171 0.000 1.148 185 W HN 0.148 nan 8.180 nan 0.000 0.498 186 L N 0.459 121.794 121.223 0.185 0.000 2.179 186 L HA -0.079 4.258 4.340 -0.005 0.000 0.208 186 L C 2.782 179.616 176.870 -0.059 0.000 1.096 186 L CA 1.051 55.915 54.840 0.039 0.000 0.779 186 L CB -1.128 40.994 42.059 0.105 0.000 0.922 186 L HN -0.109 nan 8.230 nan 0.000 0.443 187 A N -0.069 122.736 122.820 -0.025 0.000 1.968 187 A HA 0.210 4.527 4.320 -0.005 0.000 0.217 187 A C 1.623 179.161 177.584 -0.078 0.000 1.169 187 A CA 1.089 53.098 52.037 -0.047 0.000 0.638 187 A CB -0.737 18.256 19.000 -0.012 0.000 0.812 187 A HN 0.469 nan 8.150 nan 0.000 0.446 188 G N -1.877 106.865 108.800 -0.096 0.000 2.564 188 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.273 188 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.273 188 G C 0.028 174.896 174.900 -0.055 0.000 1.242 188 G CA 0.381 45.423 45.100 -0.096 0.000 0.951 188 G HN 1.720 nan 8.290 nan 0.000 0.564 189 V N 1.585 121.474 119.914 -0.041 0.000 2.777 189 V HA 0.655 4.772 4.120 -0.005 0.000 0.306 189 V C -2.367 173.722 176.094 -0.009 0.000 1.112 189 V CA -1.047 61.239 62.300 -0.024 0.000 0.917 189 V CB 2.339 34.146 31.823 -0.027 0.000 1.018 189 V HN 0.789 nan 8.190 nan 0.000 0.426 190 P HA 0.348 nan 4.420 nan 0.000 0.270 190 P C 0.088 177.391 177.300 0.006 0.000 1.223 190 P CA 0.378 63.488 63.100 0.017 0.000 0.785 190 P CB 0.709 32.418 31.700 0.015 0.000 0.923 191 G N 1.158 109.970 108.800 0.020 0.000 2.568 191 G HA2 0.568 4.525 3.960 -0.005 0.000 0.293 191 G HA3 0.568 4.525 3.960 -0.005 0.000 0.293 191 G C -1.014 173.884 174.900 -0.002 0.000 1.347 191 G CA -0.600 44.505 45.100 0.009 0.000 1.039 191 G HN 0.371 nan 8.290 nan 0.000 0.523 192 K N -0.273 120.126 120.400 -0.002 0.000 2.513 192 K HA 0.345 4.662 4.320 -0.005 0.000 0.251 192 K C -0.955 175.696 176.600 0.085 0.000 0.939 192 K CA -0.647 55.641 56.287 0.001 0.000 0.793 192 K CB 2.723 35.143 32.500 -0.133 0.000 1.241 192 K HN 0.720 nan 8.250 nan 0.000 0.431 193 R N 1.844 122.425 120.500 0.136 0.000 2.437 193 R HA 0.288 4.625 4.340 -0.005 0.000 0.310 193 R C -0.671 175.732 176.300 0.171 0.000 0.955 193 R CA -0.939 55.244 56.100 0.137 0.000 0.851 193 R CB 1.794 32.139 30.300 0.075 0.000 1.161 193 R HN 0.490 nan 8.270 nan 0.000 0.446 194 Q N 2.808 122.671 119.800 0.105 0.000 2.314 194 Q HA 0.263 4.600 4.340 -0.005 0.000 0.258 194 Q C -0.315 175.611 176.000 -0.125 0.000 0.954 194 Q CA -0.591 55.083 55.803 -0.214 0.000 0.890 194 Q CB 1.323 29.910 28.738 -0.252 0.000 1.210 194 Q HN 0.626 nan 8.270 nan 0.000 0.410 195 V N 1.858 121.675 119.914 -0.160 0.000 2.919 195 V HA 0.670 4.787 4.120 -0.005 0.000 0.316 195 V C -0.993 175.053 176.094 -0.080 0.000 1.077 195 V CA -1.222 61.031 62.300 -0.078 0.000 0.977 195 V CB 1.636 33.429 31.823 -0.050 0.000 1.039 195 V HN 0.727 nan 8.190 nan 0.000 0.441 196 L N 2.553 123.753 121.223 -0.038 0.000 2.307 196 L HA 0.719 5.056 4.340 -0.005 0.000 0.284 196 L C -0.259 176.607 176.870 -0.006 0.000 1.023 196 L CA -0.030 54.794 54.840 -0.027 0.000 0.810 196 L CB 1.143 43.194 42.059 -0.012 0.000 1.231 196 L HN 0.871 nan 8.230 nan 0.000 0.423 197 K N 2.640 123.038 120.400 -0.004 0.000 2.385 197 K HA 0.458 4.775 4.320 -0.005 0.000 0.248 197 K C -1.145 175.469 176.600 0.024 0.000 0.955 197 K CA -0.930 55.368 56.287 0.020 0.000 0.816 197 K CB 1.739 34.252 32.500 0.021 0.000 1.250 197 K HN 0.757 nan 8.250 nan 0.000 0.434 198 D N 0.162 120.586 120.400 0.039 0.000 2.447 198 D HA 0.089 4.726 4.640 -0.005 0.000 0.265 198 D C 0.679 177.000 176.300 0.035 0.000 1.250 198 D CA -0.319 53.702 54.000 0.035 0.000 1.046 198 D CB 0.617 41.441 40.800 0.040 0.000 1.095 198 D HN 0.221 nan 8.370 nan 0.000 0.555 199 R N -0.833 119.686 120.500 0.031 0.000 2.280 199 R HA 0.009 4.346 4.340 -0.005 0.000 0.207 199 R C 1.446 177.769 176.300 0.038 0.000 1.043 199 R CA 0.499 56.616 56.100 0.029 0.000 1.006 199 R CB -0.427 29.887 30.300 0.023 0.000 0.885 199 R HN 0.607 nan 8.270 nan 0.000 0.467 200 R N -0.805 119.725 120.500 0.049 0.000 2.359 200 R HA 0.249 4.586 4.340 -0.005 0.000 0.231 200 R C 0.961 177.312 176.300 0.085 0.000 0.913 200 R CA 0.557 56.694 56.100 0.062 0.000 1.075 200 R CB 0.225 30.562 30.300 0.062 0.000 1.087 200 R HN 0.083 nan 8.270 nan 0.000 0.515 201 G N 1.926 110.775 108.800 0.083 0.000 2.179 201 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.260 201 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.260 201 G C 0.109 175.095 174.900 0.143 0.000 0.977 201 G CA 0.167 45.333 45.100 0.110 0.000 0.641 201 G HN 0.456 nan 8.290 nan 0.000 0.533 202 R N 0.551 121.131 120.500 0.134 0.000 2.484 202 R HA 0.357 4.694 4.340 -0.005 0.000 0.293 202 R C 0.396 176.773 176.300 0.129 0.000 1.023 202 R CA -0.120 56.083 56.100 0.172 0.000 1.037 202 R CB 0.346 30.728 30.300 0.137 0.000 0.951 202 R HN 0.098 nan 8.270 nan 0.000 0.418 203 V N 8.003 127.987 119.914 0.117 0.000 2.415 203 V HA 0.017 4.134 4.120 -0.005 0.000 0.267 203 V C 1.399 177.553 176.094 0.099 0.000 1.042 203 V CA 0.167 62.487 62.300 0.034 0.000 1.000 203 V CB 0.790 32.522 31.823 -0.151 0.000 1.015 203 V HN 0.834 nan 8.190 nan 0.000 0.478 204 I N 4.016 124.626 120.570 0.066 0.000 2.339 204 I HA 0.065 4.232 4.170 -0.005 0.000 0.245 204 I C 1.071 177.221 176.117 0.055 0.000 1.096 204 I CA 1.033 62.370 61.300 0.061 0.000 1.408 204 I CB 0.077 38.101 38.000 0.040 0.000 1.092 204 I HN 0.743 nan 8.210 nan 0.000 0.423 205 K N -0.412 120.012 120.400 0.041 0.000 2.642 205 K HA 0.239 4.556 4.320 -0.005 0.000 0.290 205 K C -1.804 174.811 176.600 0.026 0.000 1.006 205 K CA -0.865 55.444 56.287 0.038 0.000 0.869 205 K CB 1.077 33.595 32.500 0.029 0.000 1.499 205 K HN -0.329 nan 8.250 nan 0.000 0.403 206 D N 1.705 122.123 120.400 0.031 0.000 2.371 206 D HA 0.092 4.729 4.640 -0.005 0.000 0.256 206 D C 1.029 177.337 176.300 0.013 0.000 1.193 206 D CA -0.219 53.794 54.000 0.022 0.000 0.881 206 D CB 1.645 42.466 40.800 0.035 0.000 1.143 206 D HN 0.383 nan 8.370 nan 0.000 0.473 207 V N 2.831 122.743 119.914 -0.003 0.000 2.407 207 V HA -0.088 4.029 4.120 -0.005 0.000 0.245 207 V C 0.868 176.966 176.094 0.007 0.000 1.041 207 V CA 1.410 63.706 62.300 -0.006 0.000 1.040 207 V CB -0.461 31.345 31.823 -0.028 0.000 0.671 207 V HN 0.747 nan 8.190 nan 0.000 0.455 208 Q N -1.136 118.673 119.800 0.015 0.000 2.848 208 Q HA 0.352 4.689 4.340 -0.005 0.000 0.288 208 Q C -1.278 174.749 176.000 0.046 0.000 0.907 208 Q CA -0.795 55.026 55.803 0.028 0.000 0.792 208 Q CB 1.892 30.646 28.738 0.027 0.000 1.534 208 Q HN 0.061 nan 8.270 nan 0.000 0.419 209 V N 0.032 119.973 119.914 0.045 0.000 2.387 209 V HA 0.267 4.384 4.120 -0.005 0.000 0.260 209 V C 0.766 176.892 176.094 0.053 0.000 1.054 209 V CA 0.600 62.931 62.300 0.052 0.000 0.967 209 V CB 0.015 31.862 31.823 0.040 0.000 1.036 209 V HN 0.910 nan 8.190 nan 0.000 0.481 210 T N 3.545 118.145 114.554 0.077 0.000 2.612 210 T HA -0.027 4.320 4.350 -0.005 0.000 0.259 210 T C 0.802 175.514 174.700 0.020 0.000 1.065 210 T CA 1.140 63.277 62.100 0.063 0.000 1.167 210 T CB -0.148 68.775 68.868 0.092 0.000 0.863 210 T HN 0.684 nan 8.240 nan 0.000 0.407 211 K N 2.321 122.721 120.400 0.001 0.000 2.235 211 K HA 0.329 4.646 4.320 -0.005 0.000 0.266 211 K C -0.596 176.006 176.600 0.004 0.000 0.980 211 K CA -0.479 55.802 56.287 -0.010 0.000 0.849 211 K CB 1.087 33.567 32.500 -0.034 0.000 1.098 211 K HN 0.231 nan 8.250 nan 0.000 0.445 212 N N 1.270 119.974 118.700 0.007 0.000 2.518 212 N HA 0.050 4.787 4.740 -0.005 0.000 0.266 212 N C -0.215 175.301 175.510 0.011 0.000 1.196 212 N CA -0.003 53.055 53.050 0.014 0.000 0.947 212 N CB 1.108 39.602 38.487 0.011 0.000 1.098 212 N HN 0.587 nan 8.380 nan 0.000 0.450 213 A N 2.362 125.197 122.820 0.025 0.000 2.462 213 A HA 0.093 4.410 4.320 -0.005 0.000 0.243 213 A C 0.254 177.843 177.584 0.009 0.000 1.076 213 A CA 0.157 52.210 52.037 0.027 0.000 0.773 213 A CB 0.258 19.295 19.000 0.062 0.000 1.010 213 A HN 0.553 nan 8.150 nan 0.000 0.493 214 K N 3.435 123.830 120.400 -0.008 0.000 2.265 214 K HA 0.395 4.712 4.320 -0.005 0.000 0.267 214 K C -2.704 173.870 176.600 -0.043 0.000 0.994 214 K CA -1.790 54.479 56.287 -0.029 0.000 0.860 214 K CB 1.702 34.176 32.500 -0.042 0.000 1.099 214 K HN 0.518 nan 8.250 nan 0.000 0.448 215 P HA -0.014 nan 4.420 nan 0.000 0.272 215 P C 0.179 177.415 177.300 -0.107 0.000 1.223 215 P CA -0.171 62.901 63.100 -0.047 0.000 0.784 215 P CB 0.668 32.352 31.700 -0.026 0.000 0.923 216 G N 2.000 110.722 108.800 -0.129 0.000 2.653 216 G HA2 0.264 4.221 3.960 -0.005 0.000 0.265 216 G HA3 0.264 4.221 3.960 -0.005 0.000 0.265 216 G C -0.566 174.171 174.900 -0.270 0.000 1.237 216 G CA -0.486 44.487 45.100 -0.212 0.000 0.946 216 G HN 0.408 nan 8.290 nan 0.000 0.522 217 K N -0.530 119.584 120.400 -0.478 0.000 2.203 217 K HA 0.444 4.761 4.320 -0.005 0.000 0.251 217 K C 0.048 176.505 176.600 -0.237 0.000 0.944 217 K CA -0.374 55.575 56.287 -0.563 0.000 0.829 217 K CB 1.703 33.355 32.500 -1.414 0.000 1.125 217 K HN 0.397 nan 8.250 nan 0.000 0.430 218 T N 2.050 116.589 114.554 -0.024 0.000 2.926 218 T HA 0.188 4.535 4.350 -0.005 0.000 0.307 218 T C -0.726 174.142 174.700 0.280 0.000 1.059 218 T CA -0.089 62.070 62.100 0.098 0.000 1.122 218 T CB 0.250 69.165 68.868 0.078 0.000 0.972 218 T HN 0.222 nan 8.240 nan 0.000 0.545 219 L N 2.765 124.094 121.223 0.176 0.000 2.406 219 L HA 0.702 5.039 4.340 -0.005 0.000 0.272 219 L C -0.658 176.201 176.870 -0.019 0.000 0.980 219 L CA -0.632 54.264 54.840 0.093 0.000 0.831 219 L CB 1.238 43.301 42.059 0.008 0.000 1.253 219 L HN 0.710 nan 8.230 nan 0.000 0.406 220 A N 6.238 129.030 122.820 -0.047 0.000 2.252 220 A HA 0.645 4.962 4.320 -0.005 0.000 0.309 220 A C -0.372 177.155 177.584 -0.095 0.000 1.285 220 A CA -0.550 51.458 52.037 -0.049 0.000 0.900 220 A CB 0.100 19.087 19.000 -0.022 0.000 1.157 220 A HN 0.771 nan 8.150 nan 0.000 0.536 221 L N 2.012 123.186 121.223 -0.081 0.000 2.475 221 L HA 0.158 4.495 4.340 -0.005 0.000 0.253 221 L C 1.898 178.735 176.870 -0.055 0.000 1.198 221 L CA 0.101 54.889 54.840 -0.086 0.000 0.814 221 L CB 1.006 43.032 42.059 -0.055 0.000 1.134 221 L HN 0.952 nan 8.230 nan 0.000 0.478 222 S N 0.054 115.727 115.700 -0.046 0.000 2.428 222 S HA 0.019 4.486 4.470 -0.005 0.000 0.230 222 S C 0.890 175.479 174.600 -0.018 0.000 1.014 222 S CA 0.014 58.198 58.200 -0.028 0.000 0.957 222 S CB -0.227 62.959 63.200 -0.023 0.000 0.784 222 S HN 0.335 nan 8.310 nan 0.000 0.499 223 I N 3.574 124.132 120.570 -0.019 0.000 2.775 223 I HA 0.083 4.250 4.170 -0.005 0.000 0.290 223 I C 0.266 176.377 176.117 -0.010 0.000 1.203 223 I CA 0.382 61.673 61.300 -0.016 0.000 1.433 223 I CB -0.210 37.776 38.000 -0.024 0.000 1.354 223 I HN 0.266 nan 8.210 nan 0.000 0.579 224 D N 6.254 126.653 120.400 -0.002 0.000 2.412 224 D HA 0.080 4.717 4.640 -0.005 0.000 0.224 224 D C 0.811 177.122 176.300 0.017 0.000 1.093 224 D CA -0.567 53.439 54.000 0.010 0.000 0.850 224 D CB 1.158 41.966 40.800 0.013 0.000 1.046 224 D HN 0.376 nan 8.370 nan 0.000 0.507 225 L N 5.371 126.610 121.223 0.027 0.000 2.187 225 L HA -0.128 4.209 4.340 -0.005 0.000 0.213 225 L C 2.076 179.030 176.870 0.139 0.000 1.100 225 L CA 1.681 56.546 54.840 0.041 0.000 0.765 225 L CB -0.187 41.917 42.059 0.073 0.000 0.904 225 L HN 0.372 nan 8.230 nan 0.000 0.437 226 R N -1.399 119.175 120.500 0.124 0.000 2.073 226 R HA -0.140 4.197 4.340 -0.005 0.000 0.234 226 R C 2.101 178.470 176.300 0.114 0.000 1.134 226 R CA 1.476 57.656 56.100 0.134 0.000 0.952 226 R CB -0.537 29.805 30.300 0.071 0.000 0.850 226 R HN 0.263 nan 8.270 nan 0.000 0.433 227 L N 0.670 121.932 121.223 0.064 0.000 2.109 227 L HA -0.131 4.206 4.340 -0.005 0.000 0.207 227 L C 2.525 179.423 176.870 0.046 0.000 1.086 227 L CA 1.521 56.386 54.840 0.042 0.000 0.760 227 L CB -0.510 41.558 42.059 0.016 0.000 0.910 227 L HN 0.107 nan 8.230 nan 0.000 0.437 228 Q N -1.450 118.365 119.800 0.025 0.000 2.084 228 Q HA -0.232 4.105 4.340 -0.005 0.000 0.202 228 Q C 2.167 178.161 176.000 -0.011 0.000 0.978 228 Q CA 1.822 57.610 55.803 -0.025 0.000 0.844 228 Q CB -0.343 28.330 28.738 -0.107 0.000 0.898 228 Q HN 0.464 nan 8.270 nan 0.000 0.426 229 Y N -0.291 120.021 120.300 0.020 0.000 2.145 229 Y HA -0.205 4.343 4.550 -0.005 0.000 0.286 229 Y C 1.961 177.906 175.900 0.074 0.000 1.145 229 Y CA 1.403 59.523 58.100 0.033 0.000 1.148 229 Y CB -0.529 37.934 38.460 0.005 0.000 0.981 229 Y HN 0.274 nan 8.280 nan 0.000 0.507 230 L N 0.134 121.477 121.223 0.200 0.000 1.989 230 L HA -0.167 4.170 4.340 -0.005 0.000 0.211 230 L C 2.387 179.310 176.870 0.088 0.000 1.071 230 L CA 2.194 57.104 54.840 0.116 0.000 0.749 230 L CB -1.305 40.792 42.059 0.064 0.000 0.890 230 L HN 0.129 nan 8.230 nan 0.000 0.431 231 A N -1.204 121.659 122.820 0.073 0.000 1.892 231 A HA -0.350 3.967 4.320 -0.005 0.000 0.218 231 A C 2.307 179.933 177.584 0.071 0.000 1.188 231 A CA 