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 2awn_1_D DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTK AWGEVVVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LETITSGDLF IGEKRMNDTP PAERGVGMVX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE DATA SEQUENCE PSVFLLDEPL SNLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 S N -0.802 114.942 115.700 0.073 0.000 2.935 3 S HA -0.044 4.426 4.470 0.000 0.000 0.851 3 S C -0.632 174.030 174.600 0.103 0.000 0.902 3 S CA 0.410 58.669 58.200 0.098 0.000 1.428 3 S CB -1.012 62.236 63.200 0.080 0.000 1.024 3 S HN 1.693 nan 8.310 nan 0.000 0.334 4 V N 6.676 126.663 119.914 0.122 0.000 2.531 4 V HA 0.714 4.834 4.120 0.000 0.000 0.301 4 V C 0.155 176.343 176.094 0.155 0.000 1.034 4 V CA -0.457 61.919 62.300 0.127 0.000 0.865 4 V CB 1.751 33.637 31.823 0.105 0.000 0.995 4 V HN 0.857 nan 8.190 nan 0.000 0.424 5 Q N 3.618 123.534 119.800 0.193 0.000 2.305 5 Q HA 0.721 5.061 4.340 0.000 0.000 0.271 5 Q C -2.206 173.933 176.000 0.231 0.000 1.046 5 Q CA -0.745 55.187 55.803 0.215 0.000 0.798 5 Q CB 2.280 31.155 28.738 0.230 0.000 1.286 5 Q HN 0.647 nan 8.270 nan 0.000 0.435 6 L N 2.887 124.208 121.223 0.164 0.000 2.341 6 L HA 0.463 4.803 4.340 0.000 0.000 0.278 6 L C -0.755 176.181 176.870 0.111 0.000 1.005 6 L CA -0.150 54.758 54.840 0.112 0.000 0.818 6 L CB 2.043 44.142 42.059 0.066 0.000 1.259 6 L HN 0.590 nan 8.230 nan 0.000 0.418 7 Q N 2.619 122.481 119.800 0.105 0.000 2.339 7 Q HA 0.364 4.705 4.340 0.000 0.000 0.268 7 Q C -0.461 175.564 176.000 0.042 0.000 1.027 7 Q CA -0.607 55.255 55.803 0.097 0.000 0.759 7 Q CB 1.004 29.843 28.738 0.169 0.000 1.244 7 Q HN 0.624 nan 8.270 nan 0.000 0.464 8 N N -0.274 118.441 118.700 0.025 0.000 2.714 8 N HA -0.185 4.556 4.740 0.000 0.000 0.252 8 N C -0.870 174.632 175.510 -0.014 0.000 1.014 8 N CA 0.226 53.278 53.050 0.003 0.000 0.735 8 N CB -1.009 37.481 38.487 0.006 0.000 0.924 8 N HN 0.234 nan 8.380 nan 0.000 0.540 9 V N 0.328 120.231 119.914 -0.018 0.000 2.508 9 V HA 0.260 4.380 4.120 0.000 0.000 0.281 9 V C 0.902 176.970 176.094 -0.043 0.000 1.041 9 V CA 0.325 62.604 62.300 -0.035 0.000 1.016 9 V CB 1.388 33.193 31.823 -0.029 0.000 0.984 9 V HN 0.289 nan 8.190 nan 0.000 0.478 10 T N 5.076 119.597 114.554 -0.056 0.000 2.900 10 T HA 0.604 4.955 4.350 0.000 0.000 0.295 10 T C -0.753 173.894 174.700 -0.089 0.000 1.044 10 T CA -0.825 61.239 62.100 -0.061 0.000 0.995 10 T CB 1.883 70.719 68.868 -0.054 0.000 1.072 10 T HN 0.562 nan 8.240 nan 0.000 0.473 11 K N 1.624 121.967 120.400 -0.094 0.000 2.541 11 K HA 0.760 5.080 4.320 0.000 0.000 0.250 11 K C -1.658 174.850 176.600 -0.154 0.000 0.950 11 K CA -0.554 55.633 56.287 -0.167 0.000 0.805 11 K CB 1.401 33.804 32.500 -0.161 0.000 1.166 11 K HN 0.738 nan 8.250 nan 0.000 0.430 12 A N 4.176 126.867 122.820 -0.215 0.000 2.357 12 A HA 0.477 4.797 4.320 0.000 0.000 0.295 12 A