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 2r3v_1_C DATA FIRST_RESID 2 DATA SEQUENCE LSEVLLVSAP GKVILHGEHA VVHGKVALAV SLNLRTFLRL QPHSNGKVDL DATA SEQUENCE SLPNIGIKRA WDVARLQSLD TSFLXXXXVT TPTSEQVEKL KEVAGLPDDC DATA SEQUENCE AVTERLAVLA FLYLYLSICR KQRALPSLDI VVWSELPPGA GLGSSAAYSV DATA SEQUENCE CLAAALLTVC EEIPNPLKDG DCVNRWTKED LELINKWAFQ GERMIHGNPS DATA SEQUENCE GVDNAVSTWG GALRYHQGKI SSLKRSPALQ ILLTNTKVPR NTRALVAGVR DATA SEQUENCE NRLLKFPEIV APLLTSIDAI SLECERVLGE MGEAPAPEQY LVLEELIDMN DATA SEQUENCE QHHLNALGVG HASLDQLCQV TRARGLHSKL TGAGGGGCGI TLLKPGLEQP DATA SEQUENCE EVEATKQALT SCGFDCLETS IGAPGVSIHS ATSLDSRVQQ ALDG 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.872 176.870 0.003 0.000 1.165 2 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 2 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 3 S N 1.238 116.941 115.700 0.005 0.000 2.713 3 S HA 0.558 5.029 4.470 0.000 0.000 0.213 3 S C 1.037 175.645 174.600 0.013 0.000 1.176 3 S CA 1.008 59.214 58.200 0.010 0.000 1.256 3 S CB 0.764 63.972 63.200 0.013 0.000 0.951 3 S HN 0.679 nan 8.310 nan 0.000 0.506 4 E N -1.188 119.023 120.200 0.019 0.000 2.267 4 E HA 0.206 4.556 4.350 0.000 0.000 0.186 4 E C -0.423 176.194 176.600 0.028 0.000 0.954 4 E CA -0.126 56.288 56.400 0.023 0.000 1.414 4 E CB -0.079 29.638 29.700 0.027 0.000 2.698 4 E HN 0.306 nan 8.360 nan 0.000 0.927 5 V N 3.251 123.182 119.914 0.029 0.000 2.508 5 V HA 0.221 4.341 4.120 0.000 0.000 0.281 5 V C -0.214 175.902 176.094 0.035 0.000 1.041 5 V CA -0.464 61.854 62.300 0.030 0.000 1.016 5 V CB 0.828 32.669 31.823 0.030 0.000 0.984 5 V HN 0.240 nan 8.190 nan 0.000 0.478 6 L N 7.817 129.065 121.223 0.041 0.000 2.305 6 L HA 0.459 4.800 4.340 0.000 0.000 0.281 6 L C -0.221 176.699 176.870 0.083 0.000 1.085 6 L CA 0.056 54.932 54.840 0.059 0.000 0.813 6 L CB 1.267 43.368 42.059 0.071 0.000 1.157 6 L HN 0.604 nan 8.230 nan 0.000 0.436 7 L N 5.506 126.791 121.223 0.103 0.000 2.377 7 L HA 0.518 4.858 4.340 0.000 0.000 0.270 7 L C -0.261 176.721 176.870 0.188 0.000 0.991 7 L CA -0.622 54.321 54.840 0.171 0.000 0.851 7 L CB 1.799 43.972 42.059 0.191 0.000 1.218 7 L HN 0.360 nan 8.230 nan 0.000 0.420 8 V N 0.181 120.231 119.914 0.227 0.000 2.960 8 V HA 0.990 5.110 4.120 0.000 0.000 0.315 8 V C -0.154 176.090 176.094 0.249 0.000 1.087 8 V CA -0.564 61.860 62.300 0.207 0.000 0.982 8 V CB 1.904 33.867 31.823 0.233 0.000 1.039 8 V HN 0.724 nan 8.190 nan 0.000 0.437 9 S N 0.828 116.619 115.700 0.152 0.000 2.570 9 S HA 0.985 5.455 4.470 0.000 0.000 0.270 9 S C -0.633 173.944 174.600 -0.038 0.000 1.149 9 S CA -0.249 57.950 58.200 -0.002 0.000 0.837 9 S CB 1.627 64.796 63.200 -0.051 0.000 1.124 9 S HN 2.435 nan 8.310 nan 0.000 0.465 10 A N 1.541 124.278 122.820 -0.138 0.000 2.549 10 A HA 0.964 5.284 4.320 0.000 0.000 0.297 10 A C -3.219 174.290 177.584 -0.124 0.000 1.061 10 A CA -1.770 50.214 52.037 -0.087 0.000 0.690 10 A CB 1.649 20.607 19.000 -0.069 0.000 1.287 10 A HN 0.631 nan 8.150 nan 0.000 0.402 11 P HA 0.460 nan 4.420 nan 0.000 0.281 11 P C 0.339 177.604 177.300 -0.058 0.000 1.264 11 P CA 0.073 63.133 63.100 -0.066 0.000 0.824 11 P CB 1.628 33.315 31.700 -0.021 0.000 1.092 12 G N 0.509 109.275 108.800 -0.057 0.000 2.630 12 G HA2 0.485 4.445 3.960 0.000 0.000 0.223 12 G HA3 0.485 4.445 3.960 0.000 0.000 0.223 12 G C -0.456 174.422 174.900 -0.036 0.000 1.434 12 G CA -0.210 44.860 45.100 -0.049 0.000 1.057 12 G HN 0.719 nan 8.290 nan 0.000 0.570 13 K N -1.512 118.864 120.400 -0.040 0.000 2.532 13 K HA 0.566 4.886 4.320 0.000 0.000 0.265 13 K C -1.501 175.070 176.600 -0.048 0.000 0.948 13 K CA -0.639 55.626 56.287 -0.038 0.000 0.842 13 K CB 1.792 34.269 32.500 -0.039 0.000 1.392 13 K HN 1.071 nan 8.250 nan 0.000 0.436 14 V N -0.238 119.647 119.914 -0.048 0.000 2.851 14 V HA 0.551 4.671 4.120 0.000 0.000 0.307 14 V C -0.310 175.745 176.094 -0.065 0.000 1.129 14 V CA -1.053 61.211 62.300 -0.060 0.000 0.932 14 V CB 1.472 33.260 31.823 -0.058 0.000 1.024 14 V HN 0.719 nan 8.190 nan 0.000 0.426 15 I N 4.136 124.661 120.570 -0.075 0.000 2.396 15 I HA 0.174 4.345 4.170 0.000 0.000 0.289 15 I C 1.058 177.106 176.117 -0.114 0.000 1.056 15 I CA -0.188 61.067 61.300 -0.075 0.000 1.365 15 I CB 1.483 39.443 38.000 -0.067 0.000 1.407 15 I HN 0.698 nan 8.210 nan 0.000 0.509 16 L N 7.105 128.241 121.223 -0.146 0.000 2.068 16 L HA 0.098 4.439 4.340 0.000 0.000 0.204 16 L C 0.396 176.925 176.870 -0.569 0.000 1.076 16 L CA 1.811 56.454 54.840 -0.329 0.000 0.753 16 L CB -0.223 41.669 42.059 -0.278 0.000 0.910 16 L HN 0.532 nan 8.230 nan 0.000 0.439 17 H N -2.362 116.701 119.070 -0.012 0.000 2.974 17 H HA 0.540 5.096 4.556 0.000 0.000 0.366 17 H C 0.382 175.710 175.328 0.001 0.000 1.155 17 H CA -0.196 55.846 56.048 -0.011 0.000 1.186 17 H CB 1.607 31.356 29.762 -0.022 0.000 1.799 17 H HN 0.048 nan 8.280 nan 0.000 0.541 18 G N 2.149 111.034 108.800 0.141 0.000 2.380 18 G HA2 -0.288 3.673 3.960 0.000 0.000 0.197 18 G HA3 -0.288 3.673 3.960 0.000 0.000 0.197 18 G C 1.046 175.992 174.900 0.077 0.000 1.001 18 G CA 0.536 45.694 45.100 0.096 0.000 0.668 18 G HN 0.510 nan 8.290 nan 0.000 0.483 19 E N 0.194 120.420 120.200 0.044 0.000 2.627 19 E HA -0.297 4.054 4.350 0.000 0.000 0.249 19 E C 1.690 178.232 176.600 -0.096 0.000 1.012 19 E CA 2.414 58.795 56.400 -0.032 0.000 1.272 19 E CB -0.480 29.236 29.700 0.026 0.000 1.200 19 E HN 0.731 nan 8.360 nan 0.000 0.495 20 H N -2.235 116.881 119.070 0.076 0.000 2.622 20 H HA 0.432 4.989 4.556 0.000 0.000 0.269 20 H C 1.579 177.002 175.328 0.158 0.000 0.977 20 H CA 0.568 56.678 56.048 0.105 0.000 1.179 20 H CB 0.566 30.394 29.762 0.109 0.000 1.458 20 H HN 0.239 nan 8.280 nan 0.000 0.531 21 A N 1.181 124.132 122.820 0.219 0.000 1.897 21 A HA -0.097 4.223 4.320 0.000 0.000 0.215 21 A C 2.576 180.248 177.584 0.146 0.000 1.181 21 A CA 1.405 53.553 52.037 0.186 0.000 0.620 21 A CB -0.784 18.289 19.000 0.121 0.000 0.821 21 A HN 0.193 nan 8.150 nan 0.000 0.443 22 V N -1.175 118.797 119.914 0.096 0.000 2.250 22 V HA -0.297 3.824 4.120 0.000 0.000 0.250 22 V C 2.227 178.355 176.094 0.058 0.000 1.060 22 V CA 2.246 64.591 62.300 0.075 0.000 1.030 22 V CB -1.895 30.027 31.823 0.167 0.000 0.643 22 V HN 0.228 nan 8.190 nan 0.000 0.445 23 V N 0.492 120.421 119.914 0.024 0.000 2.357 23 V HA -0.303 3.817 4.120 0.000 0.000 0.257 23 V C 2.005 177.937 176.094 -0.270 0.000 1.082 23 V CA 2.489 64.714 62.300 -0.125 0.000 1.078 23 V CB -1.298 30.406 31.823 -0.198 0.000 0.663 23 V HN 0.769 nan 8.190 nan 0.000 0.455 24 H N -0.566 118.542 119.070 0.062 0.000 2.591 24 H HA 0.380 4.936 4.556 0.000 0.000 0.302 24 H C 1.657 177.008 175.328 0.039 0.000 1.163 24 H CA 0.652 56.730 56.048 0.050 0.000 1.049 24 H CB -0.008 29.784 29.762 0.051 0.000 1.543 24 H HN 0.493 nan 8.280 nan 0.000 0.523 25 G N 1.425 110.271 108.800 0.077 0.000 2.155 25 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 25 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 25 G C 0.455 175.369 174.900 0.022 0.000 0.983 25 G CA 0.153 45.294 45.100 0.070 0.000 0.676 25 G HN 0.202 nan 8.290 nan 0.000 0.528 26 K N -0.326 120.067 120.400 -0.012 0.000 2.148 26 K HA 0.697 5.018 4.320 0.000 0.000 0.239 26 K C 0.662 177.113 176.600 -0.249 0.000 1.018 26 K CA -0.758 55.468 56.287 -0.100 0.000 0.923 26 K CB 1.125 33.624 32.500 -0.002 0.000 1.117 26 K HN 0.122 nan 8.250 nan 0.000 0.477 27 V N 0.530 120.272 119.914 -0.286 0.000 2.644 27 V HA 0.595 4.715 4.120 0.000 0.000 0.295 27 V C 0.028 176.078 176.094 -0.074 0.000 1.053 27 V CA -0.713 61.416 62.300 -0.285 0.000 0.987 27 V CB 1.276 32.928 31.823 -0.284 0.000 1.006 27 V HN 0.854 nan 8.190 nan 0.000 0.472 28 A N 4.531 127.351 122.820 0.001 0.000 2.498 28 A HA 0.884 5.204 4.320 0.000 0.000 0.298 28 A C -1.279 176.359 177.584 0.091 0.000 1.075 28 A CA -0.641 51.442 52.037 0.076 0.000 0.714 28 A CB 1.477 20.545 19.000 0.113 0.000 1.299 28 A HN 0.732 nan 8.150 nan 0.000 0.407 29 L N 1.542 122.816 121.223 0.085 0.000 2.305 29 L HA 0.686 5.026 4.340 0.000 0.000 0.284 29 L C 0.315 177.204 176.870 0.030 0.000 1.013 29 L CA -0.553 54.326 54.840 0.066 0.000 0.819 29 L CB 1.742 43.846 42.059 0.076 0.000 1.227 29 L HN 0.831 nan 8.230 nan 0.000 0.417 30 A N 3.846 126.684 122.820 0.029 0.000 2.317 30 A HA 0.817 5.137 4.320 0.000 0.000 0.327 30 A C -0.337 177.251 177.584 0.007 0.000 1.178 30 A CA -0.527 51.510 52.037 -0.000 0.000 0.817 30 A CB 1.508 20.502 19.000 -0.011 0.000 1.189 30 A HN 0.529 nan 8.150 nan 0.000 0.489 31 V N 0.283 120.191 119.914 -0.009 0.000 3.113 31 V HA 0.887 5.007 4.120 0.000 0.000 0.316 31 V C 0.167 176.263 176.094 0.002 0.000 1.125 31 V CA -0.372 61.930 62.300 0.003 0.000 1.026 31 V CB 1.524 33.342 31.823 -0.009 0.000 1.080 31 V HN 1.215 nan 8.190 nan 0.000 0.444 32 S N 2.117 117.827 115.700 0.016 0.000 2.513 32 S HA 0.569 5.040 4.470 0.000 0.000 0.276 32 S C -0.401 174.200 174.600 0.003 0.000 1.254 32 S CA -0.561 57.647 58.200 0.012 0.000 1.053 32 S CB 0.849 64.067 63.200 0.030 0.000 0.958 32 S HN 0.976 nan 8.310 nan 0.000 0.491 33 L N 3.181 124.398 121.223 -0.011 0.000 2.260 33 L HA 0.330 4.670 4.340 0.000 0.000 0.289 33 L C 0.347 177.211 176.870 -0.010 0.000 1.057 33 L CA -0.438 54.394 54.840 -0.014 0.000 0.811 33 L CB 0.581 42.623 42.059 -0.029 0.000 1.184 33 L HN 0.847 nan 8.230 nan 0.000 0.429 34 N N 4.370 123.074 118.700 0.007 0.000 3.115 34 N HA 0.031 4.772 4.740 0.000 0.000 0.305 34 N C -0.265 175.253 175.510 0.014 0.000 1.305 34 N CA 0.086 53.147 53.050 0.018 0.000 1.154 34 N CB -0.166 38.346 38.487 0.041 0.000 1.454 34 N HN 0.455 nan 8.380 nan 0.000 0.551 35 L N 1.473 122.685 121.223 -0.019 0.000 3.096 35 L HA 0.354 4.694 4.340 0.000 0.000 0.272 35 L C -0.083 176.725 176.870 -0.102 0.000 1.311 35 L CA -0.533 54.289 54.840 -0.031 0.000 0.943 35 L CB -0.216 41.821 42.059 -0.037 0.000 1.348 35 L HN 0.165 nan 8.230 nan 0.000 0.562 36 R N -0.754 119.661 120.500 -0.142 0.000 2.715 36 R HA 0.036 4.377 4.340 0.000 0.000 0.266 36 R C -0.062 175.940 176.300 -0.496 0.000 0.981 36 R CA 0.540 56.444 56.100 -0.326 0.000 1.105 36 R CB -0.340 29.685 30.300 -0.458 0.000 0.953 36 R HN 0.212 nan 8.270 nan 0.000 0.432 37 T N 2.043 116.304 114.554 -0.489 0.000 2.786 37 T HA 0.406 4.756 4.350 0.000 0.000 0.283 37 T C -0.791 173.674 174.700 -0.391 0.000 0.992 37 T CA -0.493 61.389 62.100 -0.363 0.000 0.954 37 T CB 0.377 69.160 68.868 -0.142 0.000 0.934 37 T HN 0.237 nan 8.240 nan 0.000 0.440 38 F N 3.230 123.266 119.950 0.143 0.000 2.410 38 F HA 0.563 5.091 4.527 0.000 0.000 0.349 38 F C 0.203 176.123 175.800 0.200 0.000 1.117 38 F CA -1.031 57.107 58.000 0.230 0.000 1.104 38 F CB 0.939 40.147 39.000 0.347 0.000 1.122 38 F HN 0.263 nan 8.300 nan 0.000 0.483 39 L N 4.832 126.234 121.223 0.298 0.000 2.346 39 L HA 0.619 4.959 4.340 0.000 0.000 0.276 39 L C -0.763 176.213 176.870 0.176 0.000 1.006 39 L CA -0.702 54.245 54.840 0.178 0.000 0.817 39 L CB 1.432 43.530 42.059 0.065 0.000 1.272 39 L HN 0.666 nan 8.230 nan 0.000 0.421 40 R N 5.675 126.248 120.500 0.121 0.000 2.494 40 R HA 0.611 4.952 4.340 0.000 0.000 0.305 40 R C -2.017 174.300 176.300 0.028 0.000 0.959 40 R CA -0.623 55.528 56.100 0.085 0.000 0.864 40 R CB 1.643 31.986 30.300 0.072 0.000 1.159 40 R HN 0.759 nan 8.270 nan 0.000 0.446 41 L N 3.494 124.731 121.223 0.024 0.000 2.408 41 L HA 0.446 4.786 4.340 0.000 0.000 0.268 41 L C -1.305 175.553 176.870 -0.021 0.000 0.986 41 L CA -0.565 54.269 54.840 -0.010 0.000 0.820 41 L CB 2.282 44.349 42.059 0.013 0.000 1.303 41 L HN 0.697 nan 8.230 nan 0.000 0.411 42 Q N 5.380 125.132 119.800 -0.080 0.000 2.275 42 Q HA 0.460 4.800 4.340 0.000 0.000 0.258 42 Q C -2.655 173.264 176.000 -0.135 0.000 0.960 42 Q CA -1.646 54.109 55.803 -0.081 0.000 0.801 42 Q CB 2.849 31.541 28.738 -0.078 0.000 1.302 42 Q HN 0.270 nan 8.270 nan 0.000 0.433 43 P HA 0.037 nan 4.420 nan 0.000 0.267 43 P C -0.949 176.469 177.300 0.197 0.000 1.205 43 P CA 0.398 63.528 63.100 0.051 0.000 0.765 43 P CB 0.279 32.018 31.700 0.066 0.000 0.828 44 H N 0.120 119.216 119.070 0.043 0.000 2.549 44 H HA 0.091 4.648 4.556 0.000 0.000 0.253 44 H C 0.075 175.428 175.328 0.042 0.000 1.170 44 H CA -0.379 55.691 56.048 0.038 0.000 0.943 44 H CB 0.309 30.095 29.762 0.039 0.000 1.849 44 H HN 0.382 nan 8.280 nan 0.000 0.603 45 S N 1.500 117.291 115.700 0.152 0.000 2.945 45 S HA -0.170 4.300 4.470 0.000 0.000 0.317 45 S C 0.906 175.551 174.600 0.076 0.000 0.836 45 S CA 0.923 59.181 58.200 0.098 0.000 2.148 45 S CB -0.737 62.505 63.200 0.070 0.000 1.289 45 S HN 0.795 nan 8.310 nan 0.000 0.689 46 N N 0.248 118.998 118.700 0.083 0.000 1.944 46 N HA 0.270 5.010 4.740 0.000 0.000 0.255 46 N C 0.402 175.951 175.510 0.065 0.000 1.272 46 N CA 0.053 53.138 53.050 0.059 0.000 0.783 46 N CB 0.135 38.647 38.487 0.041 0.000 1.379 46 N HN 1.027 nan 8.380 nan 0.000 0.517 47 G N 0.464 109.319 108.800 0.091 0.000 2.594 47 G HA2 0.315 4.275 3.960 0.000 0.000 0.422 47 G HA3 0.315 4.275 3.960 0.000 0.000 0.422 47 G C -1.634 173.330 174.900 0.106 0.000 1.190 47 G CA -0.656 44.502 45.100 0.096 0.000 1.234 47 G HN 0.279 nan 8.290 nan 0.000 0.584 48 K N 0.727 121.208 120.400 0.135 0.000 2.212 48 K HA 0.089 4.409 4.320 0.000 0.000 0.388 48 K C -0.224 176.466 176.600 0.150 0.000 1.624 48 K CA -0.559 55.810 56.287 0.138 0.000 1.232 48 K CB 0.403 32.976 32.500 0.121 0.000 1.420 48 K HN 0.987 nan 8.250 nan 0.000 0.461 49 V N 3.391 123.401 119.914 0.159 0.000 2.372 49 V HA 0.267 4.388 4.120 0.000 0.000 0.261 49 V C 0.572 176.765 176.094 0.166 0.000 1.055 49 V CA -0.464 