2.059 54.128 52.037 0.053 0.000 0.631 231 A CB -1.254 17.771 19.000 0.041 0.000 0.822 231 A HN 0.800 nan 8.150 nan 0.000 0.447 232 H N -0.453 118.625 119.070 0.013 0.000 2.290 232 H HA -0.107 4.446 4.556 -0.005 0.000 0.298 232 H C 2.302 177.651 175.328 0.035 0.000 1.087 232 H CA 2.233 58.289 56.048 0.013 0.000 1.291 232 H CB -0.092 29.658 29.762 -0.020 0.000 1.369 232 H HN 0.438 nan 8.280 nan 0.000 0.492 233 R N 0.027 120.598 120.500 0.117 0.000 2.073 233 R HA -0.105 4.232 4.340 -0.005 0.000 0.234 233 R C 2.272 178.558 176.300 -0.025 0.000 1.134 233 R CA 1.496 57.627 56.100 0.051 0.000 0.952 233 R CB -0.063 30.305 30.300 0.113 0.000 0.850 233 R HN 0.491 nan 8.270 nan 0.000 0.433 234 E N 0.760 120.957 120.200 -0.005 0.000 2.107 234 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 234 E C 2.019 178.596 176.600 -0.038 0.000 0.982 234 E CA 0.638 57.028 56.400 -0.018 0.000 0.809 234 E CB -0.175 29.518 29.700 -0.010 0.000 0.756 234 E HN 0.140 nan 8.360 nan 0.000 0.459 235 L N 1.514 122.706 121.223 -0.052 0.000 2.027 235 L HA -0.113 4.224 4.340 -0.005 0.000 0.206 235 L C 2.524 179.343 176.870 -0.086 0.000 1.074 235 L CA 1.687 56.491 54.840 -0.060 0.000 0.745 235 L CB -0.382 41.645 42.059 -0.054 0.000 0.898 235 L HN -0.052 nan 8.230 nan 0.000 0.433 236 R N -0.333 120.074 120.500 -0.154 0.000 2.083 236 R HA -0.211 4.126 4.340 -0.005 0.000 0.237 236 R C 2.109 178.366 176.300 -0.072 0.000 1.137 236 R CA 2.230 58.245 56.100 -0.143 0.000 0.951 236 R CB -0.453 29.708 30.300 -0.232 0.000 0.851 236 R HN 0.603 nan 8.270 nan 0.000 0.434 237 N N -0.340 118.326 118.700 -0.057 0.000 2.069 237 N HA -0.180 4.557 4.740 -0.005 0.000 0.191 237 N C 1.784 177.278 175.510 -0.027 0.000 1.031 237 N CA 1.187 54.218 53.050 -0.030 0.000 0.852 237 N CB -0.163 38.312 38.487 -0.021 0.000 1.018 237 N HN 0.285 nan 8.380 nan 0.000 0.423 238 A N 0.909 123.711 122.820 -0.030 0.000 1.969 238 A HA -0.059 4.258 4.320 -0.005 0.000 0.218 238 A C 2.133 179.704 177.584 -0.022 0.000 1.169 238 A CA 0.771 52.793 52.037 -0.025 0.000 0.635 238 A CB -0.532 18.453 19.000 -0.026 0.000 0.810 238 A HN 0.196 nan 8.150 nan 0.000 0.445 239 L N -0.349 120.858 121.223 -0.026 0.000 2.046 239 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 239 L C 2.411 179.273 176.870 -0.013 0.000 1.077 239 L CA 1.548 56.376 54.840 -0.020 0.000 0.747 239 L CB -0.239 41.806 42.059 -0.025 0.000 0.896 239 L HN 0.420 nan 8.230 nan 0.000 0.432 240 L N -1.218 119.996 121.223 -0.015 0.000 2.109 240 L HA -0.177 4.160 4.340 -0.005 0.000 0.207 240 L C 2.456 179.322 176.870 -0.006 0.000 1.086 240 L CA 1.285 56.120 54.840 -0.008 0.000 0.760 240 L CB -0.597 41.458 42.059 -0.008 0.000 0.910 240 L HN 0.350 nan 8.230 nan 0.000 0.437 241 E N 0.420 120.615 120.200 -0.009 0.000 2.204 241 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 241 E C 1.383 177.979 176.600 -0.006 0.000 0.990 241 E CA 0.932 57.328 56.400 -0.007 0.000 0.821 241 E CB 0.226 29.919 29.700 -0.011 0.000 0.750 241 E HN 0.460 nan 8.360 nan 0.000 0.477 242 N N -0.548 118.148 118.700 -0.005 0.000 2.205 242 N HA 0.051 4.788 4.740 -0.005 0.000 0.201 242 N C 0.339 175.852 175.510 0.004 0.000 1.128 242 N CA 0.709 53.758 53.050 -0.001 0.000 0.867 242 N CB 1.313 39.799 38.487 -0.001 0.000 0.996 242 N HN 0.224 nan 8.380 nan 0.000 0.503 243 G N 1.467 110.268 108.800 0.002 0.000 2.356 243 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.296 243 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.296 243 G C 0.267 175.169 174.900 0.004 0.000 1.022 243 G CA 0.626 45.728 45.100 0.003 0.000 0.961 243 G HN 0.528 nan 8.290 nan 0.000 0.510 244 A N -0.779 122.042 122.820 0.001 0.000 2.271 244 A HA 0.794 5.111 4.320 -0.005 0.000 0.288 244 A C 1.334 178.917 177.584 -0.001 0.000 1.094 244 A CA 0.640 52.677 52.037 0.001 0.000 0.828 244 A CB 0.709 19.707 19.000 -0.002 0.000 1.091 244 A HN 0.591 nan 8.150 nan 0.000 0.493 245 K N -0.205 120.193 120.400 -0.003 0.000 2.116 245 K HA 0.320 4.637 4.320 -0.005 0.000 0.203 245 K C 0.404 177.004 176.600 -0.000 0.000 1.052 245 K CA 1.441 57.727 56.287 -0.002 0.000 0.952 245 K CB -0.058 32.438 32.500 -0.007 0.000 0.729 245 K HN 0.999 nan 8.250 nan 0.000 0.446 246 A N -0.867 121.949 122.820 -0.007 0.000 2.544 246 A HA 0.616 4.933 4.320 -0.005 0.000 0.291 246 A C -0.942 176.629 177.584 -0.022 0.000 1.055 246 A CA -0.468 51.565 52.037 -0.007 0.000 0.651 246 A CB 1.052 20.047 19.000 -0.008 0.000 1.296 246 A HN 0.322 nan 8.150 nan 0.000 0.431 247 G N -0.907 107.879 108.800 -0.024 0.000 2.523 247 G HA2 0.689 4.646 3.960 -0.005 0.000 0.291 247 G HA3 0.689 4.646 3.960 -0.005 0.000 0.291 247 G C -1.195 173.687 174.900 -0.031 0.000 1.450 247 G CA 0.335 45.412 45.100 -0.038 0.000 0.790 247 G HN 1.406 nan 8.290 nan 0.000 0.496 248 S N -1.142 114.538 115.700 -0.034 0.000 2.564 248 S HA 0.811 5.278 4.470 -0.005 0.000 0.274 248 S C -1.257 173.345 174.600 0.003 0.000 1.124 248 S CA -0.616 57.576 58.200 -0.013 0.000 0.869 248 S CB 1.949 65.144 63.200 -0.008 0.000 1.105 248 S HN 0.921 nan 8.310 nan 0.000 0.472 249 L N 2.139 123.374 121.223 0.020 0.000 2.505 249 L HA 0.750 5.087 4.340 -0.005 0.000 0.266 249 L C -1.864 175.028 176.870 0.038 0.000 0.954 249 L CA -0.507 54.354 54.840 0.036 0.000 0.852 249 L CB 1.485 43.563 42.059 0.033 0.000 1.282 249 L HN 0.528 nan 8.230 nan 0.000 0.403 250 V N 5.698 125.643 119.914 0.051 0.000 2.604 250 V HA 0.551 4.668 4.120 -0.005 0.000 0.305 250 V C -0.257 175.873 176.094 0.061 0.000 1.043 250 V CA -0.394 61.934 62.300 0.045 0.000 0.888 250 V CB 2.054 33.906 31.823 0.049 0.000 0.995 250 V HN 0.541 nan 8.190 nan 0.000 0.429 251 I N 5.151 125.748 120.570 0.045 0.000 2.465 251 I HA 0.537 4.704 4.170 -0.005 0.000 0.291 251 I C -0.614 175.532 176.117 0.049 0.000 1.014 251 I CA -0.468 60.862 61.300 0.051 0.000 1.093 251 I CB 1.974 39.989 38.000 0.024 0.000 1.267 251 I HN 0.333 nan 8.210 nan 0.000 0.431 252 M N 4.447 124.091 119.600 0.073 0.000 2.465 252 M HA 0.309 4.786 4.480 -0.005 0.000 0.316 252 M C -0.751 175.588 176.300 0.066 0.000 1.121 252 M CA -0.572 54.770 55.300 0.070 0.000 0.934 252 M CB 2.009 34.674 32.600 0.108 0.000 1.692 252 M HN 0.448 nan 8.290 nan 0.000 0.444 253 D N 2.752 123.180 120.400 0.047 0.000 2.339 253 D HA 0.141 4.778 4.640 -0.005 0.000 0.256 253 D C 1.215 177.545 176.300 0.050 0.000 1.214 253 D CA -0.061 53.964 54.000 0.041 0.000 0.877 253 D CB 1.376 42.191 40.800 0.026 0.000 1.111 253 D HN 0.539 nan 8.370 nan 0.000 0.478 254 V N 2.652 122.596 119.914 0.050 0.000 2.759 254 V HA -0.106 4.011 4.120 -0.005 0.000 0.256 254 V C 1.730 177.837 176.094 0.022 0.000 1.080 254 V CA 1.115 63.438 62.300 0.038 0.000 1.101 254 V CB -0.389 31.438 31.823 0.006 0.000 0.698 254 V HN 0.363 nan 8.190 nan 0.000 0.477 255 K N 1.045 121.457 120.400 0.020 0.000 2.262 255 K HA 0.056 4.373 4.320 -0.005 0.000 0.200 255 K C 2.001 178.612 176.600 0.018 0.000 1.049 255 K CA 1.429 57.724 56.287 0.013 0.000 0.979 255 K CB 0.035 32.542 32.500 0.012 0.000 0.773 255 K HN 0.744 nan 8.250 nan 0.000 0.474 256 T N -4.316 110.251 114.554 0.022 0.000 3.003 256 T HA 0.225 4.572 4.350 -0.005 0.000 0.261 256 T C 1.340 176.052 174.700 0.019 0.000 1.003 256 T CA 0.390 62.501 62.100 0.017 0.000 0.917 256 T CB 0.940 69.815 68.868 0.011 0.000 1.084 256 T HN 0.241 nan 8.240 nan 0.000 0.522 257 G N 1.560 110.380 108.800 0.033 0.000 2.184 257 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.264 257 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.264 257 G C -0.199 174.700 174.900 -0.001 0.000 0.975 257 G CA 0.183 45.301 45.100 0.030 0.000 0.642 257 G HN 0.677 nan 8.290 nan 0.000 0.536 258 E N -0.146 120.057 120.200 0.004 0.000 2.384 258 E HA 0.390 4.737 4.350 -0.005 0.000 0.266 258 E C 0.532 177.131 176.600 -0.003 0.000 1.012 258 E CA -0.301 56.095 56.400 -0.006 0.000 0.901 258 E CB 0.815 30.513 29.700 -0.003 0.000 0.967 258 E HN 0.396 nan 8.360 nan 0.000 0.435 259 I N 4.912 125.473 120.570 -0.015 0.000 2.347 259 I HA -0.051 4.116 4.170 -0.005 0.000 0.294 259 I C 1.030 177.142 176.117 -0.008 0.000 1.090 259 I CA 0.134 61.426 61.300 -0.014 0.000 1.314 259 I CB 0.326 38.305 38.000 -0.035 0.000 1.423 259 I HN 0.518 nan 8.210 nan 0.000 0.503 260 L N 6.195 127.419 121.223 0.002 0.000 2.270 260 L HA 0.275 4.612 4.340 -0.005 0.000 0.210 260 L C 0.946 177.815 176.870 -0.001 0.000 1.104 260 L CA 0.297 55.138 54.840 0.001 0.000 0.804 260 L CB -0.144 41.919 42.059 0.007 0.000 0.937 260 L HN 0.703 nan 8.230 nan 0.000 0.450 261 A N 0.135 122.955 122.820 0.001 0.000 2.574 261 A HA 0.715 5.032 4.320 -0.005 0.000 0.297 261 A C -1.104 176.481 177.584 0.001 0.000 1.062 261 A CA -0.368 51.669 52.037 -0.001 0.000 0.686 261 A CB 1.890 20.895 19.000 0.008 0.000 1.285 261 A HN 0.021 nan 8.150 nan 0.000 0.403 262 M N 2.243 121.843 119.600 0.001 0.000 2.272 262 M HA 0.482 4.959 4.480 -0.005 0.000 0.240 262 M C -1.368 174.952 176.300 0.034 0.000 0.991 262 M CA 0.167 55.467 55.300 0.001 0.000 1.008 262 M CB 1.638 34.215 32.600 -0.038 0.000 2.221 262 M HN 0.907 nan 8.290 nan 0.000 0.469 263 T N 3.286 117.873 114.554 0.055 0.000 2.900 263 T HA 0.773 5.120 4.350 -0.005 0.000 0.295 263 T C -1.396 173.366 174.700 0.103 0.000 1.044 263 T CA -0.377 61.791 62.100 0.114 0.000 0.995 263 T CB 1.411 70.348 68.868 0.115 0.000 1.072 263 T HN 0.877 nan 8.240 nan 0.000 0.473 264 N N 2.103 120.912 118.700 0.182 0.000 2.455 264 N HA 0.587 5.324 4.740 -0.005 0.000 0.278 264 N C -1.611 173.993 175.510 0.157 0.000 1.291 264 N CA -0.995 52.105 53.050 0.083 0.000 0.780 264 N CB 1.756 40.167 38.487 -0.127 0.000 1.520 264 N HN 0.369 nan 8.380 nan 0.000 0.486 265 Q N 0.576 120.421 119.800 0.074 0.000 2.372 265 Q HA 0.510 4.847 4.340 -0.005 0.000 0.273 265 Q C -2.666 173.374 176.000 0.067 0.000 1.078 265 Q CA -1.765 54.090 55.803 0.087 0.000 0.806 265 Q CB 2.621 31.369 28.738 0.017 0.000 1.332 265 Q HN 0.412 nan 8.270 nan 0.000 0.435 266 P HA 0.184 nan 4.420 nan 0.000 0.274 266 P C -0.291 177.180 177.300 0.285 0.000 1.256 266 P CA -0.056 63.130 63.100 0.143 0.000 0.795 266 P CB 1.059 32.827 31.700 0.113 0.000 1.038 267 T N -0.721 113.989 114.554 0.260 0.000 2.693 267 T HA 0.711 5.058 4.350 -0.005 0.000 0.278 267 T C -1.621 173.227 174.700 0.247 0.000 0.994 267 T CA -0.474 61.790 62.100 0.273 0.000 1.033 267 T CB 0.629 69.568 68.868 0.119 0.000 1.342 267 T HN 0.465 nan 8.240 nan 0.000 0.538 268 Y N -0.027 120.227 120.300 -0.077 0.000 2.609 268 Y HA 0.701 5.249 4.550 -0.004 0.000 0.336 268 Y C -1.075 174.769 175.900 -0.094 0.000 1.129 268 Y CA -1.574 56.490 58.100 -0.059 0.000 1.040 268 Y CB 0.689 39.118 38.460 -0.051 0.000 1.310 268 Y HN 0.487 nan 8.280 nan 0.000 0.460 269 N N 3.790 122.436 118.700 -0.090 0.000 2.439 269 N HA 0.353 5.090 4.740 -0.005 0.000 0.249 269 N C -2.039 173.385 175.510 -0.143 0.000 1.003 269 N CA -2.756 50.189 53.050 -0.175 0.000 0.942 269 N CB 1.386 39.850 38.487 -0.038 0.000 1.115 269 N HN 0.579 nan 8.380 nan 0.000 0.505 270 P HA -0.004 nan 4.420 nan 0.000 0.233 270 P C 0.250 177.572 177.300 0.037 0.000 1.167 270 P CA 0.599 63.592 63.100 -0.178 0.000 0.770 270 P CB 0.537 31.941 31.700 -0.493 0.000 0.837 271 N N -0.133 118.617 118.700 0.083 0.000 2.457 271 N HA -0.043 4.694 4.740 -0.005 0.000 0.180 271 N C 0.504 176.096 175.510 0.136 0.000 1.050 271 N CA 0.632 53.797 53.050 0.192 0.000 0.906 271 N CB -0.264 38.365 38.487 0.237 0.000 0.968 271 N HN 0.155 nan 8.380 nan 0.000 0.445 272 N N 0.981 119.731 118.700 0.082 0.000 2.511 272 N HA 0.173 4.910 4.740 -0.005 0.000 0.249 272 N C 0.114 175.643 175.510 0.031 0.000 0.971 272 N CA -0.210 52.876 53.050 0.061 0.000 0.938 272 N CB 0.720 39.241 38.487 0.056 0.000 1.131 272 N HN -0.058 nan 8.380 nan 0.000 0.505 273 R N 1.475 121.983 120.500 0.014 0.000 2.319 273 R HA 0.086 4.423 4.340 -0.005 0.000 0.204 273 R C 0.495 176.779 176.300 -0.027 0.000 0.954 273 R CA 0.206 56.288 56.100 -0.030 0.000 1.066 273 R CB 0.142 30.425 30.300 -0.028 0.000 0.991 273 R HN 0.516 nan 8.270 nan 0.000 0.486 274 R N 0.088 120.586 120.500 -0.004 0.000 2.674 274 R HA 0.252 4.589 4.340 -0.005 0.000 0.266 274 R C 0.218 176.517 176.300 -0.003 0.000 1.016 274 R CA -0.502 55.595 56.100 -0.004 0.000 1.062 274 R CB 0.633 30.936 30.300 0.005 0.000 1.142 274 R HN -0.142 nan 8.270 nan 0.000 0.517 275 N N 0.308 119.005 118.700 -0.005 0.000 3.267 275 N HA -0.328 4.409 4.740 -0.005 0.000 0.194 275 N C -0.747 174.748 175.510 -0.024 0.000 0.368 275 N CA 2.413 55.459 53.050 -0.006 0.000 2.017 275 N CB -0.926 37.565 38.487 0.007 0.000 1.401 275 N HN 0.804 nan 8.380 nan 0.000 0.383 276 L N -0.813 120.392 121.223 -0.030 0.000 2.912 276 L HA -0.229 4.108 4.340 -0.005 0.000 0.582 276 L C -0.563 176.266 176.870 -0.068 0.000 1.001 276 L CA 0.914 55.709 54.840 -0.074 0.000 1.305 276 L CB -0.646 41.344 42.059 -0.116 0.000 1.620 276 L HN 0.769 nan 8.230 nan 0.000 0.785 277 Q N 5.574 125.332 