C -1.584 175.912 177.584 -0.147 0.000 1.121 12 A CA -0.695 51.277 52.037 -0.109 0.000 0.742 12 A CB 0.253 19.221 19.000 -0.054 0.000 1.181 12 A HN 0.745 nan 8.150 nan 0.000 0.454 13 W N 3.472 124.764 121.300 -0.013 0.000 2.072 13 W HA 0.463 5.123 4.660 0.000 0.000 0.413 13 W C 1.250 177.762 176.519 -0.011 0.000 0.865 13 W CA 1.407 58.745 57.345 -0.011 0.000 1.579 13 W CB 0.432 29.886 29.460 -0.009 0.000 1.720 13 W HN 1.454 nan 8.180 nan 0.000 0.301 14 G N 2.099 110.977 108.800 0.131 0.000 2.950 14 G HA2 -0.460 3.501 3.960 0.000 0.000 0.299 14 G HA3 -0.460 3.501 3.960 0.000 0.000 0.299 14 G C 1.214 176.150 174.900 0.060 0.000 1.310 14 G CA 0.810 45.962 45.100 0.086 0.000 0.994 14 G HN 0.524 nan 8.290 nan 0.000 0.575 15 E N 0.510 120.750 120.200 0.066 0.000 2.251 15 E HA 0.348 4.698 4.350 0.000 0.000 0.194 15 E C 1.515 178.145 176.600 0.051 0.000 0.964 15 E CA 0.664 57.090 56.400 0.044 0.000 0.868 15 E CB -0.104 29.616 29.700 0.033 0.000 0.828 15 E HN 1.279 nan 8.360 nan 0.000 0.481 16 V N 0.456 120.420 119.914 0.083 0.000 2.775 16 V HA 0.342 4.462 4.120 0.000 0.000 0.299 16 V C 0.107 176.264 176.094 0.105 0.000 1.062 16 V CA -0.910 61.443 62.300 0.088 0.000 1.063 16 V CB 1.623 33.507 31.823 0.102 0.000 0.994 16 V HN 0.018 nan 8.190 nan 0.000 0.483 17 V N 5.114 125.071 119.914 0.072 0.000 2.325 17 V HA 0.226 4.346 4.120 0.000 0.000 0.280 17 V C 0.809 176.940 176.094 0.061 0.000 1.016 17 V CA 0.202 62.534 62.300 0.053 0.000 0.818 17 V CB 1.151 32.980 31.823 0.010 0.000 1.019 17 V HN 1.011 nan 8.190 nan 0.000 0.434 18 V N 1.437 121.421 119.914 0.116 0.000 3.129 18 V HA 0.268 4.389 4.120 0.000 0.000 0.259 18 V C 0.671 176.791 176.094 0.044 0.000 1.116 18 V CA 0.865 63.228 62.300 0.106 0.000 1.127 18 V CB 0.286 32.238 31.823 0.215 0.000 0.742 18 V HN 0.646 nan 8.190 nan 0.000 0.474 19 S N 1.940 117.651 115.700 0.018 0.000 2.614 19 S HA 0.675 5.145 4.470 0.000 0.000 0.275 19 S C -1.151 173.429 174.600 -0.033 0.000 1.161 19 S CA -0.955 57.234 58.200 -0.018 0.000 0.969 19 S CB 1.852 65.043 63.200 -0.016 0.000 1.059 19 S HN 0.701 nan 8.310 nan 0.000 0.482 20 K N 1.231 121.605 120.400 -0.043 0.000 2.507 20 K HA 0.507 4.828 4.320 0.000 0.000 0.251 20 K C -0.812 175.763 176.600 -0.042 0.000 0.943 20 K CA -0.602 55.660 56.287 -0.041 0.000 0.794 20 K CB 1.179 33.657 32.500 -0.037 0.000 1.188 20 K HN 0.566 nan 8.250 nan 0.000 0.428 21 D N 1.444 121.823 120.400 -0.035 0.000 2.751 21 D HA -0.159 4.481 4.640 0.000 0.000 0.233 21 D C -0.623 175.660 176.300 -0.028 0.000 1.149 21 D CA 0.387 54.371 54.000 -0.027 0.000 0.682 21 D CB -0.601 40.185 40.800 -0.023 0.000 1.068 21 D HN 0.576 nan 8.370 nan 0.000 0.429 22 I N 1.363 121.912 120.570 -0.035 0.000 2.494 22 I HA 0.101 4.271 4.170 0.000 0.000 0.289 22 I C 0.593 176.700 176.117 -0.017 0.000 1.106 22 I CA 0.233 61.508 61.300 -0.042 0.000 1.369 22 I CB 0.058 38.021 38.000 -0.061 0.000 