61.905 62.300 0.115 0.000 0.930 49 V CB 0.564 32.379 31.823 -0.013 0.000 1.031 49 V HN 0.399 nan 8.190 nan 0.000 0.479 50 D N 4.965 125.411 120.400 0.077 0.000 2.229 50 D HA 0.576 5.216 4.640 0.000 0.000 0.249 50 D C -0.644 175.643 176.300 -0.022 0.000 1.027 50 D CA -0.449 53.583 54.000 0.053 0.000 0.923 50 D CB 2.901 43.718 40.800 0.029 0.000 1.174 50 D HN 0.265 nan 8.370 nan 0.000 0.443 51 L N 1.371 122.592 121.223 -0.004 0.000 2.676 51 L HA 0.178 4.518 4.340 0.000 0.000 0.262 51 L C -1.351 175.508 176.870 -0.018 0.000 0.965 51 L CA -0.141 54.651 54.840 -0.079 0.000 0.920 51 L CB 1.456 43.456 42.059 -0.099 0.000 1.260 51 L HN 0.355 nan 8.230 nan 0.000 0.422 52 S N 5.625 121.313 115.700 -0.019 0.000 2.454 52 S HA 0.786 5.256 4.470 0.000 0.000 0.306 52 S C -0.613 174.016 174.600 0.049 0.000 1.100 52 S CA -0.473 57.738 58.200 0.018 0.000 1.087 52 S CB 0.968 64.179 63.200 0.019 0.000 1.019 52 S HN 0.559 nan 8.310 nan 0.000 0.480 53 L N 6.821 128.083 121.223 0.066 0.000 2.495 53 L HA 0.343 4.683 4.340 0.000 0.000 0.248 53 L C -2.017 174.918 176.870 0.108 0.000 1.229 53 L CA -1.841 53.057 54.840 0.097 0.000 0.942 53 L CB 1.486 43.592 42.059 0.078 0.000 1.242 53 L HN 0.451 nan 8.230 nan 0.000 0.484 54 P HA -0.216 nan 4.420 nan 0.000 0.216 54 P C 0.989 178.402 177.300 0.189 0.000 1.157 54 P CA 1.671 64.874 63.100 0.170 0.000 0.880 54 P CB 0.108 31.944 31.700 0.227 0.000 0.791 55 N N -1.292 117.542 118.700 0.223 0.000 2.322 55 N HA -0.163 4.578 4.740 0.000 0.000 0.189 55 N C 0.910 176.463 175.510 0.071 0.000 1.012 55 N CA 0.584 53.711 53.050 0.128 0.000 0.880 55 N CB -0.190 38.309 38.487 0.021 0.000 0.967 55 N HN 0.138 nan 8.380 nan 0.000 0.439 56 I N -1.783 118.826 120.570 0.064 0.000 4.327 56 I HA 0.141 4.311 4.170 0.000 0.000 0.331 56 I C 1.458 177.600 176.117 0.042 0.000 1.348 56 I CA 0.439 61.762 61.300 0.038 0.000 1.152 56 I CB 0.088 38.098 38.000 0.017 0.000 1.151 56 I HN 0.144 nan 8.210 nan 0.000 0.410 57 G N 2.927 111.761 108.800 0.057 0.000 2.168 57 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 57 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 57 G C 0.505 175.425 174.900 0.032 0.000 0.977 57 G CA 0.656 45.783 45.100 0.045 0.000 0.659 57 G HN 0.514 nan 8.290 nan 0.000 0.533 58 I N -2.371 118.219 120.570 0.034 0.000 2.577 58 I HA 0.937 5.107 4.170 0.000 0.000 0.300 58 I C -0.175 175.957 176.117 0.025 0.000 0.990 58 I CA -1.287 60.028 61.300 0.025 0.000 1.283 58 I CB 1.897 39.914 38.000 0.028 0.000 1.411 58 I HN -0.010 nan 8.210 nan 0.000 0.515 59 K N 3.982 124.386 120.400 0.008 0.000 2.535 59 K HA 0.566 4.886 4.320 0.000 0.000 0.250 59 K C -1.306 175.274 176.600 -0.034 0.000 0.948 59 K CA -0.538 55.748 56.287 -0.000 0.000 0.796 59 K CB 1.413 33.909 32.500 -0.006 0.000 1.216 59 K HN 0.675 nan 8.250 nan 0.000 0.432 60 R N 1.723 122.205 120.500 -0.029 0.000 2.950 60 R HA 0.937 5.277 4.340 0.000 0.000 0.253 60 R C -1.164 175.037 176.300 -0.165 0.000 1.168 60 R CA -1.115 54.880 56.100 -0.175 0.000 1.014 60 R CB 1.703 31.898 30.300 -0.175 0.000 1.228 60 R HN 0.733 nan 8.270 nan 0.000 0.487 61 A N 0.310 122.821 122.820 -0.515 0.000 2.580 61 A HA 0.536 4.856 4.320 0.000 0.000 0.301 61 A C -2.003 175.380 177.584 -0.334 0.000 1.054 61 A CA -0.804 51.152 52.037 -0.135 0.000 0.751 61 A CB 1.072 20.043 19.000 -0.049 0.000 1.275 61 A HN 0.486 nan 8.150 nan 0.000 0.403 62 W N 0.685 121.997 121.300 0.020 0.000 2.781 62 W HA 0.457 5.117 4.660 0.000 0.000 0.345 62 W C -0.832 175.708 176.519 0.035 0.000 1.085 62 W CA -0.541 56.822 57.345 0.030 0.000 1.198 62 W CB 2.053 31.532 29.460 0.032 0.000 1.423 62 W HN 0.896 nan 8.180 nan 0.000 0.532 63 D N 0.599 121.143 120.400 0.239 0.000 2.277 63 D HA 0.180 4.821 4.640 0.000 0.000 0.249 63 D C 1.263 177.676 176.300 0.188 0.000 1.134 63 D CA -0.163 53.936 54.000 0.166 0.000 0.863 63 D CB 1.835 42.698 40.800 0.105 0.000 1.143 63 D HN 0.166 nan 8.370 nan 0.000 0.458 64 V N 3.162 123.181 119.914 0.174 0.000 2.317 64 V HA -0.297 3.824 4.120 0.000 0.000 0.251 64 V C 2.060 178.230 176.094 0.125 0.000 1.065 64 V CA 2.006 64.410 62.300 0.174 0.000 1.049 64 V CB -1.448 30.465 31.823 0.150 0.000 0.651 64 V HN 0.601 nan 8.190 nan 0.000 0.450 65 A N 1.033 123.911 122.820 0.098 0.000 1.859 65 A HA -0.324 3.996 4.320 0.000 0.000 0.218 65 A C 2.519 180.148 177.584 0.076 0.000 1.209 65 A CA 2.990 55.070 52.037 0.072 0.000 0.639 65 A CB -0.886 18.150 19.000 0.060 0.000 0.835 65 A HN 0.639 nan 8.150 nan 0.000 0.450 66 R N -0.346 120.210 120.500 0.095 0.000 2.091 66 R HA -0.062 4.278 4.340 0.000 0.000 0.238 66 R C 1.701 178.064 176.300 0.106 0.000 1.136 66 R CA 1.660 57.821 56.100 0.100 0.000 0.959 66 R CB -0.419 29.955 30.300 0.122 0.000 0.856 66 R HN 0.538 nan 8.270 nan 0.000 0.437 67 L N 0.543 121.847 121.223 0.136 0.000 2.610 67 L HA -0.026 4.314 4.340 0.000 0.000 0.232 67 L C 1.933 178.839 176.870 0.059 0.000 1.149 67 L CA 0.356 55.268 54.840 0.120 0.000 0.872 67 L CB -0.099 42.081 42.059 0.200 0.000 0.992 67 L HN 0.301 nan 8.230 nan 0.000 0.447 68 Q N -1.057 118.773 119.800 0.051 0.000 2.394 68 Q HA 0.023 4.363 4.340 0.000 0.000 0.218 68 Q C 2.169 178.171 176.000 0.004 0.000 0.907 68 Q CA 0.796 56.606 55.803 0.012 0.000 0.919 68 Q CB 0.433 29.185 28.738 0.024 0.000 1.051 68 Q HN 0.168 nan 8.270 nan 0.000 0.538 69 S N -0.406 115.309 115.700 0.025 0.000 2.303 69 S HA 0.151 4.622 4.470 0.000 0.000 0.207 69 S C 0.189 174.802 174.600 0.022 0.000 1.025 69 S CA -0.096 58.117 58.200 0.022 0.000 0.953 69 S CB -0.232 62.988 63.200 0.034 0.000 0.932 69 S HN 0.370 nan 8.310 nan 0.000 0.472 70 L N 3.418 124.666 121.223 0.041 0.000 2.870 70 L HA -0.136 4.204 4.340 0.000 0.000 0.330 70 L C 0.111 177.005 176.870 0.040 0.000 1.240 70 L CA 0.700 55.574 54.840 0.056 0.000 0.847 70 L CB -0.620 41.491 42.059 0.086 0.000 1.111 70 L HN 0.545 nan 8.230 nan 0.000 0.542 71 D N 0.206 120.643 120.400 0.062 0.000 2.745 71 D HA -0.041 4.599 4.640 0.000 0.000 0.229 71 D C 0.974 177.299 176.300 0.041 0.000 1.088 71 D CA -0.250 53.778 54.000 0.047 0.000 1.054 71 D CB -0.660 40.179 40.800 0.066 0.000 1.132 71 D HN 0.576 nan 8.370 nan 0.000 0.464 72 T N -1.732 112.787 114.554 -0.058 0.000 4.496 72 T HA -0.028 4.323 4.350 0.000 0.000 0.248 72 T C 1.257 175.745 174.700 -0.353 0.000 0.797 72 T CA 0.155 62.095 62.100 -0.267 0.000 1.100 72 T CB -0.712 67.993 68.868 -0.272 0.000 1.356 72 T HN 0.292 nan 8.240 nan 0.000 0.727 73 S N 1.496 117.069 115.700 -0.213 0.000 2.412 73 S HA -0.017 4.453 4.470 0.000 0.000 0.223 73 S C 1.648 176.147 174.600 -0.168 0.000 1.048 73 S CA 0.056 58.169 58.200 -0.144 0.000 0.954 73 S CB -0.971 62.221 63.200 -0.014 0.000 0.840 73 S HN 0.699 nan 8.310 nan 0.000 0.503 74 F N 2.546 122.488 119.950 -0.014 0.000 2.440 74 F HA 0.190 4.717 4.527 0.000 0.000 0.297 74 F C 0.557 176.362 175.800 0.008 0.000 1.077 74 F CA -0.046 57.954 58.000 0.000 0.000 1.462 74 F CB -1.021 37.984 39.000 0.007 0.000 1.101 74 F HN 0.115 nan 8.300 nan 0.000 0.584 81 T N -0.048 114.507 114.554 0.003 0.000 3.201 81 T HA 0.694 5.044 4.350 0.000 0.000 0.338 81 T C -0.422 174.269 174.700 -0.015 0.000 1.095 81 T CA 0.123 62.221 62.100 -0.003 0.000 1.426 81 T CB 1.251 70.112 68.868 -0.012 0.000 0.956 81 T HN 1.070 nan 8.240 nan 0.000 0.551 82 T N -1.120 113.426 114.554 -0.013 0.000 2.787 82 T HA 0.703 5.054 4.350 0.000 0.000 0.297 82 T C -3.094 171.587 174.700 -0.031 0.000 1.221 82 T CA -1.751 60.331 62.100 -0.030 0.000 1.006 82 T CB 1.513 70.371 68.868 -0.016 0.000 1.328 82 T HN 0.107 nan 8.240 nan 0.000 0.509 83 P HA 0.172 nan 4.420 nan 0.000 0.244 83 P C -0.154 177.133 177.300 -0.021 0.000 1.723 83 P CA -0.051 63.016 63.100 -0.054 0.000 1.110 83 P CB -1.124 30.528 31.700 -0.080 0.000 1.972 84 T N 1.395 115.950 114.554 0.003 0.000 2.928 84 T HA 0.013 4.363 4.350 0.000 0.000 0.305 84 T C 1.696 176.394 174.700 -0.002 0.000 1.035 84 T CA 0.342 62.447 62.100 0.007 0.000 1.145 84 T CB 0.353 69.237 68.868 0.026 0.000 0.963 84 T HN 0.352 nan 8.240 nan 0.000 0.545 85 S N 1.744 117.437 115.700 -0.012 0.000 2.507 85 S HA -0.109 4.362 4.470 0.000 0.000 0.235 85 S C 1.601 176.179 174.600 -0.036 0.000 0.988 85 S CA 0.691 58.878 58.200 -0.021 0.000 0.944 85 S CB -0.204 62.985 63.200 -0.019 0.000 0.762 85 S HN 0.823 nan 8.310 nan 0.000 0.526 86 E N 1.439 121.618 120.200 -0.036 0.000 2.014 86 E HA -0.152 4.199 4.350 0.000 0.000 0.190 86 E C 2.187 178.709 176.600 -0.129 0.000 0.980 86 E CA 0.723 57.080 56.400 -0.072 0.000 0.807 86 E CB -0.359 29.314 29.700 -0.046 0.000 0.770 86 E HN 0.623 nan 8.360 nan 0.000 0.451 87 Q N 0.171 119.945 119.800 -0.042 0.000 2.197 87 Q HA -0.204 4.136 4.340 0.000 0.000 0.211 87 Q C 2.239 178.216 176.000 -0.039 0.000 0.993 87 Q CA 1.985 57.811 55.803 0.038 0.000 0.883 87 Q CB -0.039 28.857 28.738 0.264 0.000 0.916 87 Q HN 0.222 nan 8.270 nan 0.000 0.418 88 V N 0.503 120.405 119.914 -0.021 0.000 2.239 88 V HA -0.256 3.864 4.120 0.000 0.000 0.242 88 V C 2.185 178.237 176.094 -0.070 0.000 1.038 88 V CA 2.050 64.342 62.300 -0.014 0.000 1.002 88 V CB -0.739 31.075 31.823 -0.016 0.000 0.641 88 V HN 0.439 nan 8.190 nan 0.000 0.449 89 E N 0.391 120.538 120.200 -0.089 0.000 2.065 89 E HA -0.320 4.030 4.350 0.000 0.000 0.201 89 E C 2.228 178.737 176.600 -0.152 0.000 1.016 89 E CA 1.773 58.117 56.400 -0.093 0.000 0.818 89 E CB -0.092 29.557 29.700 -0.085 0.000 0.749 89 E HN 0.389 nan 8.360 nan 0.000 0.453 90 K N 0.366 120.589 120.400 -0.295 0.000 2.103 90 K HA -0.179 4.141 4.320 0.000 0.000 0.207 90 K C 2.193 178.547 176.600 -0.409 0.000 1.048 90 K CA 0.791 56.792 56.287 -0.476 0.000 0.930 90 K CB -0.626 31.299 32.500 -0.958 0.000 0.716 90 K HN 0.264 nan 8.250 nan 0.000 0.444 91 L N 1.854 122.892 121.223 -0.308 0.000 2.291 91 L HA -0.071 4.270 4.340 0.000 0.000 0.214 91 L C 1.762 178.662 176.870 0.050 0.000 1.120 91 L CA 1.594 56.455 54.840 0.033 0.000 0.799 91 L CB -0.240 41.941 42.059 0.205 0.000 0.925 91 L HN 0.030 nan 8.230 nan 0.000 0.446 92 K N -0.463 119.939 120.400 0.003 0.000 2.057 92 K HA -0.136 4.184 4.320 0.000 0.000 0.206 92 K C 1.874 178.509 176.600 0.058 0.000 1.050 92 K CA 1.579 57.890 56.287 0.040 0.000 0.935 92 K CB -0.077 32.431 32.500 0.014 0.000 0.715 92 K HN 0.447 nan 8.250 nan 0.000 0.439 93 E N 0.696 120.907 120.200 0.019 0.000 2.017 93 E HA -0.168 4.182 4.350 0.000 0.000 0.193 93 E C 2.043 178.701 176.600 0.095 0.000 0.997 93 E CA 1.279 57.702 56.400 0.038 0.000 0.804 93 E CB -0.161 29.537 29.700 -0.003 0.000 0.757 93 E HN -0.024 nan 8.360 nan 0.000 0.448 94 V N 1.182 121.158 119.914 0.103 0.000 2.439 94 V HA -0.303 3.817 4.120 0.000 0.000 0.253 94 V C 2.073 178.300 176.094 0.222 0.000 1.074 94 V CA 1.949 64.342 62.300 0.156 0.000 1.076 94 V CB -0.568 31.362 31.823 0.178 0.000 0.664 94 V HN 0.359 nan 8.190 nan 0.000 0.461 95 A N -0.835 122.125 122.820 0.234 0.000 2.238 95 A HA 0.443 4.763 4.320 0.000 0.000 0.210 95 A C 1.690 179.540 177.584 0.444 0.000 1.179 95 A CA 0.726 53.026 52.037 0.439 0.000 0.827 95 A CB -0.348 18.832 19.000 0.300 0.000 0.856 95 A HN 1.228 nan 8.150 nan 0.000 0.488 96 G N 0.002 108.946 108.800 0.240 0.000 2.325 96 G HA2 -0.189 3.772 3.960 0.000 0.000 0.274 96 G HA3 -0.189 3.772 3.960 0.000 0.000 0.274 96 G C -0.296 174.674 174.900 0.116 0.000 0.921 96 G CA 0.534 45.719 45.100 0.142 0.000 1.340 96 G HN 0.490 nan 8.290 nan 0.000 0.447 97 L N 2.973 124.259 121.223 0.106 0.000 2.329 97 L HA 0.529 4.869 4.340 0.000 0.000 0.279 97 L C -1.160 175.739 176.870 0.048 0.000 1.014 97 L CA -2.175 52.716 54.840 0.084 0.000 0.814 97 L CB 1.955 44.077 42.059 0.105 0.000 1.257 97 L HN 0.264 nan 8.230 nan 0.000 0.424 98 P HA 0.023 nan 4.420 nan 0.000 0.267 98 P C -0.350 176.961 177.300 0.019 0.000 1.200 98 P CA -0.259 62.853 63.100 0.019 0.000 0.772 98 P CB 0.952 32.660 31.700 0.012 0.000 0.855 99 D N 0.544 120.952 120.400 0.013 0.000 2.221 99 D HA -0.118 4.523 4.640 0.000 0.000 0.204 99 D C 0.045 176.350 176.300 0.010 0.000 0.982 99 D CA 1.406 55.412 54.000 0.011 0.000 0.857 99 D CB 0.039 40.843 40.800 0.007 0.000 0.934 99 D HN 0.433 nan 8.370 nan 0.000 0.475 100 D N 0.379 120.785 120.400 0.009 0.000 2.892 100 D HA 0.071 4.711 4.640 0.000 0.000 0.291 100 D C 0.814 177.120 176.300 0.009 0.000 1.341 100 D CA -0.287 53.718 54.000 0.008 0.000 0.844 100 D CB -0.270 40.533 40.800 0.006 0.000 1.093 100 D HN 0.223 nan 8.370 nan 0.000 0.480 101 C N -0.377 118.931 119.300 0.013 0.000 2.950 101 C HA 0.608 5.068 4.460 0.000 0.000 0.268 101 C C 1.069 176.066 174.990 0.012 0.000 1.447 101 C CA -0.972 58.056 59.018 0.016 0.000 1.952 101 C CB -0.385 27.370 27.740 0.026 0.000 2.092 101 C HN 0.371 nan 8.230 nan 0.000 0.673 102 A N 0.092 122.920 122.820 0.013 0.000 2.253 102 A HA 0.528 4.848 4.320 0.000 0.000 0.316 102 A C 0.829 178.416 177.584 0.004 0.000 1.327 102 A CA 0.050 52.091 52.037 0.008 0.000 0.917 102 A CB 0.676 19.680 19.000 0.007 0.000 1.162 102 A HN 1.869 nan 8.150 nan 0.000 0.535 103 V N 3.184 123.099 119.914 0.001 0.000 2.277 103 V HA -0.240 3.880 4.120 0.000 0.000 0.253 103 V C 2.346 178.431 176.094 -0.015 0.000 1.067 103 V CA 3.177 65.475 62.300 -0.004 0.000 1.047 103 V CB -0.425 31.396 31.823 -0.004 0.000 0.649 103 V HN 0.989 nan 8.190 nan 0.000 0.447 104 T N -1.757 112.785 114.554 -0.020 0.000 3.160 104 T HA -0.081 4.270 4.350 0.000 0.000 0.257 104 T C 1.581 176.254 174.700 -0.046 0.000 1.147 104 T CA 1.456 63.532 62.100 -0.040 0.000 1.064 104 T CB -0.237 68.607 68.868 -0.039 0.000 0.949 104 T HN 0.841 nan 8.240 nan 0.000 0.526 105 E N 0.085 120.274 120.200 -0.018 0.000 2.175 105 E