119.800 -0.070 0.000 2.413 277 Q HA 0.377 4.714 4.340 -0.005 0.000 0.258 277 Q C -1.622 174.335 176.000 -0.072 0.000 1.037 277 Q CA -1.574 54.201 55.803 -0.047 0.000 0.764 277 Q CB 1.529 30.261 28.738 -0.010 0.000 1.217 277 Q HN 0.190 nan 8.270 nan 0.000 0.490 278 P HA -0.220 nan 4.420 nan 0.000 0.218 278 P C 0.472 177.750 177.300 -0.038 0.000 1.146 278 P CA 1.386 64.445 63.100 -0.069 0.000 0.813 278 P CB 0.315 31.993 31.700 -0.037 0.000 0.778 279 A N -0.091 122.720 122.820 -0.015 0.000 2.019 279 A HA -0.035 4.282 4.320 -0.005 0.000 0.219 279 A C 2.211 179.818 177.584 0.039 0.000 1.164 279 A CA 1.740 53.783 52.037 0.009 0.000 0.644 279 A CB -1.321 17.686 19.000 0.011 0.000 0.805 279 A HN 0.228 nan 8.150 nan 0.000 0.449 280 A N -1.070 121.776 122.820 0.044 0.000 2.169 280 A HA 0.237 4.554 4.320 -0.005 0.000 0.212 280 A C 1.860 179.587 177.584 0.239 0.000 1.153 280 A CA 0.904 53.027 52.037 0.143 0.000 0.756 280 A CB -0.425 18.662 19.000 0.144 0.000 0.813 280 A HN 0.507 nan 8.150 nan 0.000 0.471 281 M N -0.543 119.066 119.600 0.014 0.000 2.495 281 M HA 0.130 4.607 4.480 -0.005 0.000 0.237 281 M C 0.275 176.706 176.300 0.219 0.000 1.131 281 M CA 0.113 55.379 55.300 -0.058 0.000 1.032 281 M CB 0.187 32.551 32.600 -0.394 0.000 1.513 281 M HN 0.129 nan 8.290 nan 0.000 0.488 282 R N 2.084 122.651 120.500 0.112 0.000 2.351 282 R HA 0.071 4.408 4.340 -0.005 0.000 0.318 282 R C 0.017 176.196 176.300 -0.202 0.000 1.055 282 R CA 0.015 56.119 56.100 0.006 0.000 0.968 282 R CB -0.078 30.209 30.300 -0.020 0.000 0.974 282 R HN 0.280 nan 8.270 nan 0.000 0.439 283 N N 3.429 122.080 118.700 -0.081 0.000 2.819 283 N HA -0.034 4.703 4.740 -0.005 0.000 0.284 283 N C 0.695 176.124 175.510 -0.135 0.000 1.196 283 N CA -0.260 52.689 53.050 -0.169 0.000 1.114 283 N CB 0.402 38.946 38.487 0.094 0.000 1.437 283 N HN 0.408 nan 8.380 nan 0.000 0.518 284 R N 1.493 121.880 120.500 -0.187 0.000 2.105 284 R HA -0.177 4.160 4.340 -0.005 0.000 0.239 284 R C 2.133 178.418 176.300 -0.025 0.000 1.135 284 R CA 1.517 57.572 56.100 -0.075 0.000 0.967 284 R CB -0.267 29.991 30.300 -0.069 0.000 0.861 284 R HN 0.481 nan 8.270 nan 0.000 0.442 285 A N 0.881 123.670 122.820 -0.051 0.000 1.986 285 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 285 A C 2.035 179.597 177.584 -0.037 0.000 1.171 285 A CA 1.578 53.604 52.037 -0.018 0.000 0.640 285 A CB -0.288 18.683 19.000 -0.048 0.000 0.811 285 A HN 0.249 nan 8.150 nan 0.000 0.451 286 M N -1.516 118.030 119.600 -0.091 0.000 2.461 286 M HA 0.241 4.718 4.480 -0.005 0.000 0.255 286 M C 1.807 178.092 176.300 -0.024 0.000 1.137 286 M CA 0.540 55.780 55.300 -0.100 0.000 1.086 286 M CB 0.280 32.734 32.600 -0.243 0.000 1.356 286 M HN 0.663 nan 8.290 nan 0.000 0.487 287 I N -3.159 117.412 120.570 0.001 0.000 4.139 287 I HA 0.285 4.452 4.170 -0.005 0.000 0.320 287 I C -0.595 175.537 176.117 0.026 0.000 1.290 287 I CA -0.100 61.214 61.300 0.023 0.000 1.253 287 I CB 0.310 38.335 38.000 0.041 0.000 1.122 287 I HN -0.158 nan 8.210 nan 0.000 0.421 288 D N 3.021 123.449 120.400 0.046 0.000 2.264 288 D HA 0.374 5.011 4.640 -0.005 0.000 0.250 288 D C -0.101 176.266 176.300 0.111 0.000 1.113 288 D CA 0.070 54.119 54.000 0.082 0.000 0.871 288 D CB 2.070 42.934 40.800 0.108 0.000 1.167 288 D HN 0.217 nan 8.370 nan 0.000 0.447 289 V N 0.453 120.409 119.914 0.069 0.000 2.612 289 V HA 0.886 5.003 4.120 -0.005 0.000 0.301 289 V C -0.503 175.650 176.094 0.099 0.000 1.046 289 V CA -0.716 61.576 62.300 -0.014 0.000 0.946 289 V CB 0.988 32.772 31.823 -0.065 0.000 1.003 289 V HN 0.453 nan 8.190 nan 0.000 0.459 290 F N -0.324 119.623 119.950 -0.005 0.000 2.668 290 F HA 0.711 5.235 4.527 -0.006 0.000 0.309 290 F C -0.633 175.170 175.800 0.006 0.000 1.117 290 F CA -1.163 56.838 58.000 0.001 0.000 0.951 290 F CB 1.346 40.353 39.000 0.013 0.000 1.323 290 F HN 0.566 nan 8.300 nan 0.000 0.451 291 E N 3.011 123.347 120.200 0.228 0.000 2.259 291 E HA 0.201 4.548 4.350 -0.005 0.000 0.281 291 E C -1.974 174.817 176.600 0.318 0.000 1.037 291 E CA -1.691 54.792 56.400 0.139 0.000 0.854 291 E CB 1.373 31.119 29.700 0.076 0.000 1.051 291 E HN 0.430 nan 8.360 nan 0.000 0.409 292 P HA -0.019 nan 4.420 nan 0.000 0.240 292 P C 0.954 178.416 177.300 0.270 0.000 1.190 292 P CA 0.674 63.966 63.100 0.320 0.000 0.781 292 P CB 0.467 32.278 31.700 0.185 0.000 0.931 293 G N 1.468 110.416 108.800 0.247 0.000 2.652 293 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.318 293 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.318 293 G C 1.270 176.311 174.900 0.236 0.000 1.295 293 G CA 0.932 46.197 45.100 0.274 0.000 0.999 293 G HN 0.228 nan 8.290 nan 0.000 0.548 294 S N 0.022 115.839 115.700 0.194 0.000 2.469 294 S HA -0.029 4.438 4.470 -0.005 0.000 0.238 294 S C 2.260 176.924 174.600 0.106 0.000 0.998 294 S CA 1.956 60.234 58.200 0.131 0.000 0.957 294 S CB -0.319 62.923 63.200 0.069 0.000 0.764 294 S HN 0.762 nan 8.310 nan 0.000 0.514 295 T N 1.772 116.408 114.554 0.136 0.000 3.072 295 T HA -0.019 4.328 4.350 -0.005 0.000 0.266 295 T C 1.758 176.631 174.700 0.289 0.000 1.127 295 T CA 1.047 63.243 62.100 0.159 0.000 1.107 295 T CB -0.213 68.737 68.868 0.137 0.000 0.910 295 T HN 0.511 nan 8.240 nan 0.000 0.513 296 V N -1.333 118.736 119.914 0.260 0.000 3.647 296 V HA 0.282 4.399 4.120 -0.005 0.000 0.279 296 V C 1.811 178.011 176.094 0.176 0.000 1.314 296 V CA 0.133 62.644 62.300 0.351 0.000 1.125 296 V CB -0.447 31.550 31.823 0.291 0.000 0.907 296 V HN 0.245 nan 8.190 nan 0.000 0.434 297 K N 1.232 121.671 120.400 0.066 0.000 2.152 297 K HA -0.063 4.254 4.320 -0.005 0.000 0.206 297 K C -0.428 176.087 176.600 -0.143 0.000 1.048 297 K CA 1.868 58.142 56.287 -0.021 0.000 0.933 297 K CB -1.162 31.321 32.500 -0.028 0.000 0.721 297 K HN 0.491 nan 8.250 nan 0.000 0.447 298 P HA -0.098 nan 4.420 nan 0.000 0.223 298 P C 0.715 177.667 177.300 -0.579 0.000 1.151 298 P CA 1.015 63.826 63.100 -0.483 0.000 0.787 298 P CB 0.048 31.326 31.700 -0.702 0.000 0.788 299 F N -0.595 119.271 119.950 -0.141 0.000 2.234 299 F HA -0.052 4.472 4.527 -0.005 0.000 0.296 299 F C 2.389 178.116 175.800 -0.122 0.000 1.089 299 F CA 1.061 58.977 58.000 -0.140 0.000 1.343 299 F CB -1.507 37.410 39.000 -0.139 0.000 1.040 299 F HN -0.162 nan 8.300 nan 0.000 0.498 300 S N 0.165 115.878 115.700 0.022 0.000 2.370 300 S HA -0.257 4.210 4.470 -0.005 0.000 0.226 300 S C 2.016 176.545 174.600 -0.119 0.000 1.033 300 S CA 1.585 59.750 58.200 -0.059 0.000 1.011 300 S CB -0.447 62.707 63.200 -0.076 0.000 0.852 300 S HN 0.283 nan 8.310 nan 0.000 0.457 301 M N 1.868 121.381 119.600 -0.146 0.000 2.175 301 M HA 0.014 4.491 4.480 -0.005 0.000 0.264 301 M C 2.052 178.283 176.300 -0.116 0.000 1.063 301 M CA 1.195 56.397 55.300 -0.163 0.000 1.119 301 M CB -0.759 31.741 32.600 -0.166 0.000 1.377 301 M HN 0.124 nan 8.290 nan 0.000 0.415 302 S N 0.459 116.096 115.700 -0.105 0.000 2.359 302 S HA -0.152 4.315 4.470 -0.005 0.000 0.224 302 S C 2.061 176.643 174.600 -0.029 0.000 1.035 302 S CA 1.397 59.562 58.200 -0.059 0.000 1.018 302 S CB -0.855 62.322 63.200 -0.037 0.000 0.876 302 S HN 0.678 nan 8.310 nan 0.000 0.448 303 A N 1.686 124.488 122.820 -0.029 0.000 1.883 303 A HA -0.006 4.311 4.320 -0.005 0.000 0.217 303 A C 2.385 179.962 177.584 -0.012 0.000 1.186 303 A CA 1.942 53.966 52.037 -0.022 0.000 0.624 303 A CB -1.232 17.744 19.000 -0.040 0.000 0.822 303 A HN 0.539 nan 8.150 nan 0.000 0.444 304 A N -0.301 122.483 122.820 -0.060 0.000 1.883 304 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 304 A C 2.161 179.813 177.584 0.114 0.000 1.186 304 A CA 1.628 53.639 52.037 -0.042 0.000 0.624 304 A CB -0.662 18.145 19.000 -0.322 0.000 0.822 304 A HN 0.492 nan 8.150 nan 0.000 0.444 305 L N -1.013 120.244 121.223 0.056 0.000 2.201 305 L HA -0.103 4.234 4.340 -0.005 0.000 0.212 305 L C 2.840 179.750 176.870 0.067 0.000 1.105 305 L CA 0.804 55.693 54.840 0.082 0.000 0.775 305 L CB -0.386 41.693 42.059 0.034 0.000 0.913 305 L HN 0.431 nan 8.230 nan 0.000 0.440 306 A N -0.269 122.578 122.820 0.046 0.000 2.119 306 A HA -0.093 4.224 4.320 -0.005 0.000 0.216 306 A C 2.428 180.042 177.584 0.049 0.000 1.152 306 A CA 1.189 53.247 52.037 0.035 0.000 0.708 306 A CB -0.347 18.664 19.000 0.019 0.000 0.805 306 A HN 0.472 nan 8.150 nan 0.000 0.460 307 S N -1.918 113.831 115.700 0.081 0.000 2.489 307 S HA 0.321 4.788 4.470 -0.005 0.000 0.228 307 S C 1.584 176.226 174.600 0.070 0.000 0.995 307 S CA 1.221 59.474 58.200 0.087 0.000 0.934 307 S CB -0.265 63.021 63.200 0.144 0.000 0.771 307 S HN 1.788 nan 8.310 nan 0.000 0.522 308 G N 1.588 110.429 108.800 0.069 0.000 2.195 308 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.246 308 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.246 308 G C 0.926 175.826 174.900 -0.000 0.000 0.984 308 G CA 0.248 45.367 45.100 0.031 0.000 0.633 308 G HN 0.540 nan 8.290 nan 0.000 0.525 309 R N -1.498 119.013 120.500 0.018 0.000 2.334 309 R HA 0.334 4.671 4.340 -0.005 0.000 0.212 309 R C -0.078 175.951 176.300 -0.452 0.000 0.897 309 R CA 0.162 56.154 56.100 -0.180 0.000 1.056 309 R CB 0.418 30.628 30.300 -0.149 0.000 1.046 309 R HN 0.392 nan 8.270 nan 0.000 0.513 310 W N 1.652 122.946 121.300 -0.009 0.000 3.022 310 W HA 0.329 4.987 4.660 -0.004 0.000 0.335 310 W C -0.552 175.958 176.519 -0.014 0.000 1.133 310 W CA -0.838 56.500 57.345 -0.012 0.000 1.219 310 W CB 1.339 30.789 29.460 -0.017 0.000 1.409 310 W HN -0.223 nan 8.180 nan 0.000 0.507 311 K N 1.202 121.734 120.400 0.220 0.000 2.400 311 K HA 0.645 4.962 4.320 -0.005 0.000 0.246 311 K C -2.519 174.166 176.600 0.142 0.000 0.995 311 K CA -1.800 54.568 56.287 0.135 0.000 0.840 311 K CB 2.426 34.964 32.500 0.063 0.000 1.293 311 K HN -0.054 nan 8.250 nan 0.000 0.445 312 P HA -0.178 nan 4.420 nan 0.000 0.219 312 P C 0.905 178.244 177.300 0.064 0.000 1.146 312 P CA 1.309 64.446 63.100 0.062 0.000 0.808 312 P CB 0.121 31.840 31.700 0.031 0.000 0.779 313 S N -2.791 112.946 115.700 0.061 0.000 2.593 313 S HA 0.034 4.501 4.470 -0.005 0.000 0.217 313 S C 0.716 175.357 174.600 0.068 0.000 0.966 313 S CA -0.196 58.034 58.200 0.049 0.000 0.914 313 S CB -0.817 62.401 63.200 0.029 0.000 0.776 313 S HN -0.008 nan 8.310 nan 0.000 0.523 314 D N 1.852 122.322 120.400 0.116 0.000 2.400 314 D HA 0.245 4.882 4.640 -0.005 0.000 0.238 314 D C -0.091 176.313 176.300 0.172 0.000 1.157 314 D CA 0.190 54.282 54.000 0.154 0.000 0.889 314 D CB 0.499 41.477 40.800 0.297 0.000 1.199 314 D HN 0.145 nan 8.370 nan 0.000 0.436 315 I N 1.513 122.178 120.570 0.159 0.000 2.530 315 I HA 0.294 4.461 4.170 -0.005 0.000 0.297 315 I C -0.030 176.196 176.117 0.181 0.000 1.011 315 I CA -0.732 60.644 61.300 0.128 0.000 1.107 315 I CB 1.661 39.704 38.000 0.071 0.000 1.285 315 I HN -0.008 nan 8.210 nan 0.000 0.436 316 V N 4.332 124.328 119.914 0.136 0.000 2.735 316 V HA 0.344 4.461 4.120 -0.005 0.000 0.310 316 V C -0.511 175.632 176.094 0.082 0.000 1.061 316 V CA -0.772 61.607 62.300 0.132 0.000 0.913 316 V CB 2.475 34.346 31.823 0.080 0.000 1.005 316 V HN 0.639 nan 8.190 nan 0.000 0.428 317 D N 2.834 123.287 120.400 0.088 0.000 2.359 317 D HA 0.263 4.900 4.640 -0.005 0.000 0.230 317 D C 0.591 176.945 176.300 0.089 0.000 1.118 317 D CA -0.198 53.851 54.000 0.082 0.000 0.844 317 D CB 1.925 42.773 40.800 0.080 0.000 1.059 317 D HN 0.419 nan 8.370 nan 0.000 0.493 318 V N 3.157 123.119 119.914 0.080 0.000 3.621 318 V HA 0.261 4.378 4.120 -0.005 0.000 0.285 318 V C 0.652 176.796 176.094 0.083 0.000 1.346 318 V CA -0.509 61.825 62.300 0.056 0.000 1.104 318 V CB -1.441 30.385 31.823 0.005 0.000 0.913 318 V HN 0.440 nan 8.190 nan 0.000 0.432 319 Y N 3.890 124.187 120.300 -0.005 0.000 2.497 319 Y HA 0.439 4.986 4.550 -0.004 0.000 0.334 319 Y C -1.540 174.358 175.900 -0.003 0.000 1.199 319 Y CA -1.497 56.599 58.100 -0.007 0.000 1.425 319 Y CB 1.222 39.681 38.460 -0.002 0.000 1.291 319 Y HN 0.168 nan 8.280 nan 0.000 0.562 320 P HA 0.236 nan 4.420 nan 0.000 0.248 320 P C 0.277 177.369 177.300 -0.347 0.000 1.708 320 P CA 0.697 63.262 63.100 -0.892 0.000 1.062 320 P CB 0.177 31.269 31.700 -1.013 0.000 1.562 321 G N 0.009 108.699 108.800 -0.183 0.000 2.157 321 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.248 321 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.248 321 G C 0.154 174.977 174.900 -0.128 0.000 0.979 321 G CA 0.318 45.343 45.100 -0.125 0.000 0.650 321 G HN 0.691 nan 8.290 nan 0.000 0.529 322 T N -2.545 111.930 114.554 -0.131 0.000 2.896 322 T HA 0.778 5.125 4.350 -0.005 0.000 0.297 322 T C -1.163 173.489 174.700 -0.080 0.000 1.108 322 T CA -0.724 61.306 62.100 -0.117 0.000 1.004 322 T CB 2.808 71.603 68.868 -0.121 0.000 1.159 322 T HN 1.337 nan 8.240 nan 0.000 0.499 323 L N 1.188 122.374 121.223 -0.063 0.000 2.516 323 L HA 0.470 4.807 4.340 -0.005 0.000 0.267 323 L C -1.108 175.760 176.870 -0.004 0.000 0.957 323 L CA -0.457 