1.410 22 I HN 0.164 nan 8.210 nan 0.000 0.523 23 N N 7.374 126.067 118.700 -0.011 0.000 2.476 23 N HA 0.468 5.208 4.740 0.000 0.000 0.257 23 N C -0.982 174.539 175.510 0.018 0.000 0.970 23 N CA -0.509 52.550 53.050 0.016 0.000 0.938 23 N CB 2.499 40.998 38.487 0.020 0.000 1.144 23 N HN 0.311 nan 8.380 nan 0.000 0.500 24 L N 1.733 122.981 121.223 0.042 0.000 2.431 24 L HA 0.344 4.684 4.340 0.000 0.000 0.266 24 L C -0.819 176.100 176.870 0.081 0.000 0.978 24 L CA -0.502 54.370 54.840 0.053 0.000 0.822 24 L CB 2.136 44.231 42.059 0.060 0.000 1.310 24 L HN 0.311 nan 8.230 nan 0.000 0.409 25 D N 3.854 124.291 120.400 0.061 0.000 2.446 25 D HA 0.363 5.003 4.640 0.000 0.000 0.251 25 D C -0.928 175.371 176.300 -0.001 0.000 1.137 25 D CA -0.261 53.780 54.000 0.068 0.000 0.890 25 D CB 0.633 41.480 40.800 0.077 0.000 1.071 25 D HN 0.136 nan 8.370 nan 0.000 0.528 26 I N 3.960 124.574 120.570 0.074 0.000 2.304 26 I HA 0.202 4.372 4.170 0.000 0.000 0.291 26 I C 0.911 177.120 176.117 0.155 0.000 1.018 26 I CA -0.449 60.887 61.300 0.061 0.000 1.260 26 I CB 0.343 38.409 38.000 0.109 0.000 1.390 26 I HN 0.343 nan 8.210 nan 0.000 0.475 27 H N 4.180 123.302 119.070 0.086 0.000 2.546 27 H HA 0.224 4.780 4.556 0.000 0.000 0.365 27 H C 0.214 175.587 175.328 0.075 0.000 1.220 27 H CA -0.831 55.261 56.048 0.072 0.000 1.386 27 H CB 1.329 31.133 29.762 0.070 0.000 1.510 27 H HN 0.449 nan 8.280 nan 0.000 0.591 28 E N 0.577 120.893 120.200 0.194 0.000 2.384 28 E HA -0.003 4.347 4.350 0.000 0.000 0.266 28 E C 0.780 177.464 176.600 0.140 0.000 1.012 28 E CA 0.770 57.245 56.400 0.126 0.000 0.901 28 E CB 0.895 30.640 29.700 0.074 0.000 0.967 28 E HN 0.980 nan 8.360 nan 0.000 0.435 29 G N 3.536 112.419 108.800 0.139 0.000 2.162 29 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 29 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 29 G C 0.225 175.293 174.900 0.279 0.000 0.976 29 G CA 0.481 45.685 45.100 0.174 0.000 0.655 29 G HN 0.561 nan 8.290 nan 0.000 0.533 30 E N -0.531 119.807 120.200 0.229 0.000 2.313 30 E HA 0.487 4.837 4.350 0.000 0.000 0.276 30 E C -0.692 176.017 176.600 0.183 0.000 1.031 30 E CA -0.944 55.586 56.400 0.217 0.000 0.857 30 E CB 0.406 30.199 29.700 0.154 0.000 1.040 30 E HN 0.114 nan 8.360 nan 0.000 0.408 31 F N 5.272 125.205 119.950 -0.028 0.000 2.335 31 F HA 0.239 4.766 4.527 0.000 0.000 0.365 31 F C -0.911 174.837 175.800 -0.086 0.000 1.122 31 F CA -0.691 57.190 58.000 -0.199 0.000 1.151 31 F CB 0.372 39.048 39.000 -0.539 0.000 1.282 31 F HN 0.077 nan 8.300 nan 0.000 0.513 32 V N 6.530 126.535 119.914 0.152 0.000 2.427 32 V HA 0.466 4.586 4.120 0.000 0.000 0.286 32 V C -0.410 175.802 176.094 0.197 0.000 1.034 32 V CA -0.842 61.569 62.300 0.186 0.000 0.893 32 V CB 1.571 33.477 31.823 0.138 0.000 0.982 32 V HN 0.391 nan 8.190 nan 0.000 0.452 33 V N 5.208 125.299 119.914 0.296 0.000 2.448 33 V HA 0.461 4.582 4.120 