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 3q4d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.198 0.000 1.302 2 I N 3.594 124.130 120.570 -0.057 0.000 2.474 2 I HA 0.372 4.543 4.170 0.000 0.000 0.287 2 I C 0.335 176.442 176.117 -0.017 0.000 1.048 2 I CA -0.630 60.648 61.300 -0.035 0.000 1.383 2 I CB 0.967 38.954 38.000 -0.022 0.000 1.412 2 I HN 0.767 nan 8.210 nan 0.000 0.531 3 I N 5.785 126.350 120.570 -0.009 0.000 2.396 3 I HA 0.030 4.200 4.170 0.000 0.000 0.289 3 I C 1.373 177.505 176.117 0.024 0.000 1.056 3 I CA 0.095 61.404 61.300 0.015 0.000 1.365 3 I CB 0.885 38.898 38.000 0.021 0.000 1.407 3 I HN 0.734 nan 8.210 nan 0.000 0.509 4 T N 1.739 116.318 114.554 0.041 0.000 3.018 4 T HA 0.127 4.477 4.350 0.000 0.000 0.246 4 T C 0.336 175.047 174.700 0.019 0.000 1.026 4 T CA -0.102 62.013 62.100 0.025 0.000 1.081 4 T CB 0.296 69.176 68.868 0.020 0.000 0.970 4 T HN 0.689 nan 8.240 nan 0.000 0.475 5 Q N -0.055 119.775 119.800 0.050 0.000 2.472 5 Q HA 0.675 5.015 4.340 0.000 0.000 0.281 5 Q C -1.927 174.143 176.000 0.117 0.000 0.997 5 Q CA -1.231 54.592 55.803 0.034 0.000 0.828 5 Q CB 2.390 31.089 28.738 -0.065 0.000 1.443 5 Q HN 0.218 nan 8.270 nan 0.000 0.390 6 V N 0.129 120.096 119.914 0.088 0.000 2.735 6 V HA 0.671 4.791 4.120 0.000 0.000 0.310 6 V C -1.497 174.620 176.094 0.039 0.000 1.061 6 V CA -0.196 62.164 62.300 0.101 0.000 0.913 6 V CB 2.083 33.985 31.823 0.132 0.000 1.005 6 V HN 0.955 nan 8.190 nan 0.000 0.428 7 E N 4.615 124.834 120.200 0.031 0.000 2.212 7 E HA 0.699 5.049 4.350 0.000 0.000 0.268 7 E C -1.479 175.047 176.600 -0.122 0.000 0.902 7 E CA -0.683 55.666 56.400 -0.084 0.000 0.779 7 E CB 2.403 32.074 29.700 -0.048 0.000 1.172 7 E HN 0.711 nan 8.360 nan 0.000 0.409 8 L N 2.818 123.887 121.223 -0.256 0.000 2.365 8 L HA 0.500 4.840 4.340 0.000 0.000 0.273 8 L C -1.318 175.510 176.870 -0.071 0.000 1.000 8 L CA -0.668 54.104 54.840 -0.114 0.000 0.819 8 L CB 1.029 42.945 42.059 -0.239 0.000 1.284 8 L HN 0.521 nan 8.230 nan 0.000 0.418 9 Y N 1.084 121.500 120.300 0.194 0.000 2.425 9 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 9 Y C -0.233 175.720 175.900 0.089 0.000 0.969 9 Y CA -1.015 57.167 58.100 0.135 0.000 1.052 9 Y CB 1.871 40.310 38.460 -0.034 0.000 1.215 9 Y HN 0.326 nan 8.280 nan 0.000 0.451 10 K N 1.774 122.183 120.400 0.015 0.000 2.316 10 K HA 0.283 4.603 4.320 0.000 0.000 0.289 10 K C -0.206 176.358 176.600 -0.061 0.000 1.070 10 K CA -0.280 55.927 56.287 -0.133 0.000 0.928 10 K CB 1.066 33.319 32.500 -0.410 0.000 1.039 10 K HN 0.524 nan 8.250 nan 0.000 0.480 11 S N 5.225 120.920 115.700 -0.008 0.000 2.328 11 S HA 0.309 4.779 4.470 0.000 0.000 0.204 11 S C -2.561 172.063 174.600 0.041 0.000 1.475 11 S CA -1.603 56.615 58.200 0.031 0.000 1.148 11 S CB 0.334 63.585 63.200 0.085 0.000 1.077 11 S HN 0.312 nan 8.310 nan 0.000 0.479 12 P HA 0.316 nan 4.420 nan 0.000 0.297 12 P C -0.663 176.659 177.300 0.037 0.000 1.342 12 P CA -0.484 62.606 63.100 -0.016 0.000 0.801 12 P CB 1.407 33.049 31.700 -0.097 0.000 0.920 13 V N 3.904 123.809 119.914 -0.015 0.000 2.540 13 V HA 0.463 4.583 4.120 0.000 0.000 0.302 13 V C -0.208 175.801 176.094 -0.142 0.000 1.035 13 V CA -1.091 61.164 62.300 -0.074 0.000 0.873 13 V CB 1.745 33.461 31.823 -0.178 0.000 0.992 13 V HN 0.409 nan 8.190 nan 0.000 0.428 14 K N 5.382 125.738 120.400 -0.073 0.000 2.237 14 K HA 0.517 4.838 4.320 0.000 0.000 0.270 14 K C -0.764 175.671 176.600 -0.275 0.000 1.015 14 K CA -0.551 55.553 56.287 -0.305 0.000 0.949 14 K CB 0.868 33.207 32.500 -0.270 0.000 0.976 14 K HN 0.819 nan 8.250 nan 0.000 0.472 15 L N 4.400 125.449 121.223 -0.289 0.000 2.357 15 L HA 0.211 4.551 4.340 0.000 0.000 0.273 15 L C 1.360 178.189 176.870 -0.068 0.000 1.080 15 L CA -0.519 54.242 54.840 -0.131 0.000 0.803 15 L CB 1.211 43.226 42.059 -0.074 0.000 1.174 15 L HN 0.751 nan 8.230 nan 0.000 0.443 16 K N 0.642 121.047 120.400 0.007 0.000 1.991 16 K HA -0.068 4.253 4.320 0.000 0.000 0.212 16 K C 0.087 176.699 176.600 0.020 0.000 1.049 16 K CA 1.191 57.490 56.287 0.021 0.000 0.932 16 K CB 0.084 32.617 32.500 0.054 0.000 0.717 16 K HN 0.480 nan 8.250 nan 0.000 0.441 17 E N 0.739 120.969 120.200 0.051 0.000 2.195 17 E HA 0.263 4.614 4.350 0.000 0.000 0.271 17 E C -2.509 174.132 176.600 0.070 0.000 0.923 17 E CA -2.595 53.838 56.400 0.056 0.000 0.790 17 E CB 1.290 31.038 29.700 0.080 0.000 1.155 17 E HN 0.031 nan 8.360 nan 0.000 0.402 18 P HA 0.027 nan 4.420 nan 0.000 0.266 18 P C -0.488 176.906 177.300 0.157 0.000 1.195 18 P CA -0.001 63.145 63.100 0.078 0.000 0.768 18 P CB 0.270 31.996 31.700 0.042 0.000 0.838 19 F N 3.487 123.455 119.950 0.030 0.000 2.410 19 F HA 0.375 4.902 4.527 0.001 0.000 0.349 19 F C 0.208 176.050 175.800 0.070 0.000 1.117 19 F CA -0.353 57.684 58.000 0.062 0.000 1.104 19 F CB 1.083 40.145 39.000 0.103 0.000 1.122 19 F HN 0.126 nan 8.300 nan 0.000 0.483 20 K N 8.559 128.696 120.400 -0.438 0.000 2.502 20 K HA 0.522 4.842 4.320 0.000 0.000 0.254 20 K C -0.924 175.436 176.600 -0.400 0.000 0.947 20 K CA -0.625 55.491 56.287 -0.286 0.000 0.834 20 K CB 2.025 34.439 32.500 -0.143 0.000 1.112 20 K HN 0.674 nan 8.250 nan 0.000 0.427 21 I N -1.789 118.640 120.570 -0.235 0.000 3.170 21 I HA 0.378 4.548 4.170 0.000 0.000 0.312 21 I C 1.376 177.445 176.117 -0.080 0.000 1.085 21 I CA -0.864 60.336 61.300 -0.167 0.000 0.999 21 I CB 1.986 39.940 38.000 -0.077 0.000 1.233 21 I HN 0.537 nan 8.210 nan 0.000 0.467 22 S N 1.493 117.143 115.700 -0.085 0.000 2.442 22 S HA -0.062 4.408 4.470 0.000 0.000 0.236 22 S C 1.474 176.059 174.600 -0.024 0.000 1.007 22 S CA 0.897 59.054 58.200 -0.071 0.000 0.965 22 S CB -0.632 62.493 63.200 -0.125 0.000 0.773 22 S HN 0.707 nan 8.310 nan 0.000 0.504 23 L N 0.790 122.020 121.223 0.012 0.000 2.418 23 L HA 0.370 4.710 4.340 0.000 0.000 0.218 23 L C 1.390 178.294 176.870 0.057 0.000 1.125 23 L CA 0.387 55.257 54.840 0.050 0.000 0.835 23 L CB -0.298 41.823 42.059 0.104 0.000 0.953 23 L HN 0.663 nan 8.230 nan 0.000 0.454 24 G N -0.406 108.422 108.800 0.047 0.000 2.359 24 G HA2 0.214 4.174 3.960 0.000 0.000 0.293 24 G HA3 0.214 4.174 3.960 0.000 0.000 0.293 24 G C -1.613 173.307 174.900 0.032 0.000 1.300 24 G CA -0.849 44.272 45.100 0.036 0.000 0.888 24 G HN -0.132 nan 8.290 nan 0.000 0.541 25 I N 0.344 120.928 120.570 0.023 0.000 2.474 25 I HA 0.578 4.748 4.170 0.000 0.000 0.294 25 I C -0.384 175.756 176.117 0.039 0.000 1.005 25 I CA -0.833 60.485 61.300 0.030 0.000 1.113 25 I CB 1.947 39.958 38.000 0.018 0.000 1.289 25 I HN 0.275 nan 8.210 nan 0.000 0.436 26 L N 4.625 125.902 121.223 0.091 0.000 2.362 26 L HA 0.387 4.728 4.340 0.000 0.000 0.275 26 L C 0.882 177.800 176.870 0.079 0.000 0.998 26 L CA -0.328 54.552 54.840 0.067 0.000 0.820 26 L CB 2.215 44.304 42.059 0.050 0.000 1.270 26 L HN 0.709 nan 8.230 nan 0.000 0.415 27 T N -2.999 111.586 114.554 0.051 0.000 3.037 27 T HA 0.202 4.553 4.350 0.000 0.000 0.251 27 T C 0.636 175.189 174.700 -0.246 0.000 1.079 27 T CA 0.312 62.385 62.100 -0.046 0.000 1.067 27 T CB 0.024 68.883 68.868 -0.015 0.000 0.948 27 T HN 0.444 nan 8.240 nan 0.000 0.496 28 H N 0.146 119.181 119.070 -0.058 0.000 2.821 28 H HA 0.647 5.203 4.556 0.001 0.000 0.373 28 H C -1.019 174.231 175.328 -0.131 0.000 1.165 28 H CA -1.019 54.963 56.048 -0.110 0.000 1.154 28 H CB 2.119 31.820 29.762 -0.101 0.000 1.765 28 H HN 0.248 nan 8.280 nan 0.000 0.549 29 A N 2.718 125.476 122.820 -0.103 0.000 2.650 29 A HA 0.115 4.435 4.320 0.000 0.000 0.320 29 A C 0.002 177.565 177.584 -0.035 0.000 1.466 29 A CA -0.676 51.308 52.037 -0.088 0.000 1.099 29 A CB -0.643 18.216 19.000 -0.234 0.000 1.136 29 A HN 0.541 nan 8.150 nan 0.000 0.532 30 N N 3.257 121.954 118.700 -0.005 0.000 2.555 30 N HA 0.098 4.838 4.740 0.000 0.000 0.244 30 N C -0.733 174.783 175.510 0.010 0.000 1.114 30 N CA 0.066 53.103 53.050 -0.020 0.000 0.963 30 N CB 0.554 39.006 38.487 -0.058 0.000 1.276 30 N HN 0.566 nan 8.380 nan 0.000 0.510 31 N N 0.203 118.929 118.700 0.043 0.000 2.477 31 N HA 0.431 5.171 4.740 0.000 0.000 0.284 31 N C -0.399 175.156 175.510 0.074 0.000 1.182 31 N CA -0.485 52.613 53.050 0.079 0.000 0.949 31 N CB 1.634 40.208 38.487 0.145 0.000 1.204 31 N HN -0.026 nan 8.380 nan 0.000 0.526 32 V N 1.391 121.360 119.914 0.092 0.000 2.487 32 V HA 0.482 4.602 4.120 0.000 0.000 0.298 32 V C -0.028 176.140 176.094 0.124 0.000 1.028 32 V CA -0.657 61.719 62.300 0.127 0.000 0.860 32 V CB 1.332 33.242 31.823 0.146 0.000 0.991 32 V HN 0.468 nan 8.190 nan 0.000 0.427 33 I N 4.581 125.240 120.570 0.147 0.000 2.437 33 I HA 0.590 4.760 4.170 0.000 0.000 0.298 33 I C -0.695 175.513 176.117 0.152 0.000 0.984 33 I CA -0.837 60.539 61.300 0.127 0.000 1.214 33 I CB 2.084 40.059 38.000 -0.041 0.000 1.365 33 I HN 0.248 nan 8.210 nan 0.000 0.469 34 V N 6.215 126.160 119.914 0.050 0.000 2.531 34 V HA 0.483 4.604 4.120 0.000 0.000 0.301 34 V C -0.315 175.713 176.094 -0.109 0.000 1.034 34 V CA -0.708 61.508 62.300 -0.141 0.000 0.865 34 V CB 2.027 33.521 31.823 -0.549 0.000 0.995 34 V HN 0.649 nan 8.190 nan 0.000 0.424 35 R N 4.776 125.214 120.500 -0.103 0.000 2.439 35 R HA 0.632 4.973 4.340 0.000 0.000 0.310 35 R C -1.193 174.982 176.300 -0.209 0.000 0.955 35 R CA -0.579 55.368 56.100 -0.255 0.000 0.853 35 R CB 2.214 32.375 30.300 -0.233 0.000 1.171 35 R HN 0.603 nan 8.270 nan 0.000 0.449 36 I N 3.259 123.678 120.570 -0.251 0.000 2.353 36 I HA 0.254 4.424 4.170 0.000 0.000 0.293 36 I C -0.179 175.819 176.117 -0.197 0.000 0.992 36 I CA -0.731 60.494 61.300 -0.124 0.000 1.268 36 I CB 1.165 39.124 38.000 -0.068 0.000 1.387 36 I HN 0.419 nan 8.210 nan 0.000 0.478 37 H N 2.821 121.866 119.070 -0.041 0.000 2.457 37 H HA 0.401 4.957 4.556 0.000 0.000 0.335 37 H C 0.161 175.486 175.328 -0.004 0.000 1.115 37 H CA -0.356 55.680 56.048 -0.020 0.000 1.219 37 H CB 1.521 31.274 29.762 -0.015 0.000 1.471 37 H HN 0.606 nan 8.280 nan 0.000 0.491 38 T N -0.859 113.766 114.554 0.118 0.000 2.936 38 T HA 0.533 4.884 4.350 0.000 0.000 0.282 38 T C 1.413 176.164 174.700 0.085 0.000 1.003 38 T CA -0.419 61.724 62.100 0.070 0.000 1.005 38 T CB 1.613 70.494 68.868 0.022 0.000 1.097 38 T HN 0.591 nan 8.240 nan 0.000 0.532 39 A N 1.103 123.951 122.820 0.046 0.000 1.930 39 A HA 0.006 4.326 4.320 0.000 0.000 0.217 39 A C 2.420 180.042 177.584 0.062 0.000 1.175 39 A CA 1.705 53.767 52.037 0.043 0.000 0.627 39 A CB -1.382 17.630 19.000 0.019 0.000 0.815 39 A HN 1.173 nan 8.150 nan 0.000 0.443 40 S N -1.584 114.160 115.700 0.074 0.000 2.595 40 S HA 0.298 4.769 4.470 0.000 0.000 0.235 40 S C 1.444 176.164 174.600 0.200 0.000 0.974 40 S CA 1.107 59.382 58.200 0.125 0.000 0.942 40 S CB -0.573 62.693 63.200 0.110 0.000 0.766 40 S HN 1.939 nan 8.310 nan 0.000 0.536 41 G N 0.592 109.495 108.800 0.172 0.000 2.157 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 41 G C -0.030 174.950 174.900 0.134 0.000 0.979 41 G CA 0.098 45.287 45.100 0.148 0.000 0.650 41 G HN 0.692 nan 8.290 nan 0.000 0.529 42 H N -0.525 118.556 119.070 0.019 0.000 2.615 42 H HA 0.530 5.086 4.556 0.000 0.000 0.363 42 H C 0.277 175.558 175.328 -0.078 0.000 1.148 42 H CA 0.328 56.368 56.048 -0.013 0.000 1.401 42 H CB 1.183 30.938 29.762 -0.013 0.000 1.461 42 H HN 0.185 nan 8.280 nan 0.000 0.588 43 I N 1.361 121.911 120.570 -0.033 0.000 2.466 43 I HA 0.239 4.409 4.170 0.000 0.000 0.289 43 I C 0.430 176.444 176.117 -0.172 0.000 1.026 43 I CA -0.574 60.585 61.300 -0.235 0.000 1.078 43 I CB 2.080 39.863 38.000 -0.362 0.000 1.249 43 I HN 0.551 nan 8.210 nan 0.000 0.429 44 G N 5.221 113.888 108.800 -0.223 0.000 2.356 44 G HA2 0.584 4.544 3.960 0.000 0.000 0.322 44 G HA3 0.584 4.544 3.960 0.000 0.000 0.322 44 G C -1.482 173.289 174.900 -0.215 0.000 1.125 44 G CA -0.203 44.823 45.100 -0.124 0.000 0.885 44 G HN 0.396 nan 8.290 nan 0.000 0.467 45 Y N 0.311 120.591 120.300 -0.034 0.000 2.420 45 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 45 Y C 0.828 176.727 175.900 -0.001 0.000 1.094 45 Y CA -0.151 57.950 58.100 0.001 0.000 1.126 45 Y CB 2.758 41.236 38.460 0.030 0.000 1.217 45 Y HN 0.759 nan 8.280 nan 0.000 0.462 46 G N 1.529 110.423 108.800 0.157 0.000 2.696 46 G HA2 0.562 4.522 3.960 0.000 0.000 0.295 46 G HA3 0.562 4.522 3.960 0.000 0.000 0.295 46 G C -2.066 172.906 174.900 0.120 0.000 1.398 46 G CA -0.702 44.450 45.100 0.088 0.000 0.920 46 G HN 0.518 nan 8.290 nan 0.000 0.492 47 E N -1.018 119.248 120.200 0.109 0.000 2.367 47 E HA 0.666 5.016 4.350 0.000 0.000 0.273 47 E C -0.805 175.838 176.600 0.073 0.000 0.903 47 E CA -0.890 55.588 56.400 0.130 0.000 0.764 47 E CB 2.475 32.295 29.700 0.200 0.000 1.252 47 E HN 0.930 nan 8.360 nan 0.000 0.446 48 C N 0.484 119.826 119.300 0.070 0.000 3.086 48 C HA 0.801 5.261 4.460 0.000 0.000 0.311 48 C C -0.685 174.326 174.990 0.035 0.000 1.260 48 C CA -0.777 58.257 59.018 0.026 0.000 1.426 48 