54.383 54.840 0.000 0.000 0.860 323 L CB 2.237 44.338 42.059 0.070 0.000 1.265 323 L HN 0.715 nan 8.230 nan 0.000 0.403 324 Q N 4.978 124.780 119.800 0.003 0.000 2.279 324 Q HA 0.455 4.792 4.340 -0.005 0.000 0.256 324 Q C -0.946 175.082 176.000 0.047 0.000 0.937 324 Q CA -0.192 55.612 55.803 0.001 0.000 0.933 324 Q CB 1.960 30.694 28.738 -0.007 0.000 1.189 324 Q HN 0.463 nan 8.270 nan 0.000 0.417 325 I N 3.011 123.630 120.570 0.082 0.000 2.464 325 I HA 0.211 4.378 4.170 -0.005 0.000 0.277 325 I C 1.194 177.377 176.117 0.109 0.000 1.040 325 I CA -0.006 61.360 61.300 0.110 0.000 1.153 325 I CB 0.173 38.300 38.000 0.212 0.000 1.274 325 I HN 0.805 nan 8.210 nan 0.000 0.469 326 G N 6.486 115.320 108.800 0.056 0.000 2.665 326 G HA2 -0.425 3.532 3.960 -0.005 0.000 0.326 326 G HA3 -0.425 3.532 3.960 -0.005 0.000 0.326 326 G C 1.115 176.055 174.900 0.067 0.000 1.231 326 G CA 1.064 46.195 45.100 0.052 0.000 0.992 326 G HN 0.579 nan 8.290 nan 0.000 0.549 327 R N -0.212 120.342 120.500 0.091 0.000 2.297 327 R HA 0.295 4.632 4.340 -0.005 0.000 0.197 327 R C 0.606 176.994 176.300 0.146 0.000 0.943 327 R CA 0.625 56.782 56.100 0.094 0.000 1.038 327 R CB -0.350 30.001 30.300 0.085 0.000 0.957 327 R HN 0.560 nan 8.270 nan 0.000 0.484 328 Y N -0.465 119.851 120.300 0.026 0.000 2.387 328 Y HA 0.441 4.988 4.550 -0.004 0.000 0.336 328 Y C -0.748 175.170 175.900 0.030 0.000 1.067 328 Y CA -1.012 57.106 58.100 0.029 0.000 1.114 328 Y CB 1.532 40.014 38.460 0.037 0.000 1.208 328 Y HN -0.054 nan 8.280 nan 0.000 0.458 329 T N 6.973 121.136 114.554 -0.652 0.000 2.812 329 T HA 0.554 4.901 4.350 -0.005 0.000 0.282 329 T C -0.658 173.594 174.700 -0.747 0.000 0.990 329 T CA -0.648 61.148 62.100 -0.507 0.000 0.960 329 T CB -0.030 68.690 68.868 -0.246 0.000 0.948 329 T HN 0.581 nan 8.240 nan 0.000 0.438 330 I N 4.507 124.827 120.570 -0.417 0.000 2.529 330 I HA 0.439 4.606 4.170 -0.005 0.000 0.284 330 I C 0.711 176.688 176.117 -0.233 0.000 1.082 330 I CA -0.474 60.664 61.300 -0.269 0.000 1.406 330 I CB 0.819 38.789 38.000 -0.050 0.000 1.405 330 I HN 0.507 nan 8.210 nan 0.000 0.548 331 R N 4.406 124.763 120.500 -0.238 0.000 2.532 331 R HA 0.326 4.663 4.340 -0.005 0.000 0.297 331 R C -1.480 174.713 176.300 -0.179 0.000 0.984 331 R CA -0.740 55.255 56.100 -0.176 0.000 0.884 331 R CB 1.425 31.647 30.300 -0.131 0.000 1.182 331 R HN 0.512 nan 8.270 nan 0.000 0.442 332 D N 2.659 122.968 120.400 -0.152 0.000 2.304 332 D HA -0.005 4.632 4.640 -0.005 0.000 0.247 332 D C 1.170 177.408 176.300 -0.103 0.000 1.089 332 D CA -0.228 53.685 54.000 -0.145 0.000 0.910 332 D CB 2.159 42.882 40.800 -0.127 0.000 1.199 332 D HN 0.270 nan 8.370 nan 0.000 0.426 333 V N 1.758 121.608 119.914 -0.107 0.000 2.332 333 V HA -0.139 3.978 4.120 -0.005 0.000 0.248 333 V C 0.761 176.788 176.094 -0.112 0.000 1.055 333 V CA 1.782 64.024 62.300 -0.098 0.000 1.038 333 V CB 0.199 31.923 31.823 -0.165 0.000 0.651 333 V HN 0.444 nan 8.190 nan 0.000 0.450 334 S N -0.822 114.806 115.700 -0.121 0.000 2.482 334 S HA 0.620 5.087 4.470 -0.005 0.000 0.303 334 S C -0.013 174.541 174.600 -0.076 0.000 1.091 334 S CA -0.816 57.326 58.200 -0.097 0.000 1.057 334 S CB 1.174 64.308 63.200 -0.109 0.000 1.031 334 S HN 0.513 nan 8.310 nan 0.000 0.485 335 R N 3.108 123.573 120.500 -0.059 0.000 2.776 335 R HA 0.351 4.688 4.340 -0.005 0.000 0.391 335 R C -0.265 176.014 176.300 -0.035 0.000 1.116 335 R CA -0.189 55.875 56.100 -0.060 0.000 1.056 335 R CB 0.168 30.423 30.300 -0.075 0.000 1.369 335 R HN 0.459 nan 8.270 nan 0.000 0.590 336 N N 0.156 118.846 118.700 -0.017 0.000 2.351 336 N HA 0.140 4.877 4.740 -0.005 0.000 0.254 336 N C -0.742 174.786 175.510 0.030 0.000 1.241 336 N CA 0.047 53.103 53.050 0.010 0.000 0.883 336 N CB 1.459 39.944 38.487 -0.004 0.000 1.202 336 N HN 0.012 nan 8.380 nan 0.000 0.512 337 S N -0.174 115.550 115.700 0.041 0.000 2.566 337 S HA 0.512 4.979 4.470 -0.005 0.000 0.298 337 S C 0.756 175.426 174.600 0.116 0.000 1.083 337 S CA -0.654 57.577 58.200 0.052 0.000 0.978 337 S CB 3.403 66.612 63.200 0.015 0.000 1.073 337 S HN 0.301 nan 8.310 nan 0.000 0.491 338 R N 0.730 121.285 120.500 0.091 0.000 2.096 338 R HA 0.309 4.646 4.340 -0.005 0.000 0.130 338 R C -0.567 175.768 176.300 0.059 0.000 1.990 338 R CA -0.180 55.981 56.100 0.103 0.000 1.660 338 R CB -0.150 30.163 30.300 0.022 0.000 1.387 338 R HN 0.640 nan 8.270 nan 0.000 0.482 339 Q N 1.394 121.211 119.800 0.030 0.000 2.304 339 Q HA 0.352 4.689 4.340 -0.005 0.000 0.260 339 Q C -1.032 174.981 176.000 0.023 0.000 0.965 339 Q CA 0.123 55.944 55.803 0.029 0.000 0.898 339 Q CB 1.503 30.252 28.738 0.019 0.000 1.196 339 Q HN 0.313 nan 8.270 nan 0.000 0.402 340 L N 2.402 123.640 121.223 0.025 0.000 2.401 340 L HA 0.359 4.696 4.340 -0.005 0.000 0.266 340 L C -0.269 176.615 176.870 0.024 0.000 0.991 340 L CA -1.163 53.685 54.840 0.013 0.000 0.818 340 L CB 1.820 43.876 42.059 -0.005 0.000 1.321 340 L HN 0.701 nan 8.230 nan 0.000 0.413 341 D N 1.751 122.163 120.400 0.020 0.000 2.414 341 D HA 0.144 4.781 4.640 -0.005 0.000 0.251 341 D C 0.985 177.292 176.300 0.011 0.000 1.252 341 D CA -0.427 53.592 54.000 0.032 0.000 0.999 341 D CB 0.885 41.704 40.800 0.031 0.000 1.093 341 D HN 0.364 nan 8.370 nan 0.000 0.515 342 L N -0.870 120.365 121.223 0.019 0.000 2.093 342 L HA -0.126 4.211 4.340 -0.005 0.000 0.208 342 L C 2.272 179.117 176.870 -0.042 0.000 1.085 342 L CA 1.381 56.205 54.840 -0.027 0.000 0.755 342 L CB -0.803 41.246 42.059 -0.016 0.000 0.904 342 L HN 0.493 nan 8.230 nan 0.000 0.435 343 T N -0.075 114.465 114.554 -0.023 0.000 2.788 343 T HA -0.110 4.237 4.350 -0.005 0.000 0.268 343 T C 1.885 176.565 174.700 -0.032 0.000 1.044 343 T CA 1.291 63.373 62.100 -0.029 0.000 1.139 343 T CB -0.459 68.400 68.868 -0.016 0.000 0.867 343 T HN 0.548 nan 8.240 nan 0.000 0.454 344 G N 1.321 110.107 108.800 -0.024 0.000 2.422 344 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.218 344 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.218 344 G C 1.508 176.383 174.900 -0.042 0.000 1.146 344 G CA 0.444 45.528 45.100 -0.027 0.000 0.769 344 G HN 0.494 nan 8.290 nan 0.000 0.547 345 I N 0.266 120.805 120.570 -0.053 0.000 2.286 345 I HA -0.141 4.026 4.170 -0.005 0.000 0.248 345 I C 2.648 178.718 176.117 -0.077 0.000 1.115 345 I CA 0.710 61.966 61.300 -0.073 0.000 1.392 345 I CB -0.115 37.826 38.000 -0.099 0.000 1.065 345 I HN 0.151 nan 8.210 nan 0.000 0.418 346 L N 0.013 121.192 121.223 -0.074 0.000 2.072 346 L HA -0.159 4.178 4.340 -0.005 0.000 0.205 346 L C 2.498 179.330 176.870 -0.063 0.000 1.079 346 L CA 1.267 56.063 54.840 -0.074 0.000 0.752 346 L CB -0.395 41.617 42.059 -0.078 0.000 0.906 346 L HN 0.189 nan 8.230 nan 0.000 0.436 347 I N -0.138 120.402 120.570 -0.051 0.000 2.179 347 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 347 I C 2.388 178.473 176.117 -0.054 0.000 1.088 347 I CA 1.253 62.529 61.300 -0.040 0.000 1.357 347 I CB -0.241 37.744 38.000 -0.025 0.000 1.051 347 I HN 0.190 nan 8.210 nan 0.000 0.409 348 K N 0.245 120.608 120.400 -0.061 0.000 2.366 348 K HA 0.043 4.360 4.320 -0.005 0.000 0.198 348 K C 0.956 177.498 176.600 -0.098 0.000 1.044 348 K CA 0.362 56.602 56.287 -0.077 0.000 0.973 348 K CB -0.105 32.355 32.500 -0.066 0.000 0.767 348 K HN 0.192 nan 8.250 nan 0.000 0.475 349 S N 1.248 116.896 115.700 -0.088 0.000 3.711 349 S HA -0.154 4.313 4.470 -0.005 0.000 0.374 349 S C -0.143 174.393 174.600 -0.107 0.000 0.969 349 S CA 0.559 58.706 58.200 -0.090 0.000 1.198 349 S CB -1.309 61.836 63.200 -0.092 0.000 0.903 349 S HN 0.420 nan 8.310 nan 0.000 0.493 350 S N 1.150 116.785 115.700 -0.108 0.000 2.416 350 S HA 0.399 4.866 4.470 -0.005 0.000 0.287 350 S C 1.296 175.797 174.600 -0.166 0.000 1.139 350 S CA -0.615 57.508 58.200 -0.129 0.000 1.058 350 S CB 0.413 63.551 63.200 -0.103 0.000 0.967 350 S HN 0.565 nan 8.310 nan 0.000 0.495 351 N N 4.145 122.690 118.700 -0.258 0.000 2.166 351 N HA -0.097 4.640 4.740 -0.005 0.000 0.186 351 N C 1.746 177.088 175.510 -0.281 0.000 1.019 351 N CA 1.016 53.806 53.050 -0.434 0.000 0.856 351 N CB -0.490 37.449 38.487 -0.914 0.000 0.993 351 N HN 0.488 nan 8.380 nan 0.000 0.426 352 V N 0.775 120.563 119.914 -0.211 0.000 2.343 352 V HA -0.158 3.959 4.120 -0.005 0.000 0.247 352 V C 2.426 178.448 176.094 -0.119 0.000 1.051 352 V CA 2.060 64.285 62.300 -0.126 0.000 1.036 352 V CB -1.241 30.530 31.823 -0.086 0.000 0.654 352 V HN 0.340 nan 8.190 nan 0.000 0.451 353 G N -0.325 108.405 108.800 -0.118 0.000 2.421 353 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.216 353 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.216 353 G C 1.585 176.371 174.900 -0.189 0.000 1.171 353 G CA 1.108 46.134 45.100 -0.123 0.000 0.775 353 G HN 0.458 nan 8.290 nan 0.000 0.543 354 I N 0.994 121.459 120.570 -0.174 0.000 2.394 354 I HA -0.046 4.121 4.170 -0.005 0.000 0.251 354 I C 2.817 178.784 176.117 -0.250 0.000 1.136 354 I CA 1.143 62.325 61.300 -0.196 0.000 1.425 354 I CB -0.060 37.878 38.000 -0.103 0.000 1.079 354 I HN 0.082 nan 8.210 nan 0.000 0.425 355 S N 0.357 115.912 115.700 -0.241 0.000 2.368 355 S HA -0.191 4.276 4.470 -0.005 0.000 0.225 355 S C 1.959 175.980 174.600 -0.965 0.000 1.030 355 S CA 1.308 59.201 58.200 -0.512 0.000 0.999 355 S CB -0.261 62.737 63.200 -0.337 0.000 0.844 355 S HN 0.444 nan 8.310 nan 0.000 0.459 356 K N 0.731 120.814 120.400 -0.529 0.000 2.097 356 K HA 0.068 4.385 4.320 -0.005 0.000 0.205 356 K C 1.945 178.428 176.600 -0.195 0.000 1.050 356 K CA 0.957 57.069 56.287 -0.291 0.000 0.938 356 K CB -0.290 32.200 32.500 -0.016 0.000 0.718 356 K HN 0.327 nan 8.250 nan 0.000 0.442 357 I N 1.134 121.498 120.570 -0.344 0.000 2.226 357 I HA -0.291 3.876 4.170 -0.005 0.000 0.245 357 I C 2.516 178.466 176.117 -0.278 0.000 1.100 357 I CA 1.106 62.109 61.300 -0.494 0.000 1.374 357 I CB -0.403 37.092 38.000 -0.843 0.000 1.057 357 I HN 0.141 nan 8.210 nan 0.000 0.413 358 A N 0.937 123.564 122.820 -0.322 0.000 1.908 358 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 358 A C 2.218 179.786 177.584 -0.026 0.000 1.181 358 A CA 1.599 53.506 52.037 -0.217 0.000 0.627 358 A CB -1.190 17.646 19.000 -0.274 0.000 0.818 358 A HN 0.422 nan 8.150 nan 0.000 0.445 359 F N -0.362 119.599 119.950 0.018 0.000 2.171 359 F HA -0.200 4.323 4.527 -0.006 0.000 0.300 359 F C 2.233 178.078 175.800 0.076 0.000 1.090 359 F CA 1.114 59.141 58.000 0.046 0.000 1.293 359 F CB -0.289 38.749 39.000 0.064 0.000 1.013 359 F HN 0.357 nan 8.300 nan 0.000 0.486 360 D N 1.147 121.728 120.400 0.303 0.000 2.117 360 D HA -0.167 4.470 4.640 -0.005 0.000 0.198 360 D C 1.976 178.424 176.300 0.246 0.000 0.982 360 D CA 1.413 55.597 54.000 0.308 0.000 0.828 360 D CB -0.140 40.960 40.800 0.500 0.000 0.967 360 D HN 0.423 nan 8.370 nan 0.000 0.464 361 I N -3.426 117.265 120.570 0.202 0.000 3.427 361 I HA 0.358 4.525 4.170 -0.005 0.000 0.288 361 I C 0.872 177.025 176.117 0.061 0.000 1.249 361 I CA 0.334 61.719 61.300 0.143 0.000 1.421 361 I CB -0.188 37.883 38.000 0.118 0.000 1.086 361 I HN 0.105 nan 8.210 nan 0.000 0.448 362 G N 1.100 109.926 108.800 0.042 0.000 2.721 362 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.686 362 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.686 362 G C 0.422 175.233 174.900 -0.149 0.000 1.236 362 G CA -0.288 44.804 45.100 -0.015 0.000 0.786 362 G HN 0.574 nan 8.290 nan 0.000 0.616 363 A N 0.638 123.272 122.820 -0.310 0.000 1.969 363 A HA 0.096 4.413 4.320 -0.005 0.000 0.218 363 A C 2.025 179.178 177.584 -0.718 0.000 1.169 363 A CA 2.165 53.786 52.037 -0.692 0.000 0.635 363 A CB -0.363 17.856 19.000 -1.301 0.000 0.810 363 A HN 0.890 nan 8.150 nan 0.000 0.445 364 E N 0.507 120.408 120.200 -0.499 0.000 2.097 364 E HA -0.215 4.132 4.350 -0.005 0.000 0.196 364 E C 2.358 178.920 176.600 -0.063 0.000 1.000 364 E CA 1.718 58.002 56.400 -0.192 0.000 0.804 364 E CB -0.272 29.417 29.700 -0.018 0.000 0.740 364 E HN 0.820 nan 8.360 nan 0.000 0.454 365 S N 0.800 116.454 115.700 -0.077 0.000 2.382 365 S HA -0.147 4.320 4.470 -0.005 0.000 0.228 365 S C 2.064 176.636 174.600 -0.047 0.000 1.027 365 S CA 0.837 59.017 58.200 -0.032 0.000 0.991 365 S CB -0.445 62.742 63.200 -0.022 0.000 0.823 365 S HN 0.179 nan 8.310 nan 0.000 0.469 366 I N 0.083 120.591 120.570 -0.104 0.000 2.233 366 I HA -0.075 4.092 4.170 -0.005 0.000 0.243 366 I C 2.534 178.606 176.117 -0.076 0.000 1.093 366 I CA 1.565 62.805 61.300 -0.101 0.000 1.380 366 I CB -0.539 37.369 38.000 -0.154 0.000 1.067 366 I HN 0.276 nan 8.210 nan 0.000 0.413 367 Y N 1.710 121.878 120.300 -0.221 0.000 2.151 367 Y HA -0.322 4.225 4.550 -0.006 0.000 0.284 367 Y C 2.756 178.629 175.900 -0.045 0.000 1.166 367 Y CA 2.004 60.043 58.100 -0.102 0.000 1.163 367 Y CB -0.259 38.184 38.460 -0.029 0.000 0.974 367 Y HN 0.045 nan 8.280 nan 0.000 0.511 368 S N -0.601 115.139 115.700 0.067 0.000 2.368 368 S HA -0.199 