0.000 0.000 0.295 33 V C -0.389 175.985 176.094 0.468 0.000 1.025 33 V CA -0.446 62.057 62.300 0.339 0.000 0.859 33 V CB 1.596 33.608 31.823 0.316 0.000 0.988 33 V HN 0.680 nan 8.190 nan 0.000 0.431 34 F N 5.092 125.157 119.950 0.192 0.000 2.404 34 F HA 0.596 5.123 4.527 0.000 0.000 0.358 34 F C 0.309 176.210 175.800 0.168 0.000 1.120 34 F CA -0.858 57.229 58.000 0.145 0.000 1.144 34 F CB 1.693 40.755 39.000 0.103 0.000 1.133 34 F HN 0.426 nan 8.300 nan 0.000 0.495 35 V N 1.153 121.279 119.914 0.353 0.000 3.001 35 V HA 1.094 5.214 4.120 0.000 0.000 0.314 35 V C -0.383 175.855 176.094 0.241 0.000 1.099 35 V CA -0.665 61.844 62.300 0.348 0.000 0.989 35 V CB 1.502 33.589 31.823 0.441 0.000 1.040 35 V HN 0.921 nan 8.190 nan 0.000 0.434 36 G N 1.509 110.474 108.800 0.274 0.000 2.358 36 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 36 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 36 G C -3.535 171.476 174.900 0.185 0.000 1.539 36 G CA -0.363 44.690 45.100 -0.077 0.000 0.893 36 G HN 0.796 nan 8.290 nan 0.000 0.636 37 P HA 0.243 nan 4.420 nan 0.000 0.266 37 P C 0.835 178.225 177.300 0.149 0.000 1.195 37 P CA 0.311 63.552 63.100 0.235 0.000 0.768 37 P CB 0.851 32.673 31.700 0.205 0.000 0.838 38 S N 1.368 117.150 115.700 0.136 0.000 2.573 38 S HA 0.208 4.678 4.470 0.000 0.000 0.297 38 S C 1.381 176.015 174.600 0.058 0.000 1.280 38 S CA 0.401 58.657 58.200 0.093 0.000 1.061 38 S CB -0.870 62.358 63.200 0.046 0.000 0.812 38 S HN 1.033 nan 8.310 nan 0.000 0.500 39 G N 1.079 109.907 108.800 0.047 0.000 2.175 39 G HA2 -0.335 3.626 3.960 0.000 0.000 0.244 39 G HA3 -0.335 3.626 3.960 0.000 0.000 0.244 39 G C 0.832 175.741 174.900 0.014 0.000 0.982 39 G CA 0.394 45.507 45.100 0.022 0.000 0.641 39 G HN 1.955 nan 8.290 nan 0.000 0.527 40 C N -0.779 118.533 119.300 0.020 0.000 2.514 40 C HA 0.599 5.059 4.460 0.000 0.000 0.271 40 C C 2.263 177.247 174.990 -0.010 0.000 1.399 40 C CA 1.024 60.033 59.018 -0.016 0.000 1.765 40 C CB -0.594 27.125 27.740 -0.036 0.000 1.893 40 C HN 2.326 nan 8.230 nan 0.000 0.531 41 G N 0.489 109.306 108.800 0.028 0.000 2.183 41 G HA2 -0.167 3.793 3.960 0.000 0.000 0.168 41 G HA3 -0.167 3.793 3.960 0.000 0.000 0.168 41 G C 0.789 175.736 174.900 0.078 0.000 1.008 41 G CA 0.239 45.368 45.100 0.048 0.000 0.677 41 G HN 0.500 nan 8.290 nan 0.000 0.498 42 K N 0.771 121.232 120.400 0.102 0.000 2.015 42 K HA -0.115 4.205 4.320 0.000 0.000 0.216 42 K C 2.578 179.297 176.600 0.198 0.000 1.052 42 K CA 1.948 58.346 56.287 0.185 0.000 0.937 42 K CB -0.362 32.254 32.500 0.193 0.000 0.719 42 K HN 0.291 nan 8.250 nan 0.000 0.446 43 S N 0.463 116.243 115.700 0.133 0.000 2.399 43 S HA -0.109 4.361 4.470 0.000 0.000 0.231 43 S C 1.950 176.627 174.600 0.127 0.000 1.022 43 S CA 1.582 59.848 58.200 0.110 0.000 0.983 43 S CB -0.292 62.952 63.200 0.074 0.000 0.803 43 S HN 0.352 nan 8.310 nan 0.000 0.480 44 T N 2.309 