C CB 1.151 28.883 27.740 -0.013 0.000 1.826 48 C HN 0.503 nan 8.230 nan 0.000 0.474 49 S N 2.679 118.385 115.700 0.009 0.000 2.252 49 S HA 0.592 5.062 4.470 0.000 0.000 0.187 49 S C -2.792 171.797 174.600 -0.019 0.000 1.587 49 S CA -0.623 57.624 58.200 0.079 0.000 1.215 49 S CB 0.001 63.344 63.200 0.238 0.000 1.085 49 S HN 0.743 nan 8.310 nan 0.000 0.466 50 P HA 0.147 nan 4.420 nan 0.000 0.264 50 P C -1.060 176.282 177.300 0.071 0.000 1.193 50 P CA 0.198 63.204 63.100 -0.157 0.000 0.763 50 P CB 0.021 31.666 31.700 -0.093 0.000 0.810 51 F N 3.193 123.170 119.950 0.045 0.000 2.382 51 F HA 0.310 4.837 4.527 0.000 0.000 0.361 51 F C 1.592 177.425 175.800 0.054 0.000 1.109 51 F CA -0.416 57.615 58.000 0.051 0.000 1.031 51 F CB 0.992 39.944 39.000 -0.080 0.000 1.234 51 F HN 0.276 nan 8.300 nan 0.000 0.445 52 M N 1.120 120.755 119.600 0.059 0.000 2.144 52 M HA -0.187 4.293 4.480 0.000 0.000 0.260 52 M C 2.084 178.446 176.300 0.105 0.000 1.067 52 M CA 2.287 57.625 55.300 0.064 0.000 1.095 52 M CB -0.297 32.308 32.600 0.008 0.000 1.365 52 M HN 0.660 nan 8.290 nan 0.000 0.406 53 T N -2.486 112.156 114.554 0.147 0.000 3.148 53 T HA 0.158 4.508 4.350 0.000 0.000 0.253 53 T C 1.338 176.125 174.700 0.143 0.000 1.134 53 T CA 0.414 62.601 62.100 0.145 0.000 1.051 53 T CB -0.161 68.800 68.868 0.155 0.000 0.959 53 T HN 0.383 nan 8.240 nan 0.000 0.525 54 I N -0.964 119.691 120.570 0.141 0.000 4.046 54 I HA 0.209 4.380 4.170 0.000 0.000 0.285 54 I C 2.117 178.183 176.117 -0.086 0.000 1.183 54 I CA -0.093 61.213 61.300 0.010 0.000 1.337 54 I CB 0.138 38.116 38.000 -0.037 0.000 1.478 54 I HN 0.129 nan 8.210 nan 0.000 0.452 55 H N 1.139 120.196 119.070 -0.022 0.000 2.436 55 H HA 0.111 4.668 4.556 0.000 0.000 0.294 55 H C 1.496 176.817 175.328 -0.012 0.000 1.048 55 H CA 1.277 57.291 56.048 -0.058 0.000 1.353 55 H CB 0.066 29.753 29.762 -0.126 0.000 1.414 55 H HN 0.464 nan 8.280 nan 0.000 0.536 56 G N 0.314 109.194 108.800 0.133 0.000 2.147 56 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 56 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 56 G C -0.238 174.708 174.900 0.078 0.000 1.005 56 G CA 0.345 45.499 45.100 0.090 0.000 0.713 56 G HN 0.485 nan 8.290 nan 0.000 0.515 57 E N -0.515 119.735 120.200 0.083 0.000 2.359 57 E HA 0.737 5.087 4.350 0.000 0.000 0.266 57 E C 0.024 176.634 176.600 0.017 0.000 0.920 57 E CA -0.336 56.084 56.400 0.034 0.000 0.788 57 E CB 2.042 31.736 29.700 -0.010 0.000 1.279 57 E HN 0.534 nan 8.360 nan 0.000 0.438 58 S N -0.025 115.677 115.700 0.003 0.000 2.704 58 S HA 0.313 4.784 4.470 0.000 0.000 0.296 58 S C 0.749 175.344 174.600 -0.009 0.000 1.138 58 S CA -0.796 57.397 58.200 -0.011 0.000 0.875 58 S CB 1.361 64.554 63.200 -0.012 0.000 1.151 58 S HN 0.748 nan 8.310 nan 0.000 0.500 59 M N 0.775 120.364 119.600 -0.019 0.000 2.149 59 M HA -0.148 4.332 4.480 0.000 0.000 0.261 59 M C 0.884 177.197 176.300 0.021 0.000 1.064 59 M CA 2.049 57.345 55.300 -0.006 0.000 1.102 59 M CB -0.611 31.965 32.600 -0.041 0.000 1.369 59 M HN 0.757 nan 8.290 nan 0.000 0.408 60 D N -0.103 120.296 120.400 -0.002 0.000 2.097 60 D HA -0.152 4.488 4.640 0.000 0.000 0.195 60 D C 2.008 178.346 176.300 0.064 0.000 0.989 60 D CA 2.296 56.308 54.000 0.021 0.000 0.827 60 D CB -0.596 40.200 40.800 -0.008 0.000 0.966 60 D HN 0.547 nan 8.370 nan 0.000 0.456 61 T N -0.473 114.104 114.554 0.038 0.000 2.777 61 T HA -0.017 4.333 4.350 0.000 0.000 0.266 61 T C 2.166 176.882 174.700 0.027 0.000 1.040 61 T CA 1.535 63.655 62.100 0.033 0.000 1.141 61 T CB -0.364 68.522 68.868 0.030 0.000 0.868 61 T HN 0.087 nan 8.240 nan 0.000 0.444 62 A N 0.956 123.802 122.820 0.043 0.000 1.902 62 A HA 0.067 4.387 4.320 0.000 0.000 0.217 62 A C 2.059 179.686 177.584 0.073 0.000 1.181 62 A CA 1.476 53.542 52.037 0.048 0.000 0.623 62 A CB -1.265 17.764 19.000 0.049 0.000 0.818 62 A HN 0.509 nan 8.150 nan 0.000 0.443 63 F N 0.764 120.685 119.950 -0.049 0.000 2.216 63 F HA -0.136 4.391 4.527 0.001 0.000 0.300 63 F C 1.919 177.650 175.800 -0.116 0.000 1.085 63 F CA 1.442 59.407 58.000 -0.060 0.000 1.326 63 F CB -0.017 38.947 39.000 -0.059 0.000 1.027 63 F HN 0.203 nan 8.300 nan 0.000 0.497 64 I N -1.613 118.887 120.570 -0.117 0.000 2.296 64 I HA -0.166 4.004 4.170 0.000 0.000 0.242 64 I C 2.230 177.942 176.117 -0.675 0.000 1.087 64 I CA 0.800 61.888 61.300 -0.353 0.000 1.393 64 I CB -1.068 36.797 38.000 -0.225 0.000 1.093 64 I HN -0.159 nan 8.210 nan 0.000 0.421 65 V N 1.955 121.600 119.914 -0.449 0.000 2.392 65 V HA -0.215 3.905 4.120 0.000 0.000 0.249 65 V C 2.740 178.657 176.094 -0.296 0.000 1.059 65 V CA 2.171 64.246 62.300 -0.375 0.000 1.051 65 V CB -1.546 30.262 31.823 -0.025 0.000 0.658 65 V HN 0.585 nan 8.190 nan 0.000 0.455 66 G N -0.792 107.896 108.800 -0.187 0.000 2.469 66 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 66 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 66 G C 1.479 176.303 174.900 -0.127 0.000 1.136 66 G CA 0.966 46.050 45.100 -0.026 0.000 0.759 66 G HN 0.575 nan 8.290 nan 0.000 0.562 67 Q N -0.757 118.863 119.800 -0.300 0.000 2.119 67 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 67 Q C 2.367 178.292 176.000 -0.126 0.000 0.972 67 Q CA 1.225 56.879 55.803 -0.249 0.000 0.847 67 Q CB -0.271 28.264 28.738 -0.339 0.000 0.903 67 Q HN 0.604 nan 8.270 nan 0.000 0.433 68 Y N 0.871 121.100 120.300 -0.118 0.000 2.128 68 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 68 Y C 2.085 177.883 175.900 -0.170 0.000 1.154 68 Y CA 0.775 58.804 58.100 -0.118 0.000 1.149 68 Y CB -0.816 37.584 38.460 -0.100 0.000 0.976 68 Y HN 0.082 nan 8.280 nan 0.000 0.505 69 L N -0.823 120.322 121.223 -0.130 0.000 2.005 69 L HA -0.182 4.158 4.340 0.000 0.000 0.207 69 L C 2.748 179.404 176.870 -0.358 0.000 1.072 69 L CA 1.110 55.723 54.840 -0.378 0.000 0.744 69 L CB -1.133 40.426 42.059 -0.833 0.000 0.895 69 L HN 0.189 nan 8.230 nan 0.000 0.433 70 A N 0.455 123.112 122.820 -0.272 0.000 1.884 70 A HA -0.332 3.989 4.320 0.000 0.000 0.219 70 A C 2.307 179.883 177.584 -0.014 0.000 1.197 70 A CA 2.454 54.493 52.037 0.003 0.000 0.637 70 A CB -0.610 18.467 19.000 0.128 0.000 0.827 70 A HN 0.255 nan 8.150 nan 0.000 0.450 71 K N -0.811 119.575 120.400 -0.024 0.000 2.089 71 K HA -0.143 4.178 4.320 0.000 0.000 0.210 71 K C 1.928 178.514 176.600 -0.023 0.000 1.048 71 K CA 1.744 58.024 56.287 -0.012 0.000 0.926 71 K CB -0.727 31.776 32.500 0.006 0.000 0.714 71 K HN 0.451 nan 8.250 nan 0.000 0.448 72 G N -0.256 108.518 108.800 -0.044 0.000 2.422 72 G HA2 -0.159 3.802 3.960 0.000 0.000 0.218 72 G HA3 -0.159 3.802 3.960 0.000 0.000 0.218 72 G C 1.298 176.173 174.900 -0.041 0.000 1.140 72 G CA 0.567 45.639 45.100 -0.047 0.000 0.775 72 G HN 0.239 nan 8.290 nan 0.000 0.545 73 L N 0.810 122.009 121.223 -0.041 0.000 2.418 73 L HA 0.198 4.538 4.340 0.000 0.000 0.218 73 L C 0.485 177.358 176.870 0.006 0.000 1.125 73 L CA -0.361 54.471 54.840 -0.013 0.000 0.835 73 L CB -0.126 41.943 42.059 0.017 0.000 0.953 73 L HN 0.061 nan 8.230 nan 0.000 0.454 74 I N 1.133 121.707 120.570 0.006 0.000 2.598 74 I HA 0.043 4.214 4.170 0.000 0.000 0.284 74 I C 1.453 177.568 176.117 -0.002 0.000 1.140 74 I CA 1.112 62.417 61.300 0.008 0.000 1.420 74 I CB -0.044 37.958 38.000 0.005 0.000 1.387 74 I HN 0.367 nan 8.210 nan 0.000 0.553 75 G N 4.479 113.278 108.800 -0.003 0.000 2.213 75 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 75 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 75 G C 0.426 175.317 174.900 -0.015 0.000 0.991 75 G CA 0.292 45.386 45.100 -0.009 0.000 0.629 75 G HN 0.824 nan 8.290 nan 0.000 0.517 76 T N -1.333 113.212 114.554 -0.015 0.000 2.824 76 T HA 0.642 4.992 4.350 0.000 0.000 0.277 76 T C 0.506 175.186 174.700 -0.032 0.000 0.975 76 T CA 0.606 62.692 62.100 -0.023 0.000 0.966 76 T CB 1.820 70.675 68.868 -0.022 0.000 1.054 76 T HN 1.051 nan 8.240 nan 0.000 0.533 77 S N -0.217 115.456 115.700 -0.044 0.000 2.430 77 S HA 0.197 4.667 4.470 0.000 0.000 0.289 77 S C 1.663 176.217 174.600 -0.078 0.000 1.143 77 S CA -0.690 57.470 58.200 -0.067 0.000 1.067 77 S CB -0.825 62.330 63.200 -0.075 0.000 0.964 77 S HN 0.958 nan 8.310 nan 0.000 0.485 78 C N 5.235 124.481 119.300 -0.090 0.000 2.413 78 C HA 0.045 4.505 4.460 0.000 0.000 0.292 78 C C 1.983 176.892 174.990 -0.134 0.000 1.435 78 C CA 0.122 59.082 59.018 -0.097 0.000 1.791 78 C CB -1.853 25.828 27.740 -0.098 0.000 1.784 78 C HN 0.860 nan 8.230 nan 0.000 0.548 79 L N 0.507 121.640 121.223 -0.150 0.000 2.341 79 L HA 0.074 4.414 4.340 0.000 0.000 0.214 79 L C 0.805 177.613 176.870 -0.104 0.000 1.115 79 L CA 0.857 55.607 54.840 -0.150 0.000 0.820 79 L CB -0.507 41.440 42.059 -0.187 0.000 0.944 79 L HN 0.237 nan 8.230 nan 0.000 0.452 80 D N 1.032 121.379 120.400 -0.088 0.000 2.801 80 D HA 0.094 4.735 4.640 0.000 0.000 0.232 80 D C 1.567 177.824 176.300 -0.072 0.000 1.128 80 D CA 0.207 54.168 54.000 -0.064 0.000 1.003 80 D CB 0.232 41.004 40.800 -0.048 0.000 1.110 80 D HN 0.251 nan 8.370 nan 0.000 0.477 81 I N -0.254 120.251 120.570 -0.109 0.000 2.163 81 I HA -0.294 3.877 4.170 0.000 0.000 0.243 81 I C 2.259 178.337 176.117 -0.066 0.000 1.085 81 I CA 0.846 62.058 61.300 -0.147 0.000 1.347 81 I CB -0.106 37.690 38.000 -0.339 0.000 1.044 81 I HN 0.104 nan 8.210 nan 0.000 0.408 82 V N 0.265 120.158 119.914 -0.035 0.000 2.261 82 V HA -0.314 3.806 4.120 0.000 0.000 0.246 82 V C 2.695 178.788 176.094 -0.002 0.000 1.047 82 V CA 2.301 64.601 62.300 -0.000 0.000 1.015 82 V CB -0.601 31.228 31.823 0.010 0.000 0.642 82 V HN 0.512 nan 8.190 nan 0.000 0.446 83 S N 0.518 116.211 115.700 -0.012 0.000 2.374 83 S HA -0.260 4.210 4.470 0.000 0.000 0.227 83 S C 1.865 176.457 174.600 -0.013 0.000 1.037 83 S CA 2.195 60.388 58.200 -0.011 0.000 1.024 83 S CB -0.477 62.712 63.200 -0.017 0.000 0.861 83 S HN 0.667 nan 8.310 nan 0.000 0.456 84 N N 1.036 119.723 118.700 -0.020 0.000 2.216 84 N HA 0.075 4.815 4.740 0.000 0.000 0.183 84 N C 1.951 177.454 175.510 -0.012 0.000 1.017 84 N CA 1.255 54.293 53.050 -0.020 0.000 0.861 84 N CB -0.840 37.634 38.487 -0.020 0.000 0.986 84 N HN 0.392 nan 8.380 nan 0.000 0.428 85 S N 1.143 116.845 115.700 0.002 0.000 2.383 85 S HA -0.068 4.402 4.470 0.000 0.000 0.229 85 S C 1.992 176.599 174.600 0.012 0.000 1.030 85 S CA 0.651 58.862 58.200 0.019 0.000 1.002 85 S CB -0.232 62.994 63.200 0.043 0.000 0.829 85 S HN 0.224 nan 8.310 nan 0.000 0.467 86 L N 0.657 121.886 121.223 0.011 0.000 2.109 86 L HA 0.004 4.345 4.340 0.000 0.000 0.207 86 L C 2.131 179.001 176.870 0.000 0.000 1.086 86 L CA 0.704 55.552 54.840 0.013 0.000 0.760 86 L CB -0.238 41.830 42.059 0.015 0.000 0.910 86 L HN 0.252 nan 8.230 nan 0.000 0.437 87 L N -0.648 120.568 121.223 -0.012 0.000 2.046 87 L HA -0.226 4.115 4.340 0.000 0.000 0.208 87 L C 2.320 179.167 176.870 -0.038 0.000 1.077 87 L CA 1.899 56.724 54.840 -0.025 0.000 0.747 87 L CB -0.437 41.603 42.059 -0.031 0.000 0.896 87 L HN 0.247 nan 8.230 nan 0.000 0.432 88 M N -1.110 118.461 119.600 -0.049 0.000 2.117 88 M HA -0.197 4.283 4.480 0.000 0.000 0.262 88 M C 1.794 178.072 176.300 -0.037 0.000 1.065 88 M CA 1.748 57.005 55.300 -0.072 0.000 1.114 88 M CB -0.708 31.832 32.600 -0.100 0.000 1.361 88 M HN 0.175 nan 8.290 nan 0.000 0.408 89 D N 0.802 121.194 120.400 -0.012 0.000 2.144 89 D HA -0.092 4.548 4.640 0.000 0.000 0.199 89 D C 1.974 178.288 176.300 0.024 0.000 0.984 89 D CA 1.564 55.571 54.000 0.011 0.000 0.834 89 D CB -0.157 40.660 40.800 0.028 0.000 0.955 89 D HN 0.358 nan 8.370 nan 0.000 0.465 90 A N 0.221 123.046 122.820 0.008 0.000 2.014 90 A HA -0.062 4.258 4.320 0.000 0.000 0.218 90 A C 2.299 179.878 177.584 -0.010 0.000 1.163 90 A CA 0.546 52.585 52.037 0.004 0.000 0.652 90 A CB -0.452 18.545 19.000 -0.005 0.000 0.808 90 A HN 0.191 nan 8.150 nan 0.000 0.449 91 I N -1.490 119.066 120.570 -0.022 0.000 2.286 91 I HA 0.104 4.274 4.170 0.000 0.000 0.245 91 I C 0.774 176.874 176.117 -0.029 0.000 1.104 91 I CA 1.070 62.346 61.300 -0.040 0.000 1.397 91 I CB 0.182 38.153 38.000 -0.048 0.000 1.072 91 I HN 0.310 nan 8.210 nan 0.000 0.417 92 I N -1.305 119.269 120.570 0.006 0.000 2.710 92 I HA 0.175 4.346 4.170 0.000 0.000 0.290 92 I C -1.148 175.019 176.117 0.084 0.000 1.318 92 I CA -0.804 60.522 61.300 0.043 0.000 1.045 92 I CB 1.962 39.992 38.000 0.051 0.000 1.307 92 I HN -0.107 nan 8.210 nan 0.000 0.424 93 Y N 7.424 127.721 120.300 -0.006 0.000 2.357 93 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 93 Y C 1.039 176.948 175.900 0.015 0.000 1.260 93 Y CA 1.627 59.727 58.100 0.000 0.000 1.425 93 Y CB 0.965 39.420 38.460 -0.008 0.000 1.326 93 Y HN 0.919 nan 8.280 nan 0.000 0.580 94 G N 3.663 111.980 108.800 -0.804 0.000 2.611 94 G HA2 -0.410 3.551 3.960 0.000 0.000 0.301 94 G HA3 -0.410 3.551 3.960 0.000 0.000 0.301 94 G C 0.245 175.033 174.900 -0.186 0.000 1.233 94 G CA 0.349 45.135 45.100 -0.523 0.000 0.993 94 G HN 1.261 nan 8.290 nan 0.000 0.553 95 N N -0.540 118.110 118.700 -0.085 0.000 2.716 95 N HA -0.219 4.521 4.740 0.000 0.000 0.250 95 N C 1.520 177.015 175.510 -0.025 0.000 1.033 95 N CA 1.190 54.223 53.050 -0.027 0.000 0.727 95 N CB -0.962 37.525 38.487 -0.000 0.000 0.950 95 N HN 0.685 nan 8.380 nan 0.000 0.541 96 S N -0.267 115.419 115.700 -0.024 0.000 2.370 96 S HA -0.185 4.285 4.470 0.000 0.000 0.226 96 S C 2.152 176.760 174.600 0.014 0.000 1.033 96 S CA 1.187 59.390 58.200 0.005 0.000 1.011 96 S CB -0.163 63.055 63.200 0.029 0.000 0.852 96 S HN 0.746 nan 8.310 nan 0.000 0.457 97 C N 1.397 120.674 119.300 -0.038 0.000 2.388 97 C HA -0.136 4.324 4.460 0.000 0.000 0.277 97 C C 2.460 177.415 174.990 -0.059 0.000 1.210 97 C CA 1.179 60.093 59.018 -0.174 0.000 1.743 97 C CB -1.255 26.157 27.740 -0.546 0.000 2.047 97 C HN 0.574 nan 8.230 nan 0.000 0.458 98 I N 1.135 121.696 120.570 -0.016 0.000 2.226 98 I HA -0.139 4.032 4.170 0.000 0.000 0.245 98 I C 2.419 178.650 176.117 0.191 0.000 1.100 98 I CA 1.784 63.136 61.300 0.088 0.000 1.374 98 I CB -0.706 37.351 38.000 0.094 0.000 1.057 98 I HN 0.342 nan 8.210 nan 0.000 0.413 99 K N 0.312 120.781 120.400 0.115 0.000 2.074 99 K HA -0.226 4.094 4.320 0.000 0.000 0.209 99 K C 2.313 179.020 176.600 0.179 0.000 1.048 99 K CA 2.021 58.385 56.287 0.128 0.000 0.926 99 K CB -0.447 32.081 32.500 0.046 0.000 0.713 99 K HN 0.595 nan 8.250 nan 0.000 0.444 100 S N 0.844 116.617 115.700 0.123 0.000 2.370 100 S HA -0.192 4.279 4.470 0.000 0.000 0.226 100 S C 2.241 176.917 174.600 0.128 0.000 1.033 100 S CA 1.178 59.447 58.200 0.115 0.000 1.011 100 S CB -0.398 62.849 63.200 0.079 0.000 0.852 100 S HN 0.318 nan 8.310 nan 0.000 0.457 101 A N 1.056 123.947 122.820 0.119 0.000 1.883 101 A HA 0.061 4.381 4.320 0.000 0.000 0.217 101 A C 1.968 179.569 177.584 0.029 0.000 1.186 101 A CA 1.573 53.646 52.037 0.060 0.000 0.624 101 A CB -1.213 17.796 19.000 0.015 0.000 0.822 101 A HN 0.579 nan 8.150 nan 0.000 0.444 102 F N -0.115 119.861 119.950 0.044 0.000 2.134 102 F HA -0.178 4.350 4.527 0.000 0.000 0.299 102 F C 2.297 178.128 175.800 0.051 0.000 1.097 102 F CA 1.730 59.751 58.000 0.035 0.000 1.264 102 F CB -0.535 38.475 39.000 0.016 0.000 1.001 102 F HN 0.332 nan 8.300 nan 0.000 0.479 103 N N 0.864 119.717 118.700 0.256 0.000 2.043 103 N HA -0.200 4.540 4.740 0.000 0.000 0.193 103 N C 1.794 177.461 175.510 0.261 0.000 1.037 103 N CA 1.662 54.846 53.050 0.224 0.000 0.851 103 N CB -0.334 38.287 38.487 0.223 0.000 1.027 103 N HN 0.190 nan 8.380 nan 0.000 0.422 104 I N 0.302 120.994 120.570 0.204 0.000 2.151 104 I HA -0.331 3.839 4.170 0.000 0.000 0.243 104 I C 2.315 178.520 176.117 0.147 0.000 1.080 104 I CA 1.396 62.801 61.300 0.174 0.000 1.339 104 I CB -0.501 37.556 38.000 0.094 0.000 1.039 104 I HN 0.265 nan 8.210 nan 0.000 0.409 105 A N 0.746 123.614 122.820 0.081 0.000 1.933 105 A HA -0.157 4.163 4.320 0.000 0.000 0.218 105 A C 2.302 179.900 177.584 0.024 0.000 1.175 105 A CA 1.381 53.435 52.037 0.029 0.000 0.628 105 A CB -0.837 18.127 19.000 -0.059 0.000 0.814 105 A HN 0.400 nan 8.150 nan 0.000 0.444 106 L N -2.275 118.970 121.223 0.038 0.000 2.042 106 L HA -0.231 4.109 4.340 0.000 0.000 0.210 106 L C 2.574 179.393 176.870 -0.085 0.000 1.076 106 L CA 1.545 56.364 54.840 -0.035 0.000 0.749 106 L CB -0.663 41.362 42.059 -0.056 0.000 0.893 106 L HN 0.448 nan 8.230 nan 0.000 0.432 107 Y N 0.049 120.346 120.300 -0.004 0.000 2.181 107 Y HA -0.290 4.261 4.550 0.000 0.000 0.288 107 Y C 2.484 178.304 175.900 -0.133 0.000 1.146 107 Y CA 1.705 59.791 58.100 -0.024 0.000 1.164 107 Y CB -0.378 38.113 38.460 0.051 0.000 0.982 107 Y HN 0.237 nan 8.280 nan 0.000 0.515 108 D N 0.020 120.457 120.400 0.062 0.000 2.127 108 D HA -0.192 4.449 4.640 0.000 0.000 0.190 108 D C 2.099 178.355 176.300 -0.072 0.000 1.000 108 D CA 1.307 55.296 54.000 -0.017 0.000 0.839 108 D CB -0.244 40.572 40.800 0.027 0.000 0.955 108 D HN 0.083 nan 8.370 nan 0.000 0.446 109 L N 0.732 121.915 121.223 -0.067 0.000 2.013 109 L HA -0.127 4.213 4.340 0.000 0.000 0.212 109 L C 2.600 179.371 176.870 -0.164 0.000 1.073 109 L CA 1.881 56.671 54.840 -0.083 0.000 0.753 109 L CB -1.690 40.314 42.059 -0.091 0.000 0.890 109 L HN 0.105 nan 8.230 nan 0.000 0.432 110 A N -0.795 121.865 122.820 -0.267 0.000 1.902 110 A HA -0.121 4.199 4.320 0.000 0.000 0.217 110 A C 2.499 179.633 177.584 -0.749 0.000 1.181 110 A CA 1.861 53.637 52.037 -0.434 0.000 0.623 110 A CB -0.751 17.977 19.000 -0.452 0.000 0.818 110 A HN 0.409 nan 8.150 nan 0.000 0.443 111 A N -0.738 121.550 122.820 -0.887 0.000 1.902 111 A HA -0.225 4.095 4.320 0.000 0.000 0.217 111 A C 2.113 179.523 177.584 -0.290 0.000 1.181 111 A CA 1.691 53.286 52.037 -0.737 0.000 0.623 111 A CB -0.644 18.104 19.000 -0.420 0.000 0.818 111 A HN 0.645 nan 8.150 nan 0.000 0.443 112 Q N -1.655 118.049 119.800 -0.160 0.000 2.152 112 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 112 Q C 2.020 178.029 176.000 0.015 0.000 0.985 112 Q CA 1.929 57.725 55.803 -0.012 0.000 0.863 112 Q CB -0.313 28.492 28.738 0.111 0.000 0.904 112 Q HN 0.947 nan 8.270 nan 0.000 0.422 113 H N -0.474 118.510 119.070 -0.143 0.000 2.462 113 H HA 0.061 4.617 4.556 0.000 0.000 0.292 113 H C 1.478 176.759 175.328 -0.078 0.000 1.049 113 H CA 1.338 57.304 56.048 -0.138 0.000 1.334 113 H CB 0.161 29.811 29.762 -0.187 0.000 1.404 113 H HN 0.231 nan 8.280 nan 0.000 0.544 114 A N -0.586 122.176 122.820 -0.096 0.000 2.238 114 A HA 0.318 4.638 4.320 0.000 0.000 0.210 114 A C 1.832 179.388 177.584 -0.046 0.000 1.179 114 A CA 0.612 52.621 52.037 -0.047 0.000 0.827 114 A CB -0.589 18.487 19.000 0.127 0.000 0.856 114 A HN 0.682 nan 8.150 nan 0.000 0.488 115 G N -0.785 107.979 108.800 -0.060 0.000 2.221 115 G HA2 -0.208 3.753 3.960 0.000 0.000 0.265 115 G HA3 -0.208 3.753 3.960 0.000 0.000 0.265 115 G C -0.141 174.743 174.900 -0.026 0.000 1.041 115 G CA 0.658 45.736 45.100 -0.037 0.000 0.807 115 G HN 0.508 nan 8.290 nan 0.000 0.502 116 L N 0.268 121.473 121.223 -0.030 0.000 2.370 116 L HA 0.595 4.936 4.340 0.000 0.000 0.266 116 L C -1.919 174.905 176.870 -0.076 0.000 1.002 116 L CA -2.780 52.038 54.840 -0.036 0.000 0.818 116 L CB 2.460 44.537 42.059 0.030 0.000 1.325 116 L HN -0.124 nan 8.230 nan 0.000 0.418 117 P HA -0.000 nan 4.420 nan 0.000 0.269 117 P C 0.867 178.063 177.300 -0.173 0.000 1.215 117 P CA -0.194 62.834 63.100 -0.119 0.000 0.780 117 P CB 1.230 32.860 31.700 -0.116 0.000 0.898 118 L N 2.514 123.567 121.223 -0.283 0.000 2.021 118 L HA -0.273 4.067 4.340 0.000 0.000 0.215 118 L C 2.679 179.585 176.870 0.060 0.000 1.074 118 L CA 2.284 56.983 54.840 -0.236 0.000 0.760 118 L CB -0.888 40.747 42.059 -0.708 0.000 0.889 118 L HN 0.449 nan 8.230 nan 0.000 0.433 119 Y N -0.875 119.619 120.300 0.323 0.000 2.165 119 Y HA -0.184 4.366 4.550 0.001 0.000 0.286 119 Y C 2.318 178.318 175.900 0.166 0.000 1.155 119 Y CA 1.116 59.389 58.100 0.288 0.000 1.164 119 Y CB -1.246 37.396 38.460 0.303 0.000 0.978 119 Y HN 0.101 nan 8.280 nan 0.000 0.513 120 A N 0.362 122.898 122.820 -0.475 0.000 1.929 120 A HA -0.096 4.224 4.320 0.000 0.000 0.216 120 A C 2.137 179.708 177.584 -0.022 0.000 1.176 120 A CA 1.142 53.031 52.037 -0.247 0.000 0.628 120 A CB -1.431 17.323 19.000 -0.411 0.000 0.816 120 A HN 0.624 nan 8.150 nan 0.000 0.444 121 F N 0.536 120.418 119.950 -0.114 0.000 2.269 121 F HA -0.039 4.488 4.527 0.000 0.000 0.301 121 F C 1.484 177.298 175.800 0.024 0.000 1.082 121 F CA 1.248 59.232 58.000 -0.027 0.000 1.360 121 F CB -0.092 38.904 39.000 -0.006 0.000 1.041 121 F HN 0.119 nan 8.300 nan 0.000 0.512 122 L N -0.331 120.882 121.223 -0.017 0.000 2.591 122 L HA 0.236 4.576 4.340 0.000 0.000 0.228 122 L C 1.643 178.477 176.870 -0.060 0.000 1.133 122 L CA 0.626 55.419 54.840 -0.079 0.000 0.880 122 L CB -0.814 41.252 42.059 0.012 0.000 1.033 122 L HN 0.386 nan 8.230 nan 0.000 0.450 123 G N -0.029 108.749 108.800 -0.037 0.000 2.132 123 G HA2 -0.201 3.760 3.960 0.000 0.000 0.234 123 G HA3 -0.201 3.760 3.960 0.000 0.000 0.234 123 G C 0.422 175.355 174.900 0.055 0.000 0.989 123 G CA -0.127 44.968 45.100 -0.008 0.000 0.676 123 G HN 0.505 nan 8.290 nan 0.000 0.522 124 G N -0.528 108.348 108.800 0.127 0.000 2.531 124 G HA2 0.838 4.798 3.960 0.000 0.000 0.313 124 G HA3 0.838 4.798 3.960 0.000 0.000 0.313 124 G C -0.206 174.855 174.900 0.267 0.000 1.238 124 G CA -0.134 45.075 45.100 0.182 0.000 0.994 124 G HN 0.947 nan 8.290 nan 0.000 0.493 125 K N -0.613 119.910 120.400 0.204 0.000 2.575 125 K HA 0.340 4.660 4.320 0.000 0.000 0.279 125 K C -1.335 175.260 176.600 -0.008 0.000 0.969 125 K CA -1.004 55.393 56.287 0.184 0.000 0.868 125 K CB 2.075 34.649 32.500 0.123 0.000 1.457 125 K HN 0.310 nan 8.250 nan 0.000 0.426 126 K N 2.016 122.371 120.400 -0.076 0.000 2.111 126 K HA 0.046 4.366 4.320 0.000 0.000 0.249 126 K C -0.727 175.826 176.600 -0.079 0.000 1.157 126 K CA 0.015 56.201 56.287 -0.170 0.000 1.048 126 K CB -0.099 32.275 32.500 -0.210 0.000 1.498 126 K HN 0.595 nan 8.250 nan 0.000 0.344 127 D N 1.468 121.831 120.400 -0.060 0.000 2.535 127 D HA 0.020 4.660 4.640 0.000 0.000 0.229 127 D C -0.344 175.933 176.300 -0.039 0.000 1.238 127 D CA -0.417 53.563 54.000 -0.035 0.000 0.824 127 D CB 0.245 41.038 40.800 -0.011 0.000 1.045 127 D HN 0.336 nan 8.370 nan 0.000 0.500 128 K N -0.069 120.294 120.400 -0.061 0.000 2.579 128 K HA 0.471 4.791 4.320 0.000 0.000 0.284 128 K C -0.779 175.763 176.600 -0.097 0.000 0.990 128 K CA -1.194 55.060 56.287 -0.055 0.000 0.880 128 K CB 1.395 33.883 32.500 -0.019 0.000 1.488 128 K HN 0.050 nan 8.250 nan 0.000 0.425 129 I N -0.470 120.045 120.570 -0.092 0.000 2.395 129 I HA 0.423 4.593 4.170 0.000 0.000 0.289 129 I C -0.549 175.422 176.117 -0.243 0.000 1.023 129 I CA -0.842 60.374 61.300 -0.140 0.000 1.350 129 I CB 0.575 38.517 38.000 -0.096 0.000 1.409 129 I HN 0.463 nan 8.210 nan 0.000 0.507 130 I N 5.936 126.270 120.570 -0.393 0.000 2.304 130 I HA 0.276 4.446 4.170 0.000 0.000 0.291 130 I C -0.069 175.748 176.117 -0.501 0.000 1.018 130 I CA -0.037 60.785 61.300 -0.798 0.000 1.260 130 I CB 1.172 38.699 38.000 -0.788 0.000 1.390 130 I HN 0.706 nan 8.210 nan 0.000 0.475 131 Q N 5.217 124.786 119.800 -0.385 0.000 2.310 131 Q HA 0.323 4.664 4.340 0.000 0.000 0.270 131 Q C -0.781 175.243 176.000 0.041 0.000 1.025 131 Q CA -0.494 55.259 55.803 -0.085 0.000 0.772 131 Q CB 2.142 30.891 28.738 0.018 0.000 1.253 131 Q HN 0.629 nan 8.270 nan 0.000 0.450 132 T N 2.317 116.909 114.554 0.063 0.000 2.913 132 T HA 0.260 4.610 4.350 0.000 0.000 0.287 132 T C -0.274 174.539 174.700 0.187 0.000 1.008 132 T CA -0.432 61.727 62.100 0.099 0.000 1.067 132 T CB 0.599 69.559 68.868 0.154 0.000 0.996 132 T HN 0.772 nan 8.240 nan 0.000 0.513 133 D N 1.463 121.924 120.400 0.103 0.000 2.478 133 D HA 0.330 4.970 4.640 0.000 0.000 0.274 133 D C -1.001 175.287 176.300 -0.020 0.000 1.234 133 D CA -0.302 53.746 54.000 0.080 0.000 1.069 133 D CB 0.268 41.089 40.800 0.034 0.000 1.113 133 D HN 0.592 nan 8.370 nan 0.000 0.571 134 Y N -2.045 118.113 120.300 -0.236 0.000 2.504 134 Y HA 0.396 4.946 4.550 0.001 0.000 0.344 134 Y C -1.084 174.714 175.900 -0.170 0.000 1.023 134 Y CA -0.791 57.084 58.100 -0.375 0.000 1.020 134 Y CB 2.407 40.340 38.460 -0.879 0.000 1.282 134 Y HN 0.364 nan 8.280 nan 0.000 0.454 135 T N 4.896 119.331 114.554 -0.199 0.000 2.767 135 T HA 0.409 4.760 4.350 0.000 0.000 0.288 135 T C -0.939 173.816 174.700 0.092 0.000 0.963 135 T CA -0.509 61.578 62.100 -0.021 0.000 1.019 135 T CB 0.826 69.710 68.868 0.027 0.000 0.923 135 T HN 0.365 nan 8.240 nan 0.000 0.468 136 V N 4.127 124.078 119.914 0.061 0.000 2.348 136 V HA 0.224 4.344 4.120 0.000 0.000 0.270 136 V C 0.729 176.807 176.094 -0.028 0.000 1.037 136 V CA -0.612 61.717 62.300 0.047 0.000 0.872 136 V CB 0.952 32.793 31.823 0.030 0.000 1.002 136 V HN 0.976 nan 8.190 nan 0.000 0.464 137 S N 4.604 120.277 115.700 -0.046 0.000 2.566 137 S HA 0.238 4.709 4.470 0.000 0.000 0.280 137 S C 0.178 174.715 174.600 -0.106 0.000 1.343 137 S CA -0.184 57.925 58.200 -0.152 0.000 1.036 137 S CB 0.503 63.622 63.200 -0.136 0.000 0.866 137 S HN 0.672 nan 8.310 nan 0.000 0.526 138 I N 2.766 123.255 120.570 -0.136 0.000 2.436 138 I HA 0.126 4.296 4.170 0.000 0.000 0.289 138 I C 0.099 176.181 176.117 -0.059 0.000 1.083 138 I CA 0.586 61.833 61.300 -0.089 0.000 1.372 138 I CB -0.073 37.868 38.000 -0.098 0.000 1.408 138 I HN 0.560 nan 8.210 nan 0.000 0.516 139 D N 5.656 126.034 120.400 -0.037 0.000 2.895 139 D HA 0.149 4.789 4.640 0.000 0.000 0.320 139 D C -1.041 175.249 176.300 -0.016 0.000 1.249 139 D CA -0.465 53.523 54.000 -0.020 0.000 0.997 139 D CB 1.364 42.158 40.800 -0.009 0.000 1.430 139 D HN 0.404 nan 8.370 nan 0.000 0.558 140 E N 0.999 121.196 120.200 -0.005 0.000 2.414 140 E HA 0.059 4.409 4.350 0.000 0.000 