4.268 4.470 -0.005 0.000 0.225 368 S C 2.070 176.595 174.600 -0.125 0.000 1.030 368 S CA 1.473 59.665 58.200 -0.014 0.000 0.999 368 S CB -0.687 62.552 63.200 0.064 0.000 0.844 368 S HN 0.351 nan 8.310 nan 0.000 0.459 369 V N 2.065 121.919 119.914 -0.099 0.000 2.307 369 V HA -0.181 3.936 4.120 -0.005 0.000 0.245 369 V C 2.242 178.211 176.094 -0.209 0.000 1.045 369 V CA 1.695 63.933 62.300 -0.102 0.000 1.024 369 V CB -0.631 31.179 31.823 -0.023 0.000 0.651 369 V HN 0.474 nan 8.190 nan 0.000 0.449 370 M N -0.570 118.879 119.600 -0.252 0.000 2.108 370 M HA -0.240 4.237 4.480 -0.005 0.000 0.261 370 M C 2.387 178.449 176.300 -0.395 0.000 1.066 370 M CA 1.900 56.981 55.300 -0.364 0.000 1.107 370 M CB -0.524 31.905 32.600 -0.284 0.000 1.356 370 M HN 0.393 nan 8.290 nan 0.000 0.406 371 Q N 0.730 120.259 119.800 -0.453 0.000 2.079 371 Q HA -0.214 4.123 4.340 -0.005 0.000 0.200 371 Q C 1.822 177.668 176.000 -0.257 0.000 0.974 371 Q CA 1.577 57.134 55.803 -0.409 0.000 0.840 371 Q CB -0.101 28.316 28.738 -0.535 0.000 0.898 371 Q HN 0.611 nan 8.270 nan 0.000 0.430 372 Q N -0.003 119.664 119.800 -0.222 0.000 2.167 372 Q HA -0.108 4.229 4.340 -0.005 0.000 0.202 372 Q C 2.035 177.917 176.000 -0.197 0.000 0.970 372 Q CA 1.661 57.367 55.803 -0.163 0.000 0.855 372 Q CB 0.013 28.679 28.738 -0.119 0.000 0.911 372 Q HN 0.451 nan 8.270 nan 0.000 0.438 373 V N -3.876 115.871 119.914 -0.279 0.000 3.623 373 V HA 0.354 4.471 4.120 -0.005 0.000 0.271 373 V C 1.077 176.963 176.094 -0.346 0.000 1.248 373 V CA 0.865 62.952 62.300 -0.355 0.000 1.156 373 V CB -0.101 31.429 31.823 -0.490 0.000 0.870 373 V HN 0.401 nan 8.190 nan 0.000 0.453 374 G N 0.225 108.873 108.800 -0.255 0.000 2.163 374 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.213 374 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.213 374 G C -0.123 174.690 174.900 -0.144 0.000 0.991 374 G CA 0.007 45.022 45.100 -0.142 0.000 0.653 374 G HN 0.525 nan 8.290 nan 0.000 0.518 375 L N 0.607 121.692 121.223 -0.229 0.000 2.410 375 L HA 0.440 4.777 4.340 -0.005 0.000 0.273 375 L C 1.783 178.558 176.870 -0.158 0.000 1.144 375 L CA 1.037 55.755 54.840 -0.203 0.000 0.863 375 L CB 0.712 42.617 42.059 -0.255 0.000 1.140 375 L HN 1.020 nan 8.230 nan 0.000 0.463 376 G N 1.932 110.658 108.800 -0.123 0.000 2.168 376 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.257 376 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.257 376 G C 0.124 174.983 174.900 -0.069 0.000 0.997 376 G CA -0.175 44.870 45.100 -0.091 0.000 0.708 376 G HN 0.550 nan 8.290 nan 0.000 0.520 377 Q N 0.175 119.933 119.800 -0.069 0.000 2.348 377 Q HA 0.410 4.747 4.340 -0.005 0.000 0.271 377 Q C -0.457 175.524 176.000 -0.032 0.000 1.067 377 Q CA -0.946 54.828 55.803 -0.048 0.000 0.839 377 Q CB 1.475 30.179 28.738 -0.056 0.000 1.354 377 Q HN 0.305 nan 8.270 nan 0.000 0.447 378 D N 1.232 121.618 120.400 -0.024 0.000 2.493 378 D HA -0.047 4.590 4.640 -0.005 0.000 0.240 378 D C 0.891 177.182 176.300 -0.016 0.000 1.142 378 D CA 0.488 54.476 54.000 -0.019 0.000 0.872 378 D CB 1.058 41.848 40.800 -0.016 0.000 1.173 378 D HN 0.634 nan 8.370 nan 0.000 0.467 379 T N 0.838 115.377 114.554 -0.024 0.000 3.023 379 T HA 0.119 4.466 4.350 -0.005 0.000 0.266 379 T C 1.544 176.217 174.700 -0.044 0.000 1.093 379 T CA 0.681 62.755 62.100 -0.042 0.000 1.129 379 T CB -0.063 68.761 68.868 -0.073 0.000 0.899 379 T HN 0.650 nan 8.240 nan 0.000 0.491 380 G N 1.198 109.981 108.800 -0.028 0.000 2.148 380 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.254 380 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.254 380 G C -0.016 174.869 174.900 -0.026 0.000 0.981 380 G CA 0.329 45.414 45.100 -0.026 0.000 0.670 380 G HN 0.639 nan 8.290 nan 0.000 0.528 381 L N -0.431 120.783 121.223 -0.015 0.000 2.468 381 L HA 0.539 4.876 4.340 -0.005 0.000 0.254 381 L C 1.965 178.848 176.870 0.021 0.000 1.171 381 L CA 0.112 54.962 54.840 0.017 0.000 0.809 381 L CB 0.654 42.739 42.059 0.043 0.000 1.155 381 L HN 0.107 nan 8.230 nan 0.000 0.473 382 G N 0.415 109.222 108.800 0.011 0.000 2.956 382 G HA2 -0.097 3.860 3.960 -0.005 0.000 0.207 382 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.207 382 G C 0.108 174.988 174.900 -0.034 0.000 1.162 382 G CA -0.111 44.934 45.100 -0.091 0.000 0.796 382 G HN 0.284 nan 8.290 nan 0.000 0.527 383 F N 2.650 122.557 119.950 -0.073 0.000 2.420 383 F HA 0.407 4.931 4.527 -0.006 0.000 0.352 383 F C -1.717 174.054 175.800 -0.047 0.000 1.108 383 F CA -3.004 54.968 58.000 -0.046 0.000 1.162 383 F CB 1.294 40.284 39.000 -0.016 0.000 1.118 383 F HN -0.109 nan 8.300 nan 0.000 0.510 384 P HA 0.162 nan 4.420 nan 0.000 0.263 384 P C 0.469 177.760 177.300 -0.015 0.000 1.195 384 P CA 0.839 63.799 63.100 -0.233 0.000 0.762 384 P CB 0.702 32.182 31.700 -0.368 0.000 0.799 385 G N 1.931 110.749 108.800 0.030 0.000 2.176 385 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.253 385 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.253 385 G C 0.171 175.134 174.900 0.105 0.000 0.979 385 G CA 0.121 45.260 45.100 0.065 0.000 0.641 385 G HN 0.681 nan 8.290 nan 0.000 0.530 386 E N 0.950 121.243 120.200 0.155 0.000 2.414 386 E HA 0.381 4.728 4.350 -0.005 0.000 0.263 386 E C 0.838 177.465 176.600 0.044 0.000 1.000 386 E CA -0.259 56.210 56.400 0.115 0.000 0.914 386 E CB 0.331 30.107 29.700 0.127 0.000 0.948 386 E HN 0.479 nan 8.360 nan 0.000 0.444 387 R N 2.568 123.078 120.500 0.017 0.000 2.691 387 R HA 0.330 4.667 4.340 -0.005 0.000 0.259 387 R C 0.337 176.622 176.300 -0.025 0.000 1.048 387 R CA -0.734 55.363 56.100 -0.005 0.000 1.086 387 R CB 1.374 31.669 30.300 -0.008 0.000 1.166 387 R HN 0.401 nan 8.270 nan 0.000 0.526 388 V N 0.444 120.338 119.914 -0.033 0.000 3.635 388 V HA 0.154 4.271 4.120 -0.005 0.000 0.266 388 V C 1.052 177.109 176.094 -0.062 0.000 1.316 388 V CA 0.974 63.249 62.300 -0.042 0.000 1.060 388 V CB 0.193 31.997 31.823 -0.032 0.000 0.820 388 V HN 1.173 nan 8.190 nan 0.000 0.447 389 G N 1.508 110.269 108.800 -0.065 0.000 2.569 389 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.259 389 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.259 389 G C -0.240 174.623 174.900 -0.062 0.000 1.263 389 G CA 0.459 45.510 45.100 -0.081 0.000 0.928 389 G HN 0.756 nan 8.290 nan 0.000 0.572 390 N N -1.806 116.856 118.700 -0.063 0.000 2.493 390 N HA 0.508 5.245 4.740 -0.005 0.000 0.279 390 N C -1.490 174.012 175.510 -0.013 0.000 1.082 390 N CA -0.533 52.497 53.050 -0.034 0.000 0.963 390 N CB 1.520 39.988 38.487 -0.033 0.000 1.627 390 N HN 1.020 nan 8.380 nan 0.000 0.499 391 L N 5.173 126.410 121.223 0.024 0.000 2.295 391 L HA 0.709 5.046 4.340 -0.005 0.000 0.281 391 L C -2.303 174.698 176.870 0.218 0.000 1.018 391 L CA -1.696 53.199 54.840 0.091 0.000 0.841 391 L CB 0.790 42.857 42.059 0.013 0.000 1.218 391 L HN 0.469 nan 8.230 nan 0.000 0.424 392 P HA 0.180 nan 4.420 nan 0.000 0.271 392 P C -1.119 176.268 177.300 0.145 0.000 1.216 392 P CA -0.117 63.042 63.100 0.098 0.000 0.776 392 P CB 0.903 32.644 31.700 0.068 0.000 0.881 393 N N 0.940 119.519 118.700 -0.201 0.000 2.381 393 N HA 0.353 5.090 4.740 -0.005 0.000 0.294 393 N C -1.059 173.920 175.510 -0.886 0.000 1.216 393 N CA -0.528 52.255 53.050 -0.445 0.000 0.803 393 N CB 1.232 39.475 38.487 -0.407 0.000 1.372 393 N HN 0.393 nan 8.380 nan 0.000 0.500 394 H N 0.494 118.965 119.070 -0.998 0.000 2.768 394 H HA 0.259 4.812 4.556 -0.005 0.000 0.371 394 H C 0.425 175.433 175.328 -0.533 0.000 1.151 394 H CA -0.558 54.938 56.048 -0.920 0.000 1.165 394 H CB 2.475 31.367 29.762 -1.450 0.000 1.722 394 H HN 0.542 nan 8.280 nan 0.000 0.543 395 R N 0.727 121.094 120.500 -0.221 0.000 2.066 395 R HA -0.033 4.304 4.340 -0.005 0.000 0.232 395 R C -0.356 175.919 176.300 -0.043 0.000 1.131 395 R CA 1.238 57.275 56.100 -0.106 0.000 0.955 395 R CB 0.338 30.589 30.300 -0.083 0.000 0.851 395 R HN 0.264 nan 8.270 nan 0.000 0.432 396 K N -0.112 120.251 120.400 -0.061 0.000 2.471 396 K HA 0.114 4.431 4.320 -0.005 0.000 0.252 396 K C -1.775 174.798 176.600 -0.044 0.000 0.938 396 K CA -0.479 55.820 56.287 0.019 0.000 0.796 396 K CB 1.308 33.820 32.500 0.021 0.000 1.161 396 K HN 0.049 nan 8.250 nan 0.000 0.425 397 W N 4.526 125.792 121.300 -0.056 0.000 2.388 397 W HA 0.255 4.914 4.660 -0.002 0.000 0.308 397 W C -1.576 174.856 176.519 -0.145 0.000 1.263 397 W CA -1.168 56.072 57.345 -0.174 0.000 1.286 397 W CB 0.064 29.454 29.460 -0.117 0.000 1.294 397 W HN 0.369 nan 8.180 nan 0.000 0.493 398 P HA 0.080 nan 4.420 nan 0.000 0.273 398 P C 0.857 178.190 177.300 0.055 0.000 1.250 398 P CA -0.375 62.720 63.100 -0.009 0.000 0.793 398 P CB 1.007 32.668 31.700 -0.065 0.000 1.011 399 K N 0.679 121.091 120.400 0.019 0.000 2.026 399 K HA -0.149 4.168 4.320 -0.005 0.000 0.208 399 K C 1.922 178.621 176.600 0.164 0.000 1.048 399 K CA 1.724 58.022 56.287 0.018 0.000 0.929 399 K CB -0.868 31.532 32.500 -0.167 0.000 0.713 399 K HN 0.439 nan 8.250 nan 0.000 0.439 400 A N 0.869 123.749 122.820 0.100 0.000 1.908 400 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 400 A C 1.910 179.544 177.584 0.083 0.000 1.181 400 A CA 2.051 54.154 52.037 0.111 0.000 0.627 400 A CB -0.572 18.425 19.000 -0.004 0.000 0.818 400 A HN 0.416 nan 8.150 nan 0.000 0.445 401 E N -0.837 119.398 120.200 0.059 0.000 2.208 401 E HA -0.045 4.302 4.350 -0.005 0.000 0.193 401 E C 2.057 178.808 176.600 0.252 0.000 0.988 401 E CA 1.342 57.801 56.400 0.099 0.000 0.828 401 E CB -0.352 29.288 29.700 -0.098 0.000 0.763 401 E HN 0.589 nan 8.360 nan 0.000 0.478 402 T N 0.223 114.934 114.554 0.262 0.000 2.746 402 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 402 T C 1.912 176.665 174.700 0.089 0.000 1.039 402 T CA 1.317 63.522 62.100 0.176 0.000 1.142 402 T CB -0.298 68.725 68.868 0.258 0.000 0.866 402 T HN 0.282 nan 8.240 nan 0.000 0.444 403 A N 1.805 124.736 122.820 0.184 0.000 1.873 403 A HA -0.116 4.201 4.320 -0.005 0.000 0.215 403 A C 2.654 180.125 177.584 -0.190 0.000 1.186 403 A CA 2.286 54.363 52.037 0.066 0.000 0.616 403 A CB -1.326 17.863 19.000 0.316 0.000 0.823 403 A HN 0.623 nan 8.150 nan 0.000 0.442 404 T N -1.555 112.846 114.554 -0.254 0.000 2.788 404 T HA -0.145 4.202 4.350 -0.005 0.000 0.268 404 T C 1.797 176.292 174.700 -0.342 0.000 1.044 404 T CA 1.450 63.193 62.100 -0.595 0.000 1.139 404 T CB -0.591 68.159 68.868 -0.197 0.000 0.867 404 T HN 0.262 nan 8.240 nan 0.000 0.454 405 L N 1.994 123.174 121.223 -0.072 0.000 2.012 405 L HA 0.114 4.451 4.340 -0.005 0.000 0.210 405 L C 2.851 179.685 176.870 -0.059 0.000 1.073 405 L CA 2.039 56.884 54.840 0.008 0.000 0.748 405 L CB -1.165 40.922 42.059 0.047 0.000 0.891 405 L HN 0.351 nan 8.230 nan 0.000 0.431 406 A N -0.868 121.891 122.820 -0.102 0.000 1.972 406 A HA -0.198 4.119 4.320 -0.005 0.000 0.219 406 A C 1.750 179.366 177.584 0.054 0.000 1.169 406 A CA 1.682 53.688 52.037 -0.051 0.000 0.635 406 A CB -1.007 17.944 19.000 -0.083 0.000 0.810 406 A HN 0.806 nan 8.150 nan 0.000 0.446 407 Y N -3.391 116.933 120.300 0.040 0.000 2.681 407 Y HA 0.503 5.050 4.550 -0.005 0.000 0.267 407 Y C 0.959 176.942 175.900 0.138 0.000 1.166 407 Y CA -0.380 57.760 58.100 0.066 0.000 1.209 407 Y CB -0.536 37.950 38.460 0.044 0.000 1.161 407 Y HN 0.362 nan 8.280 nan 0.000 0.534 408 G N 0.473 109.335 108.800 0.102 0.000 2.147 408 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.244 408 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.244 408 G C -0.533 174.468 174.900 0.169 0.000 1.005 408 G CA 0.285 45.469 45.100 0.140 0.000 0.713 408 G HN 0.674 nan 8.290 nan 0.000 0.515 409 Y N 0.180 120.453 120.300 -0.046 0.000 2.342 409 Y HA 0.465 5.012 4.550 -0.005 0.000 0.334 409 Y C 1.173 177.061 175.900 -0.020 0.000 1.067 409 Y CA -0.140 57.964 58.100 0.007 0.000 1.128 409 Y CB 1.628 40.089 38.460 0.001 0.000 1.200 409 Y HN 1.266 nan 8.280 nan 0.000 0.464 410 G N 4.569 113.124 108.800 -0.409 0.000 2.160 410 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.251 410 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.251 410 G C -0.834 174.025 174.900 -0.068 0.000 1.008 410 G CA 0.589 45.538 45.100 -0.252 0.000 0.724 410 G HN 1.079 nan 8.290 nan 0.000 0.514 411 L N -2.384 118.811 121.223 -0.045 0.000 2.350 411 L HA 1.023 5.360 4.340 -0.005 0.000 0.260 411 L C -0.068 176.764 176.870 -0.063 0.000 1.015 411 L CA -0.588 54.239 54.840 -0.022 0.000 0.821 411 L CB 2.213 44.285 42.059 0.022 0.000 1.370 411 L HN 0.571 nan 8.230 nan 0.000 0.416 412 S N 0.399 116.046 115.700 -0.089 0.000 2.541 412 S HA 0.943 5.410 4.470 -0.005 0.000 0.280 412 S C -0.511 173.959 174.600 -0.216 0.000 1.112 412 S CA -0.186 57.923 58.200 -0.151 0.000 0.925 412 S CB 1.595 64.727 63.200 -0.113 0.000 1.067 412 S HN 1.532 nan 8.310 nan 0.000 0.479 413 V N -1.203 118.472 119.914 -0.399 0.000 3.182 413 V HA 0.943 5.060 4.120 -0.005 0.000 0.308 413 V C -0.104 175.634 176.094 -0.593 