HA 0.064 4.415 4.350 0.000 0.000 0.195 105 E C 2.336 178.950 176.600 0.023 0.000 0.934 105 E CA -0.152 56.250 56.400 0.003 0.000 0.870 105 E CB -0.107 29.607 29.700 0.022 0.000 0.838 105 E HN 0.386 nan 8.360 nan 0.000 0.474 106 R N 0.390 120.903 120.500 0.022 0.000 2.117 106 R HA -0.162 4.178 4.340 0.000 0.000 0.243 106 R C 1.996 178.310 176.300 0.024 0.000 1.143 106 R CA 1.372 57.494 56.100 0.036 0.000 0.968 106 R CB -0.130 30.184 30.300 0.022 0.000 0.863 106 R HN 0.205 nan 8.270 nan 0.000 0.444 107 L N 0.239 121.451 121.223 -0.019 0.000 2.270 107 L HA 0.137 4.477 4.340 0.000 0.000 0.210 107 L C 2.310 179.140 176.870 -0.066 0.000 1.104 107 L CA 1.529 56.337 54.840 -0.054 0.000 0.804 107 L CB -0.342 41.657 42.059 -0.100 0.000 0.937 107 L HN 0.295 nan 8.230 nan 0.000 0.450 108 A N -1.127 121.638 122.820 -0.092 0.000 1.930 108 A HA -0.108 4.213 4.320 0.000 0.000 0.217 108 A C 2.218 179.888 177.584 0.144 0.000 1.175 108 A CA 1.880 53.819 52.037 -0.165 0.000 0.627 108 A CB -0.654 18.247 19.000 -0.164 0.000 0.815 108 A HN 0.197 nan 8.150 nan 0.000 0.443 109 V N -0.434 119.586 119.914 0.176 0.000 2.256 109 V HA -0.163 3.957 4.120 0.000 0.000 0.240 109 V C 2.386 178.613 176.094 0.223 0.000 1.036 109 V CA 1.560 64.028 62.300 0.280 0.000 1.008 109 V CB -1.087 30.917 31.823 0.302 0.000 0.648 109 V HN 0.420 nan 8.190 nan 0.000 0.453 110 L N 0.969 122.277 121.223 0.142 0.000 2.034 110 L HA -0.277 4.063 4.340 0.000 0.000 0.217 110 L C 2.643 179.592 176.870 0.131 0.000 1.077 110 L CA 2.565 57.468 54.840 0.104 0.000 0.769 110 L CB -1.237 40.859 42.059 0.061 0.000 0.890 110 L HN 0.349 nan 8.230 nan 0.000 0.435 111 A N -1.488 121.427 122.820 0.158 0.000 1.940 111 A HA -0.266 4.054 4.320 0.000 0.000 0.219 111 A C 2.226 179.970 177.584 0.267 0.000 1.176 111 A CA 1.885 54.046 52.037 0.208 0.000 0.631 111 A CB -0.886 18.288 19.000 0.289 0.000 0.814 111 A HN 0.450 nan 8.150 nan 0.000 0.446 112 F N 0.247 120.291 119.950 0.155 0.000 2.098 112 F HA -0.004 4.523 4.527 0.000 0.000 0.294 112 F C 1.837 177.611 175.800 -0.043 0.000 1.107 112 F CA 1.441 59.455 58.000 0.024 0.000 1.234 112 F CB -0.580 38.423 39.000 0.005 0.000 1.002 112 F HN 0.110 nan 8.300 nan 0.000 0.472 113 L N -0.730 120.120 121.223 -0.621 0.000 2.083 113 L HA -0.242 4.098 4.340 0.000 0.000 0.209 113 L C 2.460 179.124 176.870 -0.344 0.000 1.083 113 L CA 1.597 56.009 54.840 -0.714 0.000 0.752 113 L CB -0.930 40.827 42.059 -0.504 0.000 0.899 113 L HN 0.306 nan 8.230 nan 0.000 0.433 114 Y N -0.045 120.126 120.300 -0.216 0.000 2.193 114 Y HA -0.309 4.241 4.550 0.000 0.000 0.285 114 Y C 2.165 177.961 175.900 -0.172 0.000 1.166 114 Y CA 1.518 59.544 58.100 -0.123 0.000 1.181 114 Y CB 0.128 38.568 38.460 -0.033 0.000 0.976 114 Y HN 0.028 nan 8.280 nan 0.000 0.520 115 L N -1.272 119.859 121.223 -0.152 0.000 2.071 115 L HA -0.099 4.241 4.340 0.000 0.000 0.201 115 L C 2.199 178.818 176.870 -0.418 0.000 1.076 115 L CA 1.751 56.425 54.840 -0.277 0.000 0.755 115 L CB -1.798 40.188 42.059 -0.122 0.000 0.915 115 L HN 0.355 nan 8.230 nan 0.000 0.445 116 Y N 0.166 120.124 120.300 -0.571 0.000 2.132 116 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 116 Y C 2.254 177.872 175.900 -0.470 0.000 1.193 116 Y CA 1.941 59.713 58.100 -0.546 0.000 1.157 116 Y CB -0.331 37.625 38.460 -0.840 0.000 0.966 116 Y HN 0.125 nan 8.280 nan 0.000 0.511 117 L N -0.629 120.320 121.223 -0.455 0.000 2.179 117 L HA -0.114 4.226 4.340 0.000 0.000 0.208 117 L C 2.561 179.128 176.870 -0.504 0.000 1.096 117 L CA 1.361 55.916 54.840 -0.474 0.000 0.779 117 L CB -0.644 41.200 42.059 -0.358 0.000 0.922 117 L HN 0.363 nan 8.230 nan 0.000 0.443 118 S N -1.009 114.348 115.700 -0.571 0.000 2.483 118 S HA 0.003 4.473 4.470 0.000 0.000 0.221 118 S C 1.840 176.061 174.600 -0.633 0.000 1.030 118 S CA -0.049 57.824 58.200 -0.544 0.000 0.925 118 S CB -0.117 62.731 63.200 -0.588 0.000 0.795 118 S HN 0.331 nan 8.310 nan 0.000 0.511 119 I N 1.343 121.437 120.570 -0.793 0.000 2.339 119 I HA 0.068 4.239 4.170 0.000 0.000 0.245 119 I C 0.480 176.278 176.117 -0.531 0.000 1.096 119 I CA 0.636 61.410 61.300 -0.876 0.000 1.408 119 I CB 0.016 37.502 38.000 -0.858 0.000 1.092 119 I HN 0.268 nan 8.210 nan 0.000 0.423 120 C N 3.464 122.468 119.300 -0.494 0.000 3.506 120 C HA 0.147 4.608 4.460 0.000 0.000 0.578 120 C C 1.918 176.694 174.990 -0.356 0.000 1.153 120 C CA -0.272 58.501 59.018 -0.409 0.000 1.248 120 C CB -2.615 24.811 27.740 -0.524 0.000 1.532 120 C HN 0.502 nan 8.230 nan 0.000 0.646 121 R N 1.512 121.838 120.500 -0.289 0.000 2.015 121 R HA 0.105 4.445 4.340 0.000 0.000 0.212 121 R C 2.027 178.235 176.300 -0.153 0.000 1.304 121 R CA 0.145 56.113 56.100 -0.221 0.000 1.040 121 R CB -0.427 29.760 30.300 -0.187 0.000 0.915 121 R HN 0.267 nan 8.270 nan 0.000 0.465 122 K N 1.417 121.749 120.400 -0.114 0.000 2.173 122 K HA -0.224 4.096 4.320 0.000 0.000 0.207 122 K C 0.641 177.191 176.600 -0.084 0.000 1.046 122 K CA 1.407 57.646 56.287 -0.080 0.000 0.929 122 K CB -0.148 32.320 32.500 -0.054 0.000 0.720 122 K HN 0.274 nan 8.250 nan 0.000 0.453 123 Q N 1.252 120.989 119.800 -0.105 0.000 2.242 123 Q HA -0.072 4.268 4.340 0.000 0.000 0.284 123 Q C 0.307 176.249 176.000 -0.097 0.000 1.130 123 Q CA 0.012 55.757 55.803 -0.097 0.000 0.940 123 Q CB 0.616 29.282 28.738 -0.119 0.000 1.146 123 Q HN 0.192 nan 8.270 nan 0.000 0.388 124 R N 2.768 123.226 120.500 -0.069 0.000 2.264 124 R HA -0.204 4.136 4.340 0.000 0.000 0.223 124 R C 0.287 176.545 176.300 -0.070 0.000 1.090 124 R CA 1.509 57.572 56.100 -0.061 0.000 0.857 124 R CB -0.858 29.418 30.300 -0.041 0.000 0.835 124 R HN 0.689 nan 8.270 nan 0.000 0.428 125 A N 2.021 124.806 122.820 -0.057 0.000 2.363 125 A HA 0.306 4.626 4.320 0.000 0.000 0.270 125 A C 0.010 177.547 177.584 -0.078 0.000 1.121 125 A CA -0.456 51.549 52.037 -0.053 0.000 0.800 125 A CB 0.450 19.435 19.000 -0.026 0.000 1.052 125 A HN 0.182 nan 8.150 nan 0.000 0.493 126 L N 4.623 125.790 121.223 -0.094 0.000 2.410 126 L HA 0.242 4.582 4.340 0.000 0.000 0.273 126 L C -1.551 175.294 176.870 -0.042 0.000 1.144 126 L CA -0.658 54.091 54.840 -0.152 0.000 0.863 126 L CB 0.285 42.231 42.059 -0.188 0.000 1.140 126 L HN 0.601 nan 8.230 nan 0.000 0.463 127 P HA 0.205 nan 4.420 nan 0.000 0.276 127 P C -0.775 176.650 177.300 0.209 0.000 1.261 127 P CA -0.401 62.741 63.100 0.070 0.000 0.800 127 P CB 1.265 32.989 31.700 0.040 0.000 1.066 128 S N 0.538 116.344 115.700 0.178 0.000 2.532 128 S HA 0.816 5.286 4.470 0.000 0.000 0.301 128 S C -0.670 174.015 174.600 0.142 0.000 1.083 128 S CA -0.577 57.738 58.200 0.192 0.000 1.025 128 S CB 0.825 64.124 63.200 0.164 0.000 1.056 128 S HN 0.332 nan 8.310 nan 0.000 0.494 129 L N -0.479 120.799 121.223 0.090 0.000 2.724 129 L HA 0.635 4.975 4.340 0.000 0.000 0.258 129 L C -1.436 175.360 176.870 -0.122 0.000 0.967 129 L CA -0.770 54.046 54.840 -0.040 0.000 0.891 129 L CB 0.933 42.992 42.059 0.000 0.000 1.456 129 L HN 0.683 nan 8.230 nan 0.000 0.416 130 D N 1.003 121.207 120.400 -0.327 0.000 2.396 130 D HA 0.693 5.333 4.640 0.000 0.000 0.225 130 D C -1.016 175.180 176.300 -0.174 0.000 1.121 130 D CA 0.142 53.995 54.000 -0.244 0.000 0.853 130 D CB 0.621 41.207 40.800 -0.357 0.000 1.043 130 D HN 0.560 nan 8.370 nan 0.000 0.500 131 I N 3.422 123.903 120.570 -0.148 0.000 2.474 131 I HA 0.469 4.639 4.170 0.000 0.000 0.294 131 I C -0.632 175.420 176.117 -0.108 0.000 1.005 131 I CA -1.122 60.091 61.300 -0.145 0.000 1.113 131 I CB 2.091 39.951 38.000 -0.234 0.000 1.289 131 I HN 0.091 nan 8.210 nan 0.000 0.436 132 V N 6.146 126.037 119.914 -0.039 0.000 2.760 132 V HA 0.486 4.606 4.120 0.000 0.000 0.309 132 V C -0.567 175.583 176.094 0.093 0.000 1.077 132 V CA -0.694 61.622 62.300 0.026 0.000 0.910 132 V CB 2.407 34.256 31.823 0.044 0.000 1.008 132 V HN 0.401 nan 8.190 nan 0.000 0.424 133 V N 3.552 123.556 119.914 0.151 0.000 2.483 133 V HA 0.513 4.634 4.120 0.000 0.000 0.297 133 V C -1.186 175.091 176.094 0.304 0.000 1.027 133 V CA -0.512 61.927 62.300 0.231 0.000 0.855 133 V CB 1.769 33.760 31.823 0.280 0.000 0.995 133 V HN 0.951 nan 8.190 nan 0.000 0.424 134 W N 5.240 126.632 121.300 0.154 0.000 2.785 134 W HA 0.759 5.419 4.660 0.000 0.000 0.333 134 W C -0.032 176.603 176.519 0.193 0.000 1.062 134 W CA -0.299 57.135 57.345 0.148 0.000 1.233 134 W CB 2.114 31.654 29.460 0.133 0.000 1.413 134 W HN 0.650 nan 8.180 nan 0.000 0.489 135 S N 2.749 117.996 115.700 -0.756 0.000 2.634 135 S HA 0.476 4.946 4.470 0.000 0.000 0.296 135 S C 0.021 173.982 174.600 -1.066 0.000 1.104 135 S CA -0.746 57.014 58.200 -0.733 0.000 0.920 135 S CB 2.398 65.397 63.200 -0.335 0.000 1.111 135 S HN 0.684 nan 8.310 nan 0.000 0.493 136 E N 0.236 120.048 120.200 -0.646 0.000 2.127 136 E HA 0.204 4.555 4.350 0.000 0.000 0.191 136 E C -0.061 176.398 176.600 -0.236 0.000 0.964 136 E CA 0.064 56.221 56.400 -0.405 0.000 0.832 136 E CB -0.199 29.403 29.700 -0.164 0.000 0.790 136 E HN 0.514 nan 8.360 nan 0.000 0.465 137 L N 3.773 124.876 121.223 -0.201 0.000 2.640 137 L HA -0.010 4.330 4.340 0.000 0.000 0.280 137 L C -2.093 174.702 176.870 -0.125 0.000 1.229 137 L CA -1.077 53.682 54.840 -0.134 0.000 0.919 137 L CB -0.512 41.475 42.059 -0.120 0.000 1.168 137 L HN -0.130 nan 8.230 nan 0.000 0.496 138 P HA 0.086 nan 4.420 nan 0.000 0.269 138 P C -2.115 175.142 177.300 -0.071 0.000 1.215 138 P CA -0.859 62.200 63.100 -0.069 0.000 0.780 138 P CB -0.085 31.586 31.700 -0.049 0.000 0.898 139 P HA -0.051 nan 4.420 nan 0.000 0.273 139 P C 0.070 177.338 177.300 -0.053 0.000 1.252 139 P CA 0.066 63.131 63.100 -0.058 0.000 0.809 139 P CB 0.017 31.690 31.700 -0.044 0.000 1.017 140 G N -0.615 108.157 108.800 -0.048 0.000 2.889 140 G HA2 0.150 4.110 3.960 0.000 0.000 0.299 140 G HA3 0.150 4.110 3.960 0.000 0.000 0.299 140 G C 0.609 175.480 174.900 -0.048 0.000 0.318 140 G CA 0.392 45.466 45.100 -0.042 0.000 1.186 140 G HN 0.778 nan 8.290 nan 0.000 0.189 141 A N 1.872 124.660 122.820 -0.055 0.000 2.374 141 A HA 0.610 4.931 4.320 0.000 0.000 0.212 141 A C 1.565 179.108 177.584 -0.068 0.000 1.747 141 A CA 1.030 53.029 52.037 -0.063 0.000 1.235 141 A CB -0.387 18.574 19.000 -0.065 0.000 0.997 141 A HN 2.691 nan 8.150 nan 0.000 0.456 142 G N -0.197 108.563 108.800 -0.067 0.000 2.176 142 G HA2 -0.189 3.771 3.960 0.000 0.000 0.252 142 G HA3 -0.189 3.771 3.960 0.000 0.000 0.252 142 G C 0.420 175.276 174.900 -0.073 0.000 1.024 142 G CA 0.414 45.468 45.100 -0.077 0.000 0.755 142 G HN 0.732 nan 8.290 nan 0.000 0.507 143 L N -0.051 121.134 121.223 -0.064 0.000 2.653 143 L HA 0.356 4.696 4.340 0.000 0.000 0.231 143 L C 1.981 178.819 176.870 -0.054 0.000 1.153 143 L CA 1.454 56.258 54.840 -0.061 0.000 0.933 143 L CB -0.954 41.068 42.059 -0.062 0.000 1.175 143 L HN 1.353 nan 8.230 nan 0.000 0.473 144 G N -0.380 108.391 108.800 -0.048 0.000 2.182 144 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 144 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 144 G C 1.155 176.048 174.900 -0.010 0.000 1.042 144 G CA 0.568 45.650 45.100 -0.030 0.000 0.775 144 G HN 0.339 nan 8.290 nan 0.000 0.501 145 S N 0.829 116.519 115.700 -0.015 0.000 2.378 145 S HA -0.210 4.261 4.470 0.000 0.000 0.221 145 S C 2.826 177.443 174.600 0.029 0.000 1.037 145 S CA 2.799 60.989 58.200 -0.016 0.000 1.069 145 S CB -0.709 62.465 63.200 -0.043 0.000 1.006 145 S HN 1.754 nan 8.310 nan 0.000 0.423 146 S N 2.866 118.597 115.700 0.052 0.000 2.393 146 S HA -0.276 4.194 4.470 0.000 0.000 0.234 146 S C 2.009 176.689 174.600 0.133 0.000 1.064 146 S CA 1.555 59.808 58.200 0.088 0.000 1.088 146 S CB -1.050 62.252 63.200 0.171 0.000 0.939 146 S HN 0.604 nan 8.310 nan 0.000 0.448 147 A N 2.517 125.400 122.820 0.105 0.000 1.858 147 A HA 0.276 4.597 4.320 0.000 0.000 0.216 147 A C 2.625 180.241 177.584 0.054 0.000 1.190 147 A CA 2.112 54.195 52.037 0.076 0.000 0.617 147 A CB -1.630 17.395 19.000 0.041 0.000 0.827 147 A HN 1.136 nan 8.150 nan 0.000 0.443 148 A N -2.154 120.689 122.820 0.038 0.000 2.076 148 A HA -0.079 4.242 4.320 0.000 0.000 0.220 148 A C 1.996 179.618 177.584 0.064 0.000 1.160 148 A CA 1.608 53.653 52.037 0.012 0.000 0.653 148 A CB -0.626 18.361 19.000 -0.021 0.000 0.801 148 A HN 0.752 nan 8.150 nan 0.000 0.455 149 Y N 0.389 120.670 120.300 -0.032 0.000 2.159 149 Y HA -0.098 4.452 4.550 0.000 0.000 0.285 149 Y C 2.712 178.613 175.900 0.002 0.000 1.106 149 Y CA 1.633 59.725 58.100 -0.013 0.000 1.095 149 Y CB -0.136 38.321 38.460 -0.005 0.000 1.015 149 Y HN 0.278 nan 8.280 nan 0.000 0.491 150 S N -0.297 115.483 115.700 0.132 0.000 2.461 150 S HA -0.200 4.270 4.470 0.000 0.000 0.246 150 S C 1.764 176.348 174.600 -0.027 0.000 1.007 150 S CA 1.364 59.589 58.200 0.040 0.000 0.976 150 S CB -0.528 62.728 63.200 0.094 0.000 0.763 150 S HN 0.347 nan 8.310 nan 0.000 0.508 151 V N 0.024 119.909 119.914 -0.048 0.000 2.426 151 V HA -0.085 4.035 4.120 0.000 0.000 0.242 151 V C 2.374 178.388 176.094 -0.132 0.000 1.036 151 V CA 0.982 63.219 62.300 -0.104 0.000 1.044 151 V CB -0.823 30.929 31.823 -0.118 0.000 0.688 151 V HN 0.529 nan 8.190 nan 0.000 0.462 152 C N 0.115 119.352 119.300 -0.106 0.000 2.411 152 C HA -0.101 4.359 4.460 0.000 0.000 0.279 152 C C 2.625 177.548 174.990 -0.112 0.000 1.288 152 C CA 0.813 59.781 59.018 -0.083 0.000 1.764 152 C CB -1.121 26.584 27.740 -0.059 0.000 1.974 152 C HN 0.486 nan 8.230 nan 0.000 0.498 153 L N 1.061 122.177 121.223 -0.180 0.000 1.961 153 L HA -0.105 4.235 4.340 0.000 0.000 0.209 153 L C 2.957 179.758 176.870 -0.116 0.000 1.075 153 L CA 1.632 56.377 54.840 -0.159 0.000 0.749 153 L CB -1.162 40.776 42.059 -0.202 0.000 0.890 153 L HN 0.259 nan 8.230 nan 0.000 0.433 154 A N 0.003 122.754 122.820 -0.116 0.000 2.009 154 A HA -0.302 4.018 4.320 0.000 0.000 0.222 154 A C 2.350 179.823 177.584 -0.186 0.000 1.175 154 A CA 2.180 54.138 52.037 -0.132 0.000 0.651 154 A CB -0.803 18.166 19.000 -0.052 0.000 0.815 154 A HN 0.531 nan 8.150 nan 0.000 0.459 155 A N -0.297 122.398 122.820 -0.209 0.000 1.819 155 A HA 0.240 4.560 4.320 0.000 0.000 0.215 155 A C 2.519 180.065 177.584 -0.064 0.000 1.226 155 A CA 2.054 53.930 52.037 -0.268 0.000 0.608 155 A CB -1.471 17.378 19.000 -0.252 0.000 0.877 155 A HN 1.377 nan 8.150 nan 0.000 0.452 156 A N -0.828 122.004 122.820 0.021 0.000 2.159 156 A HA -0.115 4.205 4.320 0.000 0.000 0.222 156 A C 2.058 179.655 177.584 0.023 0.000 1.163 156 A CA 1.828 53.902 52.037 0.061 0.000 0.664 156 A CB -0.726 18.302 19.000 0.046 0.000 0.803 156 A HN 0.508 nan 8.150 nan 0.000 0.470 157 L N -1.777 119.425 121.223 -0.035 0.000 2.062 157 L HA -0.032 4.308 4.340 0.000 0.000 0.202 157 L C 1.989 178.807 176.870 -0.086 0.000 1.079 157 L CA 0.212 55.011 54.840 -0.069 0.000 0.755 157 L CB -0.601 41.371 42.059 -0.144 0.000 0.913 157 L HN 0.195 nan 8.230 nan 0.000 0.445 158 L N 0.026 121.177 121.223 -0.119 0.000 2.456 158 L HA -0.205 4.135 4.340 0.000 0.000 0.225 158 L C 2.348 179.212 176.870 -0.009 0.000 1.142 158 L CA 1.690 56.474 54.840 -0.093 0.000 0.796 158 L CB -1.724 40.266 42.059 -0.114 0.000 0.920 158 L HN 0.305 nan 8.230 nan 0.000 0.446 159 T N -1.748 112.827 114.554 0.034 0.000 2.901 159 T HA 0.004 4.355 4.350 0.000 0.000 0.252 159 T C 1.751 176.478 174.700 0.044 0.000 1.035 159 T CA 0.756 62.908 62.100 0.087 0.000 1.142 159 T CB 0.098 69.055 68.868 0.147 0.000 0.869 159 T HN 0.088 nan 8.240 nan 0.000 0.442 160 V N 0.535 120.464 119.914 0.026 0.000 3.510 160 V HA 0.010 4.130 4.120 0.000 0.000 0.270 160 V C 1.731 177.819 176.094 -0.010 0.000 1.201 160 V CA 0.733 63.043 62.300 0.017 0.000 1.166 160 V CB -0.764 31.076 31.823 0.028 0.000 0.825 160 V HN 0.565 nan 8.190 nan 0.000 0.484 161 C N -0.814 118.468 119.300 -0.029 0.000 3.491 161 C HA 0.308 4.768 4.460 0.000 0.000 0.298 161 C C 1.130 176.099 174.990 -0.034 0.000 1.424 161 C CA -0.539 58.445 59.018 -0.057 0.000 1.772 161 C CB -0.601 27.072 27.740 -0.112 0.000 2.447 161 C HN 0.709 nan 8.230 nan 0.000 0.670 162 E N 1.234 121.430 120.200 -0.006 0.000 2.297 162 E HA -0.203 4.147 4.350 0.000 0.000 0.228 162 E C 0.494 177.098 176.600 0.007 0.000 1.213 162 E CA 0.476 56.884 56.400 0.012 0.000 0.712 162 E CB -0.585 29.121 29.700 0.010 0.000 1.202 162 E HN 0.593 nan 8.360 nan 0.000 0.376 163 E N -0.676 119.523 120.200 -0.001 0.000 2.415 163 E HA 0.187 4.537 4.350 0.000 0.000 0.197 163 E C 0.817 177.434 176.600 0.027 0.000 1.007 163 E CA 0.563 56.963 56.400 0.001 0.000 0.890 163 E CB 0.635 30.319 29.700 -0.026 0.000 0.891 163 E HN 0.446 nan 8.360 nan 0.000 0.496 164 I N 2.365 122.963 120.570 0.046 0.000 2.608 164 I HA 0.174 4.344 4.170 0.000 0.000 0.295 164 I C -1.670 174.533 176.117 0.143 0.000 1.049 164 I CA -2.320 59.037 61.300 0.095 0.000 1.063 164 I CB 2.483 40.531 38.000 0.079 0.000 1.248 164 I HN -0.192 nan 8.210 nan 0.000 0.424 165 P HA -0.119 nan 4.420 nan 0.000 0.209 165 P C -0.350 177.028 177.300 0.130 0.000 1.053 165 P CA 0.932 64.104 63.100 0.120 0.000 0.855 165 P CB 0.318 32.081 31.700 0.105 0.000 0.566 166 N N -2.965 115.787 118.700 0.087 0.000 4.454 166 N HA 0.069 4.809 4.740 0.000 0.000 0.201 166 N C -2.773 172.646 175.510 -0.152 0.000 1.131 166 N CA -0.638 52.398 53.050 -0.025 0.000 0.964 166 N CB 0.503 38.987 38.487 -0.006 0.000 1.579 166 N HN -0.153 nan 8.380 nan 0.000 0.573 167 P HA 0.321 nan 4.420 nan 0.000 0.212 167 P C 0.965 178.147 177.300 -0.197 0.000 1.146 167 P CA 0.459 63.365 63.100 -0.323 0.000 0.891 167 P CB 0.533 31.882 31.700 -0.586 0.000 0.773 168 L N 0.272 121.382 121.223 -0.190 0.000 2.949 168 L HA -0.011 4.329 4.340 0.000 0.000 0.263 168 L C 1.357 178.185 176.870 -0.068 0.000 1.190 168 L CA 0.493 55.267 54.840 -0.110 0.000 1.022 168 L CB -0.635 41.369 42.059 -0.091 0.000 1.313 168 L HN -0.036 nan 8.230 nan 0.000 0.413 169 K N -0.025 120.335 120.400 -0.067 0.000 2.426 169 K HA 0.001 4.322 4.320 0.000 0.000 0.193 169 K C 0.615 177.198 176.600 -0.029 0.000 1.028 169 K CA 0.516 56.779 56.287 -0.039 0.000 1.047 169 K CB 0.337 32.817 32.500 -0.033 0.000 0.821 169 K HN 0.409 nan 8.250 nan 0.000 0.513 170 D N -0.668 119.712 120.400 -0.034 0.000 2.423 170 D HA 0.070 4.710 4.640 0.000 0.000 0.212 170 D C 1.071 177.360 176.300 -0.019 0.000 1.060 170 D CA 0.657 54.643 54.000 -0.023 0.000 0.872 170 D CB 0.676 41.462 40.800 -0.024 0.000 1.012 170 D HN 0.228 nan 8.370 nan 0.000 0.503 171 G N 1.564 110.351 108.800 -0.022 0.000 2.135 171 G HA2 -0.180 3.780 3.960 0.000 0.000 0.183 171 G HA3 -0.180 3.780 3.960 0.000 0.000 0.183 171 G C -0.113 174.780 174.900 -0.012 0.000 1.004 171 G CA -0.158 44.933 45.100 -0.015 0.000 0.677 171 G HN 0.176 nan 8.290 nan 0.000 0.512 172 D N -0.823 119.567 120.400 -0.018 0.000 2.325 172 D HA 0.320 4.961 4.640 0.000 0.000 0.262 172 D C 1.449 177.749 176.300 0.001 0.000 1.263 172 D CA 0.315 54.309 54.000 -0.010 0.000 1.020 172 D CB 0.519 41.308 40.800 -0.018 0.000 1.117 172 D HN 0.123 nan 8.370 nan 0.000 0.545 173 C N -0.672 118.637 119.300 0.015 0.000 2.611 173 C HA 0.204 4.664 4.460 0.000 0.000 0.282 173 C C 0.558 175.595 174.990 0.078 0.000 1.321 173 C CA -0.134 58.908 59.018 0.041 0.000 1.747 173 C CB 0.235 28.001 27.740 0.042 0.000 2.124 173 C HN 0.293 nan 8.230 nan 0.000 0.531 174 V N -0.246 119.693 119.914 0.043 0.000 3.242 174 V HA 0.503 4.623 4.120 0.000 0.000 0.298 174 V C -1.196 174.860 176.094 -0.064 0.000 1.352 174 V CA -0.776 61.532 62.300 0.013 0.000 1.052 174 V CB 1.829 33.715 31.823 0.106 0.000 1.101 174 V HN 0.428 nan 8.190 nan 0.000 0.446 175 N N 0.350 118.958 118.700 -0.153 0.000 3.217 175 N HA 0.378 5.118 4.740 0.000 0.000 0.236 175 N C -1.498 173.833 175.510 -0.299 0.000 1.136 175 N CA -0.811 52.136 53.050 -0.171 0.000 0.997 175 N CB 1.924 40.313 38.487 -0.163 0.000 1.658 175 N HN 0.742 nan 8.380 nan 0.000 0.527 176 R N 1.444 121.839 120.500 -0.174 0.000 2.643 176 R HA 0.440 4.780 4.340 0.000 0.000 0.272 176 R C 0.324 176.594 176.300 -0.050 0.000 0.995 176 R CA -0.551 55.485 56.100 -0.108 0.000 1.032 176 R CB 1.182 31.552 30.300 0.117 0.000 1.126 176 R HN 0.436 nan 8.270 nan 0.000 0.505 177 W N 0.350 121.655 121.300 0.008 0.000 1.644 177 W HA 0.098 4.758 4.660 0.000 0.000 0.429 177 W C 0.640 177.183 176.519 0.040 0.000 1.980 177 W CA -0.133 57.223 57.345 0.019 0.000 2.191 177 W CB -0.104 29.364 29.460 0.013 0.000 1.542 177 W HN 0.417 nan 8.180 nan 0.000 0.799 178 T N -2.345 112.410 114.554 0.336 0.000 2.932 178 T HA 0.300 4.650 4.350 0.000 0.000 0.289 178 T C 0.802 175.620 174.700 0.198 0.000 1.039 178 T CA -0.852 61.376 62.100 0.212 0.000 1.024 178 T CB 2.682 71.641 68.868 0.151 0.000 1.090 178 T HN 0.239 nan 8.240 nan 0.000 0.496 179 K N 0.802 121.309 120.400 0.179 0.000 2.005 179 K HA -0.298 4.022 4.320 0.000 0.000 0.229 179 K C 2.356 179.060 176.600 0.175 0.000 1.050 179 K CA 2.489 58.892 56.287 0.193 0.000 0.994 179 K CB -0.473 32.100 32.500 0.122 0.000 0.736 179 K HN 0.871 nan 8.250 nan 0.000 0.448 180 E N 1.653 121.926 120.200 0.122 0.000 2.082 180 E HA -0.289 4.062 4.350 0.000 0.000 0.215 180 E C 1.633 178.285 176.600 0.087 0.000 1.048 180 E CA 2.150 58.608 56.400 0.096 0.000 0.869 180 E CB -1.086 28.660 29.700 0.077 0.000 0.773 180 E HN 0.391 nan 8.360 nan 0.000 0.466 181 D N 1.114 121.562 120.400 0.080 0.000 2.149 181 D HA -0.089 4.551 4.640 0.000 0.000 0.198 181 D C 2.388 178.662 176.300 -0.043 0.000 0.990 181 D CA 0.873 54.889 54.000 0.025 0.000 0.839 181 D CB -0.380 40.449 40.800 0.048 0.000 0.948 181 D HN 0.220 nan 8.370 nan 0.000 0.460 182 L N 1.011 122.238 121.223 0.007 0.000 1.994 182 L HA -0.169 4.172 4.340 0.000 0.000 0.208 182 L C 2.415 179.257 176.870 -0.047 0.000 1.071 182 L CA 1.077 55.878 54.840 -0.065 0.000 0.745 182 L CB -0.495 41.623 42.059 0.097 0.000 0.892 182 L HN -0.064 nan 8.230 nan 0.000 0.431 183 E N 0.166 120.447 120.200 0.135 0.000 2.164 183 E HA -0.303 4.047 4.350 0.000 0.000 0.206 183 E C 2.090 178.711 176.600 0.035 0.000 1.032 183 E CA 1.549 58.045 56.400 0.159 0.000 0.832 183 E CB -0.570 29.223 29.700 0.155 0.000 0.742 183 E HN 0.328 nan 8.360 nan 0.000 0.460 184 L N 0.692 121.926 121.223 0.019 0.000 2.027 184 L HA -0.080 4.260 4.340 0.000 0.000 0.206 184 L C 2.316 179.208 176.870 0.038 0.000 1.074 184 L CA 1.219 56.084 54.840 0.041 0.000 0.745 184 L CB -0.369 41.736 42.059 0.077 0.000 0.898 184 L HN 0.042 nan 8.230 nan 0.000 0.433 185 I N -0.275 120.243 120.570 -0.087 0.000 2.151 185 I HA -0.377 3.793 4.170 0.000 0.000 0.243 185 I C 2.375 178.418 176.117 -0.123 0.000 1.080 185 I CA 2.065 63.272 61.300 -0.156 0.000 1.339 185 I CB -0.663 37.120 38.000 -0.362 0.000 1.039 185 I HN 0.485 nan 8.210 nan 0.000 0.409 186 N N 0.917 119.483 118.700 -0.223 0.000 2.058 186 N HA -0.259 4.481 4.740 0.000 0.000 0.191 186 N C 2.155 177.652 175.510 -0.022 0.000 1.037 186 N CA 1.060 53.974 53.050 -0.226 0.000 0.848 186 N CB 0.000 38.220 38.487 -0.445 0.000 1.021 186 N HN 0.119 nan 8.380 nan 0.000 0.422 187 K N 0.352 120.743 120.400 -0.015 0.000 2.113 187 K HA -0.197 4.123 4.320 0.000 0.000 0.208 187 K C 1.640 178.198 176.600 -0.069 0.000 1.047 187 K CA 1.396 57.674 56.287 -0.015 0.000 0.928 187 K CB -0.482 31.948 32.500 -0.117 0.000 0.716 187 K HN 0.416 nan 8.250 nan 0.000 0.446 188 W N 0.372 121.681 121.300 0.016 0.000 2.443 188 W HA 0.019 4.679 4.660 0.000 0.000 0.296 188 W C 2.472 179.003 176.519 0.020 0.000 1.202 188 W CA 1.039 58.390 57.345 0.010 0.000 1.312 188 W CB -0.155 29.282 29.460 -0.038 0.000 1.120 188 W HN 0.182 nan 8.180 nan 0.000 0.536 189 A N -0.295 122.666 122.820 0.236 0.000 1.898 189 A HA -0.237 4.083 4.320 0.000 0.000 0.216 189 A C 1.720 179.393 177.584 0.147 0.000 1.181 189 A CA 1.432 53.556 52.037 0.145 0.000 0.620 189 A CB -1.289 17.739 19.000 0.047 0.000 0.819 189 A HN 0.364 nan 8.150 nan 0.000 0.442 190 F N 0.800 120.745 119.950 -0.009 0.000 2.161 190 F HA -0.187 4.340 4.527 0.000 0.000 0.300 190 F C 2.235 178.016 175.800 -0.031 0.000 1.089 190 F CA 2.139 60.122 58.000 -0.029 0.000 1.282 190 F CB -0.549 38.422 39.000 -0.049 0.000 1.010 190 F HN 0.325 nan 8.300 nan 0.000 0.485 191 Q N 0.423 120.104 119.800 -0.199 0.000 2.046 191 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 191 Q C 2.438 178.253 176.000 -0.309 0.000 0.975 191 Q CA 2.037 57.658 55.803 -0.304 0.000 0.836 191 Q CB -1.196 27.501 28.738 -0.070 0.000 0.896 191 Q HN 0.408 nan 8.270 nan 0.000 0.428 192 G N 0.095 108.849 108.800 -0.078 0.000 2.498 192 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 192 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 192 G C 1.278 176.046 174.900 -0.219 0.000 1.119 192 G CA 0.698 45.700 45.100 -0.164 0.000 0.766 192 G HN 0.257 nan 8.290 nan 0.000 0.552 193 E N 0.293 120.386 120.200 -0.178 0.000 2.042 193 E HA -0.015 4.335 4.350 0.000 0.000 0.189 193 E C 2.555 179.025 176.600 -0.216 0.000 0.974 193 E CA 0.413 56.739 56.400 -0.122 0.000 0.806 193 E CB -0.210 29.525 29.700 0.057 0.000 0.769 193 E HN 0.272 nan 8.360 nan 0.000 0.451 194 R N 0.912 121.177 120.500 -0.392 0.000 2.139 194 R HA -0.167 4.173 4.340 0.000 0.000 0.243 194 R C 2.227 178.354 176.300 -0.287 0.000 1.145 194 R CA 1.581 57.455 56.100 -0.376 0.000 0.976 194 R CB -0.455 29.499 30.300 -0.578 0.000 0.866 194 R HN 0.091 nan 8.270 nan 0.000 0.449 195 M N 0.065 119.429 119.600 -0.393 0.000 2.117 195 M HA -0.057 4.423 4.480 0.000 0.000 0.262 195 M C 0.939 177.085 176.300 -0.256 0.000 1.065 195 M CA 1.651 56.717 55.300 -0.391 0.000 1.114 195 M CB -0.035 32.135 32.600 -0.717 0.000 1.361 195 M HN 0.288 nan 8.290 nan 0.000 0.408 196 I N -3.554 116.844 120.570 -0.286 0.000 3.816 196 I HA 0.340 4.510 4.170 0.000 0.000 0.334 196 I C 0.185 176.080 176.117 -0.370 0.000 1.551 196 I CA 0.199 61.322 61.300 -0.295 0.000 1.153 196 I CB -0.468 37.332 38.000 -0.333 0.000 1.197 196 I HN 0.141 nan 8.210 nan 0.000 0.439 197 H N 0.210 119.230 119.070 -0.084 0.000 3.881 197 H HA 0.404 4.961 4.556 0.000 0.000 0.266 197 H C 1.516 176.810 175.328 -0.056 0.000 1.153 197 H CA -0.106 55.906 56.048 -0.060 0.000 1.181 197 H CB 0.987 30.720 29.762 -0.049 0.000 1.555 197 H HN 0.303 nan 8.280 nan 0.000 0.800 198 G N 2.053 110.872 108.800 0.032 0.000 5.356 198 G HA2 -0.371 3.589 3.960 0.000 0.000 0.309 198 G HA3 -0.371 3.589 3.960 0.000 0.000 0.309 198 G C 0.644 175.540 174.900 -0.007 0.000 1.451 198 G CA 0.625 45.724 45.100 -0.001 0.000 0.978 198 G HN 0.415 nan 8.290 nan 0.000 0.771 199 N N 2.524 121.237 118.700 0.022 0.000 2.599 199 N HA 0.419 5.160 4.740 0.000 0.000 0.309 199 N C -1.621 173.933 175.510 0.073 0.000 1.743 199 N CA -0.400 52.672 53.050 0.037 0.000 0.918 199 N CB 0.761 39.267 38.487 0.032 0.000 1.339 199 N HN 0.565 nan 8.380 nan 0.000 0.493 200 P HA 0.035 nan 4.420 nan 0.000 0.272 200 P C -0.014 177.405 177.300 0.198 0.000 1.243 200 P CA 0.088 63.262 63.100 0.123 0.000 0.803 200 P CB 0.660 32.473 31.700 0.187 0.000 0.974 201 S N -2.803 112.943 115.700 0.077 0.000 2.602 201 S HA 0.348 4.818 4.470 0.000 0.000 0.240 201 S C 1.442 175.948 174.600 -0.157 0.000 0.992 201 S CA 0.189 58.378 58.200 -0.018 0.000 0.971 201 S CB -0.700 62.401 63.200 -0.165 0.000 0.855 201 S HN 0.892 nan 8.310 nan 0.000 0.481 202 G N 1.209 109.944 108.800 -0.109 