0.263 140 E C -1.796 174.787 176.600 -0.028 0.000 1.000 140 E CA -1.019 55.376 56.400 -0.009 0.000 0.914 140 E CB 1.346 31.058 29.700 0.020 0.000 0.948 140 E HN 0.028 nan 8.360 nan 0.000 0.444 141 P HA -0.164 nan 4.420 nan 0.000 0.216 141 P C 0.879 178.105 177.300 -0.124 0.000 1.150 141 P CA 1.228 64.246 63.100 -0.136 0.000 0.837 141 P CB 0.088 31.656 31.700 -0.220 0.000 0.786 142 H N -0.545 118.523 119.070 -0.004 0.000 2.321 142 H HA -0.072 4.484 4.556 0.001 0.000 0.300 142 H C 2.016 177.344 175.328 -0.000 0.000 1.087 142 H CA 1.202 57.249 56.048 -0.001 0.000 1.319 142 H CB -0.625 29.138 29.762 0.001 0.000 1.379 142 H HN 0.008 nan 8.280 nan 0.000 0.501 143 K N 1.069 121.543 120.400 0.123 0.000 2.044 143 K HA -0.143 4.177 4.320 0.000 0.000 0.210 143 K C 2.281 178.907 176.600 0.043 0.000 1.049 143 K CA 1.262 57.589 56.287 0.066 0.000 0.927 143 K CB -0.371 32.156 32.500 0.046 0.000 0.713 143 K HN 0.299 nan 8.250 nan 0.000 0.443 144 M N -0.447 119.167 119.600 0.023 0.000 2.117 144 M HA -0.147 4.333 4.480 0.000 0.000 0.262 144 M C 2.318 178.627 176.300 0.015 0.000 1.065 144 M CA 1.634 56.940 55.300 0.008 0.000 1.114 144 M CB -0.331 32.260 32.600 -0.015 0.000 1.361 144 M HN 0.134 nan 8.290 nan 0.000 0.408 145 A N 0.567 123.399 122.820 0.021 0.000 1.902 145 A HA -0.064 4.256 4.320 0.000 0.000 0.217 145 A C 2.397 180.004 177.584 0.038 0.000 1.181 145 A CA 1.933 53.987 52.037 0.029 0.000 0.623 145 A CB -0.969 18.059 19.000 0.047 0.000 0.818 145 A HN 0.488 nan 8.150 nan 0.000 0.443 146 A N 0.210 123.059 122.820 0.048 0.000 1.883 146 A HA -0.237 4.083 4.320 0.000 0.000 0.217 146 A C 1.777 179.377 177.584 0.027 0.000 1.186 146 A CA 2.045 54.104 52.037 0.037 0.000 0.624 146 A CB -0.689 18.334 19.000 0.039 0.000 0.822 146 A HN 0.478 nan 8.150 nan 0.000 0.444 147 D N -0.008 120.410 120.400 0.030 0.000 2.117 147 D HA -0.049 4.591 4.640 0.000 0.000 0.197 147 D C 2.233 178.546 176.300 0.022 0.000 0.987 147 D CA 1.497 55.514 54.000 0.028 0.000 0.829 147 D CB -0.514 40.312 40.800 0.043 0.000 0.961 147 D HN 0.437 nan 8.370 nan 0.000 0.460 148 A N 0.692 123.527 122.820 0.025 0.000 1.908 148 A HA -0.154 4.166 4.320 0.000 0.000 0.218 148 A C 2.545 180.143 177.584 0.023 0.000 1.181 148 A CA 1.332 53.384 52.037 0.025 0.000 0.627 148 A CB -0.766 18.247 19.000 0.022 0.000 0.818 148 A HN 0.146 nan 8.150 nan 0.000 0.445 149 V N -0.254 119.673 119.914 0.021 0.000 2.237 149 V HA -0.306 3.814 4.120 0.000 0.000 0.245 149 V C 2.731 178.832 176.094 0.012 0.000 1.046 149 V CA 2.400 64.711 62.300 0.019 0.000 1.007 149 V CB -0.870 30.965 31.823 0.019 0.000 0.638 149 V HN 0.694 nan 8.190 nan 0.000 0.445 150 Q N 0.061 119.864 119.800 0.004 0.000 2.173 150 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 150 Q C 1.869 177.858 176.000 -0.018 0.000 0.989 150 Q CA 2.147 57.945 55.803 -0.009 0.000 0.872 150 Q CB -0.558 28.172 28.738 -0.015 0.000 0.909 150 Q HN 0.690 nan 8.270 nan 0.000 0.420 151 I N -0.173 120.381 120.570 -0.026 0.000 2.252 151 I HA -0.254 3.916 4.170 0.000 0.000 0.245 151 I C 2.431 178.606 176.117 0.097 0.000 1.102 151 I CA 1.336 62.622 61.300 -0.023 0.000 1.385 151 I CB -0.343 37.617 38.000 -0.068 0.000 1.064 151 I HN 0.237 nan 8.210 nan 0.000 0.414 152 K N 1.373 121.811 120.400 0.062 0.000 2.057 152 K HA -0.212 4.108 4.320 0.000 0.000 0.206 152 K C 2.205 178.824 176.600 0.032 0.000 1.050 152 K CA 1.372 57.697 56.287 0.062 0.000 0.935 152 K CB 0.009 32.534 32.500 0.042 0.000 0.715 152 K HN 0.110 nan 8.250 nan 0.000 0.439 153 K N 0.445 120.854 120.400 0.016 0.000 2.103 153 K HA -0.121 4.199 4.320 0.000 0.000 0.207 153 K C 1.515 178.103 176.600 -0.021 0.000 1.048 153 K CA 1.495 57.780 56.287 -0.003 0.000 0.930 153 K CB -0.021 32.476 32.500 -0.005 0.000 0.716 153 K HN 0.171 nan 8.250 nan 0.000 0.444 154 N N -0.602 118.092 118.700 -0.010 0.000 2.550 154 N HA -0.048 4.693 4.740 0.000 0.000 0.186 154 N C 0.923 176.326 175.510 -0.178 0.000 1.110 154 N CA 1.184 54.201 53.050 -0.054 0.000 0.912 154 N CB 0.694 39.191 38.487 0.017 0.000 0.968 154 N HN 0.473 nan 8.380 nan 0.000 0.448 155 G N -0.716 108.009 108.800 -0.126 0.000 2.179 155 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 155 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 155 G C -0.099 174.679 174.900 -0.203 0.000 0.990 155 G CA -0.569 44.420 45.100 -0.184 0.000 0.646 155 G HN 0.201 nan 8.290 nan 0.000 0.517 156 F N 1.550 121.488 119.950 -0.020 0.000 2.529 156 F HA 0.443 4.970 4.527 0.000 0.000 0.365 156 F C 1.595 177.406 175.800 0.017 0.000 1.102 156 F CA 0.503 58.510 58.000 0.013 0.000 1.271 156 F CB 0.795 39.810 39.000 0.025 0.000 1.120 156 F HN 0.132 nan 8.300 nan 0.000 0.579 157 E N 2.247 122.571 120.200 0.207 0.000 2.460 157 E HA 0.230 4.580 4.350 0.000 0.000 0.200 157 E C -0.230 176.441 176.600 0.117 0.000 1.011 157 E CA 0.273 56.745 56.400 0.120 0.000 0.912 157 E CB 0.547 30.291 29.700 0.074 0.000 0.953 157 E HN 0.422 nan 8.360 nan 0.000 0.494 158 I N 1.822 122.485 120.570 0.155 0.000 2.466 158 I HA 0.368 4.539 4.170 0.000 0.000 0.289 158 I C -0.583 175.589 176.117 0.092 0.000 1.026 158 I CA -0.697 60.664 61.300 0.101 0.000 1.078 158 I CB 2.053 40.112 38.000 0.098 0.000 1.249 158 I HN -0.152 nan 8.210 nan 0.000 0.429 159 I N 5.513 126.112 120.570 0.048 0.000 2.404 159 I HA 0.356 4.526 4.170 0.000 0.000 0.293 159 I C -0.245 175.874 176.117 0.004 0.000 0.992 159 I CA -0.733 60.590 61.300 0.039 0.000 1.149 159 I CB 2.040 40.063 38.000 0.040 0.000 1.315 159 I HN 0.516 nan 8.210 nan 0.000 0.446 160 K N 6.264 126.667 120.400 0.005 0.000 2.265 160 K HA 0.583 4.903 4.320 0.000 0.000 0.267 160 K C -1.431 175.163 176.600 -0.010 0.000 0.994 160 K CA -0.460 55.819 56.287 -0.013 0.000 0.860 160 K CB 1.373 33.866 32.500 -0.012 0.000 1.099 160 K HN 0.414 nan 8.250 nan 0.000 0.448 161 V N 4.804 124.705 119.914 -0.022 0.000 2.435 161 V HA 0.301 4.421 4.120 0.000 0.000 0.290 161 V C -0.283 175.781 176.094 -0.050 0.000 1.030 161 V CA -1.005 61.279 62.300 -0.028 0.000 0.881 161 V CB 1.450 33.259 31.823 -0.024 0.000 0.983 161 V HN 0.672 nan 8.190 nan 0.000 0.445 162 K N 4.462 124.818 120.400 -0.073 0.000 2.284 162 K HA 0.467 4.787 4.320 0.000 0.000 0.287 162 K C -0.170 176.370 176.600 -0.100 0.000 1.081 162 K CA -0.014 56.207 56.287 -0.110 0.000 0.910 162 K CB 1.487 33.891 32.500 -0.160 0.000 1.088 162 K HN 0.658 nan 8.250 nan 0.000 0.478 163 V N -1.241 118.599 119.914 -0.123 0.000 3.302 163 V HA 0.937 5.058 4.120 0.000 0.000 0.304 163 V C 0.799 176.741 176.094 -0.253 0.000 1.209 163 V CA -0.170 62.069 62.300 -0.101 0.000 1.032 163 V CB 1.438 33.277 31.823 0.026 0.000 1.219 163 V HN 0.798 nan 8.190 nan 0.000 0.469 164 G N -1.758 106.897 108.800 -0.242 0.000 2.276 164 G HA2 0.159 4.119 3.960 0.000 0.000 0.177 164 G HA3 0.159 4.119 3.960 0.000 0.000 0.177 164 G C 0.341 175.208 174.900 -0.056 0.000 1.017 164 G CA 0.153 44.980 45.100 -0.455 0.000 0.750 164 G HN 1.504 nan 8.290 nan 0.000 0.506 165 G N 0.658 109.533 108.800 0.127 0.000 2.582 165 G HA2 0.622 4.582 3.960 0.000 0.000 0.232 165 G HA3 0.622 4.582 3.960 0.000 0.000 0.232 165 G C 0.931 175.981 174.900 0.250 0.000 1.458 165 G CA 0.727 45.915 45.100 0.145 0.000 1.062 165 G HN 1.497 nan 8.290 nan 0.000 0.566 166 S N -1.016 114.772 115.700 0.147 0.000 2.584 166 S HA 0.105 4.576 4.470 0.000 0.000 0.270 166 S C 1.397 176.044 174.600 0.078 0.000 1.346 166 S CA 0.290 58.554 58.200 0.107 0.000 1.018 166 S CB 1.479 64.710 63.200 0.053 0.000 0.899 166 S HN 0.730 nan 8.310 nan 0.000 0.542 167 K N 1.053 121.446 120.400 -0.013 0.000 2.032 167 K HA -0.201 4.119 4.320 0.000 0.000 0.209 167 K C 1.982 178.554 176.600 -0.047 0.000 1.048 167 K CA 1.885 58.113 56.287 -0.097 0.000 0.927 167 K CB -0.381 32.035 32.500 -0.141 0.000 0.712 167 K HN 0.810 nan 8.250 nan 0.000 0.441 168 E N 0.343 120.528 120.200 -0.025 0.000 2.049 168 E HA -0.232 4.119 4.350 0.000 0.000 0.198 168 E C 2.047 178.640 176.600 -0.012 0.000 1.007 168 E CA 1.430 57.820 56.400 -0.017 0.000 0.809 168 E CB -0.120 29.574 29.700 -0.010 0.000 0.749 168 E HN 0.196 nan 8.360 nan 0.000 0.450 169 L N 1.269 122.495 121.223 0.004 0.000 2.141 169 L HA -0.137 4.203 4.340 0.000 0.000 0.209 169 L C 1.489 178.363 176.870 0.007 0.000 1.094 169 L CA 1.727 56.568 54.840 0.002 0.000 0.763 169 L CB -0.173 41.896 42.059 0.016 0.000 0.908 169 L HN -0.018 nan 8.230 nan 0.000 0.437 170 D N -1.296 119.133 120.400 0.049 0.000 2.149 170 D HA -0.109 4.531 4.640 0.000 0.000 0.201 170 D C 2.332 178.630 176.300 -0.003 0.000 0.972 170 D CA 1.206 55.252 54.000 0.077 0.000 0.835 170 D CB -0.006 40.938 40.800 0.239 0.000 0.966 170 D HN 0.188 nan 8.370 nan 0.000 0.476 171 V N 0.800 120.695 119.914 -0.032 0.000 2.358 171 V HA -0.195 3.925 4.120 0.000 0.000 0.246 171 V C 2.396 178.405 176.094 -0.142 0.000 1.047 171 V CA 1.627 63.874 62.300 -0.088 0.000 1.035 171 V CB -0.389 31.411 31.823 -0.039 0.000 0.658 171 V HN 0.222 nan 8.190 nan 0.000 0.452 172 E N 0.159 120.305 120.200 -0.090 0.000 2.077 172 E HA -0.246 4.104 4.350 0.000 0.000 0.193 172 E C 2.437 178.957 176.600 -0.133 0.000 0.989 172 E CA 1.262 57.601 56.400 -0.101 0.000 0.800 172 E CB -0.022 29.630 29.700 -0.079 0.000 0.746 172 E HN 0.518 nan 8.360 nan 0.000 0.452 173 R N 0.096 120.529 120.500 -0.111 0.000 2.080 173 R HA -0.149 4.191 4.340 0.000 0.000 0.236 173 R C 2.414 178.628 176.300 -0.143 0.000 1.137 173 R CA 1.600 57.638 56.100 -0.105 0.000 0.943 173 R CB -0.275 29.989 30.300 -0.060 0.000 0.846 173 R HN 0.264 nan 8.270 nan 0.000 0.431 174 I N 0.711 121.163 120.570 -0.197 0.000 2.226 174 I HA -0.242 3.928 4.170 0.000 0.000 0.245 174 I C 2.481 178.331 176.117 -0.445 0.000 1.100 174 I CA 1.311 62.438 61.300 -0.288 0.000 1.374 174 I CB -0.964 36.837 38.000 -0.332 0.000 1.057 174 I HN 0.230 nan 8.210 nan 0.000 0.413 175 R N 0.833 120.989 120.500 -0.575 0.000 2.088 175 R HA -0.165 4.175 4.340 0.000 0.000 0.232 175 R C 2.398 178.619 176.300 -0.132 0.000 1.136 175 R CA 1.619 57.461 56.100 -0.430 0.000 0.926 175 R CB -0.221 29.953 30.300 -0.210 0.000 0.837 175 R HN 0.159 nan 8.270 nan 0.000 0.429 176 M N 0.234 119.770 119.600 -0.107 0.000 2.255 176 M HA -0.225 4.255 4.480 0.000 0.000 0.259 176 M C 2.173 178.457 176.300 -0.027 0.000 1.071 176 M CA 1.527 56.797 55.300 -0.051 0.000 1.074 176 M CB -0.284 32.265 32.600 -0.085 0.000 1.384 176 M HN 0.339 nan 8.290 nan 0.000 0.415 177 I N -1.112 119.426 120.570 -0.054 0.000 2.339 177 I HA -0.192 3.979 4.170 0.000 0.000 0.245 177 I C 2.522 178.639 176.117 0.001 0.000 1.096 177 I CA 0.679 61.965 61.300 -0.024 0.000 1.408 177 I CB -0.246 37.731 38.000 -0.038 0.000 1.092 177 I HN 0.146 nan 8.210 nan 0.000 0.423 178 R N 1.095 121.595 120.500 -0.001 0.000 2.120 178 R HA -0.173 4.168 4.340 0.000 0.000 0.234 178 R C 1.993 178.337 176.300 0.074 0.000 1.123 178 R CA 1.385 57.525 56.100 0.066 0.000 0.975 178 R CB -0.361 30.041 30.300 0.170 0.000 0.866 178 R HN 0.333 nan 8.270 nan 0.000 0.446 179 E N -1.392 118.846 120.200 0.063 0.000 2.152 179 E HA -0.036 4.314 4.350 0.000 0.000 0.192 179 E C 0.828 177.456 176.600 0.047 0.000 0.983 179 E CA 1.036 57.474 56.400 0.062 0.000 0.818 179 E CB 0.101 29.836 29.700 0.059 0.000 0.758 179 E HN 0.375 nan 8.360 nan 0.000 0.467 180 A N -0.794 122.050 122.820 0.039 0.000 2.390 180 A HA 0.510 4.830 4.320 0.000 0.000 0.232 180 A C 1.256 178.858 177.584 0.031 0.000 1.233 180 A CA 0.565 52.623 52.037 0.036 0.000 0.907 180 A CB 0.605 19.629 19.000 0.040 0.000 0.967 180 A HN 0.231 nan 8.150 nan 0.000 0.512 181 A N -1.896 120.943 122.820 0.032 0.000 2.591 181 A HA 0.565 4.885 4.320 0.000 0.000 0.204 181 A C 1.058 178.661 177.584 0.032 0.000 1.410 181 A CA 0.958 53.014 52.037 0.031 0.000 1.065 181 A CB -0.006 19.012 19.000 0.030 0.000 1.362 181 A HN 2.081 nan 8.150 nan 0.000 0.566 182 G N -0.446 108.376 108.800 0.037 0.000 2.525 182 G HA2 0.081 4.042 3.960 0.000 0.000 0.685 182 G HA3 0.081 4.042 3.960 0.000 0.000 0.685 182 G C -0.719 174.207 174.900 0.044 0.000 1.290 182 G CA 0.089 45.212 45.100 0.037 0.000 0.915 182 G HN 0.005 nan 8.290 nan 0.000 0.548 183 D N -0.503 119.919 120.400 0.038 0.000 2.433 183 D HA 0.173 4.813 4.640 0.000 0.000 0.211 183 D C 2.337 178.655 176.300 0.030 0.000 1.114 183 D CA 1.133 55.157 54.000 0.040 0.000 0.837 183 D CB 0.548 41.367 40.800 0.032 0.000 0.984 183 D HN 0.556 nan 8.370 nan 0.000 0.505 184 S N -0.191 115.525 115.700 0.026 0.000 2.483 184 S HA 0.107 4.577 4.470 0.000 0.000 0.221 184 S C 1.051 175.665 174.600 0.024 0.000 1.030 184 S CA -0.385 57.828 58.200 0.022 0.000 0.925 184 S CB 0.377 63.588 63.200 0.018 0.000 0.795 184 S HN 0.164 nan 8.310 nan 0.000 0.511 185 I N 3.919 124.506 120.570 0.029 0.000 2.598 185 I HA 0.079 4.249 4.170 0.000 0.000 0.284 185 I C 0.502 176.635 176.117 0.027 0.000 1.140 185 I CA 0.002 61.322 61.300 0.033 0.000 1.420 185 I CB 0.975 38.999 38.000 