0.000 1.240 413 V CA -0.564 61.489 62.300 -0.412 0.000 1.063 413 V CB 1.218 32.812 31.823 -0.382 0.000 1.076 413 V HN 1.209 nan 8.190 nan 0.000 0.446 414 T N -1.402 112.941 114.554 -0.352 0.000 2.944 414 T HA 0.754 5.101 4.350 -0.005 0.000 0.284 414 T C 1.172 175.833 174.700 -0.065 0.000 1.010 414 T CA 0.005 61.980 62.100 -0.208 0.000 1.025 414 T CB 1.564 70.388 68.868 -0.073 0.000 1.079 414 T HN 1.703 nan 8.240 nan 0.000 0.516 415 A N 1.072 124.022 122.820 0.217 0.000 1.933 415 A HA 0.049 4.366 4.320 -0.005 0.000 0.218 415 A C 2.265 179.925 177.584 0.126 0.000 1.175 415 A CA 0.869 53.076 52.037 0.284 0.000 0.628 415 A CB -0.899 18.247 19.000 0.244 0.000 0.814 415 A HN 0.808 nan 8.150 nan 0.000 0.444 416 I N -0.070 120.531 120.570 0.052 0.000 2.179 416 I HA -0.262 3.905 4.170 -0.005 0.000 0.242 416 I C 2.615 178.762 176.117 0.050 0.000 1.088 416 I CA 1.594 62.904 61.300 0.018 0.000 1.357 416 I CB -1.460 36.508 38.000 -0.054 0.000 1.051 416 I HN 0.497 nan 8.210 nan 0.000 0.409 417 Q N -0.044 119.769 119.800 0.022 0.000 2.061 417 Q HA -0.241 4.096 4.340 -0.005 0.000 0.204 417 Q C 2.283 178.331 176.000 0.080 0.000 0.984 417 Q CA 1.379 57.206 55.803 0.041 0.000 0.846 417 Q CB -0.268 28.443 28.738 -0.045 0.000 0.902 417 Q HN 0.304 nan 8.270 nan 0.000 0.421 418 L N 0.542 121.814 121.223 0.082 0.000 2.046 418 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 418 L C 2.138 179.173 176.870 0.275 0.000 1.077 418 L CA 2.025 56.972 54.840 0.178 0.000 0.747 418 L CB -0.688 41.493 42.059 0.202 0.000 0.896 418 L HN 0.144 nan 8.230 nan 0.000 0.432 419 A N -1.899 121.046 122.820 0.209 0.000 1.930 419 A HA -0.266 4.051 4.320 -0.005 0.000 0.217 419 A C 2.372 180.127 177.584 0.285 0.000 1.175 419 A CA 1.631 53.804 52.037 0.226 0.000 0.627 419 A CB -1.036 18.058 19.000 0.155 0.000 0.815 419 A HN 0.708 nan 8.150 nan 0.000 0.443 420 H N -0.501 118.632 119.070 0.106 0.000 2.387 420 H HA -0.064 4.489 4.556 -0.005 0.000 0.299 420 H C 2.277 177.648 175.328 0.073 0.000 1.090 420 H CA 1.070 57.157 56.048 0.064 0.000 1.332 420 H CB 0.066 29.833 29.762 0.008 0.000 1.386 420 H HN 0.470 nan 8.280 nan 0.000 0.516 421 A N 0.431 123.280 122.820 0.048 0.000 1.898 421 A HA -0.183 4.134 4.320 -0.005 0.000 0.216 421 A C 2.058 179.753 177.584 0.185 0.000 1.181 421 A CA 1.213 53.198 52.037 -0.087 0.000 0.620 421 A CB -1.084 17.736 19.000 -0.301 0.000 0.819 421 A HN 0.499 nan 8.150 nan 0.000 0.442 422 Y N 0.126 120.588 120.300 0.269 0.000 2.207 422 Y HA -0.165 4.382 4.550 -0.005 0.000 0.287 422 Y C 2.912 178.881 175.900 0.115 0.000 1.156 422 Y CA 0.961 59.227 58.100 0.276 0.000 1.182 422 Y CB -0.595 38.048 38.460 0.305 0.000 0.979 422 Y HN 0.338 nan 8.280 nan 0.000 0.521 423 A N -0.076 122.878 122.820 0.222 0.000 1.940 423 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 423 A C 2.467 180.029 177.584 -0.038 0.000 1.176 423 A CA 1.878 53.967 52.037 0.088 0.000 0.631 423 A CB -1.238 17.849 19.000 0.145 0.000 0.814 423 A HN 0.415 nan 8.150 nan 0.000 0.446 424 A N -0.561 122.218 122.820 -0.068 0.000 1.877 424 A HA -0.041 4.276 4.320 -0.005 0.000 0.216 424 A C 2.112 179.624 177.584 -0.120 0.000 1.186 424 A CA 1.755 53.724 52.037 -0.113 0.000 0.620 424 A CB -0.638 18.264 19.000 -0.164 0.000 0.822 424 A HN 0.630 nan 8.150 nan 0.000 0.443 425 L N -0.133 121.020 121.223 -0.116 0.000 2.042 425 L HA -0.097 4.240 4.340 -0.005 0.000 0.210 425 L C 2.678 179.316 176.870 -0.388 0.000 1.076 425 L CA 2.262 56.983 54.840 -0.199 0.000 0.749 425 L CB -0.962 40.959 42.059 -0.229 0.000 0.893 425 L HN 0.360 nan 8.230 nan 0.000 0.432 426 A N -0.827 121.623 122.820 -0.616 0.000 1.969 426 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 426 A C 1.794 179.143 177.584 -0.391 0.000 1.169 426 A CA 1.445 52.935 52.037 -0.912 0.000 0.635 426 A CB -0.783 17.659 19.000 -0.931 0.000 0.810 426 A HN 0.552 nan 8.150 nan 0.000 0.445 427 N N 0.740 119.301 118.700 -0.230 0.000 2.623 427 N HA 0.110 4.847 4.740 -0.005 0.000 0.263 427 N C -0.878 174.571 175.510 -0.102 0.000 1.218 427 N CA 0.167 53.143 53.050 -0.122 0.000 0.949 427 N CB -0.639 37.804 38.487 -0.074 0.000 1.270 427 N HN 0.231 nan 8.380 nan 0.000 0.507 428 D N -0.406 119.921 120.400 -0.123 0.000 2.751 428 D HA -0.189 4.448 4.640 -0.005 0.000 0.233 428 D C 0.976 177.233 176.300 -0.072 0.000 1.149 428 D CA 1.480 55.430 54.000 -0.084 0.000 0.682 428 D CB -1.430 39.339 40.800 -0.052 0.000 1.068 428 D HN 0.588 nan 8.370 nan 0.000 0.429 429 G N -0.488 108.259 108.800 -0.089 0.000 2.176 429 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.253 429 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.253 429 G C 0.277 175.140 174.900 -0.063 0.000 0.979 429 G CA 0.495 45.553 45.100 -0.070 0.000 0.641 429 G HN 0.619 nan 8.290 nan 0.000 0.530 430 K N 1.418 121.781 120.400 -0.062 0.000 2.234 430 K HA 0.556 4.873 4.320 -0.005 0.000 0.277 430 K C 0.704 177.271 176.600 -0.054 0.000 1.038 430 K CA 0.121 56.379 56.287 -0.048 0.000 0.888 430 K CB 0.653 33.133 32.500 -0.033 0.000 1.091 430 K HN 0.378 nan 8.250 nan 0.000 0.467 431 S N 2.484 118.146 115.700 -0.062 0.000 2.489 431 S HA 0.322 4.789 4.470 -0.005 0.000 0.277 431 S C -0.167 174.445 174.600 0.021 0.000 1.230 431 S CA -0.833 57.325 58.200 -0.069 0.000 1.053 431 S CB 1.218 64.331 63.200 -0.145 0.000 0.955 431 S HN 0.274 nan 8.310 nan 0.000 0.488 432 V N 4.911 124.880 119.914 0.092 0.000 2.483 432 V HA 0.464 4.581 4.120 -0.005 0.000 0.295 432 V C -2.268 173.933 176.094 0.178 0.000 1.035 432 V CA -2.212 60.147 62.300 0.099 0.000 0.896 432 V CB 1.220 33.081 31.823 0.064 0.000 0.986 432 V HN 0.750 nan 8.190 nan 0.000 0.447 433 P HA 0.155 nan 4.420 nan 0.000 0.267 433 P C -0.257 177.008 177.300 -0.058 0.000 1.200 433 P CA -0.088 63.033 63.100 0.036 0.000 0.772 433 P CB 0.451 32.157 31.700 0.010 0.000 0.855 434 L N 1.581 122.671 121.223 -0.223 0.000 2.461 434 L HA 0.257 4.594 4.340 -0.005 0.000 0.272 434 L C 0.907 177.717 176.870 -0.100 0.000 1.197 434 L CA 0.740 55.439 54.840 -0.235 0.000 0.836 434 L CB 0.332 42.186 42.059 -0.342 0.000 1.105 434 L HN 0.382 nan 8.230 nan 0.000 0.477 435 S N 1.990 117.651 115.700 -0.065 0.000 2.548 435 S HA 0.429 4.896 4.470 -0.005 0.000 0.276 435 S C 0.276 174.869 174.600 -0.012 0.000 1.129 435 S CA -0.706 57.481 58.200 -0.021 0.000 0.931 435 S CB 1.367 64.557 63.200 -0.017 0.000 1.068 435 S HN 0.564 nan 8.310 nan 0.000 0.480 436 M N 2.914 122.531 119.600 0.029 0.000 2.428 436 M HA 0.150 4.627 4.480 -0.005 0.000 0.239 436 M C 0.704 176.993 176.300 -0.019 0.000 1.121 436 M CA 0.375 55.695 55.300 0.033 0.000 1.019 436 M CB -0.597 32.081 32.600 0.130 0.000 1.485 436 M HN 0.818 nan 8.290 nan 0.000 0.484 437 T N -1.780 112.747 114.554 -0.045 0.000 2.932 437 T HA 0.520 4.867 4.350 -0.005 0.000 0.289 437 T C 0.054 174.709 174.700 -0.074 0.000 1.039 437 T CA -0.935 61.094 62.100 -0.117 0.000 1.024 437 T CB 2.290 71.037 68.868 -0.203 0.000 1.090 437 T HN 0.238 nan 8.240 nan 0.000 0.496 438 R N 1.110 121.565 120.500 -0.075 0.000 2.538 438 R HA 0.339 4.676 4.340 -0.005 0.000 0.282 438 R C -0.985 175.291 176.300 -0.040 0.000 1.009 438 R CA -0.216 55.857 56.100 -0.045 0.000 1.063 438 R CB 0.023 30.301 30.300 -0.036 0.000 0.945 438 R HN 0.557 nan 8.270 nan 0.000 0.414 439 V N 5.775 125.674 119.914 -0.025 0.000 2.350 439 V HA 0.095 4.212 4.120 -0.005 0.000 0.276 439 V C 0.038 176.125 176.094 -0.012 0.000 1.028 439 V CA -0.301 61.988 62.300 -0.019 0.000 0.860 439 V CB 1.450 33.266 31.823 -0.012 0.000 0.990 439 V HN 0.887 nan 8.190 nan 0.000 0.453 440 D N 2.988 123.381 120.400 -0.012 0.000 2.369 440 D HA 0.077 4.714 4.640 -0.005 0.000 0.231 440 D C 1.100 177.399 176.300 -0.002 0.000 0.967 440 D CA 0.507 54.504 54.000 -0.005 0.000 0.905 440 D CB 0.466 41.264 40.800 -0.004 0.000 1.044 440 D HN 0.391 nan 8.370 nan 0.000 0.487 441 R N 1.396 121.894 120.500 -0.004 0.000 2.229 441 R HA 0.384 4.721 4.340 -0.005 0.000 0.332 441 R C -0.976 175.323 176.300 -0.002 0.000 0.989 441 R CA -0.335 55.764 56.100 -0.001 0.000 0.842 441 R CB 1.091 31.391 30.300 -0.001 0.000 1.119 441 R HN -0.257 nan 8.270 nan 0.000 0.456 442 V N 7.318 127.232 119.914 0.001 0.000 2.555 442 V HA 0.209 4.326 4.120 -0.005 0.000 0.286 442 V C -1.541 174.554 176.094 0.003 0.000 1.044 442 V CA -1.260 61.041 62.300 0.002 0.000 1.026 442 V CB 0.811 32.637 31.823 0.005 0.000 0.981 442 V HN 0.835 nan 8.190 nan 0.000 0.480 443 P HA 0.212 nan 4.420 nan 0.000 0.272 443 P C 0.258 177.561 177.300 0.005 0.000 1.240 443 P CA -0.389 62.713 63.100 0.003 0.000 0.791 443 P CB 0.799 32.501 31.700 0.004 0.000 0.978 444 D N -0.322 120.080 120.400 0.004 0.000 2.178 444 D HA 0.025 4.662 4.640 -0.005 0.000 0.201 444 D C 1.313 177.616 176.300 0.004 0.000 0.980 444 D CA 1.883 55.885 54.000 0.003 0.000 0.842 444 D CB -0.657 40.144 40.800 0.002 0.000 0.948 444 D HN 0.716 nan 8.370 nan 0.000 0.472 445 G N -0.917 107.887 108.800 0.007 0.000 2.796 445 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.226 445 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.226 445 G C -0.612 174.289 174.900 0.000 0.000 1.381 445 G CA -0.267 44.839 45.100 0.009 0.000 0.867 445 G HN 0.277 nan 8.290 nan 0.000 0.552 446 V N -0.048 119.862 119.914 -0.007 0.000 2.686 446 V HA 0.570 4.687 4.120 -0.005 0.000 0.306 446 V C 0.034 176.112 176.094 -0.026 0.000 1.065 446 V CA -0.421 61.870 62.300 -0.015 0.000 0.894 446 V CB 1.840 33.653 31.823 -0.017 0.000 1.004 446 V HN 1.016 nan 8.190 nan 0.000 0.424 447 Q N 2.741 122.528 119.800 -0.023 0.000 2.389 447 Q HA 0.327 4.664 4.340 -0.005 0.000 0.244 447 Q C 0.437 176.418 176.000 -0.032 0.000 1.056 447 Q CA 0.004 55.791 55.803 -0.027 0.000 0.908 447 Q CB 1.254 29.980 28.738 -0.020 0.000 1.273 447 Q HN 0.797 nan 8.270 nan 0.000 0.471 448 V N 1.850 121.738 119.914 -0.045 0.000 3.125 448 V HA 0.372 4.489 4.120 -0.005 0.000 0.249 448 V C 0.642 176.712 176.094 -0.040 0.000 1.113 448 V CA 0.474 62.743 62.300 -0.051 0.000 1.106 448 V CB -0.070 31.705 31.823 -0.080 0.000 0.768 448 V HN 0.553 nan 8.190 nan 0.000 0.468 449 I N 1.637 122.186 120.570 -0.036 0.000 2.608 449 I HA 0.462 4.629 4.170 -0.005 0.000 0.295 449 I C 0.269 176.370 176.117 -0.025 0.000 1.049 449 I CA -0.633 60.652 61.300 -0.025 0.000 1.063 449 I CB 2.303 40.290 38.000 -0.022 0.000 1.248 449 I HN 0.230 nan 8.210 nan 0.000 0.424 450 S N 4.785 120.474 115.700 -0.018 0.000 2.560 450 S HA 0.173 4.640 4.470 -0.005 0.000 0.284 450 S C -1.948 172.640 174.600 -0.020 0.000 1.327 450 S CA -0.732 57.459 58.200 -0.016 0.000 1.055 450 S CB 0.784 63.979 63.200 -0.008 0.000 0.868 450 S HN 0.401 nan 8.310 nan 0.000 0.506 451 P HA -0.139 nan 4.420 nan 0.000 0.216 451 P C 1.408 178.698 177.300 -0.017 0.000 1.150 451 P CA 1.394 64.481 63.100 -0.022 0.000 0.843 451 P CB 0.060 31.750 31.700 -0.017 0.000 0.787 452 E N -0.383 119.810 120.200 -0.011 0.000 2.051 452 E HA -0.139 4.208 4.350 -0.005 0.000 0.192 452 E C 1.791 178.386 176.600 -0.007 0.000 0.991 452 E CA 1.150 57.547 56.400 -0.006 0.000 0.799 452 E CB -0.350 29.349 29.700 -0.001 0.000 0.748 452 E HN -0.057 nan 8.360 nan 0.000 0.449 453 V N 1.279 121.187 119.914 -0.010 0.000 2.307 453 V HA -0.253 3.864 4.120 -0.005 0.000 0.245 453 V C 2.489 178.567 176.094 -0.027 0.000 1.045 453 V CA 1.738 64.030 62.300 -0.013 0.000 1.024 453 V CB -0.823 30.993 31.823 -0.011 0.000 0.651 453 V HN 0.459 nan 8.190 nan 0.000 0.449 454 A N -0.305 122.494 122.820 -0.035 0.000 1.892 454 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 454 A C 2.498 180.061 177.584 -0.036 0.000 1.188 454 A CA 2.530 54.536 52.037 -0.052 0.000 0.631 454 A CB -0.860 18.099 19.000 -0.067 0.000 0.822 454 A HN 0.507 nan 8.150 nan 0.000 0.447 455 S N -0.694 114.994 115.700 -0.021 0.000 2.370 455 S HA -0.143 4.324 4.470 -0.005 0.000 0.226 455 S C 2.076 176.682 174.600 0.009 0.000 1.033 455 S CA 1.862 60.061 58.200 -0.001 0.000 1.011 455 S CB -0.569 62.631 63.200 -0.000 0.000 0.852 455 S HN 0.728 nan 8.310 nan 0.000 0.457 456 T N 1.911 116.465 114.554 0.000 0.000 2.746 456 T HA -0.052 4.295 4.350 -0.005 0.000 0.267 456 T C 1.927 176.627 174.700 -0.001 0.000 1.039 456 T CA 1.249 63.350 62.100 0.002 0.000 1.142 456 T CB -0.387 68.482 68.868 0.001 0.000 0.866 456 T HN 0.195 nan 8.240 nan 0.000 0.444 457 V N 1.515 121.420 119.914 -0.016 0.000 2.427 457 V HA -0.207 3.910 4.120 -0.005 0.000 0.248 457 V C 2.603 178.715 176.094 0.029 0.000 1.051 457 V CA 1.571 63.851 62.300 -0.034 0.000 1.048 457 V CB -0.735 31.032 31.823 -0.094 0.000 0.666 457 V HN 0.503 nan 8.190 nan 0.000 0.456 458 Q N 0.197 120.053 119.800 0.092 0.000 2.077 458 Q HA -0.197 4.140 4.340 -0.005 0.000 0.206 458 Q C 2.404 178.488 176.000 0.140 0.000 0.989 458 Q CA 1.960 57.908 55.803 0.242 0.000 0.853 458 Q CB -0.629 28.235 28.738 0.210 0.000 0.907 458 Q HN 0.718 nan 8.270 nan 0.000 0.418 459 G N 0.412 109.255 108.800 0.071 0.000 2.418 459 