0.000 2.249 202 G HA2 -0.375 3.585 3.960 0.000 0.000 0.269 202 G HA3 -0.375 3.585 3.960 0.000 0.000 0.269 202 G C 0.910 175.694 174.900 -0.194 0.000 0.979 202 G CA 0.720 45.594 45.100 -0.377 0.000 0.644 202 G HN 0.623 nan 8.290 nan 0.000 0.546 203 V N 0.812 120.614 119.914 -0.187 0.000 2.261 203 V HA -0.180 3.940 4.120 0.000 0.000 0.246 203 V C 2.649 178.691 176.094 -0.087 0.000 1.047 203 V CA 2.701 64.903 62.300 -0.163 0.000 1.015 203 V CB -0.537 31.085 31.823 -0.335 0.000 0.642 203 V HN 0.420 nan 8.190 nan 0.000 0.446 204 D N 0.924 121.273 120.400 -0.085 0.000 2.127 204 D HA -0.206 4.434 4.640 0.000 0.000 0.190 204 D C 1.902 178.186 176.300 -0.028 0.000 1.000 204 D CA 2.152 56.124 54.000 -0.048 0.000 0.839 204 D CB -0.569 40.214 40.800 -0.029 0.000 0.955 204 D HN 0.769 nan 8.370 nan 0.000 0.446 205 N N 0.523 119.215 118.700 -0.014 0.000 2.331 205 N HA -0.000 4.740 4.740 0.000 0.000 0.180 205 N C 1.543 176.979 175.510 -0.123 0.000 1.019 205 N CA 1.210 54.236 53.050 -0.040 0.000 0.881 205 N CB -0.421 38.078 38.487 0.019 0.000 0.972 205 N HN 0.125 nan 8.380 nan 0.000 0.435 206 A N 0.394 123.161 122.820 -0.089 0.000 2.067 206 A HA 0.032 4.352 4.320 0.000 0.000 0.219 206 A C 2.083 179.714 177.584 0.078 0.000 1.158 206 A CA 1.039 53.044 52.037 -0.053 0.000 0.661 206 A CB -0.541 18.591 19.000 0.220 0.000 0.801 206 A HN 0.205 nan 8.150 nan 0.000 0.452 207 V N -0.900 119.037 119.914 0.038 0.000 2.500 207 V HA -0.102 4.018 4.120 0.000 0.000 0.243 207 V C 2.555 178.658 176.094 0.014 0.000 1.039 207 V CA 1.903 64.244 62.300 0.068 0.000 1.053 207 V CB -0.562 31.280 31.823 0.033 0.000 0.695 207 V HN 0.494 nan 8.190 nan 0.000 0.463 208 S N 0.112 115.785 115.700 -0.044 0.000 2.423 208 S HA -0.154 4.316 4.470 0.000 0.000 0.231 208 S C 1.998 176.529 174.600 -0.115 0.000 1.014 208 S CA 1.735 59.897 58.200 -0.063 0.000 0.965 208 S CB -0.264 62.897 63.200 -0.066 0.000 0.785 208 S HN 0.682 nan 8.310 nan 0.000 0.495 209 T N 0.925 115.337 114.554 -0.237 0.000 2.668 209 T HA -0.037 4.313 4.350 0.000 0.000 0.258 209 T C 1.395 175.899 174.700 -0.326 0.000 1.051 209 T CA 0.790 62.628 62.100 -0.437 0.000 1.155 209 T CB -0.201 68.118 68.868 -0.915 0.000 0.864 209 T HN 0.492 nan 8.240 nan 0.000 0.413 210 W N 1.286 122.591 121.300 0.008 0.000 2.539 210 W HA 0.387 5.047 4.660 0.000 0.000 0.281 210 W C 1.694 178.229 176.519 0.026 0.000 1.220 210 W CA 0.710 58.068 57.345 0.021 0.000 1.332 210 W CB -1.172 28.295 29.460 0.011 0.000 1.095 210 W HN 0.590 nan 8.180 nan 0.000 0.571 211 G N 0.159 109.095 108.800 0.227 0.000 2.584 211 G HA2 0.117 4.077 3.960 0.000 0.000 0.229 211 G HA3 0.117 4.077 3.960 0.000 0.000 0.229 211 G C 0.561 175.545 174.900 0.140 0.000 1.320 211 G CA 0.533 45.717 45.100 0.140 0.000 0.891 211 G HN 0.995 nan 8.290 nan 0.000 0.573 212 G N -0.728 108.130 108.800 0.096 0.000 2.561 212 G HA2 0.342 4.302 3.960 0.000 0.000 0.289 212 G HA3 0.342 4.302 3.960 0.000 0.000 0.289 212 G C 0.740 175.675 174.900 0.059 0.000 1.169 212 G CA 2.371 47.514 45.100 0.073 0.000 0.980 212 G HN 2.873 nan 8.290 nan 0.000 0.550 213 A N -1.312 121.538 122.820 0.050 0.000 2.435 213 A HA 0.822 5.142 4.320 0.000 0.000 0.304 213 A C -1.189 176.421 177.584 0.043 0.000 1.064 213 A CA -0.366 51.696 52.037 0.040 0.000 0.727 213 A CB 1.970 20.985 19.000 0.025 0.000 1.284 213 A HN 1.420 nan 8.150 nan 0.000 0.415 214 L N 1.695 122.948 121.223 0.050 0.000 2.381 214 L HA 0.554 4.894 4.340 0.000 0.000 0.274 214 L C 0.215 177.127 176.870 0.070 0.000 0.988 214 L CA -0.274 54.602 54.840 0.060 0.000 0.824 214 L CB 1.848 43.959 42.059 0.088 0.000 1.263 214 L HN 0.784 nan 8.230 nan 0.000 0.410 215 R N 2.931 123.469 120.500 0.065 0.000 2.207 215 R HA 0.267 4.607 4.340 0.000 0.000 0.334 215 R C -1.812 174.562 176.300 0.122 0.000 1.013 215 R CA -0.409 55.733 56.100 0.070 0.000 0.858 215 R CB 0.657 30.976 30.300 0.033 0.000 1.094 215 R HN 0.605 nan 8.270 nan 0.000 0.457 216 Y N 5.432 125.732 120.300 -0.000 0.000 2.328 216 Y HA 0.271 4.821 4.550 0.000 0.000 0.337 216 Y C -0.404 175.504 175.900 0.013 0.000 0.966 216 Y CA -0.506 57.600 58.100 0.010 0.000 1.136 216 Y CB 0.541 38.998 38.460 -0.004 0.000 1.170 216 Y HN 0.682 nan 8.280 nan 0.000 0.470 217 H N 2.901 121.565 119.070 -0.677 0.000 3.615 217 H HA 0.382 4.938 4.556 0.000 0.000 0.194 217 H C -0.642 174.199 175.328 -0.811 0.000 1.592 217 H CA -0.257 55.460 56.048 -0.550 0.000 1.593 217 H CB 0.815 30.408 29.762 -0.282 0.000 0.736 217 H HN 0.675 nan 8.280 nan 0.000 0.787 218 Q N 0.338 120.139 119.800 0.001 0.000 2.472 218 Q HA 0.268 4.608 4.340 0.000 0.000 0.227 218 Q C 0.451 176.360 176.000 -0.152 0.000 1.156 218 Q CA 0.307 56.050 55.803 -0.101 0.000 0.924 218 Q CB 0.477 29.216 28.738 0.001 0.000 1.354 218 Q HN 0.948 nan 8.270 nan 0.000 0.525 219 G N 2.570 111.279 108.800 -0.151 0.000 2.220 219 G HA2 -0.330 3.630 3.960 0.000 0.000 0.269 219 G HA3 -0.330 3.630 3.960 0.000 0.000 0.269 219 G C -0.021 174.909 174.900 0.050 0.000 0.977 219 G CA 0.134 45.271 45.100 0.061 0.000 0.634 219 G HN 0.447 nan 8.290 nan 0.000 0.539 220 K N 0.010 120.355 120.400 -0.092 0.000 2.182 220 K HA 0.757 5.077 4.320 0.000 0.000 0.262 220 K C -0.044 176.579 176.600 0.038 0.000 0.957 220 K CA -0.656 55.611 56.287 -0.034 0.000 0.842 220 K CB 1.907 34.357 32.500 -0.083 0.000 1.099 220 K HN 0.254 nan 8.250 nan 0.000 0.438 221 I N 0.858 121.488 120.570 0.101 0.000 2.846 221 I HA 0.406 4.576 4.170 0.000 0.000 0.307 221 I C -0.462 175.677 176.117 0.038 0.000 1.053 221 I CA -0.673 60.720 61.300 0.155 0.000 1.050 221 I CB 2.261 40.363 38.000 0.171 0.000 1.239 221 I HN 0.785 nan 8.210 nan 0.000 0.439 222 S N 1.281 116.995 115.700 0.024 0.000 2.608 222 S HA 0.387 4.857 4.470 0.000 0.000 0.285 222 S C -1.148 173.419 174.600 -0.054 0.000 1.108 222 S CA -0.967 57.197 58.200 -0.059 0.000 0.858 222 S CB 1.220 64.387 63.200 -0.055 0.000 1.077 222 S HN 0.441 nan 8.310 nan 0.000 0.450 223 S N 1.005 116.631 115.700 -0.123 0.000 2.646 223 S HA 0.657 5.127 4.470 0.000 0.000 0.276 223 S C -0.456 174.107 174.600 -0.062 0.000 1.222 223 S CA -0.649 57.498 58.200 -0.088 0.000 1.014 223 S CB 0.312 63.421 63.200 -0.153 0.000 0.991 223 S HN 0.577 nan 8.310 nan 0.000 0.533 224 L N 3.054 124.260 121.223 -0.030 0.000 2.276 224 L HA 0.336 4.676 4.340 0.000 0.000 0.286 224 L C 1.371 178.224 176.870 -0.027 0.000 1.061 224 L CA 0.217 55.043 54.840 -0.022 0.000 0.807 224 L CB 0.622 42.677 42.059 -0.006 0.000 1.177 224 L HN 0.672 nan 8.230 nan 0.000 0.429 225 K N 1.638 122.019 120.400 -0.032 0.000 2.032 225 K HA -0.110 4.210 4.320 0.000 0.000 0.209 225 K C 0.643 177.236 176.600 -0.013 0.000 1.048 225 K CA 1.144 57.413 56.287 -0.030 0.000 0.927 225 K CB -0.074 32.408 32.500 -0.029 0.000 0.712 225 K HN 0.228 nan 8.250 nan 0.000 0.441 226 R N 1.095 121.590 120.500 -0.009 0.000 2.460 226 R HA 0.238 4.578 4.340 0.000 0.000 0.303 226 R C -1.423 174.877 176.300 0.000 0.000 0.968 226 R CA -0.324 55.775 56.100 -0.001 0.000 0.889 226 R CB 1.571 31.870 30.300 -0.002 0.000 1.123 226 R HN 0.211 nan 8.270 nan 0.000 0.455 227 S N 4.643 120.347 115.700 0.007 0.000 2.658 227 S HA 0.455 4.925 4.470 0.000 0.000 0.312 227 S C -2.908 171.702 174.600 0.016 0.000 1.006 227 S CA -1.079 57.125 58.200 0.006 0.000 0.855 227 S CB 1.185 64.391 63.200 0.009 0.000 1.053 227 S HN 0.527 nan 8.310 nan 0.000 0.455 228 P HA 0.791 nan 4.420 nan 0.000 0.301 228 P C -0.831 176.493 177.300 0.039 0.000 1.309 228 P CA -0.716 62.404 63.100 0.033 0.000 0.782 228 P CB 1.030 32.755 31.700 0.041 0.000 1.282 229 A N 0.336 123.190 122.820 0.058 0.000 2.317 229 A HA 0.669 4.989 4.320 0.000 0.000 0.327 229 A C -0.419 177.215 177.584 0.083 0.000 1.178 229 A CA -0.744 51.329 52.037 0.060 0.000 0.817 229 A CB 0.155 19.192 19.000 0.061 0.000 1.189 229 A HN 0.444 nan 8.150 nan 0.000 0.489 230 L N 2.224 123.495 121.223 0.080 0.000 2.365 230 L HA 0.403 4.743 4.340 0.000 0.000 0.273 230 L C -0.325 176.603 176.870 0.097 0.000 1.000 230 L CA -1.096 53.818 54.840 0.123 0.000 0.819 230 L CB 1.773 43.901 42.059 0.114 0.000 1.284 230 L HN 0.602 nan 8.230 nan 0.000 0.418 231 Q N 3.520 123.383 119.800 0.104 0.000 2.352 231 Q HA 0.532 4.872 4.340 0.000 0.000 0.260 231 Q C -0.465 175.576 176.000 0.067 0.000 0.976 231 Q CA -0.030 55.815 55.803 0.069 0.000 0.881 231 Q CB 1.806 30.575 28.738 0.052 0.000 1.235 231 Q HN 0.606 nan 8.270 nan 0.000 0.419 232 I N -1.959 118.639 120.570 0.047 0.000 3.093 232 I HA 0.493 4.664 4.170 0.000 0.000 0.308 232 I C -1.719 174.414 176.117 0.028 0.000 1.303 232 I CA -1.141 60.182 61.300 0.038 0.000 0.975 232 I CB 1.320 39.338 38.000 0.029 0.000 1.286 232 I HN 0.272 nan 8.210 nan 0.000 0.459 233 L N 3.645 124.882 121.223 0.024 0.000 2.307 233 L HA 0.658 4.998 4.340 0.000 0.000 0.284 233 L C -0.924 175.954 176.870 0.013 0.000 1.023 233 L CA -0.455 54.398 54.840 0.022 0.000 0.810 233 L CB 1.546 43.622 42.059 0.027 0.000 1.231 233 L HN 0.629 nan 8.230 nan 0.000 0.423 234 L N 3.066 124.294 121.223 0.010 0.000 2.298 234 L HA 0.608 4.948 4.340 0.000 0.000 0.284 234 L C -0.430 176.437 176.870 -0.005 0.000 1.013 234 L CA 0.251 55.087 54.840 -0.007 0.000 0.824 234 L CB 1.500 43.552 42.059 -0.012 0.000 1.221 234 L HN 0.578 nan 8.230 nan 0.000 0.418 235 T N 4.277 118.818 114.554 -0.023 0.000 2.797 235 T HA 0.336 4.686 4.350 0.000 0.000 0.279 235 T C -0.318 174.305 174.700 -0.128 0.000 0.991 235 T CA -0.486 61.594 62.100 -0.033 0.000 0.979 235 T CB 0.872 69.738 68.868 -0.004 0.000 0.943 235 T HN 0.562 nan 8.240 nan 0.000 0.444 236 N N 2.286 120.899 118.700 -0.145 0.000 2.626 236 N HA 0.072 4.812 4.740 0.000 0.000 0.242 236 N C 1.358 176.619 175.510 -0.416 0.000 1.005 236 N CA -0.342 52.581 53.050 -0.212 0.000 0.905 236 N CB 0.902 39.330 38.487 -0.100 0.000 1.128 236 N HN 0.709 nan 8.380 nan 0.000 0.512 237 T N 0.613 114.708 114.554 -0.765 0.000 2.896 237 T HA -0.189 4.162 4.350 0.000 0.000 0.270 237 T C 0.695 175.134 174.700 -0.435 0.000 1.104 237 T CA 0.972 62.273 62.100 -1.331 0.000 1.115 237 T CB -0.344 67.990 68.868 -0.891 0.000 0.843 237 T HN 0.721 nan 8.240 nan 0.000 0.523 238 K N -0.206 120.065 120.400 -0.214 0.000 3.069 238 K HA -0.114 4.206 4.320 0.000 0.000 0.267 238 K C -0.775 175.801 176.600 -0.041 0.000 1.082 238 K CA 0.338 56.595 56.287 -0.050 0.000 0.782 238 K CB -2.161 30.382 32.500 0.071 0.000 1.230 238 K HN 0.433 nan 8.250 nan 0.000 0.488 239 V N 1.213 121.055 119.914 -0.120 0.000 2.459 239 V HA 0.389 4.509 4.120 0.000 0.000 0.295 239 V C -1.380 174.644 176.094 -0.117 0.000 1.029 239 V CA -1.532 60.700 62.300 -0.115 0.000 0.874 239 V CB 1.489 33.167 31.823 -0.242 0.000 0.985 239 V HN 0.064 nan 8.190 nan 0.000 0.438 240 P HA 0.540 nan 4.420 nan 0.000 0.276 240 P C -0.981 176.291 177.300 -0.047 0.000 1.244 240 P CA -0.529 62.544 63.100 -0.046 0.000 0.801 240 P CB 1.323 33.013 31.700 -0.015 0.000 1.006 241 R N 0.087 120.567 120.500 -0.033 0.000 2.766 241 R HA 0.459 4.799 4.340 0.000 0.000 0.270 241 R C -1.271 175.028 176.300 -0.002 0.000 1.035 241 R CA -1.007 55.083 56.100 -0.016 0.000 0.911 241 R CB 0.953 31.237 30.300 -0.027 0.000 1.243 241 R HN 0.417 nan 8.270 nan 0.000 0.460 242 N N 0.361 119.069 118.700 0.013 0.000 2.790 242 N HA 0.028 4.768 4.740 0.000 0.000 0.256 242 N C 0.512 176.038 175.510 0.027 0.000 1.409 242 N CA 0.038 53.097 53.050 0.015 0.000 0.799 242 N CB 1.108 39.606 38.487 0.019 0.000 1.170 242 N HN 0.774 nan 8.380 nan 0.000 0.507 243 T N 0.230 114.796 114.554 0.021 0.000 2.567 243 T HA -0.348 4.002 4.350 0.000 0.000 0.261 243 T C 1.672 176.407 174.700 0.058 0.000 1.123 243 T CA 1.201 63.324 62.100 0.038 0.000 1.166 243 T CB -0.386 68.481 68.868 -0.002 0.000 0.860 243 T HN 0.467 nan 8.240 nan 0.000 0.436 244 R N 1.565 122.084 120.500 0.032 0.000 2.170 244 R HA -0.002 4.339 4.340 0.000 0.000 0.242 244 R C 2.951 179.280 176.300 0.048 0.000 1.145 244 R CA 1.295 57.416 56.100 0.035 0.000 0.984 244 R CB -0.760 29.550 30.300 0.017 0.000 0.869 244 R HN 0.676 nan 8.270 nan 0.000 0.455 245 A N 1.122 123.969 122.820 0.045 0.000 1.840 245 A HA -0.104 4.216 4.320 0.000 0.000 0.214 245 A C 2.011 179.628 177.584 0.055 0.000 1.198 245 A CA 0.813 52.875 52.037 0.042 0.000 0.608 245 A CB -0.371 18.649 19.000 0.035 0.000 0.839 245 A HN 0.054 nan 8.150 nan 0.000 0.443 246 L N 0.118 121.383 121.223 0.071 0.000 2.021 246 L HA -0.197 4.143 4.340 0.000 0.000 0.215 246 L C 2.645 179.569 176.870 0.091 0.000 1.074 246 L CA 1.710 56.592 54.840 0.070 0.000 0.760 246 L CB -1.737 40.402 42.059 0.134 0.000 0.889 246 L HN 0.232 nan 8.230 nan 0.000 0.433 247 V N 0.120 120.152 119.914 0.196 0.000 2.453 247 V HA -0.290 3.830 4.120 0.000 0.000 0.252 247 V C 2.734 178.910 176.094 0.138 0.000 1.068 247 V CA 1.558 63.993 62.300 0.224 0.000 1.070 247 V CB -0.920 30.993 31.823 0.150 0.000 0.664 247 V HN 0.506 nan 8.190 nan 0.000 0.461 248 A N 0.184 123.056 122.820 0.086 0.000 1.874 248 A HA 0.047 4.368 4.320 0.000 0.000 0.214 248 A C 2.439 180.053 177.584 0.049 0.000 1.189 248 A CA 1.538 53.614 52.037 0.064 0.000 0.615 248 A CB -1.210 17.816 19.000 0.042 0.000 0.830 248 A HN 0.486 nan 8.150 nan 0.000 0.443 249 G N 0.007 108.824 108.800 0.029 0.000 2.553 249 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 249 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 249 G C 1.537 176.440 174.900 0.005 0.000 1.195 249 G CA 1.637 46.742 45.100 0.008 0.000 0.779 249 G HN 0.342 nan 8.290 nan 0.000 0.577 250 V N 0.945 120.855 119.914 -0.007 0.000 2.380 250 V HA -0.248 3.872 4.120 0.000 0.000 0.251 250 V C 2.789 178.909 176.094 0.044 