0.040 0.000 1.387 185 I HN 0.255 nan 8.210 nan 0.000 0.553 186 T N 7.896 122.465 114.554 0.025 0.000 2.870 186 T HA 0.421 4.771 4.350 0.000 0.000 0.300 186 T C -0.564 174.128 174.700 -0.013 0.000 0.989 186 T CA -0.629 61.473 62.100 0.004 0.000 1.139 186 T CB 0.383 69.254 68.868 0.005 0.000 0.920 186 T HN 0.438 nan 8.240 nan 0.000 0.537 187 L N 2.854 124.054 121.223 -0.038 0.000 2.401 187 L HA 0.836 5.176 4.340 0.000 0.000 0.266 187 L C -0.431 176.367 176.870 -0.119 0.000 0.991 187 L CA -1.240 53.568 54.840 -0.055 0.000 0.818 187 L CB 1.933 43.981 42.059 -0.018 0.000 1.321 187 L HN 0.874 nan 8.230 nan 0.000 0.413 188 R N 3.114 123.527 120.500 -0.145 0.000 2.803 188 R HA 0.949 5.289 4.340 0.000 0.000 0.276 188 R C -0.893 175.363 176.300 -0.073 0.000 0.978 188 R CA -0.871 55.103 56.100 -0.210 0.000 0.939 188 R CB 2.165 32.219 30.300 -0.411 0.000 1.179 188 R HN 0.923 nan 8.270 nan 0.000 0.472 189 I N -1.686 118.872 120.570 -0.019 0.000 2.846 189 I HA 0.630 4.800 4.170 0.000 0.000 0.307 189 I C -1.246 174.869 176.117 -0.003 0.000 1.053 189 I CA -0.936 60.366 61.300 0.003 0.000 1.050 189 I CB 2.550 40.575 38.000 0.041 0.000 1.239 189 I HN 0.556 nan 8.210 nan 0.000 0.439 190 D N 2.736 123.097 120.400 -0.065 0.000 2.763 190 D HA 0.529 5.170 4.640 0.000 0.000 0.235 190 D C -0.069 176.096 176.300 -0.225 0.000 1.334 190 D CA -0.356 53.576 54.000 -0.113 0.000 0.950 190 D CB 2.405 43.156 40.800 -0.081 0.000 1.433 190 D HN 0.767 nan 8.370 nan 0.000 0.580 191 A N 3.403 126.011 122.820 -0.354 0.000 2.169 191 A HA 0.120 4.441 4.320 0.000 0.000 0.210 191 A C 0.772 178.127 177.584 -0.380 0.000 1.168 191 A CA -0.006 51.678 52.037 -0.590 0.000 0.813 191 A CB -0.150 18.131 19.000 -1.198 0.000 0.861 191 A HN 0.680 nan 8.150 nan 0.000 0.481 192 N N 0.526 119.087 118.700 -0.233 0.000 2.686 192 N HA -0.234 4.506 4.740 0.000 0.000 0.261 192 N C -0.421 175.012 175.510 -0.128 0.000 1.001 192 N CA 1.310 54.278 53.050 -0.137 0.000 0.764 192 N CB -1.486 36.949 38.487 -0.087 0.000 0.898 192 N HN 0.769 nan 8.380 nan 0.000 0.544 193 Q N -3.798 115.921 119.800 -0.136 0.000 2.481 193 Q HA -0.238 4.102 4.340 0.000 0.000 0.258 193 Q C 1.269 177.210 176.000 -0.098 0.000 0.961 193 Q CA 1.120 56.877 55.803 -0.077 0.000 1.121 193 Q CB -1.823 26.905 28.738 -0.017 0.000 1.503 193 Q HN 0.680 nan 8.270 nan 0.000 0.544 194 G N -1.042 107.611 108.800 -0.245 0.000 2.511 194 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 194 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 194 G C 0.046 174.907 174.900 -0.065 0.000 1.133 194 G CA 0.046 45.013 45.100 -0.222 0.000 0.792 194 G HN 0.218 nan 8.290 nan 0.000 0.539 195 W N 1.164 122.474 121.300 0.017 0.000 2.516 195 W HA 0.604 5.264 4.660 0.000 0.000 0.343 195 W C 0.631 177.160 176.519 0.017 0.000 1.094 195 W CA -1.740 55.613 57.345 0.015 0.000 1.250 195 W CB 0.726 30.194 29.460 0.013 0.000 1.308 195 W HN 0.058 nan 8.180 nan 0.000 0.588 196 S N -0.227 115.626 115.700 0.256 0.000 2.614 196 S HA 0.186 4.657 4.470 0.000 0.000 0.265 196 S C 0.810 175.491 174.600 0.135 0.000 1.303 196 S CA -0.642 57.646 58.200 0.147 0.000 1.000 196 S CB 1.158 64.413 63.200 0.091 0.000 0.935 196 S HN 0.255 nan 8.310 nan 0.000 0.551 197 V N 1.134 121.102 119.914 0.091 0.000 2.324 197 V HA -0.174 3.946 4.120 0.000 0.000 0.250 197 V C 2.774 178.890 176.094 0.037 0.000 1.060 197 V CA 2.521 64.863 62.300 0.071 0.000 1.042 197 V CB -1.301 30.549 31.823 0.045 0.000 0.650 197 V HN 0.941 nan 8.190 nan 0.000 0.450 198 E N 0.492 120.703 120.200 0.019 0.000 2.001 198 E HA -0.182 4.168 4.350 0.000 0.000 0.195 198 E C 2.353 178.916 176.600 -0.062 0.000 1.002 198 E CA 2.169 58.560 56.400 -0.015 0.000 0.819 198 E CB -0.788 28.906 29.700 -0.010 0.000 0.769 198 E HN 0.570 nan 8.360 nan 0.000 0.454 199 T N 0.730 115.243 114.554 -0.068 0.000 2.778 199 T HA -0.243 4.107 4.350 0.000 0.000 0.269 199 T C 1.751 176.206 174.700 -0.409 0.000 1.050 199 T CA 1.440 63.423 62.100 -0.195 0.000 1.137 199 T CB -0.528 68.263 68.868 -0.127 0.000 0.860 199 T HN 0.332 nan 8.240 nan 0.000 0.468 200 A N 1.281 123.976 122.820 -0.209 0.000 1.865 200 A HA -0.054 4.266 4.320 0.000 0.000 0.217 200 A C 2.292 179.715 177.584 -0.269 0.000 1.191 200 A CA 1.440 53.347 52.037 -0.217 0.000 0.623 200 A CB -0.782 18.339 19.000 0.201 0.000 0.826 200 A HN 0.531 nan 8.150 nan 0.000 0.444 201 I N -0.437 120.056 120.570 -0.129 0.000 2.226 201 I HA -0.251 3.919 4.170 0.000 0.000 0.245 201 I C 2.497 178.531 176.117 -0.137 0.000 1.100 201 I CA 1.583 62.826 61.300 -0.096 0.000 1.374 201 I CB -0.497 37.475 38.000 -0.047 0.000 1.057 201 I HN 0.429 nan 8.210 nan 0.000 0.413 202 E N 0.326 120.426 120.200 -0.166 0.000 2.077 202 E HA -0.184 4.166 4.350 0.000 0.000 0.193 202 E C 2.135 178.608 176.600 -0.212 0.000 0.989 202 E CA 1.850 58.154 56.400 -0.160 0.000 0.800 202 E CB -0.181 29.431 29.700 -0.147 0.000 0.746 202 E HN 0.440 nan 8.360 nan 0.000 0.452 203 T N 1.220 115.547 114.554 -0.377 0.000 2.904 203 T HA -0.019 4.331 4.350 0.000 0.000 0.267 203 T C 1.862 176.376 174.700 -0.310 0.000 1.059 203 T CA 0.561 62.395 62.100 -0.444 0.000 1.137 203 T CB 0.010 68.336 68.868 -0.903 0.000 0.879 203 T HN 0.069 nan 8.240 nan 0.000 0.467 204 L N 1.261 122.316 121.223 -0.281 0.000 2.240 204 L HA -0.030 4.310 4.340 0.000 0.000 0.211 204 L C 2.912 179.756 176.870 -0.042 0.000 1.106 204 L CA 1.236 56.012 54.840 -0.105 0.000 0.793 204 L CB -0.661 41.374 42.059 -0.041 0.000 0.927 204 L HN 0.427 nan 8.230 nan 0.000 0.446 205 T N -2.937 111.582 114.554 -0.059 0.000 2.978 205 T HA -0.070 4.280 4.350 0.000 0.000 0.262 205 T C 1.806 176.496 174.700 -0.017 0.000 1.063 205 T CA 0.399 62.481 62.100 -0.030 0.000 1.140 205 T CB -0.275 68.572 68.868 -0.034 0.000 0.886 205 T HN 0.167 nan 8.240 nan 0.000 0.470 206 L N -0.016 121.189 121.223 -0.030 0.000 2.362 206 L HA 0.211 4.551 4.340 0.000 0.000 0.219 206 L C 2.097 179.025 176.870 0.096 0.000 1.134 206 L CA 0.814 55.660 54.840 0.010 0.000 0.807 206 L CB -0.199 41.847 42.059 -0.020 0.000 0.927 206 L HN 0.308 nan 8.230 nan 0.000 0.447 207 L N -1.539 119.737 121.223 0.089 0.000 2.556 207 L HA -0.016 4.324 4.340 0.000 0.000 0.226 207 L C 2.235 179.222 176.870 0.196 0.000 1.089 207 L CA 0.102 55.062 54.840 0.201 0.000 0.864 207 L CB -0.112 42.014 42.059 0.112 0.000 1.067 207 L HN 0.218 nan 8.230 nan 0.000 0.477 208 E N 1.557 121.808 120.200 0.085 0.000 2.114 208 E HA -0.246 4.104 4.350 0.000 0.000 0.199 208 E C -0.609 175.999 176.600 0.013 0.000 1.008 208 E CA 1.619 58.046 56.400 0.044 0.000 0.810 208 E CB -0.542 29.166 29.700 0.013 0.000 0.739 208 E HN 0.285 nan 8.360 nan 0.000 0.456 209 P HA -0.181 nan 4.420 nan 0.000 0.217 209 P C 0.286 177.447 177.300 -0.232 0.000 1.151 209 P CA 1.382 64.358 63.100 -0.206 0.000 0.849 209 P CB -0.207 31.255 31.700 -0.398 0.000 0.787 210 Y N -1.980 118.317 120.300 -0.005 0.000 2.477 210 Y HA 0.108 4.658 4.550 0.000 0.000 0.303 210 Y C 0.630 176.526 175.900 -0.005 0.000 1.202 210 Y CA -0.112 57.986 58.100 -0.003 0.000 1.282 210 Y CB -1.348 37.112 38.460 -0.000 0.000 1.071 210 Y HN -0.047 nan 8.280 nan 0.000 0.510 211 N N 1.307 120.060 118.700 0.087 0.000 2.608 211 N HA -0.224 4.517 4.740 0.000 0.000 0.273 211 N C -0.969 174.567 175.510 0.044 0.000 1.133 211 N CA 0.496 53.574 53.050 0.047 0.000 0.726 211 N CB -1.207 37.297 38.487 0.028 0.000 0.890 211 N HN 0.546 nan 8.380 nan 0.000 0.548 212 I N -0.986 119.608 120.570 0.040 0.000 2.437 212 I HA 0.391 4.561 4.170 0.000 0.000 0.298 212 I C 1.392 177.479 176.117 -0.049 0.000 0.984 212 I CA -0.493 60.808 61.300 0.001 0.000 1.214 212 I CB 1.716 39.733 38.000 0.027 0.000 1.365 212 I HN 0.415 nan 8.210 nan 0.000 0.469 213 Q N 3.037 122.745 119.800 -0.153 0.000 2.079 213 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 213 Q C -0.619 175.237 176.000 -0.240 0.000 0.974 213 Q CA 1.834 57.483 55.803 -0.256 0.000 0.840 213 Q CB 0.043 28.509 28.738 -0.453 0.000 0.898 213 Q HN 0.955 nan 8.270 nan 0.000 0.430 214 H N -3.915 115.095 119.070 -0.100 0.000 2.969 214 H HA 0.361 4.917 4.556 0.001 0.000 0.304 214 H C -1.910 173.387 175.328 -0.052 0.000 1.400 214 H CA -1.490 54.508 56.048 -0.083 0.000 1.182 214 H CB 0.443 30.116 29.762 -0.148 0.000 1.865 214 H HN 0.086 nan 8.280 nan 0.000 0.512 215 C N 1.793 121.216 119.300 0.205 0.000 2.345 215 C HA 0.556 5.017 4.460 0.000 0.000 0.323 215 C C -0.345 174.694 174.990 0.081 0.000 1.276 215 C CA -0.215 58.891 59.018 0.146 0.000 1.543 215 C CB -0.003 27.841 27.740 0.173 0.000 2.211 215 C HN 0.847 nan 8.230 nan 0.000 0.493 216 E N 2.525 122.743 120.200 0.031 0.000 2.259 216 E HA 0.249 4.599 4.350 0.000 0.000 0.281 216 E C -0.207 176.365 176.600 -0.047 0.000 1.027 216 E CA 0.130 56.513 56.400 -0.027 0.000 0.838 216 E CB 0.766 30.436 29.700 -0.050 0.000 1.066 216 E HN 0.752 nan 8.360 nan 0.000 0.401 217 E N 2.926 123.113 120.200 -0.022 0.000 2.272 217 E HA -0.194 4.156 4.350 0.000 0.000 0.160 217 E C -1.934 174.629 176.600 -0.062 0.000 1.627 217 E CA -0.028 56.358 56.400 -0.022 0.000 0.641 217 E CB -0.107 29.568 29.700 -0.041 0.000 1.060 217 E HN 0.330 nan 8.360 nan 0.000 0.324 218 P HA -0.071 nan 4.420 nan 0.000 0.220 218 P C 0.556 177.906 177.300 0.083 0.000 1.152 218 P CA 1.462 64.594 63.100 0.054 0.000 0.812 218 P CB 0.126 32.022 31.700 0.326 0.000 0.792 219 V N -4.306 115.666 119.914 0.096 0.000 3.126 219 V HA 0.605 4.725 4.120 0.000 0.000 0.314 219 V C 0.263 176.397 176.094 0.066 0.000 1.138 219 V CA -1.452 60.910 62.300 0.103 0.000 1.034 219 V CB 1.021 32.923 31.823 0.132 0.000 1.075 219 V HN -0.007 nan 8.190 nan 0.000 0.442 220 S N 1.084 116.825 115.700 0.068 0.000 2.599 220 S HA -0.013 4.458 4.470 0.000 0.000 0.303 220 S C 1.496 176.148 174.600 0.088 0.000 1.267 220 S CA 0.687 58.925 58.200 0.064 0.000 1.055 220 S CB 0.209 63.447 63.200 0.064 0.000 0.790 220 S HN 1.098 nan 8.310 nan 0.000 0.500 221 R N 3.797 124.347 120.500 0.083 0.000 2.193 221 R HA -0.080 4.260 4.340 0.000 0.000 0.229 221 R C 1.032 177.439 176.300 0.179 0.000 1.110 221 R CA 1.381 57.546 56.100 0.109 0.000 0.988 221 R CB -0.621 29.718 30.300 0.064 0.000 0.871 221 R HN 0.559 nan 8.270 nan 0.000 0.458 222 N N 1.095 119.881 118.700 0.143 0.000 2.396 222 N HA -0.018 4.722 4.740 0.000 0.000 0.180 222 N C 1.095 176.685 175.510 0.132 0.000 1.028 222 N CA 0.809 53.952 53.050 0.155 0.000 0.893 222 N CB 0.128 38.671 38.487 0.094 0.000 0.967 222 N HN 0.315 nan 8.380 nan 0.000 0.440 223 L N 1.361 122.649 121.223 0.108 0.000 2.848 223 L HA 0.135 4.475 4.340 0.000 0.000 0.240 223 L C 1.150 178.033 176.870 0.022 0.000 1.232 223 L CA -0.308 54.550 54.840 0.030 0.000 1.031 223 L CB -0.421 41.663 42.059 0.043 0.000 1.338 223 L HN 0.155 nan 8.230 nan 0.000 0.509 224 Y N -1.158 119.169 120.300 0.044 0.000 2.384 224 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 224 Y C 2.399 178.329 175.900 0.051 0.000 1.152 224 Y CA 1.209 59.339 58.100 0.050 0.000 1.258 224 Y CB -1.221 37.268 38.460 0.049 0.000 0.979 224 Y HN 0.269 nan 8.280 nan 0.000 0.549 225 T N -2.188 112.025 114.554 -0.568 0.000 2.995 225 T HA 0.102 4.452 4.350 0.000 0.000 0.269 225 T C 1.808 176.429 174.700 -0.132 0.000 1.091 225 T CA 0.685 62.542 62.100 -0.405 0.000 1.128 225 T CB -0.511 68.084 68.868 -0.456 0.000 0.891 225 T HN 0.487 nan 8.240 nan 0.000 0.492 226 A N 0.631 123.405 122.820 -0.077 0.000 2.238 226 A HA 0.454 4.774 4.320 0.000 0.000 0.208 226 A C 2.170 179.771 177.584 0.029 0.000 1.177 226 A CA -0.014 52.015 52.037 -0.014 0.000 0.804 226 A CB -0.717 18.284 19.000 0.001 0.000 0.823 226 A HN 0.520 nan 8.150 nan 0.000 0.482 227 L N -0.241 121.014 121.223 0.053 0.000 2.017 227 L HA -0.119 4.221 4.340 0.000 0.000 0.208 227 L C -0.473 176.439 176.870 0.069 0.000 1.073 227 L CA 1.547 56.438 54.840 0.086 0.000 0.745 227 L CB -1.330 40.809 42.059 0.132 0.000 0.894 227 L HN 0.223 nan 8.230 nan 0.000 0.432 228 P HA -0.225 nan 4.420 nan 0.000 0.215 228 P C 1.416 178.738 177.300 0.036 0.000 1.153 228 P CA 1.403 64.532 63.100 0.049 0.000 0.853 228 P CB -0.032 31.694 31.700 0.043 0.000 0.788 229 K N -0.146 120.271 120.400 0.028 0.000 2.063 229 K HA -0.149 4.171 4.320 0.000 0.000 0.208 229 K C 1.982 178.598 176.600 0.026 0.000 1.048 229 K CA 1.425 57.725 56.287 0.022 0.000 0.928 229 K CB -0.545 31.963 32.500 0.014 0.000 0.713 229 K HN 0.089 nan 8.250 nan 0.000 0.442 230 I N 0.347 120.940 120.570 0.038 0.000 2.353 230 I HA -0.228 3.942 4.170 0.000 0.000 0.248 230 I C 2.715 178.859 176.117 0.044 0.000 1.119 230 I CA 0.815 62.141 61.300 0.044 0.000 1.417 230 I CB -0.269 37.773 38.000 0.069 0.000 1.078 230 I HN 0.219 nan 8.210 nan 0.000 0.421 231 R N 1.046 121.574 120.500 0.047 0.000 2.105 231 R HA -0.219 4.121 4.340 0.000 0.000 0.239 231 R C 2.141 178.459 176.300 0.031 0.000 1.135 231 R CA 1.707 57.832 56.100 0.043 0.000 0.967 231 R CB -0.063 30.263 30.300 0.043 