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.217 459 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.217 459 G C 1.353 176.261 174.900 0.014 0.000 1.158 459 G CA 0.823 45.944 45.100 0.035 0.000 0.771 459 G HN 0.191 nan 8.290 nan 0.000 0.545 460 M N -0.017 119.585 119.600 0.004 0.000 2.117 460 M HA 0.092 4.569 4.480 -0.005 0.000 0.262 460 M C 2.460 178.744 176.300 -0.027 0.000 1.065 460 M CA 1.053 56.343 55.300 -0.016 0.000 1.114 460 M CB -0.338 32.242 32.600 -0.033 0.000 1.361 460 M HN 0.108 nan 8.290 nan 0.000 0.408 461 L N -0.412 120.793 121.223 -0.030 0.000 2.217 461 L HA -0.182 4.155 4.340 -0.005 0.000 0.211 461 L C 2.609 179.436 176.870 -0.072 0.000 1.107 461 L CA 1.053 55.849 54.840 -0.074 0.000 0.783 461 L CB -0.661 41.332 42.059 -0.111 0.000 0.919 461 L HN 0.449 nan 8.230 nan 0.000 0.442 462 Q N -0.208 119.575 119.800 -0.029 0.000 2.084 462 Q HA -0.227 4.111 4.340 -0.005 0.000 0.202 462 Q C 2.245 178.255 176.000 0.017 0.000 0.978 462 Q CA 1.302 57.107 55.803 0.004 0.000 0.844 462 Q CB 0.167 28.919 28.738 0.022 0.000 0.898 462 Q HN 0.442 nan 8.270 nan 0.000 0.426 463 Q N -0.293 119.509 119.800 0.005 0.000 2.124 463 Q HA -0.112 4.225 4.340 -0.005 0.000 0.202 463 Q C 2.234 178.241 176.000 0.011 0.000 0.977 463 Q CA 1.125 56.933 55.803 0.010 0.000 0.850 463 Q CB -0.356 28.382 28.738 0.000 0.000 0.901 463 Q HN 0.297 nan 8.270 nan 0.000 0.429 464 V N 0.403 120.314 119.914 -0.006 0.000 2.392 464 V HA -0.215 3.902 4.120 -0.005 0.000 0.249 464 V C 2.403 178.514 176.094 0.028 0.000 1.059 464 V CA 1.457 63.755 62.300 -0.005 0.000 1.051 464 V CB -0.539 31.262 31.823 -0.037 0.000 0.658 464 V HN 0.108 nan 8.190 nan 0.000 0.455 465 V N -0.543 119.394 119.914 0.039 0.000 2.407 465 V HA -0.135 3.982 4.120 -0.005 0.000 0.245 465 V C 2.213 178.361 176.094 0.089 0.000 1.041 465 V CA 1.801 64.143 62.300 0.070 0.000 1.040 465 V CB -0.362 31.511 31.823 0.083 0.000 0.671 465 V HN 0.603 nan 8.190 nan 0.000 0.455 466 E N -0.129 120.121 120.200 0.083 0.000 2.389 466 E HA 0.279 4.626 4.350 -0.005 0.000 0.199 466 E C 0.995 177.637 176.600 0.071 0.000 0.978 466 E CA 0.397 56.854 56.400 0.095 0.000 0.912 466 E CB 0.306 30.072 29.700 0.110 0.000 0.907 466 E HN 0.550 nan 8.360 nan 0.000 0.494 467 A N 1.708 124.559 122.820 0.052 0.000 2.366 467 A HA 0.054 4.371 4.320 -0.005 0.000 0.249 467 A C 0.243 177.847 177.584 0.033 0.000 1.084 467 A CA -0.275 51.783 52.037 0.034 0.000 0.794 467 A CB 0.301 19.313 19.000 0.020 0.000 1.034 467 A HN 0.142 nan 8.150 nan 0.000 0.491 468 Q N 0.057 119.865 119.800 0.014 0.000 2.269 468 Q HA 0.298 4.635 4.340 -0.005 0.000 0.300 468 Q C 1.122 177.127 176.000 0.009 0.000 1.070 468 Q CA 1.335 57.139 55.803 0.002 0.000 0.957 468 Q CB -0.093 28.639 28.738 -0.010 0.000 1.131 468 Q HN 1.873 nan 8.270 nan 0.000 0.377 469 G N 2.516 111.325 108.800 0.015 0.000 2.179 469 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.260 469 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.260 469 G C 0.355 175.286 174.900 0.052 0.000 0.977 469 G CA -0.024 45.091 45.100 0.025 0.000 0.641 469 G HN 0.982 nan 8.290 nan 0.000 0.533 470 G N -0.998 107.848 108.800 0.076 0.000 2.494 470 G HA2 0.522 4.479 3.960 -0.005 0.000 0.270 470 G HA3 0.522 4.479 3.960 -0.005 0.000 0.270 470 G C 0.452 175.425 174.900 0.122 0.000 1.423 470 G CA 0.225 45.371 45.100 0.076 0.000 1.055 470 G HN 0.896 nan 8.290 nan 0.000 0.536 471 V N 1.747 121.701 119.914 0.067 0.000 2.071 471 V HA 0.097 4.214 4.120 -0.005 0.000 0.254 471 V C 1.054 177.106 176.094 -0.070 0.000 1.456 471 V CA -0.120 62.168 62.300 -0.019 0.000 1.383 471 V CB -1.209 30.630 31.823 0.027 0.000 1.433 471 V HN 0.608 nan 8.190 nan 0.000 0.499 472 F N 1.348 121.279 119.950 -0.032 0.000 2.365 472 F HA -0.004 4.520 4.527 -0.005 0.000 0.300 472 F C 1.983 177.757 175.800 -0.042 0.000 1.090 472 F CA 0.789 58.773 58.000 -0.026 0.000 1.408 472 F CB -0.457 38.532 39.000 -0.019 0.000 1.060 472 F HN 0.183 nan 8.300 nan 0.000 0.534 473 R N 0.869 120.914 120.500 -0.759 0.000 2.237 473 R HA 0.096 4.433 4.340 -0.005 0.000 0.219 473 R C 2.132 178.252 176.300 -0.300 0.000 1.080 473 R CA 0.746 56.535 56.100 -0.517 0.000 0.995 473 R CB -0.463 29.468 30.300 -0.615 0.000 0.875 473 R HN 0.473 nan 8.270 nan 0.000 0.462 474 A N 0.837 123.465 122.820 -0.320 0.000 2.218 474 A HA -0.006 4.311 4.320 -0.005 0.000 0.209 474 A C 0.577 178.171 177.584 0.015 0.000 1.168 474 A CA -0.043 51.814 52.037 -0.301 0.000 0.804 474 A CB 0.090 18.643 19.000 -0.745 0.000 0.834 474 A HN 0.255 nan 8.150 nan 0.000 0.482 475 Q N 0.134 119.950 119.800 0.026 0.000 2.315 475 Q HA 0.263 4.600 4.340 -0.005 0.000 0.289 475 Q C -0.904 175.146 176.000 0.082 0.000 1.044 475 Q CA 0.125 55.983 55.803 0.092 0.000 0.920 475 Q CB 0.974 29.772 28.738 0.100 0.000 1.214 475 Q HN 0.208 nan 8.270 nan 0.000 0.392 476 V N 5.683 125.658 119.914 0.103 0.000 2.347 476 V HA 0.235 4.352 4.120 -0.005 0.000 0.280 476 V C -2.148 174.009 176.094 0.104 0.000 1.021 476 V CA -2.143 60.203 62.300 0.077 0.000 0.847 476 V CB 1.114 32.971 31.823 0.058 0.000 0.990 476 V HN 0.687 nan 8.190 nan 0.000 0.444 477 P HA 0.162 nan 4.420 nan 0.000 0.260 477 P C 1.052 178.397 177.300 0.074 0.000 1.185 477 P CA 1.497 64.628 63.100 0.052 0.000 0.763 477 P CB 0.429 32.152 31.700 0.037 0.000 0.776 478 G N 1.478 110.246 108.800 -0.053 0.000 2.217 478 G HA2 -0.235 3.723 3.960 -0.005 0.000 0.246 478 G HA3 -0.235 3.723 3.960 -0.005 0.000 0.246 478 G C -0.360 174.242 174.900 -0.496 0.000 0.990 478 G CA -0.322 44.618 45.100 -0.267 0.000 0.627 478 G HN 0.485 nan 8.290 nan 0.000 0.522 479 Y N 0.273 120.505 120.300 -0.113 0.000 2.553 479 Y HA 0.653 5.200 4.550 -0.005 0.000 0.347 479 Y C 0.364 176.171 175.900 -0.154 0.000 1.019 479 Y CA -1.227 56.809 58.100 -0.107 0.000 1.032 479 Y CB 1.233 39.681 38.460 -0.020 0.000 1.284 479 Y HN 0.140 nan 8.280 nan 0.000 0.466 480 H N 1.217 120.416 119.070 0.215 0.000 2.683 480 H HA 0.691 5.244 4.556 -0.005 0.000 0.339 480 H C -0.437 175.002 175.328 0.185 0.000 1.081 480 H CA 0.001 56.147 56.048 0.164 0.000 1.432 480 H CB 1.248 31.087 29.762 0.128 0.000 1.462 480 H HN 0.800 nan 8.280 nan 0.000 0.557 481 A N 1.595 124.582 122.820 0.278 0.000 2.485 481 A HA 0.840 5.157 4.320 -0.005 0.000 0.292 481 A C -1.097 176.553 177.584 0.109 0.000 1.147 481 A CA -0.205 51.970 52.037 0.229 0.000 0.750 481 A CB 1.767 20.963 19.000 0.326 0.000 1.331 481 A HN 0.764 nan 8.150 nan 0.000 0.419 482 A N -0.866 121.905 122.820 -0.082 0.000 2.515 482 A HA 0.965 5.282 4.320 -0.005 0.000 0.298 482 A C -0.106 177.187 177.584 -0.485 0.000 1.059 482 A CA 0.072 51.915 52.037 -0.324 0.000 0.698 482 A CB 1.456 20.102 19.000 -0.589 0.000 1.289 482 A HN 2.647 nan 8.150 nan 0.000 0.404 483 G N 0.034 108.623 108.800 -0.353 0.000 2.321 483 G HA2 0.563 4.520 3.960 -0.005 0.000 0.296 483 G HA3 0.563 4.520 3.960 -0.005 0.000 0.296 483 G C -1.813 172.787 174.900 -0.500 0.000 1.287 483 G CA -0.275 44.510 45.100 -0.524 0.000 0.846 483 G HN 1.081 nan 8.290 nan 0.000 0.508 484 K N 0.075 119.936 120.400 -0.898 0.000 2.535 484 K HA 0.669 4.986 4.320 -0.005 0.000 0.251 484 K C 0.047 176.199 176.600 -0.746 0.000 0.942 484 K CA -0.107 55.859 56.287 -0.536 0.000 0.798 484 K CB 1.696 34.071 32.500 -0.208 0.000 1.267 484 K HN 1.020 nan 8.250 nan 0.000 0.434 485 S N 1.199 116.727 115.700 -0.288 0.000 2.652 485 S HA 0.877 5.344 4.470 -0.005 0.000 0.270 485 S C 0.297 174.874 174.600 -0.039 0.000 1.243 485 S CA -0.312 57.854 58.200 -0.055 0.000 0.999 485 S CB 1.506 64.789 63.200 0.138 0.000 0.973 485 S HN 0.780 nan 8.310 nan 0.000 0.544 486 G N -0.327 108.491 108.800 0.029 0.000 2.690 486 G HA2 0.634 4.591 3.960 -0.005 0.000 0.291 486 G HA3 0.634 4.591 3.960 -0.005 0.000 0.291 486 G C -1.548 173.432 174.900 0.133 0.000 1.403 486 G CA -0.784 44.364 45.100 0.080 0.000 0.864 486 G HN 0.786 nan 8.290 nan 0.000 0.480 487 T N -0.064 114.602 114.554 0.187 0.000 2.991 487 T HA 0.688 5.035 4.350 -0.005 0.000 0.303 487 T C -0.384 174.488 174.700 0.286 0.000 1.015 487 T CA -0.200 62.053 62.100 0.256 0.000 1.007 487 T CB 1.657 70.744 68.868 0.365 0.000 1.034 487 T HN 1.193 nan 8.240 nan 0.000 0.446 488 A N 2.888 125.876 122.820 0.281 0.000 2.318 488 A HA 0.752 5.069 4.320 -0.005 0.000 0.317 488 A C 0.024 177.783 177.584 0.293 0.000 1.159 488 A CA -0.839 51.363 52.037 0.276 0.000 0.799 488 A CB 0.906 20.040 19.000 0.223 0.000 1.194 488 A HN 0.782 nan 8.150 nan 0.000 0.479 489 R N 2.606 123.276 120.500 0.283 0.000 2.267 489 R HA 0.230 4.567 4.340 -0.005 0.000 0.319 489 R C -0.134 176.175 176.300 0.016 0.000 1.067 489 R CA -0.097 56.070 56.100 0.112 0.000 0.936 489 R CB 0.425 30.816 30.300 0.151 0.000 1.006 489 R HN 0.787 nan 8.270 nan 0.000 0.452 502 A N 1.176 123.569 122.820 -0.711 0.000 2.371 502 A HA 0.824 5.141 4.320 -0.005 0.000 0.311 502 A C -1.750 175.411 177.584 -0.704 0.000 1.068 502 A CA -0.375 51.345 52.037 -0.529 0.000 0.744 502 A CB 0.905 19.751 19.000 -0.257 0.000 1.239 502 A HN 0.500 nan 8.150 nan 0.000 0.435 503 Y N 0.113 120.335 120.300 -0.131 0.000 2.570 503 Y HA 0.737 5.285 4.550 -0.003 0.000 0.345 503 Y C 0.354 176.233 175.900 -0.034 0.000 1.014 503 Y CA -0.702 57.350 58.100 -0.081 0.000 1.063 503 Y CB 2.012 40.391 38.460 -0.135 0.000 1.272 503 Y HN 0.768 nan 8.280 nan 0.000 0.477 504 R N 0.984 121.582 120.500 0.163 0.000 2.534 504 R HA 0.606 4.943 4.340 -0.005 0.000 0.301 504 R C -1.100 175.248 176.300 0.080 0.000 0.961 504 R CA -0.527 55.606 56.100 0.054 0.000 0.871 504 R CB 1.505 31.785 30.300 -0.034 0.000 1.170 504 R HN 0.718 nan 8.270 nan 0.000 0.446 505 S N 5.563 121.287 115.700 0.040 0.000 2.442 505 S HA 0.517 4.984 4.470 -0.005 0.000 0.297 505 S C -0.650 173.951 174.600 0.001 0.000 1.131 505 S CA -0.656 57.578 58.200 0.057 0.000 1.092 505 S CB 0.514 63.747 63.200 0.055 0.000 0.998 505 S HN 0.520 nan 8.310 nan 0.000 0.478 506 L N 4.432 125.674 121.223 0.031 0.000 2.370 506 L HA 0.722 5.060 4.340 -0.005 0.000 0.266 506 L C -1.028 175.889 176.870 0.079 0.000 1.002 506 L CA -0.893 53.949 54.840 0.004 0.000 0.818 506 L CB 1.909 43.966 42.059 -0.003 0.000 1.325 506 L HN 0.733 nan 8.230 nan 0.000 0.418 507 F N 1.671 121.552 119.950 -0.114 0.000 2.581 507 F HA 0.792 5.316 4.527 -0.005 0.000 0.311 507 F C -0.869 174.775 175.800 -0.260 0.000 1.113 507 F CA -0.403 57.478 58.000 -0.199 0.000 0.935 507 F CB 1.866 40.729 39.000 -0.228 0.000 1.232 507 F HN 0.478 nan 8.300 nan 0.000 0.445 508 A N 3.371 125.571 122.820 -1.032 0.000 2.414 508 A HA 0.970 5.287 4.320 -0.005 0.000 0.306 508 A C -0.657 176.211 177.584 -1.194 0.000 1.054 508 A CA -0.066 51.391 52.037 -0.967 0.000 0.724 508 A CB 1.447 19.638 19.000 -1.349 0.000 1.267 508 A HN 1.463 nan 8.150 nan 0.000 0.418 509 G N -0.218 108.274 108.800 -0.514 0.000 2.489 509 G HA2 0.768 4.725 3.960 -0.005 0.000 0.305 509 G HA3 0.768 4.725 3.960 -0.005 0.000 0.305 509 G C -1.269 173.851 174.900 0.367 0.000 1.311 509 G CA 0.046 45.007 45.100 -0.231 0.000 0.813 509 G HN 1.757 nan 8.290 nan 0.000 0.480 510 F N -2.318 117.893 119.950 0.436 0.000 2.686 510 F HA 0.960 5.484 4.527 -0.005 0.000 0.311 510 F C -0.232 175.750 175.800 0.304 0.000 1.128 510 F CA -1.155 57.049 58.000 0.340 0.000 0.946 510 F CB 1.464 40.606 39.000 0.236 0.000 1.336 510 F HN 1.440 nan 8.300 nan 0.000 0.457 511 A N 0.589 123.661 122.820 0.420 0.000 2.601 511 A HA 0.877 5.194 4.320 -0.005 0.000 0.291 511 A C -3.324 174.363 177.584 0.173 0.000 1.075 511 A CA -1.821 50.369 52.037 0.253 0.000 0.671 511 A CB 1.276 20.318 19.000 0.070 0.000 1.277 511 A HN 0.490 nan 8.150 nan 0.000 0.417 512 P HA 0.348 nan 4.420 nan 0.000 0.271 512 P C 0.883 178.369 177.300 0.310 0.000 1.244 512 P CA 0.643 63.890 63.100 0.245 0.000 0.793 512 P CB 0.657 32.531 31.700 0.289 0.000 0.984 513 A N 0.452 123.459 122.820 0.311 0.000 2.014 513 A HA -0.004 4.313 4.320 -0.005 0.000 0.218 513 A C 0.819 178.563 177.584 0.267 0.000 1.163 513 A CA 1.527 53.753 52.037 0.316 0.000 0.652 513 A CB -1.060 18.067 19.000 0.212 0.000 0.808 513 A HN 0.555 nan 8.150 nan 0.000 0.449 514 T N 0.605 115.281 114.554 0.203 0.000 2.794 514 T HA 0.430 4.777 4.350 -0.005 0.000 0.280 514 T C -0.492 174.290 174.700 0.136 0.000 0.987 514 T CA 0.068 62.253 62.100 0.142 0.000 0.993 514 T CB 1.224 70.154 68.868 0.104 0.000 0.939 514 T HN 0.307 nan 8.240 nan 0.000 0.449 515 D N 2.316 122.773 120.400 0.096 0.000 2.737 515 D HA -0.103 4.534 4.640 -0.005 0.000 0.238 515 D C -2.501 173.858 176.300 0.099 0.000 1.157 515 D CA -0.177 53.870 54.000 0.079 0.000 0.694 515 D CB -0.565 40.282 40.800 0.077 0.000 1.021 515 D HN 0.275 nan 8.370 nan 0.000 0.420 516 P HA 0.053 nan 4.420 nan 0.000 0.266 516 P C 0.895 178.239 177.300 0.074 0.000 1.193 516 P CA -0.004 63.174 63.100 0.129 0.000 0.770 516 P CB 0.651 32.380 31.700 0.048 0.000 0.836 517 R N 1.817 122.372 120.500 0.091 0.000 2.320 517 R HA 0.327 4.664 4.340 -0.005 