0.000 1.063 250 V CA 2.444 64.745 62.300 0.002 0.000 1.055 250 V CB -0.564 31.277 31.823 0.030 0.000 0.657 250 V HN 0.477 nan 8.190 nan 0.000 0.455 251 R N 0.350 120.927 120.500 0.129 0.000 2.075 251 R HA -0.174 4.167 4.340 0.000 0.000 0.230 251 R C 2.331 178.656 176.300 0.043 0.000 1.140 251 R CA 2.135 58.327 56.100 0.152 0.000 0.928 251 R CB -0.372 30.018 30.300 0.151 0.000 0.834 251 R HN 0.549 nan 8.270 nan 0.000 0.429 252 N N 0.763 119.475 118.700 0.020 0.000 2.043 252 N HA -0.243 4.497 4.740 0.000 0.000 0.193 252 N C 1.860 177.334 175.510 -0.060 0.000 1.037 252 N CA 1.572 54.609 53.050 -0.022 0.000 0.851 252 N CB -0.536 37.939 38.487 -0.021 0.000 1.027 252 N HN 0.315 nan 8.380 nan 0.000 0.422 253 R N 0.734 121.213 120.500 -0.036 0.000 2.200 253 R HA -0.096 4.245 4.340 0.000 0.000 0.234 253 R C 1.983 178.266 176.300 -0.028 0.000 1.127 253 R CA 0.770 56.856 56.100 -0.022 0.000 0.989 253 R CB -0.203 30.131 30.300 0.055 0.000 0.869 253 R HN 0.138 nan 8.270 nan 0.000 0.459 254 L N 1.175 122.364 121.223 -0.058 0.000 2.156 254 L HA -0.032 4.308 4.340 0.000 0.000 0.208 254 L C 1.876 178.704 176.870 -0.070 0.000 1.095 254 L CA 1.473 56.263 54.840 -0.083 0.000 0.770 254 L CB -0.241 41.697 42.059 -0.201 0.000 0.914 254 L HN 0.397 nan 8.230 nan 0.000 0.439 255 L N -2.757 118.420 121.223 -0.078 0.000 2.558 255 L HA 0.097 4.437 4.340 0.000 0.000 0.225 255 L C 2.122 178.907 176.870 -0.142 0.000 1.128 255 L CA 0.678 55.472 54.840 -0.077 0.000 0.868 255 L CB -0.409 41.620 42.059 -0.051 0.000 1.006 255 L HN 0.206 nan 8.230 nan 0.000 0.454 256 K N 0.223 120.481 120.400 -0.237 0.000 2.128 256 K HA 0.079 4.399 4.320 0.000 0.000 0.202 256 K C -0.002 176.185 176.600 -0.689 0.000 1.050 256 K CA 0.842 56.819 56.287 -0.517 0.000 0.966 256 K CB 0.220 32.309 32.500 -0.685 0.000 0.759 256 K HN 0.363 nan 8.250 nan 0.000 0.454 257 F N 1.076 121.007 119.950 -0.032 0.000 2.688 257 F HA 0.288 4.815 4.527 0.000 0.000 0.376 257 F C -1.982 173.794 175.800 -0.040 0.000 1.428 257 F CA -2.496 55.484 58.000 -0.034 0.000 1.156 257 F CB 1.146 40.124 39.000 -0.037 0.000 1.141 257 F HN -0.021 nan 8.300 nan 0.000 0.521 258 P HA -0.289 nan 4.420 nan 0.000 0.221 258 P C 0.927 178.249 177.300 0.036 0.000 1.160 258 P CA 2.133 65.252 63.100 0.031 0.000 0.933 258 P CB 0.410 32.116 31.700 0.009 0.000 0.793 259 E N -0.687 119.542 120.200 0.048 0.000 2.204 259 E HA -0.086 4.264 4.350 0.000 0.000 0.195 259 E C 2.243 178.853 176.600 0.017 0.000 0.990 259 E CA 0.845 57.261 56.400 0.027 0.000 0.821 259 E CB -0.818 28.897 29.700 0.026 0.000 0.750 259 E HN 0.377 nan 8.360 nan 0.000 0.477 260 I N -0.357 120.236 120.570 0.038 0.000 2.235 260 I HA -0.176 3.994 4.170 0.000 0.000 0.241 260 I C 2.005 178.112 176.117 -0.016 0.000 1.085 260 I CA 0.566 61.864 61.300 -0.005 0.000 1.378 260 I CB -0.129 37.853 38.000 -0.030 0.000 1.076 260 I HN -0.015 nan 8.210 nan 0.000 0.415 261 V N 1.068 120.991 119.914 0.015 0.000 2.323 261 V HA -0.233 3.887 4.120 0.000 0.000 0.244 261 V C 2.751 178.824 176.094 -0.036 0.000 1.041 261 V CA 1.782 64.071 62.300 -0.018 0.000 1.025 261 V CB -1.058 30.756 31.823 -0.014 0.000 0.656 261 V HN 0.462 nan 8.190 nan 0.000 0.451 262 A N 0.922 123.726 122.820 -0.027 0.000 1.870 262 A HA -0.251 4.069 4.320 0.000 0.000 0.219 262 A C 0.600 178.174 177.584 -0.016 0.000 1.224 262 A CA 2.786 54.810 52.037 -0.022 0.000 0.650 262 A CB -2.257 16.738 19.000 -0.010 0.000 0.836 262 A HN 0.538 nan 8.150 nan 0.000 0.454 263 P HA -0.165 nan 4.420 nan 0.000 0.216 263 P C 1.672 178.956 177.300 -0.027 0.000 1.153 263 P CA 1.207 64.296 63.100 -0.019 0.000 0.858 263 P CB -0.123 31.561 31.700 -0.028 0.000 0.789 264 L N -0.497 120.691 121.223 -0.058 0.000 1.970 264 L HA -0.165 4.175 4.340 0.000 0.000 0.212 264 L C 2.189 179.056 176.870 -0.005 0.000 1.071 264 L CA 1.866 56.647 54.840 -0.097 0.000 0.751 264 L CB -1.514 40.467 42.059 -0.131 0.000 0.889 264 L HN -0.122 nan 8.230 nan 0.000 0.432 265 L N -1.033 120.190 121.223 0.001 0.000 2.351 265 L HA -0.219 4.121 4.340 0.000 0.000 0.220 265 L C 2.030 178.927 176.870 0.045 0.000 1.127 265 L CA 1.434 56.295 54.840 0.035 0.000 0.786 265 L CB -1.002 41.063 42.059 0.011 0.000 0.914 265 L HN 0.381 nan 8.230 nan 0.000 0.443 266 T N -2.235 112.338 114.554 0.032 0.000 3.035 266 T HA -0.078 4.272 4.350 0.000 0.000 0.259 266 T C 2.108 176.835 174.700 0.046 0.000 1.078 266 T CA 1.084 63.202 62.100 0.030 0.000 1.132 266 T CB 0.317 69.196 68.868 0.019 0.000 0.900 266 T HN 0.225 nan 8.240 nan 0.000 0.480 267 S N 1.002 116.750 115.700 0.081 0.000 2.357 267 S HA -0.001 4.469 4.470 0.000 0.000 0.221 267 S C 2.012 176.687 174.600 0.126 0.000 1.031 267 S CA 0.733 59.019 58.200 0.142 0.000 0.982 267 S CB -0.416 62.960 63.200 0.294 0.000 0.853 267 S HN 0.432 nan 8.310 nan 0.000 0.458 268 I N 1.932 122.608 120.570 0.178 0.000 2.127 268 I HA -0.207 3.964 4.170 0.000 0.000 0.241 268 I C 2.506 178.633 176.117 0.016 0.000 1.075 268 I CA 1.817 63.173 61.300 0.093 0.000 1.334 268 I CB -0.585 37.496 38.000 0.134 0.000 1.040 268 I HN 0.410 nan 8.210 nan 0.000 0.405 269 D N 1.432 121.846 120.400 0.022 0.000 2.158 269 D HA -0.235 4.405 4.640 0.000 0.000 0.197 269 D C 2.106 178.384 176.300 -0.037 0.000 0.995 269 D CA 1.786 55.776 54.000 -0.018 0.000 0.846 269 D CB 0.198 40.984 40.800 -0.022 0.000 0.941 269 D HN 0.387 nan 8.370 nan 0.000 0.456 270 A N 0.275 123.080 122.820 -0.025 0.000 2.067 270 A HA -0.036 4.284 4.320 0.000 0.000 0.219 270 A C 2.446 179.980 177.584 -0.084 0.000 1.158 270 A CA 0.448 52.462 52.037 -0.039 0.000 0.661 270 A CB -0.454 18.537 19.000 -0.016 0.000 0.801 270 A HN 0.346 nan 8.150 nan 0.000 0.452 271 I N -0.517 119.978 120.570 -0.126 0.000 2.353 271 I HA -0.171 3.999 4.170 0.000 0.000 0.248 271 I C 2.531 178.472 176.117 -0.295 0.000 1.119 271 I CA 1.163 62.313 61.300 -0.249 0.000 1.417 271 I CB -0.122 37.670 38.000 -0.347 0.000 1.078 271 I HN 0.213 nan 8.210 nan 0.000 0.421 272 S N 0.774 116.367 115.700 -0.178 0.000 2.355 272 S HA -0.058 4.412 4.470 0.000 0.000 0.222 272 S C 1.969 176.531 174.600 -0.064 0.000 1.031 272 S CA 0.876 59.023 58.200 -0.088 0.000 0.993 272 S CB -0.194 62.999 63.200 -0.012 0.000 0.859 272 S HN 0.250 nan 8.310 nan 0.000 0.453 273 L N 1.499 122.685 121.223 -0.062 0.000 2.079 273 L HA -0.103 4.237 4.340 0.000 0.000 0.210 273 L C 2.540 179.382 176.870 -0.047 0.000 1.081 273 L CA 1.765 56.579 54.840 -0.043 0.000 0.752 273 L CB -1.343 40.695 42.059 -0.035 0.000 0.896 273 L HN 0.352 nan 8.230 nan 0.000 0.433 274 E N -0.995 119.162 120.200 -0.071 0.000 2.158 274 E HA -0.158 4.192 4.350 0.000 0.000 0.191 274 E C 2.414 178.973 176.600 -0.069 0.000 0.982 274 E CA 0.980 57.338 56.400 -0.070 0.000 0.823 274 E CB -0.220 29.429 29.700 -0.086 0.000 0.766 274 E HN 0.404 nan 8.360 nan 0.000 0.468 275 C N 0.636 119.884 119.300 -0.086 0.000 2.442 275 C HA -0.110 4.350 4.460 0.000 0.000 0.279 275 C C 2.587 177.568 174.990 -0.015 0.000 1.237 275 C CA 1.556 60.550 59.018 -0.040 0.000 1.722 275 C CB -1.065 26.692 27.740 0.028 0.000 2.056 275 C HN 0.692 nan 8.230 nan 0.000 0.469 276 E N 0.237 120.433 120.200 -0.006 0.000 2.048 276 E HA -0.343 4.008 4.350 0.000 0.000 0.202 276 E C 2.474 179.065 176.600 -0.015 0.000 1.021 276 E CA 1.914 58.312 56.400 -0.004 0.000 0.825 276 E CB -0.483 29.215 29.700 -0.003 0.000 0.756 276 E HN 0.651 nan 8.360 nan 0.000 0.454 277 R N 0.025 120.513 120.500 -0.021 0.000 2.120 277 R HA -0.114 4.226 4.340 0.000 0.000 0.234 277 R C 2.211 178.496 176.300 -0.025 0.000 1.123 277 R CA 1.288 57.376 56.100 -0.021 0.000 0.975 277 R CB 0.009 30.295 30.300 -0.022 0.000 0.866 277 R HN 0.167 nan 8.270 nan 0.000 0.446 278 V N 1.304 121.199 119.914 -0.032 0.000 2.283 278 V HA -0.214 3.906 4.120 0.000 0.000 0.243 278 V C 2.450 178.518 176.094 -0.044 0.000 1.039 278 V CA 1.463 63.740 62.300 -0.039 0.000 1.016 278 V CB -0.431 31.361 31.823 -0.052 0.000 0.650 278 V HN 0.295 nan 8.190 nan 0.000 0.449 279 L N 0.790 121.985 121.223 -0.047 0.000 1.978 279 L HA -0.162 4.179 4.340 0.000 0.000 0.218 279 L C 2.129 178.982 176.870 -0.029 0.000 1.075 279 L CA 1.918 56.729 54.840 -0.048 0.000 0.767 279 L CB -1.163 40.876 42.059 -0.033 0.000 0.890 279 L HN 0.519 nan 8.230 nan 0.000 0.434 280 G N -0.755 108.034 108.800 -0.019 0.000 3.324 280 G HA2 -0.045 3.915 3.960 0.000 0.000 0.232 280 G HA3 -0.045 3.915 3.960 0.000 0.000 0.232 280 G C 0.748 175.642 174.900 -0.010 0.000 1.213 280 G CA 0.286 45.379 45.100 -0.012 0.000 1.637 280 G HN 0.544 nan 8.290 nan 0.000 0.572 281 E N -0.950 119.244 120.200 -0.011 0.000 2.614 281 E HA 0.078 4.428 4.350 0.000 0.000 0.192 281 E C 1.840 178.440 176.600 0.000 0.000 0.930 281 E CA -0.209 56.187 56.400 -0.005 0.000 1.346 281 E CB 0.058 29.752 29.700 -0.009 0.000 1.252 281 E HN 0.364 nan 8.360 nan 0.000 0.647 282 M N 0.511 120.109 119.600 -0.003 0.000 2.081 282 M HA 0.146 4.626 4.480 0.000 0.000 0.261 282 M C 1.438 177.755 176.300 0.029 0.000 1.075 282 M CA 2.005 57.311 55.300 0.010 0.000 1.133 282 M CB -0.318 32.277 32.600 -0.008 0.000 1.330 282 M HN 0.234 nan 8.290 nan 0.000 0.414 283 G N 0.096 108.912 108.800 0.027 0.000 2.632 283 G HA2 -0.199 3.761 3.960 0.000 0.000 0.224 283 G HA3 -0.199 3.761 3.960 0.000 0.000 0.224 283 G C 0.081 175.007 174.900 0.044 0.000 1.341 283 G CA -0.107 45.011 45.100 0.031 0.000 0.880 283 G HN 0.379 nan 8.290 nan 0.000 0.566 284 E N 0.063 120.287 120.200 0.039 0.000 2.385 284 E HA 0.273 4.623 4.350 0.000 0.000 0.194 284 E C 1.879 178.507 176.600 0.046 0.000 1.013 284 E CA 1.076 57.502 56.400 0.042 0.000 0.866 284 E CB 0.283 30.003 29.700 0.032 0.000 0.832 284 E HN 1.126 nan 8.360 nan 0.000 0.500 285 A N 2.256 125.103 122.820 0.045 0.000 3.154 285 A HA 0.369 4.689 4.320 0.000 0.000 0.310 285 A C -2.164 175.456 177.584 0.060 0.000 1.093 285 A CA -1.216 50.847 52.037 0.044 0.000 1.006 285 A CB -0.332 18.687 19.000 0.033 0.000 1.084 285 A HN -0.064 nan 8.150 nan 0.000 0.549 286 P HA 0.096 nan 4.420 nan 0.000 0.271 286 P C -0.031 177.344 177.300 0.126 0.000 1.179 286 P CA 0.895 64.082 63.100 0.144 0.000 0.766 286 P CB 0.436 32.290 31.700 0.256 0.000 0.789 287 A N 3.963 126.872 122.820 0.148 0.000 2.330 287 A HA 0.529 4.849 4.320 0.000 0.000 0.313 287 A C -1.778 175.906 177.584 0.166 0.000 1.124 287 A CA -1.464 50.643 52.037 0.116 0.000 0.774 287 A CB 1.239 20.284 19.000 0.075 0.000 1.198 287 A HN 0.323 nan 8.150 nan 0.000 0.465 288 P HA -0.179 nan 4.420 nan 0.000 0.217 288 P C 0.588 177.971 177.300 0.139 0.000 1.148 288 P CA 1.331 64.514 63.100 0.138 0.000 0.834 288 P CB 0.302 32.040 31.700 0.064 0.000 0.783 289 E N -1.413 118.844 120.200 0.096 0.000 2.461 289 E HA -0.065 4.286 4.350 0.000 0.000 0.196 289 E C 1.486 178.125 176.600 0.064 0.000 1.129 289 E CA 0.552 56.994 56.400 0.070 0.000 0.902 289 E CB -0.347 29.381 29.700 0.047 0.000 0.963 289 E HN 0.401 nan 8.360 nan 0.000 0.503 290 Q N -2.301 117.554 119.800 0.091 0.000 2.445 290 Q HA 0.121 4.461 4.340 0.000 0.000 0.257 290 Q C 0.805 176.813 176.000 0.012 0.000 0.806 290 Q CA -0.100 55.724 55.803 0.036 0.000 0.987 290 Q CB 0.149 28.897 28.738 0.018 0.000 1.248 290 Q HN 0.299 nan 8.270 nan 0.000 0.542 291 Y N 0.893 121.213 120.300 0.033 0.000 2.574 291 Y HA -0.168 4.382 4.550 0.000 0.000 0.294 291 Y C 1.892 177.826 175.900 0.057 0.000 1.142 291 Y CA 0.772 58.899 58.100 0.045 0.000 1.314 291 Y CB 0.266 38.753 38.460 0.044 0.000 0.991 291 Y HN 0.183 nan 8.280 nan 0.000 0.555 292 L N -1.222 120.095 121.223 0.156 0.000 2.022 292 L HA -0.107 4.234 4.340 0.000 0.000 0.204 292 L C 2.202 179.099 176.870 0.044 0.000 1.076 292 L CA 1.425 56.329 54.840 0.108 0.000 0.749 292 L CB -1.164 40.942 42.059 0.078 0.000 0.903 292 L HN -0.035 nan 8.230 nan 0.000 0.439 293 V N 0.258 120.181 119.914 0.014 0.000 2.226 293 V HA -0.398 3.722 4.120 0.000 0.000 0.254 293 V C 2.677 178.756 176.094 -0.025 0.000 1.065 293 V CA 2.364 64.653 62.300 -0.019 0.000 1.039 293 V CB -1.029 30.776 31.823 -0.031 0.000 0.653 293 V HN 0.465 nan 8.190 nan 0.000 0.450 294 L N -0.201 121.006 121.223 -0.028 0.000 2.051 294 L HA -0.223 4.117 4.340 0.000 0.000 0.214 294 L C 2.464 179.358 176.870 0.040 0.000 1.076 294 L CA 1.934 56.770 54.840 -0.007 0.000 0.758 294 L CB -1.008 41.005 42.059 -0.077 0.000 0.890 294 L HN 0.450 nan 8.230 nan 0.000 0.433 295 E N -0.992 119.246 120.200 0.064 0.000 2.208 295 E HA -0.167 4.183 4.350 0.000 0.000 0.193 295 E C 1.990 178.521 176.600 -0.115 0.000 0.988 295 E CA 0.719 57.170 56.400 0.084 0.000 0.828 295 E CB 0.025 29.909 29.700 0.307 0.000 0.763 295 E HN 0.603 nan 8.360 nan 0.000 0.478 296 E N 0.535 120.675 120.200 -0.100 0.000 2.122 296 E HA -0.045 4.305 4.350 0.000 0.000 0.190 296 E C 2.153 178.695 176.600 -0.098 0.000 0.977 296 E CA 0.328 56.651 56.400 -0.128 0.000 0.820 296 E CB 0.131 29.780 29.700 -0.085 0.000 0.770 296 E HN 0.214 nan 8.360 nan 0.000 0.462 297 L N 0.800 121.977 121.223 -0.078 0.000 2.131 297 L HA -0.153 4.188 4.340 0.000 0.000 0.210 297 L C 2.360 179.216 176.870 -0.024 0.000 1.092 297 L CA 0.827 55.597 54.840 -0.117 0.000 0.759 297 L CB -0.357 41.595 42.059 -0.178 0.000 0.903 297 L HN 0.172 nan 8.230 nan 0.000 0.435 298 I N -0.210 120.393 120.570 0.055 0.000 2.252 298 I HA -0.256 3.914 4.170 0.000 0.000 0.245 298 I C 2.136 178.229 176.117 -0.041 0.000 1.102 298 I CA 1.111 62.462 61.300 0.084 0.000 1.385 298 I CB -0.244 37.800 38.000 0.073 0.000 1.064 298 I HN 0.270 nan 8.210 nan 0.000 0.414 299 D N 0.714 121.050 120.400 -0.106 0.000 2.091 299 D HA -0.145 4.495 4.640 0.000 0.000 0.199 299 D C 2.342 178.486 176.300 -0.260 0.000 0.980 299 D CA 1.331 55.198 54.000 -0.222 0.000 0.831 299 D CB -0.284 40.446 40.800 -0.118 0.000 0.987 299 D HN 0.265 nan 8.370 nan 0.000 0.460 300 M N 0.711 120.253 119.600 -0.097 0.000 2.106 300 M HA -0.180 4.300 4.480 0.000 0.000 0.259 300 M C 1.992 178.115 176.300 -0.296 0.000 1.068 300 M CA 1.062 56.296 55.300 -0.110 0.000 1.100 300 M CB -0.467 32.012 32.600 -0.201 0.000 1.351 300 M HN -0.016 nan 8.290 nan 0.000 0.404 301 N N 0.422 118.980 118.700 -0.235 0.000 2.244 301 N HA -0.182 4.559 4.740 0.000 0.000 0.183 301 N C 1.675 177.168 175.510 -0.028 0.000 1.016 301 N CA 1.407 54.376 53.050 -0.135 0.000 0.866 301 N CB -0.096 38.421 38.487 0.050 0.000 0.980 301 N HN 0.328 nan 8.380 nan 0.000 0.430 302 Q N 0.286 120.023 119.800 -0.104 0.000 2.079 302 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 302 Q C 1.754 177.723 176.000 -0.052 0.000 0.974 302 Q CA 1.611 57.345 55.803 -0.115 0.000 0.840 302 Q CB -0.461 28.133 28.738 -0.239 0.000 0.898 302 Q HN 0.470 nan 8.270 nan 0.000 0.430 303 H N -0.898 118.226 119.070 0.091 0.000 2.326 303 H HA -0.076 4.481 4.556 0.000 0.000 0.301 303 H C 2.022 177.461 175.328 0.185 0.000 1.081 303 H CA 1.680 57.802 56.048 0.123 0.000 1.334 303 H CB -0.560 29.279 29.762 0.129 0.000 1.385 303 H HN 0.438 nan 8.280 nan 0.000 0.504 304 H N 0.654 119.805 119.070 0.135 0.000 2.289 304 H HA -0.106 4.450 4.556 0.000 0.000 0.294 304 H C 2.687 178.051 175.328 0.059 0.000 1.095 304 H CA 1.208 57.302 56.048 0.077 0.000 1.256 304 H CB -0.660 29.137 29.762 0.057 0.000 1.359 304 H HN 0.183 nan 8.280 nan 0.000 0.487 305 L N -0.085 121.256 121.223 0.198 0.000 2.046 305 L HA -0.204 4.136 4.340 0.000 0.000 0.208 305 L C 2.137 179.056 176.870 0.082 0.000 1.077 305 L CA 1.426 56.338 54.840 0.121 0.000 0.747 305 L CB -0.477 41.652 42.059 0.117 0.000 0.896 305 L HN 0.370 nan 8.230 nan 0.000 0.432 306 N N -0.373 118.388 118.700 0.101 0.000 2.149 306 N HA -0.195 4.545 4.740 0.000 0.000 0.188 306 N C 1.825 177.371 175.510 0.060 0.000 1.019 306 N CA 0.995 54.096 53.050 0.086 0.000 0.857 306 N CB -0.107 38.453 38.487 0.122 0.000 0.997 306 N HN 0.340 nan 8.380 nan 0.000 0.426 307 A N 0.684 123.542 122.820 0.063 0.000 2.015 307 A HA -0.015 4.305 4.320 0.000 0.000 0.219 307 A C 1.980 179.564 177.584 0.000 0.000 1.163 307 A CA 0.762 52.809 52.037 0.016 0.000 0.646 307 A CB -0.342 18.649 19.000 -0.015 0.000 0.806 307 A HN 0.207 nan 8.150 nan 0.000 0.448 308 L N -1.765 119.461 121.223 0.005 0.000 2.395 308 L HA 0.097 4.437 4.340 0.000 0.000 0.218 308 L C 1.893 178.744 176.870 -0.032 0.000 1.130 308 L CA 0.795 55.624 54.840 -0.019 0.000 0.826 308 L CB -0.119 41.918 42.059 -0.037 0.000 0.941 308 L HN 0.603 nan 8.230 nan 0.000 0.451 309 G N -0.568 108.222 108.800 -0.018 0.000 2.218 309 G HA2 -0.275 3.686 3.960 0.000 0.000 0.216 309 G HA3 -0.275 3.686 3.960 0.000 0.000 0.216 309 G C 0.801 175.688 174.900 -0.022 0.000 0.994 309 G CA 0.253 45.346 45.100 -0.012 0.000 0.637 309 G HN 0.195 nan 8.290 nan 0.000 0.505 310 V N 0.267 120.144 119.914 -0.061 0.000 3.510 310 V HA 0.565 4.685 4.120 0.000 0.000 0.270 310 V C 1.547 177.667 176.094 0.044 0.000 1.201 310 V CA 1.036 63.308 62.300 -0.047 0.000 1.166 310 V CB -0.689 31.035 31.823 -0.164 0.000 0.825 310 V HN 1.063 nan 8.190 nan 0.000 0.484 311 G N -0.356 108.479 108.800 0.058 0.000 2.611 311 G HA2 0.415 4.375 3.960 0.000 0.000 0.273 311 G HA3 0.415 4.375 3.960 0.000 0.000 0.273 311 G C -0.602 174.395 174.900 0.160 0.000 1.305 311 G CA -0.118 45.040 45.100 0.096 0.000 1.010 311 G HN 0.671 nan 8.290 nan 0.000 0.509 312 H N -2.105 116.985 119.070 0.032 0.000 3.060 312 H HA 0.346 4.902 4.556 0.000 0.000 0.330 312 H C 0.929 176.287 175.328 0.049 0.000 1.305 312 H CA 0.033 56.102 56.048 0.034 0.000 1.209 312 H CB 1.480 31.257 29.762 0.024 0.000 1.913 312 H HN 0.611 nan 8.280 nan 0.000 0.534 313 A N 2.382 124.992 122.820 -0.349 0.000 1.927 313 A HA -0.243 4.077 4.320 0.000 0.000 0.220 313 A C 2.252 179.952 177.584 0.192 0.000 1.185 313 A CA 3.096 55.074 52.037 -0.098 0.000 0.639 313 A CB -0.948 17.918 19.000 -0.223 0.000 0.820 313 A HN 0.768 nan 8.150 nan 0.000 0.451 314 S N -0.040 115.977 115.700 0.528 0.000 2.355 314 S HA -0.075 4.395 4.470 0.000 0.000 0.222 314 S C 1.889 176.670 174.600 0.301 0.000 1.031 314 S CA 1.379 59.854 58.200 0.458 0.000 0.993 314 S CB -0.835 62.597 63.200 0.387 0.000 0.859 314 S HN 0.435 nan 8.310 nan 0.000 0.453 315 L N 1.731 123.084 121.223 0.217 0.000 2.079 315 L HA -0.147 4.193 4.340 0.000 0.000 0.210 315 L C 2.442 179.390 176.870 0.130 0.000 1.081 315 L CA 1.593 56.499 54.840 0.111 0.000 0.752 315 L CB -0.728 41.381 42.059 0.084 0.000 0.896 315 L HN 0.289 nan 8.230 nan 0.000 0.433 316 D N -0.613 119.873 120.400 0.144 0.000 2.117 316 D HA -0.215 4.425 4.640 0.000 0.000 0.198 316 D C 2.100 178.476 176.300 0.127 0.000 0.982 316 D CA 1.011 55.082 54.000 0.118 0.000 0.828 316 D CB -0.074 40.785 40.800 0.098 0.000 0.967 316 D HN 0.379 nan 8.370 nan 0.000 0.464 317 Q N 0.576 120.470 119.800 0.157 0.000 2.030 317 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 317 Q C 2.406 178.506 176.000 0.167 0.000 0.986 317 Q CA 1.015 56.908 55.803 0.149 0.000 0.843 317 Q CB -0.265 28.579 28.738 0.176 0.000 0.904 317 Q HN 0.275 nan 8.270 nan 0.000 0.420 318 L N 0.206 121.576 121.223 0.245 0.000 1.951 318 L HA -0.317 4.023 4.340 0.000 0.000 0.222 318 L C 2.404 179.351 176.870 0.129 0.000 1.078 318 L CA 2.160 57.132 54.840 0.220 0.000 0.778 318 L CB -0.627 41.534 42.059 0.169 0.000 0.893 318 L HN 0.498 nan 8.230 nan 0.000 0.436 319 C N -0.202 119.160 119.300 0.103 0.000 2.401 319 C HA -0.185 4.276 4.460 0.000 0.000 0.286 319 C C 2.646 177.689 174.990 0.088 0.000 1.332 319 C CA 1.182 60.250 59.018 0.084 0.000 1.795 319 C CB -1.263 26.518 27.740 0.068 0.000 1.922 319 C HN 0.684 nan 8.230 nan 0.000 0.520 320 Q N 0.789 120.642 119.800 0.090 0.000 1.961 320 Q HA -0.129 4.211 4.340 0.000 0.000 0.197 320 Q C 2.275 178.311 176.000 0.060 0.000 0.977 320 Q CA 1.860 57.709 55.803 0.076 0.000 0.830 320 Q CB -0.197 28.583 28.738 0.069 0.000 0.896 320 Q HN 0.442 nan 8.270 nan 0.000 0.437 321 V N 1.732 121.680 119.914 0.057 0.000 2.439 321 V HA -0.302 3.818 4.120 0.000 0.000 0.253 321 V C 2.584 178.698 176.094 0.033 0.000 1.074 321 V CA 2.328 64.652 62.300 0.040 0.000 1.076 321 V CB -1.349 30.498 31.823 0.039 0.000 0.664 321 V HN 0.721 nan 8.190 nan 0.000 0.461 322 T N -1.844 112.735 114.554 0.042 0.000 3.035 322 T HA -0.094 4.256 4.350 0.000 0.000 0.259 322 T C 1.874 176.572 174.700 -0.002 0.000 1.078 322 T CA 0.828 62.940 62.100 0.020 0.000 1.132 322 T CB -0.137 68.748 68.868 0.029 0.000 0.900 322 T HN 0.317 nan 8.240 nan 0.000 0.480 323 R N 2.094 122.614 120.500 0.033 0.000 2.075 323 R HA 0.303 4.644 4.340 0.000 0.000 0.232 323 R C 2.545 178.857 176.300 0.021 0.000 1.126 323 R CA 1.466 57.596 56.100 0.049 0.000 0.963 323 R CB -1.231 29.133 30.300 0.106 0.000 0.858 323 R HN 0.456 nan 8.270 nan 0.000 0.435 324 A N 0.101 122.935 122.820 0.023 0.000 2.139 324 A HA -0.128 4.192 4.320 0.000 0.000 0.221 324 A C 1.317 178.899 177.584 -0.003 0.000 1.159 324 A CA 1.520 53.566 52.037 0.016 0.000 0.662 324 A CB -0.274 18.735 19.000 0.016 0.000 0.796 324 A HN 0.285 nan 8.150 nan 0.000 0.463 325 R N -1.636 118.850 120.500 -0.024 0.000 2.767 325 R HA 0.363 4.704 4.340 0.000 0.000 0.377 325 R C 1.072 177.322 176.300 -0.084 0.000 1.151 325 R CA 0.546 56.623 56.100 -0.040 0.000 1.046 325 R CB -0.026 30.256 30.300 -0.031 0.000 1.404 325 R HN 0.490 nan 8.270 nan 0.000 0.580 326 G N 0.562 109.294 108.800 -0.113 0.000 2.200 326 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 326 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 326 G C 0.028 174.663 174.900 -0.441 0.000 0.993 326 G CA 0.330 45.303 45.100 -0.212 0.000 0.701 326 G HN 0.307 nan 8.290 nan 0.000 0.524 327 L N 1.129 122.145 121.223 -0.346 0.000 2.277 327 L HA 0.422 4.762 4.340 0.000 0.000 0.284 327 L C 0.214 176.916 176.870 -0.280 0.000 1.028 327 L CA -0.957 53.712 54.840 -0.285 0.000 0.835 327 L CB 0.757 42.752 42.059 -0.107 0.000 1.215 327 L HN 0.209 nan 8.230 nan 0.000 0.425 328 H N 1.028 120.123 119.070 0.042 0.000 2.580 328 H HA 0.455 5.012 4.556 0.000 0.000 0.322 328 H C 0.075 175.416 175.328 0.023 0.000 1.082 328 H CA -0.368 55.700 56.048 0.032 0.000 1.383 328 H CB 1.209 30.992 29.762 0.034 0.000 1.450 328 H HN 0.610 nan 8.280 nan 0.000 0.505 329 S N 2.309 118.082 115.700 0.122 0.000 2.667 329 S HA 0.730 5.200 4.470 0.000 0.000 0.292 329 S C -0.957 173.658 174.600 0.025 0.000 1.126 329 S CA -1.258 56.978 58.200 0.060 0.000 0.881 329 S CB 2.517 65.743 63.200 0.044 0.000 1.132 329 S HN 0.809 nan 8.310 nan 0.000 0.492 330 K N -0.289 120.111 120.400 -0.000 0.000 2.556 330 K HA 0.632 4.952 4.320 0.000 0.000 0.274 330 K C -0.941 175.644 176.600 -0.024 0.000 0.966 330 K CA -1.217 55.058 56.287 -0.019 0.000 0.865 330 K CB 0.858 33.342 32.500 -0.028 0.000 1.444 330 K HN 0.626 nan 8.250 nan 0.000 0.433 331 L N -0.715 120.499 121.223 -0.016 0.000 2.472 331 L HA 0.570 4.911 4.340 0.000 0.000 0.260 331 L C -0.063 176.788 176.870 -0.031 0.000 1.209 331 L CA 0.370 55.196 54.840 -0.023 0.000 0.817 331 L CB 1.017 43.075 42.059 -0.001 0.000 1.106 331 L HN 0.783 nan 8.230 nan 0.000 0.479 332 T N 0.560 115.088 114.554 -0.043 0.000 2.928 332 T HA 0.707 5.057 4.350 0.000 0.000 0.296 332 T C -0.154 174.515 174.700 -0.053 0.000 1.000 332 T CA 0.392 62.460 62.100 -0.054 0.000 0.989 332 T CB 0.196 69.022 68.868 -0.070 0.000 1.005 332 T HN 1.774 nan 8.240 nan 0.000 0.442 333 G N 3.009 111.776 108.800 -0.055 0.000 2.451 333 G HA2 0.202 4.162 3.960 0.000 0.000 0.208 333 G HA3 0.202 4.162 3.960 0.000 0.000 0.208 333 G C 0.986 175.847 174.900 -0.064 0.000 1.248 333 G CA 0.060 45.113 45.100 -0.079 0.000 0.989 333 G HN 1.439 nan 8.290 nan 0.000 0.559 334 A N -0.670 122.114 122.820 -0.059 0.000 1.978 334 A HA 0.479 4.799 4.320 0.000 0.000 0.220 334 A C 2.753 180.494 177.584 0.261 0.000 1.170 334 A CA 2.954 55.029 52.037 0.063 0.000 0.636 334 A CB -0.992 18.030 19.000 0.038 0.000 0.810 334 A HN 2.987 nan 8.150 nan 0.000 0.448 335 G N -3.082 105.778 108.800 0.100 0.000 2.508 335 G HA2 0.313 4.273 3.960 0.000 0.000 0.220 335 G HA3 0.313 4.273 3.960 0.000 0.000 0.220 335 G C 1.235 176.154 174.900 0.031 0.000 1.287 335 G CA 0.817 45.963 45.100 0.077 0.000 0.916 335 G HN 2.049 nan 8.290 nan 0.000 0.574 336 G N -1.233 107.595 108.800 0.047 0.000 2.205 336 G HA2 0.358 4.318 3.960 0.000 0.000 0.269 336 G HA3 0.358 4.318 3.960 0.000 0.000 0.269 336 G C 1.484 176.273 174.900 -0.185 0.000 0.977 336 G CA 1.283 46.402 45.100 0.031 0.000 0.652 336 G HN 3.092 nan 8.290 nan 0.000 0.539 337 G N -2.061 106.603 108.800 -0.226 0.000 2.061 337 G HA2 0.536 4.497 3.960 0.000 0.000 0.059 337 G HA3 0.536 4.497 3.960 0.000 0.000 0.059 337 G C 1.276 176.042 174.900 -0.223 0.000 1.013 337 G CA 1.312 46.184 45.100 -0.379 0.000 1.185 337 G HN 2.478 nan 8.290 nan 0.000 0.410 338 G N -0.728 107.950 108.800 -0.202 0.000 2.596 338 G HA2 -0.049 3.911 3.960 0.000 0.000 0.295 338 G HA3 -0.049 3.911 3.960 0.000 0.000 0.295 338 G C 0.601 175.389 174.900 -0.186 0.000 1.240 338 G CA 1.125 46.130 45.100 -0.157 0.000 0.985 338 G HN 1.960 nan 8.290 nan 0.000 0.555 339 C N 0.440 119.655 119.300 -0.141 0.000 2.399 339 C HA 0.881 5.342 4.460 0.000 0.000 0.348 339 C C 1.072 175.995 174.990 -0.113 0.000 1.183 339 C CA 0.420 59.355 59.018 -0.139 0.000 2.023 339 C CB 0.923 28.601 27.740 -0.102 0.000 2.361 339 C HN 1.387 nan 8.230 nan 0.000 0.521 340 G N 0.509 109.246 108.800 -0.105 0.000 2.511 340 G HA2 0.754 4.714 3.960 0.000 0.000 0.318 340 G HA3 0.754 4.714 3.960 0.000 0.000 0.318 340 G C -1.635 173.237 174.900 -0.046 0.000 1.210 340 G CA -0.262 44.798 45.100 -0.067 0.000 0.969 340 G HN 0.459 nan 8.290 nan 0.000 0.484 341 I N 0.409 120.959 120.570 -0.033 0.000 2.447 341 I HA 0.419 4.589 4.170 0.000 0.000 0.287 341 I C -0.137 175.978 176.117 -0.004 0.000 1.023 341 I CA -0.733 60.551 61.300 -0.027 0.000 1.083 341 I CB 2.120 40.090 38.000 -0.050 0.000 1.245 341 I HN 0.294 nan 8.210 nan 0.000 0.434 342 T N 6.978 121.538 114.554 0.011 0.000 2.791 342 T HA 0.472 4.822 4.350 0.000 0.000 0.288 342 T C -0.485 174.237 174.700 0.037 0.000 0.999 342 T CA -0.444 61.673 62.100 0.028 0.000 0.952 342 T CB 1.040 69.925 68.868 0.028 0.000 0.938 342 T HN 0.320 nan 8.240 nan 0.000 0.444 343 L N 4.796 126.053 121.223 0.057 0.000 2.371 343 L HA 0.561 4.901 4.340 0.000 0.000 0.272 343 L C -1.055 175.866 176.870 0.085 0.000 1.124 343 L CA -0.189 54.702 54.840 0.085 0.000 0.816 343 L CB 0.201 42.331 42.059 0.118 0.000 1.129 343 L HN 0.574 nan 8.230 nan 0.000 0.448 344 L N 5.022 126.302 121.223 0.094 0.000 2.322 344 L HA 0.501 4.841 4.340 0.000 0.000 0.281 344 L C -0.045 176.850 176.870 0.043 0.000 1.014 344 L CA -0.826 54.045 54.840 0.051 0.000 0.815 344 L CB 1.426 43.501 42.059 0.027 0.000 1.247 344 L HN 0.599 nan 8.230 nan 0.000 0.421 345 K N 3.270 123.647 120.400 -0.039 0.000 2.218 345 K HA 0.352 4.672 4.320 0.000 0.000 0.276 345 K C -2.314 174.114 176.600 -0.288 0.000 1.022 345 K CA -1.629 54.515 56.287 -0.239 0.000 0.946 345 K CB 0.555 32.965 32.500 -0.151 0.000 1.000 345 K HN 0.234 nan 8.250 nan 0.000 0.468 346 P HA -0.124 nan 4.420 nan 0.000 0.269 346 P C 0.660 177.859 177.300 -0.169 0.000 1.205 346 P CA 0.768 63.698 63.100 -0.283 0.000 0.780 346 P CB 0.373 31.871 31.700 -0.338 0.000 0.858 347 G N 0.163 108.902 108.800 -0.102 0.000 2.196 347 G HA2 -0.310 3.650 3.960 0.000 0.000 0.268 