0.000 0.861 231 R HN 0.455 nan 8.270 nan 0.000 0.442 232 Q N -1.069 118.747 119.800 0.026 0.000 2.269 232 Q HA 0.050 4.391 4.340 0.000 0.000 0.201 232 Q C 1.689 177.698 176.000 0.014 0.000 0.946 232 Q CA 1.027 56.841 55.803 0.018 0.000 0.877 232 Q CB 0.351 29.098 28.738 0.016 0.000 0.963 232 Q HN 0.374 nan 8.270 nan 0.000 0.472 233 A N -0.564 122.264 122.820 0.014 0.000 2.218 233 A HA 0.081 4.401 4.320 0.000 0.000 0.209 233 A C 0.486 178.073 177.584 0.006 0.000 1.168 233 A CA 0.056 52.097 52.037 0.007 0.000 0.804 233 A CB 0.265 19.267 19.000 0.003 0.000 0.834 233 A HN 0.311 nan 8.150 nan 0.000 0.482 234 C N -1.686 117.623 119.300 0.014 0.000 2.563 234 C HA 0.605 5.066 4.460 0.000 0.000 0.314 234 C C 1.445 176.449 174.990 0.022 0.000 1.199 234 C CA -0.717 58.311 59.018 0.017 0.000 1.564 234 C CB 1.653 29.409 27.740 0.027 0.000 2.173 234 C HN 0.626 nan 8.230 nan 0.000 0.485 235 R N 1.290 121.801 120.500 0.019 0.000 2.080 235 R HA 0.270 4.610 4.340 0.000 0.000 0.222 235 R C 0.493 176.811 176.300 0.031 0.000 1.107 235 R CA 0.788 56.900 56.100 0.020 0.000 0.980 235 R CB -0.282 30.026 30.300 0.013 0.000 0.879 235 R HN 0.776 nan 8.270 nan 0.000 0.439 236 I N 3.340 123.933 120.570 0.039 0.000 2.741 236 I HA -0.004 4.166 4.170 0.000 0.000 0.288 236 I C -1.905 174.250 176.117 0.064 0.000 1.192 236 I CA -1.442 59.890 61.300 0.053 0.000 1.426 236 I CB 0.444 38.485 38.000 0.067 0.000 1.367 236 I HN 0.076 nan 8.210 nan 0.000 0.563 237 P HA 0.224 nan 4.420 nan 0.000 0.275 237 P C -0.704 176.645 177.300 0.081 0.000 1.228 237 P CA -0.253 62.889 63.100 0.070 0.000 0.786 237 P CB 0.586 32.332 31.700 0.077 0.000 0.927 238 I N -0.798 119.805 120.570 0.055 0.000 2.441 238 I HA 0.649 4.819 4.170 0.000 0.000 0.295 238 I C -0.549 175.571 176.117 0.005 0.000 0.994 238 I CA -1.240 60.092 61.300 0.053 0.000 1.144 238 I CB 1.945 39.992 38.000 0.078 0.000 1.314 238 I HN 0.212 nan 8.210 nan 0.000 0.445 239 M N 5.829 125.411 119.600 -0.030 0.000 2.243 239 M HA 0.692 5.173 4.480 0.000 0.000 0.324 239 M C -0.618 175.687 176.300 0.008 0.000 1.031 239 M CA -0.480 54.775 55.300 -0.075 0.000 0.949 239 M CB 1.566 34.000 32.600 -0.277 0.000 1.615 239 M HN 0.913 nan 8.290 nan 0.000 0.430 240 A N 3.801 126.681 122.820 0.101 0.000 2.409 240 A HA 0.268 4.588 4.320 0.000 0.000 0.267 240 A C -0.206 177.407 177.584 0.049 0.000 1.127 240 A CA -0.264 51.838 52.037 0.109 0.000 0.795 240 A CB 0.244 19.362 19.000 0.197 0.000 1.061 240 A HN 0.977 nan 8.150 nan 0.000 0.502 241 D N 1.253 121.650 120.400 -0.004 0.000 3.013 241 D HA 0.021 4.661 4.640 0.000 0.000 0.235 241 D C 1.373 177.644 176.300 -0.048 0.000 1.540 241 D CA 0.474 54.448 54.000 -0.044 0.000 1.303 241 D CB -0.110 40.648 40.800 -0.070 0.000 0.980 241 D HN 0.495 nan 8.370 nan 0.000 0.250 242 E N 0.269 120.447 120.200 -0.035 0.000 2.171 242 E HA -0.086 4.264 4.350 0.000 0.000 0.197 242 E C 2.005 178.586 176.600 -0.032 0.000 0.997 242 E CA 1.152 57.538 56.400 -0.024 0.000 0.810 242 E CB -0.145 29.551 29.700 -0.007 0.000 0.738 242 E HN 0.044 nan 8.360 nan 0.000 0.467 243 S N -0.844 114.841 115.700 -0.025 0.000 2.515 243 S HA -0.039 4.431 4.470 0.000 0.000 0.231 243 S C 0.639 175.168 174.600 -0.119 0.000 0.987 243 S CA 0.334 58.508 58.200 -0.043 0.000 0.936 243 S CB 0.021 63.236 63.200 0.025 0.000 0.766 243 S HN 0.348 nan 8.310 nan 0.000 0.528 244 C N 1.003 120.222 119.300 -0.135 0.000 2.409 244 C HA 0.545 5.006 4.460 0.000 0.000 0.297 244 C C 1.307 176.177 174.990 -0.199 0.000 1.083 244 C CA -0.972 57.895 59.018 -0.251 0.000 1.515 244 C CB -1.547 25.917 27.740 -0.460 0.000 1.869 244 C HN 0.584 nan 8.230 nan 0.000 0.413 245 C N 3.214 122.428 119.300 -0.143 0.000 2.519 245 C HA 0.246 4.706 4.460 0.000 0.000 0.297 245 C C 1.214 176.159 174.990 -0.075 0.000 1.414 245 C CA 0.432 59.402 59.018 -0.079 0.000 1.893 245 C CB -0.982 26.735 27.740 -0.039 0.000 2.134 245 C HN 0.960 nan 8.230 nan 0.000 0.580 246 N N 0.433 119.096 118.700 -0.062 0.000 2.813 246 N HA 0.259 4.999 4.740 0.000 0.000 0.320 246 N C 0.664 176.116 175.510 -0.096 0.000 1.315 246 N CA 0.267 53.294 53.050 -0.038 0.000 0.871 246 N CB 0.120 38.644 38.487 0.061 0.000 1.241 246 N HN 0.185 nan 8.380 nan 0.000 0.602 247 S N -1.179 114.443 115.700 -0.129 0.000 2.402 247 S HA -0.074 4.396 4.470 0.000 0.000 0.229 247 S C 1.444 175.901 174.600 -0.240 0.000 1.021 247 S CA 0.522 58.585 58.200 -0.228 0.000 0.974 247 S CB -0.934 62.083 63.200 -0.306 0.000 0.800 247 S HN 0.450 nan 8.310 nan 0.000 0.484 248 F N 2.841 122.760 119.950 -0.052 0.000 2.134 248 F HA -0.032 4.495 4.527 0.000 0.000 0.299 248 F C 2.457 178.212 175.800 -0.075 0.000 1.097 248 F CA 1.357 59.332 58.000 -0.042 0.000 1.264 248 F CB -0.732 38.253 39.000 -0.025 0.000 1.001 248 F HN 0.155 nan 8.300 nan 0.000 0.479 249 D N 0.283 120.717 120.400 0.057 0.000 2.104 249 D HA -0.181 4.460 4.640 0.000 0.000 0.194 249 D C 2.362 178.585 176.300 -0.128 0.000 0.994 249 D CA 1.541 55.487 54.000 -0.089 0.000 0.830 249 D CB -0.707 40.006 40.800 -0.146 0.000 0.959 249 D HN 0.252 nan 8.370 nan 0.000 0.452 250 A N 1.005 123.714 122.820 -0.186 0.000 1.845 250 A HA -0.242 4.078 4.320 0.000 0.000 0.215 250 A C 2.154 179.771 177.584 0.056 0.000 1.195 250 A CA 2.013 53.925 52.037 -0.209 0.000 0.616 250 A CB -0.810 18.018 19.000 -0.287 0.000 0.832 250 A HN 0.287 nan 8.150 nan 0.000 0.443 251 E N -0.594 119.621 120.200 0.024 0.000 2.097 251 E HA -0.280 4.070 4.350 0.000 0.000 0.196 251 E C 2.286 178.940 176.600 0.090 0.000 1.000 251 E CA 1.587 58.022 56.400 0.059 0.000 0.804 251 E CB -0.133 29.581 29.700 0.024 0.000 0.740 251 E HN 0.569 nan 8.360 nan 0.000 0.454 252 R N -0.080 120.468 120.500 0.080 0.000 2.075 252 R HA -0.082 4.259 4.340 0.000 0.000 0.232 252 R C 2.542 178.922 176.300 0.133 0.000 1.126 252 R CA 1.125 57.285 56.100 0.100 0.000 0.963 252 R CB -0.130 30.206 30.300 0.060 0.000 0.858 252 R HN 0.248 nan 8.270 nan 0.000 0.435 253 L N 0.244 121.542 121.223 0.124 0.000 2.046 253 L HA -0.188 4.152 4.340 0.000 0.000 0.208 253 L C 2.320 179.305 176.870 0.192 0.000 1.077 253 L CA 1.198 56.153 54.840 0.192 0.000 0.747 253 L CB -0.312 41.891 42.059 0.241 0.000 0.896 253 L HN 0.255 nan 8.230 nan 0.000 0.432 254 I N -0.570 120.116 120.570 0.194 0.000 2.179 254 I HA -0.340 3.830 4.170 0.000 0.000 0.242 254 I C 2.655 178.830 176.117 0.097 0.000 1.088 254 I CA 1.284 62.662 61.300 0.130 0.000 1.357 254 I CB -0.246 37.830 38.000 0.127 0.000 1.051 254 I HN 0.319 nan 8.210 nan 0.000 0.409 255 Q N 1.009 120.871 119.800 0.102 0.000 2.197 255 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 255 Q C 1.795 177.846 176.000 0.085 0.000 0.984 255 Q CA 1.718 57.574 55.803 0.087 0.000 0.869 255 Q CB -0.085 28.709 28.738 0.093 0.000 0.906 255 Q HN 0.775 nan 8.270 nan 0.000 0.426 256 I N -3.399 117.234 120.570 0.104 0.000 3.974 256 I HA 0.224 4.394 4.170 0.000 0.000 0.334 256 I C -0.668 175.498 176.117 0.082 0.000 1.437 256 I CA -0.401 60.954 61.300 0.092 0.000 1.113 256 I CB 0.143 38.210 38.000 0.112 0.000 1.063 256 I HN 0.033 nan 8.210 nan 0.000 0.400 257 Q N 1.353 121.200 119.800 0.077 0.000 2.447 257 Q HA -0.241 4.099 4.340 0.000 0.000 0.348 257 Q C 1.218 177.259 176.000 0.070 0.000 1.421 257 Q CA 0.427 56.266 55.803 0.060 0.000 0.978 257 Q CB -0.856 27.907 28.738 0.042 0.000 1.191 257 Q HN 0.822 nan 8.270 nan 0.000 0.371 258 A N -0.719 122.161 122.820 0.101 0.000 2.021 258 A HA 0.175 4.495 4.320 0.000 0.000 0.216 258 A C 0.903 178.545 177.584 0.096 0.000 1.163 258 A CA 1.242 53.351 52.037 0.119 0.000 0.676 258 A CB 0.331 19.443 19.000 0.188 0.000 0.818 258 A HN 0.966 nan 8.150 nan 0.000 0.453 259 C N -3.854 115.488 119.300 0.070 0.000 3.318 259 C HA 0.643 5.103 4.460 0.000 0.000 0.322 259 C C 0.188 175.158 174.990 -0.033 0.000 1.398 259 C CA -0.470 58.572 59.018 0.040 0.000 1.339 259 C CB 0.838 28.628 27.740 0.083 0.000 1.668 259 C HN 0.336 nan 8.230 nan 0.000 0.462 260 D N 0.840 121.215 120.400 -0.042 0.000 2.277 260 D HA 0.113 4.753 4.640 0.000 0.000 0.209 260 D C 0.773 176.987 176.300 -0.142 0.000 0.970 260 D CA 1.469 55.430 54.000 -0.065 0.000 0.874 260 D CB 0.530 41.321 40.800 -0.014 0.000 0.982 260 D HN 0.879 nan 8.370 nan 0.000 0.504 261 S N -0.547 115.052 115.700 -0.169 0.000 2.596 261 S HA 0.553 5.024 4.470 0.000 0.000 0.270 261 S C -1.047 173.474 174.600 -0.132 0.000 1.155 261 S CA -0.945 57.119 58.200 -0.226 0.000 0.827 261 S CB 1.609 64.736 63.200 -0.123 0.000 1.130 261 S HN -0.161 nan 8.310 nan 0.000 0.467 262 F N 1.720 121.635 119.950 -0.058 0.000 2.425 262 F HA 0.588 5.115 4.527 0.000 0.000 0.331 262 F C 0.587 176.336 175.800 -0.084 0.000 1.085 262 F CA -1.554 56.409 58.000 -0.063 0.000 1.028 262 F CB 1.243 40.218 39.000 -0.040 0.000 1.177 262 F HN 0.678 nan 8.300 nan 0.000 0.487 263 N N 2.879 121.651 118.700 0.121 0.000 2.501 263 N HA 0.230 4.971 4.740 0.000 0.000 0.245 263 N C -1.521 173.994 175.510 0.009 0.000 0.974 263 N CA -0.416 52.647 53.050 0.022 0.000 0.941 263 N CB 0.733 39.194 38.487 -0.044 0.000 1.122 263 N HN 0.557 nan 8.380 nan 0.000 0.507 264 L N 3.669 124.913 121.223 0.036 0.000 2.290 264 L HA 0.452 4.792 4.340 0.000 0.000 0.284 264 L C -0.526 176.363 176.870 0.032 0.000 1.078 264 L CA 0.121 54.974 54.840 0.023 0.000 0.815 264 L CB 0.290 42.380 42.059 0.052 0.000 1.162 264 L HN 0.355 nan 8.230 nan 0.000 0.435 265 K N 5.562 125.973 120.400 0.019 0.000 2.443 265 K HA 0.335 4.655 4.320 0.000 0.000 0.252 265 K C 0.588 177.230 176.600 0.071 0.000 0.933 265 K CA -0.721 55.589 56.287 0.039 0.000 0.792 265 K CB 2.156 34.667 32.500 0.019 0.000 1.185 265 K HN 0.595 nan 8.250 nan 0.000 0.425 266 L N 0.824 122.080 121.223 0.055 0.000 2.079 266 L HA -0.241 4.100 4.340 0.000 0.000 0.210 266 L C 2.174 179.103 176.870 0.097 0.000 1.081 266 L CA 1.626 56.499 54.840 0.055 0.000 0.752 266 L CB -0.617 41.454 42.059 0.020 0.000 0.896 266 L HN 0.719 nan 8.230 nan 0.000 0.433 267 S N -0.208 115.592 115.700 0.165 0.000 2.399 267 S HA -0.181 4.289 4.470 0.000 0.000 0.231 267 S C 1.859 176.597 174.600 0.230 0.000 1.022 267 S CA 0.943 59.265 58.200 0.204 0.000 0.983 267 S CB -0.263 63.125 63.200 0.315 0.000 0.803 267 S HN 0.441 nan 8.310 nan 0.000 0.480 268 K N 1.645 122.184 120.400 0.232 0.000 2.116 268 K HA 0.051 4.372 4.320 0.000 0.000 0.203 268 K C 2.193 178.835 176.600 0.071 0.000 1.052 268 K CA 1.276 57.651 56.287 0.146 0.000 0.952 268 K CB -0.200 32.359 32.500 0.098 0.000 0.729 268 K HN 0.585 nan 8.250 nan 0.000 0.446 269 S N 0.087 115.822 115.700 0.058 0.000 2.593 269 S HA 0.287 4.757 4.470 0.000 0.000 0.217 269 S C 0.911 175.538 174.600 0.045 0.000 0.966 269 S CA 0.197 58.416 58.200 0.031 0.000 0.914 269 S CB 0.342 63.548 63.200 0.011 0.000 0.776 269 S HN 0.278 nan 8.310 nan 0.000 0.523 270 A N -0.388 122.467 122.820 0.059 0.000 2.872 270 A HA 0.273 4.593 4.320 0.000 0.000 0.273 270 A C 1.135 178.769 177.584 0.084 0.000 1.442 270 A CA 0.670 52.744 52.037 0.061 0.000 0.801 270 A CB -1.875 17.149 19.000 0.039 0.000 1.031 270 A HN 2.300 nan 8.150 nan 0.000 0.582 271 G N -2.564 106.287 108.800 0.085 0.000 2.331 271 G HA2 0.273 4.234 3.960 0.000 0.000 0.402 271 G HA3 0.273 4.234 3.960 0.000 0.000 0.402 271 G C 0.368 175.311 174.900 0.072 0.000 1.275 271 G CA -0.219 44.944 45.100 0.105 0.000 1.003 271 G HN 0.851 nan 8.290 nan 0.000 0.500 272 I N 0.617 121.222 120.570 0.058 0.000 2.233 272 I HA -0.085 4.086 4.170 0.000 0.000 0.243 272 I C 3.092 179.207 176.117 -0.004 0.000 1.093 272 I CA 2.008 63.258 61.300 -0.084 0.000 1.380 272 I CB -0.611 37.105 38.000 -0.474 0.000 1.067 272 I HN 0.692 nan 8.210 nan 0.000 0.413 273 T N 0.609 115.277 114.554 0.191 0.000 2.624 273 T HA -0.314 4.036 4.350 0.000 0.000 0.266 273 T C 1.672 176.420 174.700 0.081 0.000 1.050 273 T CA 2.438 64.659 62.100 0.202 0.000 1.163 273 T CB -0.557 68.443 68.868 0.220 0.000 0.861 273 T HN 0.301 nan 8.240 nan 0.000 0.443 274 N N 0.566 119.301 118.700 0.058 0.000 2.416 274 N HA 0.171 4.912 4.740 0.000 0.000 0.177 274 N C 1.856 177.360 175.510 -0.010 0.000 1.036 274 N CA 0.789 53.846 53.050 0.012 0.000 0.901 274 N CB -0.315 38.179 38.487 0.012 0.000 0.976 274 N HN 0.375 nan 8.380 nan 0.000 0.444 275 A N 0.597 123.417 122.820 -0.000 0.000 1.940 275 A HA -0.103 4.217 4.320 0.000 0.000 0.219 275 A C 2.091 179.669 177.584 -0.011 0.000 1.176 275 A CA 0.974 53.006 52.037 -0.009 0.000 0.631 275 A CB -0.756 18.242 19.000 -0.003 0.000 0.814 275 A HN 0.348 nan 8.150 nan 0.000 0.446 276 L N -0.401 120.814 121.223 -0.013 0.000 2.012 276 L HA -0.235 4.105 4.340 0.000 0.000 0.210 276 L C 2.415 179.276 176.870 -0.014 0.000 1.073 276 L CA 1.399 56.232 54.840 -0.012 0.000 0.748 276 L CB -0.772 41.282 42.059 -0.009 0.000 0.891 276 L HN 0.389 nan 8.230 nan 0.000 0.431 277 N N 0.481 119.166 118.700 -0.026 0.000 2.069 277 N HA -0.170 4.570 4.740 0.000 0.000 0.191 277 N C 1.899 177.383 175.510 -0.043 0.000 1.031 277 N CA 1.458 54.480 53.050 -0.047 0.000 0.852 277 N CB -0.259 38.178 38.487 -0.084 0.000 1.018 277 N HN 0.328 nan 8.380 nan 0.000 0.423 278 I N 0.922 121.465 120.570 -0.045 0.000 2.208 278 I HA -0.258 3.912 4.170 0.000 0.000 0.245 278 I C 2.059 178.205 176.117 0.048 0.000 1.097 278 I CA 0.936 62.219 61.300 -0.028 0.000 1.363 278 I CB -0.282 37.674 38.000 -0.074 0.000 1.051 278 I HN 0.053 nan 8.210 nan 0.000 0.413 279 I N 0.580 121.170 120.570 0.033 0.000 2.163 279 I HA -0.332 3.838 4.170 0.000 0.000 0.243 279 I C 2.796 178.925 176.117 0.021 0.000 1.085 279 I CA 1.492 62.817 61.300 0.041 0.000 1.347 279 I CB -0.365 37.650 38.000 0.025 0.000 1.044 279 I HN 0.187 nan 8.210 nan 0.000 0.408 280 R N 1.423 121.923 120.500 0.001 0.000 2.091 280 R HA -0.175 4.166 4.340 0.000 0.000 0.238 280 R C 2.154 178.444 176.300 -0.017 0.000 1.136 280 R CA 1.694 57.785 56.100 -0.016 0.000 0.959 280 R CB -0.559 29.727 30.300 -0.022 0.000 0.856 280 R HN 0.297 nan 8.270 nan 0.000 0.437 281 L N -0.007 121.220 121.223 0.007 0.000 2.017 281 L HA -0.102 4.238 4.340 0.000 0.000 0.208 281 L C 2.675 179.564 176.870 0.032 0.000 1.073 281 L CA 1.370 56.225 54.840 0.026 0.000 0.745 281 L CB -0.732 41.364 42.059 0.063 0.000 0.894 281 L HN 0.404 nan 8.230 nan 0.000 0.432 282 A N -0.168 122.699 122.820 0.078 0.000 1.933 282 A HA -0.228 4.092 4.320 0.000 0.000 0.218 282 A C 2.148 179.682 177.584 -0.084 0.000 1.175 282 A CA 1.692 53.732 52.037 0.005 0.000 0.628 282 A CB -0.422 18.620 19.000 0.070 0.000 0.814 282 A HN 0.454 nan 8.150 nan 0.000 0.444 283 E N -0.401 119.751 120.200 -0.079 0.000 2.023 283 E HA -0.247 4.104 4.350 0.000 0.000 0.196 283 E C 2.197 178.629 176.600 -0.280 0.000 1.003 283 E CA 1.550 57.864 56.400 -0.143 0.000 0.809 283 E CB -0.237 29.406 29.700 -0.095 0.000 0.755 283 E HN 0.727 nan 8.360 nan 0.000 0.449 284 Q N -0.585 119.095 119.800 -0.200 0.000 2.364 284 Q HA -0.079 4.261 4.340 0.000 0.000 0.209 284 Q C 1.144 176.984 176.000 -0.266 0.000 0.977 284 Q CA 0.995 56.664 55.803 -0.224 0.000 0.885 284 Q CB 0.171 28.850 28.738 -0.098 0.000 0.941 284 Q HN 0.166 nan 8.270 nan 0.000 0.464 285 A N -0.593 122.095 122.820 -0.221 0.000 2.564 285 A HA 0.092 4.412 4.320 0.000 0.000 0.279 285 A C -0.619 176.941 177.584 -0.040 0.000 1.232 285 A CA -0.461 51.520 52.037 -0.094 0.000 0.950 285 A CB -0.002 18.968 19.000 -0.050 0.000 1.138 285 A HN 0.392 nan 8.150 nan 0.000 0.526 286 H N -1.042 118.000 119.070 -0.047 0.000 2.557 286 H HA -0.167 4.389 4.556 0.000 0.000 0.319 286 H C -0.168 175.113 175.328 -0.078 0.000 1.102 286 H CA 1.286 57.303 56.048 -0.052 0.000 1.126 286 H CB -1.378 28.362 29.762 -0.037 0.000 1.498 286 H HN 0.574 nan 8.280 nan 0.000 0.411 287 M N 2.131 121.693 119.600 -0.064 0.000 2.167 287 M HA 0.263 4.743 4.480 0.000 0.000 0.333 287 M C -2.097 174.131 176.300 -0.119 0.000 1.030 287 M CA -1.572 53.645 55.300 -0.138 0.000 0.963 287 M CB 2.080 34.486 32.600 -0.324 0.000 1.589 287 M HN -0.113 nan 8.290 nan 0.000 0.431 288 P HA 0.107 nan 4.420 nan 0.000 0.268 288 P C -1.098 176.179 177.300 -0.038 0.000 1.205 288 P CA -0.192 62.875 63.100 -0.055 0.000 0.771 288 P CB 0.768 32.488 31.700 0.033 0.000 0.858 289 V N 3.914 123.801 119.914 -0.044 0.000 2.495 289 V HA 0.299 4.419 4.120 0.000 0.000 0.298 289 V C 0.313 176.401 176.094 -0.011 0.000 1.031 289 V CA -0.534 61.773 62.300 0.013 0.000 0.871 289 V CB 1.563 33.406 31.823 0.033 0.000 0.988 289 V HN 0.556 nan 8.190 nan 0.000 0.432 290 Q N 3.485 123.310 119.800 0.043 0.000 2.290 290 Q HA 0.578 4.918 4.340 0.000 0.000 0.259 290 Q C -1.388 174.607 176.000 -0.008 0.000 0.941 290 Q CA -0.458 55.344 55.803 -0.002 0.000 0.912 290 Q CB 1.902 30.655 28.738 0.025 0.000 1.244 290 Q HN 0.586 nan 8.270 nan 0.000 0.441 291 V N 4.173 124.071 119.914 -0.026 0.000 2.432 291 V HA 0.621 4.741 4.120 0.000 0.000 0.275 291 V C 0.641 176.921 176.094 0.310 0.000 1.043 291 V CA 0.232 62.637 62.300 0.175 0.000 0.925 291 V CB 0.942 32.974 31.823 0.349 0.000 0.985 291 V HN 0.951 nan 8.190 nan 0.000 0.466 292 G N 2.553 111.527 108.800 0.291 0.000 3.247 292 G HA2 0.923 4.883 3.960 0.000 0.000 0.226 292 G HA3 0.923 4.883 3.960 0.000 0.000 0.226 292 G C -0.223 174.805 174.900 0.213 0.000 1.220 292 G CA -0.153 45.137 45.100 0.316 0.000 0.875 292 G HN 1.199 nan 8.290 nan 0.000 0.606 293 G N -2.266 106.534 108.800 -0.001 0.000 2.335 293 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 293 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 293 G C -1.049 173.612 174.900 -0.399 0.000 1.261 293 G CA -0.369 44.590 45.100 -0.235 0.000 0.871 293 G HN 0.464 nan 8.290 nan 0.000 0.491 294 F N -1.478 118.492 119.950 0.033 0.000 2.126 294 F HA 0.606 5.133 4.527 0.000 0.000 0.200 294 F C 1.280 177.214 175.800 0.222 0.000 1.294 294 F CA -0.371 57.672 58.000 0.073 0.000 1.267 294 F CB -0.024 39.047 39.000 0.118 0.000 1.855 294 F HN 0.198 nan 8.300 nan 0.000 0.193 295 L N 0.951 122.490 121.223 0.527 0.000 2.928 295 L HA 0.301 4.641 4.340 0.000 0.000 0.246 295 L C -0.539 176.619 176.870 0.480 0.000 1.239 295 L CA -0.112 54.981 54.840 0.421 0.000 1.035 295 L CB -1.333 40.908 42.059 0.303 0.000 1.360 295 L HN 0.162 nan 8.230 nan 0.000 0.529 296 E N -0.329 120.102 120.200 0.384 0.000 2.436 296 E HA 0.127 4.477 4.350 0.000 0.000 0.262 296 E C 0.927 177.784 176.600 0.429 0.000 1.063 296 E CA 0.280 56.846 56.400 0.276 0.000 0.944 296 E CB 0.445 30.084 29.700 -0.102 0.000 0.950 296 E HN 0.352 nan 8.360 nan 0.000 0.444 297 S N 2.215 118.116 115.700 0.335 0.000 2.640 297 S HA 0.147 4.617 4.470 0.000 0.000 0.262 297 S C 1.011 175.647 174.600 0.059 0.000 1.232 297 S CA -0.450 57.785 58.200 0.058 0.000 0.988 297 S CB 0.723 64.039 63.200 0.192 0.000 1.034 297 S HN 0.540 nan 8.310 nan 0.000 0.569 298 R N -0.574 119.870 120.500 -0.094 0.000 2.200 298 R HA -0.037 4.303 4.340 0.000 0.000 0.234 298 R C 2.098 178.387 176.300 -0.017 0.000 1.127 298 R CA 1.108 57.204 56.100 -0.007 0.000 0.989 298 R CB -0.785 29.488 30.300 -0.044 0.000 0.869 298 R HN 0.685 nan 8.270 nan 0.000 0.459 299 L N -0.332 120.843 121.223 -0.080 0.000 2.044 299 L HA -0.024 4.317 4.340 0.000 0.000 0.205 299 L C 2.229 179.076 176.870 -0.040 0.000 1.075 299 L CA 1.722 56.481 54.840 -0.135 0.000 0.747 299 L CB -0.546 41.330 42.059 -0.305 0.000 0.903 299 L HN 0.166 nan 8.230 nan 0.000 0.435 300 G N -0.666 108.132 108.800 -0.003 0.000 2.418 300 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 300 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 300 G C 1.284 176.064 174.900 -0.200 0.000 1.158 300 G CA 0.808 45.858 45.100 -0.084 0.000 0.771 300 G HN 0.385 nan 8.290 nan 0.000 0.545 301 F N 1.265 121.126 119.950 -0.148 0.000 2.502 301 F HA 0.051 4.579 4.527 0.001 0.000 0.298 301 F C 2.939 178.519 175.800 -0.367 0.000 1.111 301 F CA 1.273 59.064 58.000 -0.349 0.000 1.445 301 F CB -0.258 38.523 39.000 -0.366 0.000 1.081 301 F HN 0.027 nan 8.300 nan 0.000 0.558 302 T N -0.442 114.089 114.554 -0.039 0.000 2.821 302 T HA -0.153 4.197 4.350 0.000 0.000 0.267 302 T C 2.325 177.078 174.700 0.089 0.000 1.046 302 T CA 1.208 63.298 62.100 -0.017 0.000 1.139 302 T CB -0.418 68.460 68.868 0.017 0.000 0.871 302 T HN 0.295 nan 8.240 nan 0.000 0.454 303 A N 1.420 124.269 122.820 0.047 0.000 1.898 303 A HA 0.186 4.506 4.320 0.000 0.000 0.216 303 A C 2.643 180.249 177.584 0.038 0.000 1.181 303 A CA 1.761 53.840 52.037 0.071 0.000 0.620 303 A CB -1.107 17.896 19.000 0.005 0.000 0.819 303 A HN 0.490 nan 8.150 nan 0.000 0.442 304 A N -0.011 122.754 122.820 -0.091 0.000 1.883 304 A HA 0.095 4.415 4.320 0.000 0.000 0.217 304 A C 2.510 180.121 177.584 0.046 0.000 1.186 304 A CA 2.314 54.303 52.037 -0.079 0.000 0.624 304 A CB -1.066 17.758 19.000 -0.292 0.000 0.822 304 A HN 1.104 nan 8.150 nan 0.000 0.444 305 A N -1.493 121.277 122.820 -0.083 0.000 1.930 305 A HA -0.171 4.149 4.320 0.000 0.000 0.217 305 A C 2.042 179.653 177.584 0.044 0.000 1.175 305 A CA 1.502 53.582 52.037 0.072 0.000 0.627 305 A CB -0.897 18.064 19.000 -0.066 0.000 0.815 305 A HN 0.683 nan 8.150 nan 0.000 0.443 306 H N -0.717 118.393 119.070 0.066 0.000 2.321 306 H HA -0.095 4.461 4.556 0.000 0.000 0.300 306 H C 2.300 177.701 175.328 0.122 0.000 1.087 306 H CA 1.900 58.023 56.048 0.124 0.000 1.319 306 H CB -0.327 29.513 29.762 0.130 0.000 1.379 306 H HN 0.295 nan 8.280 nan 0.000 0.501 307 V N 1.180 121.223 119.914 0.216 0.000 2.407 307 V HA -0.220 3.900 4.120 0.000 0.000 0.248 307 V C 2.784 178.971 176.094 0.154 0.000 1.055 307 V CA 1.320 63.703 62.300 0.138 0.000 1.049 307 V CB -0.949 30.923 31.823 0.081 0.000 0.662 307 V HN 0.454 nan 8.190 nan 0.000 0.455 308 A N -0.371 122.576 122.820 0.212 0.000 2.024 308 A HA -0.137 4.183 4.320 0.000 0.000 0.220 308 A C 1.999 179.690 177.584 0.180 0.000 1.164 308 A CA 1.493 53.688 52.037 0.264 0.000 0.643 308 A CB -0.484 18.788 19.000 0.453 0.000 0.806 308 A HN 0.551 nan 8.150 nan 0.000 0.451 309 L N -0.604 120.687 121.223 0.113 0.000 2.612 309 L HA 0.059 4.399 4.340 0.000 0.000 0.230 309 L C 1.694 178.615 176.870 0.086 0.000 1.140 309 L CA -0.166 54.705 54.840 0.051 0.000 0.896 309 L CB 0.174 42.193 42.059 -0.068 0.000 1.065 309 L HN 0.206 nan 8.230 nan 0.000 0.447 310 V N -1.587 118.385 119.914 0.097 0.000 3.052 310 V HA 0.021 4.141 4.120 0.000 0.000 0.254 310 V C 0.902 177.025 176.094 0.050 0.000 1.100 310 V CA 0.749 63.097 62.300 0.080 0.000 1.112 310 V CB 0.592 32.455 31.823 0.065 0.000 0.738 310 V HN 0.455 nan 8.190 nan 0.000 0.469 311 S N -1.551 114.175 115.700 0.044 0.000 2.537 311 S HA 0.378 4.849 4.470 0.000 0.000 0.270 311 S C 0.041 174.649 174.600 0.014 0.000 1.142 311 S CA -0.667 57.546 58.200 0.022 0.000 0.870 311 S CB 1.909 65.115 63.200 0.011 0.000 1.112 311 S HN 0.075 nan 8.310 nan 0.000 0.466 312 K N 1.534 121.935 120.400 0.001 0.000 2.439 312 K HA 0.089 4.409 4.320 0.000 0.000 0.197 312 K C 1.754 178.334 176.600 -0.034 0.000 1.041 312 K CA 1.233 57.515 56.287 -0.009 0.000 0.970 312 K CB -0.244 32.252 32.500 -0.007 0.000 0.773 312 K HN 0.632 nan 8.250 nan 0.000 0.479 313 T N -0.081 114.452 114.554 -0.035 0.000 2.995 313 T HA 0.099 4.449 4.350 0.000 0.000 0.269 313 T C 0.432 175.077 174.700 -0.091 0.000 1.091 313 T CA 0.235 62.301 62.100 -0.057 0.000 1.128 313 T CB -0.052 68.788 68.868 -0.047 0.000 0.891 313 T HN 0.045 nan 8.240 nan 0.000 0.492 314 I N 1.629 122.154 120.570 -0.075 0.000 2.441 314 I HA 0.174 4.345 4.170 0.000 0.000 0.287 314 I C 1.133 177.111 176.117 -0.231 0.000 1.049 314 I CA -0.445 60.778 61.300 -0.128 0.000 1.381 314 I CB 1.001 38.982 38.000 -0.031 0.000 1.409 314 I HN 0.398 nan 8.210 nan 0.000 0.523 315 C N 3.141 122.139 119.300 -0.504 0.000 4.183 315 C HA 0.336 4.797 4.460 0.000 0.000 0.332 315 C C -0.392 174.035 174.990 -0.939 0.000 2.007 315 C CA -0.603 58.049 59.018 -0.610 0.000 1.657 315 C CB -1.212 26.187 27.740 -0.568 0.000 3.022 315 C HN 0.567 nan 8.230 nan 0.000 0.579 316 Y N 0.330 120.167 120.300 -0.772 0.000 2.524 316 Y HA 0.742 5.292 4.550 0.001 0.000 0.344 316 Y C -0.598 174.666 175.900 -1.060 0.000 1.012 316 Y CA -1.170 56.546 58.100 -0.639 0.000 1.068 316 Y CB 1.048 39.394 38.460 -0.190 0.000 1.249 316 Y HN 0.203 nan 8.280 nan 0.000 0.468 317 Y N 0.196 120.461 120.300 -0.057 0.000 2.396 317 Y HA 0.347 4.898 4.550 0.000 0.000 0.332 317 Y C -1.028 174.657 175.900 -0.358 0.000 1.034 317 Y CA -1.368 56.463 58.100 -0.448 0.000 1.057 317 Y CB 1.909 39.923 38.460 -0.743 0.000 1.220 317 Y HN 0.487 nan 8.280 nan 0.000 0.440 318 D N 2.863 123.160 120.400 -0.172 0.000 2.460 318 D HA 0.344 4.984 4.640 0.000 0.000 0.268 318 D C -1.209 175.277 176.300 0.310 0.000 1.153 318 D CA -0.228 53.792 54.000 0.034 0.000 0.929 318 D CB 0.098 40.943 40.800 0.074 0.000 1.015 318 D HN 0.297 nan 8.370 nan 0.000 0.502 319 F N 1.774 121.693 119.950 -0.051 0.000 2.879 319 F HA 0.194 4.721 4.527 0.000 0.000 0.354 319 F C 1.144 176.630 175.800 -0.522 0.000 1.291 319 F CA -0.882 56.878 58.000 -0.400 0.000 1.238 319 F CB 0.299 39.204 39.000 -0.158 0.000 1.005 319 F HN 0.301 nan 8.300 nan 0.000 0.508 320 D N -1.761 118.461 120.400 -0.296 0.000 2.277 320 D HA -0.097 4.543 4.640 0.000 0.000 0.209 320 D C 1.661 177.683 176.300 -0.463 0.000 0.970 320 D CA 1.100 54.891 54.000 -0.348 0.000 0.874 320 D CB -0.798 39.664 40.800 -0.564 0.000 0.982 320 D HN 0.256 nan 8.370 nan 0.000 0.504 321 T N -0.562 113.729 114.554 -0.439 0.000 2.803 321 T HA -0.092 4.258 4.350 0.000 0.000 0.269 321 T C -0.781 173.813 174.700 -0.176 0.000 1.052 321 T CA 0.982 62.924 62.100 -0.263 0.000 1.136 321 T CB -1.556 67.248 68.868 -0.107 0.000 0.864 321 T HN 0.099 nan 8.240 nan 0.000 0.467 322 P HA 0.011 nan 4.420 nan 0.000 0.217 322 P C 1.445 178.451 177.300 -0.489 0.000 1.148 322 P CA 0.826 63.525 63.100 -0.668 0.000 0.828 322 P CB -0.367 31.022 31.700 -0.518 0.000 0.783 323 L N -2.211 118.796 