0.000 0.193 517 R C 0.715 177.051 176.300 0.060 0.000 0.885 517 R CA 0.609 56.743 56.100 0.057 0.000 1.085 517 R CB 0.090 30.414 30.300 0.041 0.000 1.253 517 R HN 0.527 nan 8.270 nan 0.000 0.636 518 I N -1.909 118.714 120.570 0.088 0.000 2.730 518 I HA 0.795 4.962 4.170 -0.005 0.000 0.298 518 I C -0.951 175.283 176.117 0.195 0.000 1.089 518 I CA -1.340 60.017 61.300 0.096 0.000 1.041 518 I CB 2.444 40.465 38.000 0.035 0.000 1.235 518 I HN -0.156 nan 8.210 nan 0.000 0.423 519 A N 6.322 129.266 122.820 0.206 0.000 2.354 519 A HA 0.931 5.248 4.320 -0.005 0.000 0.321 519 A C -0.712 177.016 177.584 0.239 0.000 1.125 519 A CA -0.799 51.427 52.037 0.315 0.000 0.799 519 A CB 2.069 21.266 19.000 0.329 0.000 1.293 519 A HN 0.940 nan 8.150 nan 0.000 0.452 520 M N 1.715 121.487 119.600 0.288 0.000 2.421 520 M HA 0.592 5.069 4.480 -0.005 0.000 0.287 520 M C -2.253 174.169 176.300 0.203 0.000 1.183 520 M CA -0.476 54.965 55.300 0.234 0.000 0.916 520 M CB 2.142 34.889 32.600 0.244 0.000 1.701 520 M HN 0.458 nan 8.290 nan 0.000 0.470 521 V N 3.988 123.985 119.914 0.139 0.000 2.588 521 V HA 0.639 4.756 4.120 -0.005 0.000 0.304 521 V C -1.036 175.121 176.094 0.104 0.000 1.042 521 V CA -0.670 61.679 62.300 0.082 0.000 0.877 521 V CB 2.177 34.040 31.823 0.067 0.000 0.996 521 V HN 0.681 nan 8.190 nan 0.000 0.425 522 V N 5.383 125.362 119.914 0.108 0.000 2.448 522 V HA 0.570 4.687 4.120 -0.005 0.000 0.295 522 V C -0.463 175.633 176.094 0.003 0.000 1.025 522 V CA -0.567 61.777 62.300 0.074 0.000 0.859 522 V CB 1.987 33.881 31.823 0.119 0.000 0.988 522 V HN 0.593 nan 8.190 nan 0.000 0.431 523 V N 6.504 126.385 119.914 -0.054 0.000 2.487 523 V HA 0.557 4.674 4.120 -0.005 0.000 0.298 523 V C -0.389 175.642 176.094 -0.106 0.000 1.028 523 V CA -0.401 61.803 62.300 -0.158 0.000 0.860 523 V CB 1.893 33.535 31.823 -0.302 0.000 0.991 523 V HN 0.703 nan 8.190 nan 0.000 0.427 524 I N 3.584 124.100 120.570 -0.089 0.000 2.410 524 I HA 0.399 4.566 4.170 -0.005 0.000 0.286 524 I C -0.942 175.146 176.117 -0.049 0.000 1.009 524 I CA -0.365 60.905 61.300 -0.050 0.000 1.111 524 I CB 1.968 39.956 38.000 -0.020 0.000 1.262 524 I HN 0.523 nan 8.210 nan 0.000 0.443 525 D N 7.036 127.408 120.400 -0.046 0.000 2.274 525 D HA 0.206 4.843 4.640 -0.005 0.000 0.239 525 D C -0.137 176.156 176.300 -0.012 0.000 1.104 525 D CA 0.211 54.187 54.000 -0.040 0.000 0.840 525 D CB 0.717 41.490 40.800 -0.045 0.000 1.100 525 D HN 0.538 nan 8.370 nan 0.000 0.477 526 E N 1.567 121.770 120.200 0.005 0.000 2.287 526 E HA -0.134 4.213 4.350 -0.005 0.000 0.229 526 E C -2.136 174.477 176.600 0.021 0.000 1.194 526 E CA -0.073 56.333 56.400 0.010 0.000 0.704 526 E CB -1.122 28.569 29.700 -0.016 0.000 1.216 526 E HN 0.466 nan 8.360 nan 0.000 0.381 527 P HA -0.055 nan 4.420 nan 0.000 0.267 527 P C 0.456 177.782 177.300 0.043 0.000 1.200 527 P CA 0.373 63.496 63.100 0.039 0.000 0.772 527 P CB 1.105 32.838 31.700 0.056 0.000 0.855 528 S N 0.000 115.718 115.700 0.029 0.000 2.780 528 S HA 0.172 4.639 4.470 -0.005 0.000 0.248 528 S C 0.432 175.047 174.600 0.025 0.000 1.036 528 S CA -0.445 57.769 58.200 0.023 0.000 1.061 528 S CB 0.015 63.221 63.200 0.010 0.000 1.037 528 S HN 0.276 nan 8.310 nan 0.000 0.584 529 K N 0.692 121.109 120.400 0.028 0.000 2.179 529 K HA 0.674 4.991 4.320 -0.005 0.000 0.238 529 K C 1.274 177.900 176.600 0.043 0.000 1.033 529 K CA -0.028 56.274 56.287 0.026 0.000 0.926 529 K CB 0.426 32.934 32.500 0.012 0.000 1.151 529 K HN 0.111 nan 8.250 nan 0.000 0.492 530 A N 0.916 123.753 122.820 0.028 0.000 1.969 530 A HA -0.015 4.302 4.320 -0.005 0.000 0.218 530 A C 1.149 178.735 177.584 0.003 0.000 1.169 530 A CA 1.459 53.518 52.037 0.037 0.000 0.635 530 A CB -0.720 18.290 19.000 0.017 0.000 0.810 530 A HN 0.703 nan 8.150 nan 0.000 0.445 531 G N -1.422 107.344 108.800 -0.057 0.000 2.339 531 G HA2 0.420 4.377 3.960 -0.005 0.000 0.287 531 G HA3 0.420 4.377 3.960 -0.005 0.000 0.287 531 G C 0.022 174.818 174.900 -0.174 0.000 1.163 531 G CA 0.264 45.247 45.100 -0.196 0.000 0.872 531 G HN 0.708 nan 8.290 nan 0.000 0.464 532 Y N 0.685 120.726 120.300 -0.431 0.000 2.666 532 Y HA 0.460 5.008 4.550 -0.004 0.000 0.260 532 Y C -0.054 175.640 175.900 -0.343 0.000 1.089 532 Y CA -1.588 56.284 58.100 -0.379 0.000 1.246 532 Y CB -0.249 37.937 38.460 -0.456 0.000 1.353 532 Y HN 0.223 nan 8.280 nan 0.000 0.558 533 F N 2.364 122.073 119.950 -0.400 0.000 2.563 533 F HA 0.425 4.949 4.527 -0.005 0.000 0.363 533 F C 1.881 177.623 175.800 -0.096 0.000 1.123 533 F CA 0.384 58.242 58.000 -0.236 0.000 1.307 533 F CB 0.732 39.558 39.000 -0.290 0.000 1.115 533 F HN 0.238 nan 8.300 nan 0.000 0.592 534 G N 1.755 110.663 108.800 0.179 0.000 2.469 534 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.220 534 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.220 534 G C 1.770 176.719 174.900 0.082 0.000 1.136 534 G CA 0.801 45.971 45.100 0.117 0.000 0.759 534 G HN 0.926 nan 8.290 nan 0.000 0.562 535 G N -0.057 108.780 108.800 0.062 0.000 2.559 535 G HA2 0.061 4.018 3.960 -0.005 0.000 0.216 535 G HA3 0.061 4.018 3.960 -0.005 0.000 0.216 535 G C 1.572 176.396 174.900 -0.126 0.000 1.126 535 G CA 0.935 46.014 45.100 -0.036 0.000 0.778 535 G HN 0.432 nan 8.290 nan 0.000 0.543 536 L N -0.356 120.834 121.223 -0.054 0.000 2.269 536 L HA 0.338 4.675 4.340 -0.005 0.000 0.200 536 L C 2.591 179.410 176.870 -0.085 0.000 1.069 536 L CA 1.076 55.864 54.840 -0.086 0.000 0.804 536 L CB 0.020 42.060 42.059 -0.032 0.000 0.987 536 L HN -0.012 nan 8.230 nan 0.000 0.468 537 V N -1.424 118.462 119.914 -0.046 0.000 2.492 537 V HA -0.001 4.116 4.120 -0.005 0.000 0.241 537 V C 2.226 178.296 176.094 -0.039 0.000 1.041 537 V CA 1.612 63.891 62.300 -0.035 0.000 1.057 537 V CB 0.235 32.054 31.823 -0.008 0.000 0.711 537 V HN 0.388 nan 8.190 nan 0.000 0.468 538 S N -0.082 115.604 115.700 -0.024 0.000 2.456 538 S HA 0.170 4.637 4.470 -0.005 0.000 0.224 538 S C 2.157 176.703 174.600 -0.089 0.000 1.035 538 S CA 0.801 58.997 58.200 -0.007 0.000 0.940 538 S CB 0.058 63.296 63.200 0.064 0.000 0.799 538 S HN 0.540 nan 8.310 nan 0.000 0.508 539 A N 2.818 125.498 122.820 -0.233 0.000 1.892 539 A HA -0.058 4.260 4.320 -0.005 0.000 0.218 539 A C -0.289 177.087 177.584 -0.348 0.000 1.188 539 A CA 1.615 53.295 52.037 -0.595 0.000 0.631 539 A CB -1.830 16.790 19.000 -0.633 0.000 0.822 539 A HN 0.388 nan 8.150 nan 0.000 0.447 540 P HA -0.068 nan 4.420 nan 0.000 0.220 540 P C 1.522 178.774 177.300 -0.079 0.000 1.148 540 P CA 1.185 64.203 63.100 -0.137 0.000 0.803 540 P CB -0.215 31.418 31.700 -0.111 0.000 0.782 541 V N -0.691 119.189 119.914 -0.056 0.000 2.358 541 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 541 V C 2.244 178.341 176.094 0.004 0.000 1.047 541 V CA 1.567 63.854 62.300 -0.021 0.000 1.035 541 V CB -1.515 30.308 31.823 -0.000 0.000 0.658 541 V HN 0.007 nan 8.190 nan 0.000 0.452 542 F N 1.294 121.151 119.950 -0.154 0.000 2.126 542 F HA -0.242 4.282 4.527 -0.005 0.000 0.299 542 F C 2.740 178.458 175.800 -0.138 0.000 1.096 542 F CA 1.945 59.863 58.000 -0.137 0.000 1.255 542 F CB -0.400 38.453 39.000 -0.245 0.000 0.997 542 F HN 0.119 nan 8.300 nan 0.000 0.479 543 S N 0.002 115.687 115.700 -0.026 0.000 2.356 543 S HA -0.223 4.244 4.470 -0.005 0.000 0.223 543 S C 2.107 176.627 174.600 -0.134 0.000 1.032 543 S CA 1.753 59.902 58.200 -0.086 0.000 1.005 543 S CB -0.366 62.811 63.200 -0.039 0.000 0.867 543 S HN 0.515 nan 8.310 nan 0.000 0.449 544 K N 0.160 120.502 120.400 -0.095 0.000 2.062 544 K HA 0.024 4.341 4.320 -0.005 0.000 0.205 544 K C 2.103 178.645 176.600 -0.097 0.000 1.051 544 K CA 1.358 57.601 56.287 -0.074 0.000 0.941 544 K CB -0.326 32.147 32.500 -0.046 0.000 0.719 544 K HN 0.259 nan 8.250 nan 0.000 0.440 545 V N 1.262 121.105 119.914 -0.119 0.000 2.358 545 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 545 V C 2.258 178.235 176.094 -0.195 0.000 1.047 545 V CA 1.427 63.655 62.300 -0.119 0.000 1.035 545 V CB -0.295 31.476 31.823 -0.086 0.000 0.658 545 V HN 0.297 nan 8.190 nan 0.000 0.452 546 M N 0.847 120.239 119.600 -0.346 0.000 2.159 546 M HA -0.039 4.438 4.480 -0.005 0.000 0.263 546 M C 2.067 178.182 176.300 -0.308 0.000 1.063 546 M CA 2.024 57.070 55.300 -0.424 0.000 1.110 546 M CB -0.753 31.385 32.600 -0.771 0.000 1.374 546 M HN 0.267 nan 8.290 nan 0.000 0.411 547 A N -0.689 122.004 122.820 -0.211 0.000 1.902 547 A HA 0.009 4.326 4.320 -0.005 0.000 0.217 547 A C 2.326 179.869 177.584 -0.069 0.000 1.181 547 A CA 1.816 53.794 52.037 -0.097 0.000 0.623 547 A CB -1.709 17.279 19.000 -0.020 0.000 0.818 547 A HN 0.589 nan 8.150 nan 0.000 0.443 548 G N -0.802 107.956 108.800 -0.071 0.000 2.394 548 G HA2 0.091 4.048 3.960 -0.005 0.000 0.215 548 G HA3 0.091 4.048 3.960 -0.005 0.000 0.215 548 G C 1.734 176.603 174.900 -0.051 0.000 1.165 548 G CA 1.276 46.353 45.100 -0.039 0.000 0.784 548 G HN 0.763 nan 8.290 nan 0.000 0.535 549 A N 0.686 123.451 122.820 -0.090 0.000 1.902 549 A HA 0.109 4.426 4.320 -0.005 0.000 0.217 549 A C 2.423 179.945 177.584 -0.102 0.000 1.181 549 A CA 1.203 53.189 52.037 -0.084 0.000 0.623 549 A CB -0.422 18.518 19.000 -0.099 0.000 0.818 549 A HN 0.340 nan 8.150 nan 0.000 0.443 550 L N -1.155 119.951 121.223 -0.195 0.000 2.083 550 L HA -0.190 4.147 4.340 -0.005 0.000 0.209 550 L C 2.866 179.699 176.870 -0.060 0.000 1.083 550 L CA 1.487 56.179 54.840 -0.246 0.000 0.752 550 L CB -0.460 41.152 42.059 -0.745 0.000 0.899 550 L HN 0.343 nan 8.230 nan 0.000 0.433 551 R N -0.048 120.451 120.500 -0.002 0.000 2.075 551 R HA -0.090 4.247 4.340 -0.005 0.000 0.232 551 R C 2.305 178.628 176.300 0.038 0.000 1.126 551 R CA 1.069 57.213 56.100 0.074 0.000 0.963 551 R CB -0.372 29.977 30.300 0.083 0.000 0.858 551 R HN 0.277 nan 8.270 nan 0.000 0.435 552 L N 0.122 121.353 121.223 0.013 0.000 2.131 552 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 552 L C 2.143 179.022 176.870 0.015 0.000 1.092 552 L CA 1.209 56.057 54.840 0.014 0.000 0.759 552 L CB -0.174 41.891 42.059 0.010 0.000 0.903 552 L HN 0.228 nan 8.230 nan 0.000 0.435 553 M N -0.647 118.958 119.600 0.008 0.000 2.561 553 M HA 0.066 4.543 4.480 -0.005 0.000 0.238 553 M C 0.050 176.367 176.300 0.029 0.000 1.131 553 M CA 0.109 55.416 55.300 0.012 0.000 1.046 553 M CB 0.205 32.804 32.600 -0.002 0.000 1.532 553 M HN 0.209 nan 8.290 nan 0.000 0.497 554 N N 0.231 118.957 118.700 0.043 0.000 2.754 554 N HA -0.121 4.616 4.740 -0.005 0.000 0.248 554 N C -0.912 174.646 175.510 0.080 0.000 1.093 554 N CA 0.323 53.408 53.050 0.058 0.000 0.699 554 N CB -1.719 36.794 38.487 0.042 0.000 1.016 554 N HN 0.167 nan 8.380 nan 0.000 0.552 555 V N 1.413 121.391 119.914 0.107 0.000 2.470 555 V HA 0.187 4.304 4.120 -0.005 0.000 0.276 555 V C -1.614 174.626 176.094 0.244 0.000 1.040 555 V CA -0.925 61.470 62.300 0.158 0.000 1.008 555 V CB 0.884 32.787 31.823 0.133 0.000 0.990 555 V HN 0.007 nan 8.190 nan 0.000 0.477 556 P HA 0.222 nan 4.420 nan 0.000 0.268 556 P C -2.604 174.716 177.300 0.034 0.000 1.204 556 P CA -1.276 61.876 63.100 0.085 0.000 0.768 556 P CB -0.126 31.602 31.700 0.046 0.000 0.842 557 P HA 0.005 nan 4.420 nan 0.000 0.264 557 P C 0.165 177.241 177.300 -0.373 0.000 1.193 557 P CA 0.470 63.099 63.100 -0.784 0.000 0.763 557 P CB 0.245 31.561 31.700 -0.641 0.000 0.810 558 D N 0.968 121.189 120.400 -0.299 0.000 2.402 558 D HA 0.031 4.668 4.640 -0.005 0.000 0.216 558 D C 0.212 176.433 176.300 -0.131 0.000 1.128 558 D CA 0.122 54.079 54.000 -0.072 0.000 0.833 558 D CB -0.504 40.369 40.800 0.121 0.000 0.971 558 D HN 0.124 nan 8.370 nan 0.000 0.503 559 N N 0.245 118.761 118.700 -0.308 0.000 2.547 559 N HA 0.172 4.909 4.740 -0.005 0.000 0.285 559 N C -0.861 174.506 175.510 -0.239 0.000 1.600 559 N CA -0.269 52.562 53.050 -0.366 0.000 0.872 559 N CB 0.185 38.250 38.487 -0.704 0.000 1.412 559 N HN 0.052 nan 8.380 nan 0.000 0.489 560 L N 0.989 122.097 121.223 -0.190 0.000 2.452 560 L HA 0.389 4.726 4.340 -0.005 0.000 0.267 560 L C -1.416 175.406 176.870 -0.081 0.000 1.188 560 L CA -1.378 53.383 54.840 -0.132 0.000 0.821 560 L CB 0.037 42.024 42.059 -0.120 0.000 1.102 560 L HN 0.121 nan 8.230 nan 0.000 0.470 561 P HA 0.048 nan 4.420 nan 0.000 0.269 561 P C -0.605 176.679 177.300 -0.026 0.000 1.209 561 P CA -0.030 63.048 63.100 -0.035 0.000 0.776 561 P CB 0.645 32.328 31.700 -0.029 0.000 0.876 562 T N 1.258 115.804 114.554 -0.013 0.000 2.885 562 T HA 0.623 4.970 4.350 -0.005 0.000 0.285 562 T C -0.473 174.224 174.700 -0.004 0.000 1.019 562 T CA 0.575 62.671 62.100 -0.007 0.000 1.010 562 T CB 0.329 69.199 68.868 0.004 0.000 1.022 562 T HN 0.712 nan 8.240 nan 0.000 0.466 563 A N 0.000 122.818 122.820 -0.004 0.000 2.254 563 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 563 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 563 A CB 0.000 19.001 19.000 0.002 0.000 0.831 563 A HN 0.000 nan 8.150 nan 0.000 0.486