347 G HA3 -0.310 3.650 3.960 0.000 0.000 0.268 347 G C 0.218 175.085 174.900 -0.056 0.000 0.975 347 G CA -0.043 45.017 45.100 -0.067 0.000 0.648 347 G HN 0.494 nan 8.290 nan 0.000 0.538 348 L N 0.629 121.814 121.223 -0.064 0.000 2.543 348 L HA 0.187 4.527 4.340 0.000 0.000 0.285 348 L C 0.582 177.434 176.870 -0.029 0.000 1.236 348 L CA 0.054 54.866 54.840 -0.046 0.000 0.871 348 L CB 0.329 42.361 42.059 -0.045 0.000 1.121 348 L HN 0.209 nan 8.230 nan 0.000 0.501 349 E N 2.245 122.431 120.200 -0.023 0.000 2.217 349 E HA -0.008 4.342 4.350 0.000 0.000 0.279 349 E C 0.524 177.117 176.600 -0.011 0.000 1.068 349 E CA -0.118 56.272 56.400 -0.016 0.000 0.882 349 E CB 1.019 30.710 29.700 -0.013 0.000 1.039 349 E HN 0.320 nan 8.360 nan 0.000 0.418 350 Q N 5.803 125.599 119.800 -0.008 0.000 2.197 350 Q HA -0.179 4.162 4.340 0.000 0.000 0.211 350 Q C -0.828 175.172 176.000 -0.001 0.000 0.993 350 Q CA 2.186 57.988 55.803 -0.003 0.000 0.883 350 Q CB -0.764 27.974 28.738 -0.000 0.000 0.916 350 Q HN 0.467 nan 8.270 nan 0.000 0.418 351 P HA -0.151 nan 4.420 nan 0.000 0.220 351 P C 0.325 177.623 177.300 -0.002 0.000 1.148 351 P CA 1.443 64.542 63.100 -0.001 0.000 0.803 351 P CB 0.045 31.744 31.700 -0.002 0.000 0.782 352 E N 0.329 120.526 120.200 -0.005 0.000 2.005 352 E HA -0.103 4.247 4.350 0.000 0.000 0.191 352 E C 2.178 178.775 176.600 -0.004 0.000 0.987 352 E CA 0.918 57.313 56.400 -0.007 0.000 0.814 352 E CB -1.134 28.559 29.700 -0.013 0.000 0.772 352 E HN -0.000 nan 8.360 nan 0.000 0.453 353 V N 1.767 121.678 119.914 -0.005 0.000 2.636 353 V HA -0.262 3.858 4.120 0.000 0.000 0.258 353 V C 1.696 177.794 176.094 0.007 0.000 1.092 353 V CA 1.942 64.242 62.300 0.001 0.000 1.110 353 V CB -0.274 31.550 31.823 0.002 0.000 0.685 353 V HN 0.212 nan 8.190 nan 0.000 0.481 354 E N 0.275 120.479 120.200 0.006 0.000 2.140 354 E HA 0.107 4.457 4.350 0.000 0.000 0.191 354 E C 2.353 178.958 176.600 0.008 0.000 0.973 354 E CA 1.267 57.672 56.400 0.009 0.000 0.829 354 E CB -0.435 29.270 29.700 0.007 0.000 0.781 354 E HN 0.722 nan 8.360 nan 0.000 0.466 355 A N 0.927 123.749 122.820 0.004 0.000 1.972 355 A HA -0.145 4.175 4.320 0.000 0.000 0.219 355 A C 2.353 179.941 177.584 0.006 0.000 1.169 355 A CA 1.970 54.009 52.037 0.003 0.000 0.635 355 A CB -0.763 18.237 19.000 -0.000 0.000 0.810 355 A HN 0.220 nan 8.150 nan 0.000 0.446 356 T N 0.255 114.814 114.554 0.008 0.000 2.777 356 T HA -0.109 4.241 4.350 0.000 0.000 0.266 356 T C 1.813 176.528 174.700 0.025 0.000 1.040 356 T CA 1.624 63.733 62.100 0.015 0.000 1.141 356 T CB -0.201 68.675 68.868 0.014 0.000 0.868 356 T HN 0.604 nan 8.240 nan 0.000 0.444 357 K N 1.011 121.426 120.400 0.025 0.000 2.211 357 K HA -0.121 4.199 4.320 0.000 0.000 0.203 357 K C 2.459 179.074 176.600 0.026 0.000 1.050 357 K CA 1.032 57.339 56.287 0.033 0.000 0.945 357 K CB -0.123 32.396 32.500 0.030 0.000 0.732 357 K HN 0.278 nan 8.250 nan 0.000 0.451 358 Q N 1.702 121.511 119.800 0.015 0.000 1.942 358 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 358 Q C 2.048 178.046 176.000 -0.004 0.000 0.987 358 Q CA 2.269 58.076 55.803 0.006 0.000 0.844 358 Q CB -0.654 28.085 28.738 0.002 0.000 0.911 358 Q HN 0.190 nan 8.270 nan 0.000 0.423 359 A N 0.308 123.125 122.820 -0.005 0.000 1.940 359 A HA -0.127 4.193 4.320 0.000 0.000 0.219 359 A C 2.258 179.822 177.584 -0.033 0.000 1.176 359 A CA 1.662 53.688 52.037 -0.019 0.000 0.631 359 A CB -0.877 18.117 19.000 -0.009 0.000 0.814 359 A HN 0.492 nan 8.150 nan 0.000 0.446 360 L N -1.077 120.149 121.223 0.004 0.000 2.093 360 L HA -0.121 4.219 4.340 0.000 0.000 0.208 360 L C 2.732 179.596 176.870 -0.010 0.000 1.085 360 L CA 1.641 56.501 54.840 0.034 0.000 0.755 360 L CB -0.619 41.512 42.059 0.120 0.000 0.904 360 L HN 0.322 nan 8.230 nan 0.000 0.435 361 T N -0.962 113.596 114.554 0.006 0.000 2.821 361 T HA -0.133 4.217 4.350 0.000 0.000 0.267 361 T C 1.959 176.617 174.700 -0.070 0.000 1.046 361 T CA 1.464 63.566 62.100 0.003 0.000 1.139 361 T CB -0.206 68.673 68.868 0.020 0.000 0.871 361 T HN 0.496 nan 8.240 nan 0.000 0.454 362 S N 0.196 115.847 115.700 -0.081 0.000 2.595 362 S HA -0.051 4.419 4.470 0.000 0.000 0.235 362 S C 1.714 176.208 174.600 -0.177 0.000 0.974 362 S CA 0.262 58.404 58.200 -0.098 0.000 0.942 362 S CB -0.982 62.178 63.200 -0.067 0.000 0.766 362 S HN 0.535 nan 8.310 nan 0.000 0.536 363 C N 1.219 120.325 119.300 -0.322 0.000 2.906 363 C HA 0.633 5.093 4.460 0.000 0.000 0.274 363 C C 1.745 176.327 174.990 -0.679 0.000 1.257 363 C CA -0.373 58.306 59.018 -0.564 0.000 1.695 363 C CB -1.241 25.964 27.740 -0.892 0.000 1.958 363 C HN 0.810 nan 8.230 nan 0.000 0.619 364 G N 1.034 109.625 108.800 -0.348 0.000 2.291 364 G HA2 -0.226 3.734 3.960 0.000 0.000 0.271 364 G HA3 -0.226 3.734 3.960 0.000 0.000 0.271 364 G C -0.214 174.760 174.900 0.124 0.000 1.099 364 G CA -0.280 44.751 45.100 -0.115 0.000 0.919 364 G HN 0.557 nan 8.290 nan 0.000 0.496 365 F N -0.829 119.128 119.950 0.011 0.000 2.618 365 F HA 0.512 5.039 4.527 0.000 0.000 0.332 365 F C -0.010 175.794 175.800 0.007 0.000 1.061 365 F CA -1.406 56.598 58.000 0.008 0.000 0.974 365 F CB 1.746 40.751 39.000 0.009 0.000 1.310 365 F HN -0.110 nan 8.300 nan 0.000 0.491 366 D N 1.355 121.876 120.400 0.202 0.000 2.373 366 D HA 0.243 4.883 4.640 0.000 0.000 0.227 366 D C -1.267 175.084 176.300 0.085 0.000 1.091 366 D CA 0.091 54.152 54.000 0.102 0.000 0.840 366 D CB 1.493 42.323 40.800 0.049 0.000 1.060 366 D HN 0.368 nan 8.370 nan 0.000 0.502 367 C N 5.395 124.745 119.300 0.084 0.000 2.340 367 C HA 0.610 5.070 4.460 0.000 0.000 0.323 367 C C -1.521 173.497 174.990 0.048 0.000 1.260 367 C CA -0.605 58.454 59.018 0.068 0.000 1.464 367 C CB -0.295 27.495 27.740 0.084 0.000 2.156 367 C HN 0.429 nan 8.230 nan 0.000 0.476 368 L N 5.261 126.505 121.223 0.036 0.000 2.409 368 L HA 0.511 4.851 4.340 0.000 0.000 0.272 368 L C 0.077 176.966 176.870 0.031 0.000 0.980 368 L CA -0.027 54.833 54.840 0.034 0.000 0.826 368 L CB 1.477 43.553 42.059 0.029 0.000 1.268 368 L HN 0.806 nan 8.230 nan 0.000 0.407 369 E N 1.680 121.900 120.200 0.033 0.000 2.373 369 E HA 0.421 4.771 4.350 0.000 0.000 0.267 369 E C -0.396 176.224 176.600 0.034 0.000 1.032 369 E CA 0.273 56.691 56.400 0.031 0.000 0.889 369 E CB 1.211 30.929 29.700 0.030 0.000 0.984 369 E HN 0.709 nan 8.360 nan 0.000 0.425 370 T N 1.424 115.997 114.554 0.032 0.000 2.663 370 T HA 0.421 4.772 4.350 0.000 0.000 0.297 370 T C -1.562 173.160 174.700 0.036 0.000 1.505 370 T CA -0.030 62.091 62.100 0.035 0.000 1.024 370 T CB 0.531 69.416 68.868 0.028 0.000 1.865 370 T HN 0.580 nan 8.240 nan 0.000 0.453 371 S N -0.021 115.701 115.700 0.035 0.000 2.618 371 S HA 0.852 5.322 4.470 0.000 0.000 0.277 371 S C -1.602 173.016 174.600 0.030 0.000 1.138 371 S CA -0.737 57.486 58.200 0.039 0.000 0.844 371 S CB 1.530 64.759 63.200 0.048 0.000 1.127 371 S HN 0.688 nan 8.310 nan 0.000 0.474 372 I N 0.670 121.259 120.570 0.032 0.000 2.693 372 I HA 0.735 4.905 4.170 0.000 0.000 0.303 372 I C 1.002 177.136 176.117 0.030 0.000 1.025 372 I CA 0.667 61.979 61.300 0.021 0.000 1.086 372 I CB 1.641 39.646 38.000 0.008 0.000 1.268 372 I HN 1.297 nan 8.210 nan 0.000 0.440 373 G N 3.734 112.551 108.800 0.028 0.000 2.143 373 G HA2 -0.110 3.850 3.960 0.000 0.000 0.249 373 G HA3 -0.110 3.850 3.960 0.000 0.000 0.249 373 G C 0.511 175.440 174.900 0.049 0.000 0.981 373 G CA 0.117 45.239 45.100 0.037 0.000 0.665 373 G HN 1.041 nan 8.290 nan 0.000 0.528 374 A N 0.262 123.110 122.820 0.047 0.000 2.407 374 A HA 0.591 4.911 4.320 0.000 0.000 0.257 374 A C -1.274 176.350 177.584 0.066 0.000 1.131 374 A CA 0.235 52.306 52.037 0.056 0.000 0.803 374 A CB -0.026 19.005 19.000 0.051 0.000 1.083 374 A HN 0.284 nan 8.150 nan 0.000 0.512 375 P HA 0.361 nan 4.420 nan 0.000 0.279 375 P C 0.565 177.916 177.300 0.084 0.000 1.252 375 P CA 0.180 63.334 63.100 0.089 0.000 0.811 375 P CB 0.824 32.579 31.700 0.092 0.000 1.035 376 G N 0.401 109.262 108.800 0.102 0.000 2.481 376 G HA2 0.244 4.204 3.960 0.000 0.000 0.251 376 G HA3 0.244 4.204 3.960 0.000 0.000 0.251 376 G C -0.397 174.551 174.900 0.080 0.000 1.492 376 G CA -0.492 44.651 45.100 0.071 0.000 1.060 376 G HN 0.426 nan 8.290 nan 0.000 0.553 377 V N -0.366 119.588 119.914 0.065 0.000 2.694 377 V HA 0.424 4.544 4.120 0.000 0.000 0.306 377 V C 0.370 176.726 176.094 0.435 0.000 1.054 377 V CA -0.078 62.316 62.300 0.156 0.000 1.161 377 V CB 0.349 32.172 31.823 0.001 0.000 0.916 377 V HN 0.637 nan 8.190 nan 0.000 0.490 378 S N 3.032 118.928 115.700 0.327 0.000 2.685 378 S HA 0.807 5.277 4.470 0.000 0.000 0.282 378 S C -0.888 173.586 174.600 -0.209 0.000 1.159 378 S CA -0.583 57.628 58.200 0.018 0.000 0.833 378 S CB 2.045 65.165 63.200 -0.134 0.000 1.151 378 S HN 0.748 nan 8.310 nan 0.000 0.485 379 I N 1.760 122.015 120.570 -0.525 0.000 2.509 379 I HA 0.507 4.677 4.170 0.000 0.000 0.293 379 I C -1.390 174.467 176.117 -0.432 0.000 1.020 379 I CA -0.237 60.810 61.300 -0.422 0.000 1.088 379 I CB 1.327 39.045 38.000 -0.470 0.000 1.267 379 I HN 0.607 nan 8.210 nan 0.000 0.430 380 H N 4.744 123.826 119.070 0.021 0.000 2.529 380 H HA 0.432 4.989 4.556 0.000 0.000 0.348 380 H C 0.026 175.356 175.328 0.003 0.000 1.152 380 H CA -0.715 55.350 56.048 0.028 0.000 1.202 380 H CB 1.944 31.755 29.762 0.083 0.000 1.562 380 H HN 0.507 nan 8.280 nan 0.000 0.515 381 S N 1.557 117.337 115.700 0.134 0.000 2.679 381 S HA 0.211 4.681 4.470 0.000 0.000 0.233 381 S C 1.435 176.059 174.600 0.040 0.000 0.951 381 S CA 0.350 58.584 58.200 0.057 0.000 0.973 381 S CB -0.007 63.212 63.200 0.032 0.000 0.778 381 S HN 0.794 nan 8.310 nan 0.000 0.477 382 A N 0.894 123.742 122.820 0.047 0.000 3.420 382 A HA -0.319 4.001 4.320 0.000 0.000 0.269 382 A C 1.869 179.433 177.584 -0.033 0.000 1.122 382 A CA 2.010 54.043 52.037 -0.007 0.000 1.023 382 A CB -2.688 16.308 19.000 -0.007 0.000 1.099 382 A HN 0.711 nan 8.150 nan 0.000 0.860 383 T N -3.616 110.929 114.554 -0.015 0.000 2.925 383 T HA 0.270 4.620 4.350 0.000 0.000 0.245 383 T C 1.347 176.022 174.700 -0.042 0.000 1.025 383 T CA 1.338 63.424 62.100 -0.024 0.000 1.149 383 T CB -0.346 68.519 68.868 -0.006 0.000 0.866 383 T HN 1.201 nan 8.240 nan 0.000 0.437 384 S N 1.282 116.965 115.700 -0.028 0.000 3.593 384 S HA 0.382 4.852 4.470 0.000 0.000 0.224 384 S C -0.605 173.869 174.600 -0.210 0.000 1.333 384 S CA -0.528 57.633 58.200 -0.064 0.000 1.164 384 S CB -1.574 61.649 63.200 0.038 0.000 1.281 384 S HN 0.308 nan 8.310 nan 0.000 0.457 385 L N 1.300 122.414 121.223 -0.182 0.000 2.376 385 L HA 0.587 4.927 4.340 0.000 0.000 0.258 385 L C -0.076 176.677 176.870 -0.196 0.000 1.013 385 L CA -0.614 54.069 54.840 -0.261 0.000 0.822 385 L CB 1.953 43.861 42.059 -0.251 0.000 1.388 385 L HN 0.177 nan 8.230 nan 0.000 0.413 386 D N -0.575 119.688 120.400 -0.227 0.000 2.423 386 D HA 0.235 4.876 4.640 0.000 0.000 0.255 386 D C 0.312 176.511 176.300 -0.169 0.000 1.174 386 D CA 0.103 54.008 54.000 -0.158 0.000 1.008 386 D CB 1.403 42.124 40.800 -0.131 0.000 1.101 386 D HN 0.562 nan 8.370 nan 0.000 0.516 387 S N -0.576 115.047 115.700 -0.128 0.000 2.679 387 S HA 0.152 4.622 4.470 0.000 0.000 0.233 387 S C 0.925 175.433 174.600 -0.154 0.000 0.951 387 S CA -0.194 57.931 58.200 -0.126 0.000 0.973 387 S CB 0.132 63.281 63.200 -0.085 0.000 0.778 387 S HN 0.331 nan 8.310 nan 0.000 0.477 388 R N -0.406 119.975 120.500 -0.199 0.000 2.383 388 R HA 0.283 4.623 4.340 0.000 0.000 0.205 388 R C 1.379 177.369 176.300 -0.517 0.000 0.875 388 R CA 0.421 56.369 56.100 -0.254 0.000 1.039 388 R CB -0.201 30.028 30.300 -0.118 0.000 1.267 388 R HN 0.260 nan 8.270 nan 0.000 0.635 389 V N 1.604 121.225 119.914 -0.489 0.000 2.239 389 V HA -0.219 3.902 4.120 0.000 0.000 0.236 389 V C 2.243 178.000 176.094 -0.562 0.000 1.040 389 V CA 1.841 63.738 62.300 -0.670 0.000 0.996 389 V CB -0.551 30.900 31.823 -0.621 0.000 0.640 389 V HN 0.219 nan 8.190 nan 0.000 0.456 390 Q N -0.770 118.811 119.800 -0.365 0.000 2.226 390 Q HA -0.222 4.119 4.340 0.000 0.000 0.204 390 Q C 2.310 178.165 176.000 -0.242 0.000 0.975 390 Q CA 1.412 57.067 55.803 -0.246 0.000 0.866 390 Q CB -0.074 28.564 28.738 -0.167 0.000 0.915 390 Q HN 0.640 nan 8.270 nan 0.000 0.440 391 Q N -0.892 118.744 119.800 -0.274 0.000 2.124 391 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 391 Q C 1.867 177.706 176.000 -0.270 0.000 0.977 391 Q CA 1.343 57.008 55.803 -0.230 0.000 0.850 391 Q CB -0.058 28.554 28.738 -0.211 0.000 0.901 391 Q HN 0.460 nan 8.270 nan 0.000 0.429 392 A N 0.371 122.926 122.820 -0.441 0.000 2.021 392 A HA 0.001 4.321 4.320 0.000 0.000 0.216 392 A C 2.034 179.423 177.584 -0.325 0.000 1.163 392 A CA 0.292 52.036 52.037 -0.489 0.000 0.676 392 A CB -0.294 18.081 19.000 -1.040 0.000 0.818 392 A HN 0.213 nan 8.150 nan 0.000 0.453 393 L N -0.335 120.714 121.223 -0.290 0.000 2.017 393 L HA -0.216 4.124 4.340 0.000 0.000 0.208 393 L C 2.111 178.939 176.870 -0.070 0.000 1.073 393 L CA 1.747 56.522 54.840 -0.110 0.000 0.745 393 L CB -0.613 41.399 42.059 -0.079 0.000 0.894 393 L HN 0.330 nan 8.230 nan 0.000 0.432 394 D N -0.566 119.779 120.400 -0.092 0.000 2.083 394 D HA 0.031 4.672 4.640 0.000 0.000 0.199 394 D C 0.862 177.131 176.300 -0.051 0.000 0.980 394 D CA 1.497 55.462 54.000 -0.058 0.000 0.851 394 D CB -0.146 40.615 40.800 -0.064 0.000 0.997 394 D HN 0.337 nan 8.370 nan 0.000 0.449 395 G N 0.000 108.758 108.800 -0.070 0.000 5.446 395 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 395 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925