121.223 -0.361 0.000 2.549 323 L HA -0.037 4.303 4.340 0.000 0.000 0.229 323 L C 2.024 178.911 176.870 0.028 0.000 1.158 323 L CA 0.974 55.701 54.840 -0.188 0.000 0.842 323 L CB -0.771 41.243 42.059 -0.074 0.000 0.952 323 L HN 0.057 nan 8.230 nan 0.000 0.452 324 M N -1.581 118.074 119.600 0.091 0.000 2.428 324 M HA 0.130 4.611 4.480 0.000 0.000 0.239 324 M C -0.159 176.306 176.300 0.274 0.000 1.121 324 M CA -0.043 55.367 55.300 0.183 0.000 1.019 324 M CB 0.320 33.001 32.600 0.135 0.000 1.485 324 M HN -0.078 nan 8.290 nan 0.000 0.484 325 F N 1.528 121.460 119.950 -0.029 0.000 2.459 325 F HA 0.051 4.578 4.527 0.000 0.000 0.346 325 F C 1.621 177.412 175.800 -0.014 0.000 1.128 325 F CA -0.202 57.788 58.000 -0.018 0.000 1.268 325 F CB 0.261 39.250 39.000 -0.019 0.000 1.161 325 F HN 0.078 nan 8.300 nan 0.000 0.583 326 E N 1.097 121.366 120.200 0.116 0.000 2.204 326 E HA 0.091 4.442 4.350 0.000 0.000 0.194 326 E C -0.079 176.576 176.600 0.091 0.000 0.989 326 E CA 0.861 57.304 56.400 0.072 0.000 0.824 326 E CB 0.213 29.927 29.700 0.024 0.000 0.756 326 E HN 0.528 nan 8.360 nan 0.000 0.477 327 A N 1.022 123.923 122.820 0.136 0.000 2.459 327 A HA 0.247 4.567 4.320 0.000 0.000 0.296 327 A C -1.662 176.000 177.584 0.130 0.000 1.039 327 A CA -0.790 51.308 52.037 0.102 0.000 0.698 327 A CB 1.535 20.580 19.000 0.075 0.000 1.261 327 A HN -0.040 nan 8.150 nan 0.000 0.405 328 D N 3.474 123.896 120.400 0.037 0.000 2.347 328 D HA 0.475 5.115 4.640 0.000 0.000 0.235 328 D C -1.535 174.705 176.300 -0.100 0.000 1.149 328 D CA -1.533 52.449 54.000 -0.030 0.000 0.850 328 D CB 1.348 42.099 40.800 -0.081 0.000 1.061 328 D HN 0.248 nan 8.370 nan 0.000 0.487 329 P HA 0.112 nan 4.420 nan 0.000 0.268 329 P C -0.176 176.994 177.300 -0.217 0.000 1.329 329 P CA -0.180 62.674 63.100 -0.409 0.000 0.899 329 P CB 0.524 31.566 31.700 -1.096 0.000 1.378 330 V N 1.389 121.195 119.914 -0.180 0.000 2.567 330 V HA 0.294 4.414 4.120 0.000 0.000 0.289 330 V C 0.697 176.661 176.094 -0.216 0.000 1.049 330 V CA -0.592 61.545 62.300 -0.272 0.000 0.969 330 V CB 1.573 33.224 31.823 -0.287 0.000 0.995 330 V HN 0.018 nan 8.190 nan 0.000 0.471 331 R N 2.724 123.066 120.500 -0.263 0.000 2.338 331 R HA 0.613 4.953 4.340 0.000 0.000 0.317 331 R C 0.568 176.755 176.300 -0.189 0.000 0.968 331 R CA 0.759 56.751 56.100 -0.179 0.000 0.849 331 R CB 1.037 31.248 30.300 -0.147 0.000 1.128 331 R HN 1.086 nan 8.270 nan 0.000 0.448 332 G N 2.534 111.260 108.800 -0.123 0.000 2.512 332 G HA2 0.065 4.026 3.960 0.000 0.000 0.254 332 G HA3 0.065 4.026 3.960 0.000 0.000 0.254 332 G C 0.328 175.169 174.900 -0.099 0.000 1.199 332 G CA -0.384 44.657 45.100 -0.098 0.000 0.941 332 G HN 1.514 nan 8.290 nan 0.000 0.569 333 G N -1.141 107.611 108.800 -0.082 0.000 2.796 333 G HA2 0.261 4.221 3.960 0.000 0.000 0.226 333 G HA3 0.261 4.221 3.960 0.000 0.000 0.226 333 G C 0.542 175.406 174.900 -0.060 0.000 1.381 333 G CA 0.680 45.738 45.100 -0.069 0.000 0.867 333 G HN 2.460 nan 8.290 nan 0.000 0.552 334 I N -1.735 118.789 120.570 -0.076 0.000 2.752 334 I HA 0.528 4.699 4.170 0.000 0.000 0.287 334 I C 0.891 176.957 176.117 -0.087 0.000 1.188 334 I CA -0.473 60.753 61.300 -0.124 0.000 1.427 334 I CB 0.928 38.809 38.000 -0.198 0.000 1.365 334 I HN 1.178 nan 8.210 nan 0.000 0.585 335 V N 6.548 126.396 119.914 -0.109 0.000 2.555 335 V HA 0.454 4.575 4.120 0.000 0.000 0.302 335 V C -0.949 175.100 176.094 -0.076 0.000 1.038 335 V CA -0.571 61.717 62.300 -0.019 0.000 0.887 335 V CB 1.379 33.196 31.823 -0.010 0.000 0.991 335 V HN 0.656 nan 8.190 nan 0.000 0.434 336 Y N 5.230 125.510 120.300 -0.033 0.000 2.365 336 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 336 Y C 0.910 176.784 175.900 -0.043 0.000 1.016 336 Y CA -0.012 58.077 58.100 -0.018 0.000 1.196 336 Y CB 1.020 39.492 38.460 0.020 0.000 1.167 336 Y HN 0.697 nan 8.280 nan 0.000 0.509 337 Q N 1.961 121.779 119.800 0.030 0.000 2.364 337 Q HA 0.307 4.648 4.340 0.000 0.000 0.204 337 Q C -0.555 175.411 176.000 -0.056 0.000 1.002 337 Q CA -1.254 54.538 55.803 -0.019 0.000 1.012 337 Q CB 0.916 29.624 28.738 -0.050 0.000 1.188 337 Q HN 0.586 nan 8.270 nan 0.000 0.522 338 Q N 0.197 119.945 119.800 -0.087 0.000 2.417 338 Q HA 0.212 4.552 4.340 0.000 0.000 0.241 338 Q C -0.523 175.384 176.000 -0.155 0.000 1.008 338 Q CA -0.150 55.569 55.803 -0.141 0.000 0.901 338 Q CB 0.611 29.282 28.738 -0.112 0.000 1.259 338 Q HN 0.561 nan 8.270 nan 0.000 0.489 339 R N -0.144 120.221 120.500 -0.227 0.000 3.954 339 R HA -0.213 4.127 4.340 0.000 0.000 0.422 339 R C 0.766 176.981 176.300 -0.143 0.000 1.091 339 R CA 0.469 56.463 56.100 -0.177 0.000 1.168 339 R CB -2.361 27.887 30.300 -0.087 0.000 1.752 339 R HN 1.244 nan 8.270 nan 0.000 0.547 340 G N 0.358 109.031 108.800 -0.212 0.000 2.143 340 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 340 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 340 G C 0.259 175.193 174.900 0.056 0.000 0.991 340 G CA 0.339 45.476 45.100 0.062 0.000 0.689 340 G HN 0.384 nan 8.290 nan 0.000 0.522 341 I N 1.331 121.877 120.570 -0.039 0.000 2.529 341 I HA 0.272 4.443 4.170 0.000 0.000 0.284 341 I C 0.702 176.734 176.117 -0.141 0.000 1.082 341 I CA -0.374 60.871 61.300 -0.092 0.000 1.406 341 I CB 0.673 38.617 38.000 -0.092 0.000 1.405 341 I HN -0.058 nan 8.210 nan 0.000 0.548 342 I N 5.854 126.298 120.570 -0.210 0.000 2.404 342 I HA 0.358 4.528 4.170 0.000 0.000 0.293 342 I C 0.013 175.992 176.117 -0.230 0.000 0.992 342 I CA -0.445 60.688 61.300 -0.277 0.000 1.149 342 I CB 1.485 39.310 38.000 -0.291 0.000 1.315 342 I HN 0.605 nan 8.210 nan 0.000 0.446 343 E N 4.313 124.388 120.200 -0.209 0.000 2.166 343 E HA 0.473 4.823 4.350 0.000 0.000 0.275 343 E C -1.150 175.340 176.600 -0.183 0.000 0.941 343 E CA -0.663 55.632 56.400 -0.174 0.000 0.784 343 E CB 2.805 32.432 29.700 -0.123 0.000 1.115 343 E HN 0.268 nan 8.360 nan 0.000 0.399 344 V N 5.203 124.992 119.914 -0.207 0.000 2.439 344 V HA 0.235 4.355 4.120 0.000 0.000 0.282 344 V C -2.126 173.897 176.094 -0.119 0.000 1.039 344 V CA -1.940 60.214 62.300 -0.243 0.000 0.913 344 V CB 1.153 32.735 31.823 -0.401 0.000 0.983 344 V HN 0.625 nan 8.190 nan 0.000 0.460 345 P HA 0.060 nan 4.420 nan 0.000 0.266 345 P C 0.260 177.666 177.300 0.177 0.000 1.193 345 P CA 0.257 63.391 63.100 0.057 0.000 0.770 345 P CB 0.819 32.579 31.700 0.100 0.000 0.836 346 E N -0.004 120.283 120.200 0.146 0.000 2.511 346 E HA 0.020 4.371 4.350 0.000 0.000 0.209 346 E C 0.233 176.895 176.600 0.103 0.000 0.986 346 E CA 0.018 56.526 56.400 0.181 0.000 0.974 346 E CB 0.138 29.917 29.700 0.133 0.000 1.030 346 E HN 0.573 nan 8.360 nan 0.000 0.490 347 T N -1.276 113.324 114.554 0.077 0.000 2.813 347 T HA 0.495 4.845 4.350 0.000 0.000 0.297 347 T C 0.669 175.385 174.700 0.026 0.000 1.036 347 T CA -0.382 61.741 62.100 0.038 0.000 1.044 347 T CB 1.319 70.202 68.868 0.025 0.000 0.993 347 T HN 0.121 nan 8.240 nan 0.000 0.535 348 A N 1.077 123.898 122.820 0.001 0.000 2.520 348 A HA 0.578 4.898 4.320 0.000 0.000 0.235 348 A C 1.374 178.943 177.584 -0.026 0.000 1.065 348 A CA 0.317 52.342 52.037 -0.020 0.000 0.764 348 A CB -1.317 17.673 19.000 -0.016 0.000 1.002 348 A HN 2.373 nan 8.150 nan 0.000 0.502 349 G N -0.291 108.468 108.800 -0.068 0.000 2.593 349 G HA2 -0.179 3.781 3.960 0.000 0.000 0.237 349 G HA3 -0.179 3.781 3.960 0.000 0.000 0.237 349 G C 0.801 175.627 174.900 -0.123 0.000 1.312 349 G CA 0.057 45.103 45.100 -0.088 0.000 0.896 349 G HN 1.415 nan 8.290 nan 0.000 0.574 350 L N 1.196 122.363 121.223 -0.094 0.000 2.127 350 L HA 0.148 4.488 4.340 0.000 0.000 0.211 350 L C 2.458 179.349 176.870 0.036 0.000 1.089 350 L CA 2.529 57.308 54.840 -0.101 0.000 0.757 350 L CB -0.912 41.136 42.059 -0.018 0.000 0.899 350 L HN 2.480 nan 8.230 nan 0.000 0.434 351 G N -0.482 108.333 108.800 0.025 0.000 2.147 351 G HA2 -0.176 3.785 3.960 0.000 0.000 0.244 351 G HA3 -0.176 3.785 3.960 0.000 0.000 0.244 351 G C 0.067 174.959 174.900 -0.013 0.000 1.005 351 G CA 0.366 45.493 45.100 0.045 0.000 0.713 351 G HN 0.855 nan 8.290 nan 0.000 0.515 352 A N -1.794 120.975 122.820 -0.084 0.000 2.606 352 A HA 1.109 5.429 4.320 0.000 0.000 0.293 352 A C 0.327 177.666 177.584 -0.407 0.000 1.082 352 A CA 0.207 52.117 52.037 -0.213 0.000 0.685 352 A CB 1.356 20.230 19.000 -0.210 0.000 1.284 352 A HN 2.007 nan 8.150 nan 0.000 0.408 353 G N -1.098 107.333 108.800 -0.614 0.000 2.731 353 G HA2 0.580 4.541 3.960 0.000 0.000 0.309 353 G HA3 0.580 4.541 3.960 0.000 0.000 0.309 353 G C -1.994 172.318 174.900 -0.980 0.000 1.273 353 G CA -0.433 44.003 45.100 -1.107 0.000 0.798 353 G HN 0.623 nan 8.290 nan 0.000 0.509 354 Y N 0.105 120.100 120.300 -0.508 0.000 2.409 354 Y HA 0.600 5.151 4.550 0.000 0.000 0.339 354 Y C 0.709 176.560 175.900 -0.082 0.000 1.033 354 Y CA -0.623 57.361 58.100 -0.194 0.000 1.094 354 Y CB 2.009 40.450 38.460 -0.033 0.000 1.210 354 Y HN 0.494 nan 8.280 nan 0.000 0.456 355 Q N 2.654 122.505 119.800 0.086 0.000 2.354 355 Q HA -0.052 4.288 4.340 0.000 0.000 0.310 355 Q C -0.429 175.655 176.000 0.140 0.000 1.104 355 Q CA 0.160 56.005 55.803 0.071 0.000 0.968 355 Q CB 0.390 29.155 28.738 0.044 0.000 1.251 355 Q HN 0.578 nan 8.270 nan 0.000 0.411 356 K N 1.859 122.316 120.400 0.096 0.000 2.484 356 K HA 0.009 4.329 4.320 0.000 0.000 0.280 356 K C -0.228 176.444 176.600 0.121 0.000 1.013 356 K CA 0.484 56.832 56.287 0.100 0.000 1.029 356 K CB 0.188 32.729 32.500 0.069 0.000 0.902 356 K HN 0.778 nan 8.250 nan 0.000 0.481 357 D N 0.349 120.819 120.400 0.116 0.000 2.955 357 D HA -0.360 4.280 4.640 0.000 0.000 0.226 357 D C 0.123 176.493 176.300 0.117 0.000 1.178 357 D CA 1.700 55.758 54.000 0.097 0.000 0.808 357 D CB -1.880 38.963 40.800 0.071 0.000 1.099 357 D HN 0.817 nan 8.370 nan 0.000 0.421 358 Y N 0.450 120.772 120.300 0.036 0.000 2.184 358 Y HA 0.123 4.673 4.550 0.000 0.000 0.290 358 Y C 1.990 177.884 175.900 -0.011 0.000 1.129 358 Y CA 1.559 59.672 58.100 0.023 0.000 1.144 358 Y CB -0.324 38.161 38.460 0.041 0.000 0.995 358 Y HN 0.201 nan 8.280 nan 0.000 0.513 359 L N 0.221 121.357 121.223 -0.145 0.000 2.079 359 L HA -0.225 4.116 4.340 0.000 0.000 0.210 359 L C 2.647 179.480 176.870 -0.061 0.000 1.081 359 L CA 1.730 56.398 54.840 -0.287 0.000 0.752 359 L CB -0.894 41.003 42.059 -0.270 0.000 0.896 359 L HN 0.413 nan 8.230 nan 0.000 0.433 360 S N -0.599 115.102 115.700 0.003 0.000 2.474 360 S HA -0.065 4.405 4.470 0.000 0.000 0.235 360 S C 1.794 176.388 174.600 -0.010 0.000 0.997 360 S CA 0.764 58.990 58.200 0.043 0.000 0.949 360 S CB -0.431 62.799 63.200 0.050 0.000 0.766 360 S HN 0.436 nan 8.310 nan 0.000 0.517 361 G N 0.420 109.170 108.800 -0.085 0.000 2.939 361 G HA2 0.369 4.329 3.960 0.000 0.000 0.210 361 G HA3 0.369 4.329 3.960 0.000 0.000 0.210 361 G C 0.157 174.979 174.900 -0.130 0.000 1.160 361 G CA -0.222 44.820 45.100 -0.097 0.000 0.770 361 G HN 0.355 nan 8.290 nan 0.000 0.543 362 L N 0.566 121.701 121.223 -0.147 0.000 2.399 362 L HA 0.333 4.673 4.340 0.000 0.000 0.266 362 L C 0.516 177.357 176.870 -0.049 0.000 1.114 362 L CA -1.191 53.575 54.840 -0.123 0.000 0.804 362 L CB 1.530 43.517 42.059 -0.120 0.000 1.146 362 L HN 0.179 nan 8.230 nan 0.000 0.451 363 E N 3.746 123.888 120.200 -0.098 0.000 2.351 363 E HA 0.157 4.508 4.350 0.000 0.000 0.266 363 E C -0.679 175.866 176.600 -0.090 0.000 1.031 363 E CA -0.077 56.249 56.400 -0.124 0.000 0.911 363 E CB 0.434 29.997 29.700 -0.228 0.000 0.986 363 E HN 0.550 nan 8.360 nan 0.000 0.446 364 K N 4.534 124.906 120.400 -0.046 0.000 2.482 364 K HA 0.560 4.880 4.320 0.000 0.000 0.257 364 K C -1.376 175.243 176.600 0.031 0.000 0.969 364 K CA -0.916 55.325 56.287 -0.075 0.000 0.842 364 K CB 1.633 33.897 32.500 -0.394 0.000 1.359 364 K HN 0.556 nan 8.250 nan 0.000 0.441 365 I N 0.374 120.928 120.570 -0.027 0.000 2.934 365 I HA 0.488 4.658 4.170 0.000 0.000 0.306 365 I C -1.710 174.301 176.117 -0.177 0.000 1.110 365 I CA -0.863 60.385 61.300 -0.086 0.000 1.019 365 I CB 2.286 40.206 38.000 -0.134 0.000 1.227 365 I HN 0.892 nan 8.210 nan 0.000 0.434 366 C N 7.610 126.831 119.300 -0.131 0.000 2.381 366 C HA 0.575 5.035 4.460 0.000 0.000 0.328 366 C C -0.961 173.978 174.990 -0.085 0.000 1.190 366 C CA -0.638 58.311 59.018 -0.114 0.000 1.369 366 C CB 0.239 27.919 27.740 -0.100 0.000 2.029 366 C HN 0.484 nan 8.230 nan 0.000 0.448 367 I N 6.548 127.078 120.570 -0.066 0.000 2.297 367 I HA 0.403 4.573 4.170 0.000 0.000 0.291 367 I C 0.479 176.579 176.117 -0.028 0.000 1.033 367 I CA 0.459 61.733 61.300 -0.043 0.000 1.253 367 I CB -0.290 37.695 38.000 -0.025 0.000 1.396 367 I HN 0.927 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.681 118.700 -0.032 0.000 1.763 368 N HA 0.000 4.740 4.740 0.000 0.000 0.220 368 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 368 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667