116.948 114.554 0.142 0.000 2.915 44 T HA 0.132 4.482 4.350 0.000 0.000 0.269 44 T C 1.618 176.406 174.700 0.146 0.000 1.071 44 T CA 0.572 62.776 62.100 0.174 0.000 1.132 44 T CB -0.183 68.818 68.868 0.222 0.000 0.878 44 T HN 0.255 nan 8.240 nan 0.000 0.479 45 L N 0.222 121.540 121.223 0.158 0.000 2.044 45 L HA 0.061 4.401 4.340 0.000 0.000 0.205 45 L C 2.369 179.362 176.870 0.205 0.000 1.075 45 L CA 0.992 55.943 54.840 0.185 0.000 0.747 45 L CB -0.335 41.874 42.059 0.250 0.000 0.903 45 L HN 0.272 nan 8.230 nan 0.000 0.435 46 L N -0.625 120.715 121.223 0.195 0.000 2.046 46 L HA -0.237 4.103 4.340 0.000 0.000 0.208 46 L C 2.818 179.735 176.870 0.078 0.000 1.077 46 L CA 1.352 56.255 54.840 0.106 0.000 0.747 46 L CB -0.515 41.575 42.059 0.051 0.000 0.896 46 L HN 0.266 nan 8.230 nan 0.000 0.432 47 R N -0.415 120.138 120.500 0.088 0.000 2.081 47 R HA -0.152 4.189 4.340 0.000 0.000 0.235 47 R C 2.246 178.582 176.300 0.060 0.000 1.131 47 R CA 1.348 57.494 56.100 0.077 0.000 0.960 47 R CB -0.313 30.053 30.300 0.110 0.000 0.856 47 R HN 0.380 nan 8.270 nan 0.000 0.436 48 M N 0.070 119.707 119.600 0.062 0.000 2.296 48 M HA -0.097 4.383 4.480 0.000 0.000 0.265 48 M C 2.094 178.406 176.300 0.020 0.000 1.064 48 M CA 1.406 56.721 55.300 0.025 0.000 1.109 48 M CB -0.099 32.509 32.600 0.014 0.000 1.396 48 M HN 0.134 nan 8.290 nan 0.000 0.430 49 I N -0.187 120.410 120.570 0.044 0.000 2.333 49 I HA -0.167 4.003 4.170 0.000 0.000 0.246 49 I C 2.669 178.794 176.117 0.014 0.000 1.106 49 I CA 0.980 62.301 61.300 0.035 0.000 1.411 49 I CB -0.413 37.622 38.000 0.058 0.000 1.082 49 I HN 0.200 nan 8.210 nan 0.000 0.420 50 A N 0.070 122.900 122.820 0.016 0.000 1.897 50 A HA 0.108 4.429 4.320 0.000 0.000 0.215 50 A C 2.003 179.587 177.584 0.001 0.000 1.181 50 A CA 1.685 53.725 52.037 0.005 0.000 0.620 50 A CB -0.629 18.377 19.000 0.010 0.000 0.821 50 A HN 0.555 nan 8.150 nan 0.000 0.443 51 G N -2.051 106.751 108.800 0.005 0.000 2.227 51 G HA2 -0.146 3.814 3.960 0.000 0.000 0.168 51 G HA3 -0.146 3.814 3.960 0.000 0.000 0.168 51 G C 0.621 175.525 174.900 0.007 0.000 1.006 51 G CA 0.150 45.248 45.100 -0.003 0.000 0.684 51 G HN 0.373 nan 8.290 nan 0.000 0.489 52 L N 0.123 121.359 121.223 0.023 0.000 2.675 52 L HA 0.319 4.659 4.340 0.000 0.000 0.238 52 L C 0.471 177.377 176.870 0.058 0.000 1.155 52 L CA 0.717 55.581 54.840 0.040 0.000 0.881 52 L CB -0.083 42.005 42.059 0.048 0.000 1.008 52 L HN 0.110 nan 8.230 nan 0.000 0.443 53 E N -0.542 119.678 120.200 0.032 0.000 2.378 53 E HA 0.207 4.557 4.350 0.000 0.000 0.283 53 E C -0.569 175.992 176.600 -0.064 0.000 0.979 53 E CA -0.319 56.087 56.400 0.011 0.000 0.795 53 E CB 1.840 31.581 29.700 0.069 0.000 1.221 53 E HN -0.029 nan 8.360 nan 0.000 0.428 54 T N -0.596 113.876 114.554 -0.137 0.000 2.860 54 T HA 0.614 4.964 4.350 0.000 0.000 0.299 54 T C 0.780 175.369 174.700 -0.184 0.000 1.045 54 T CA -0.400 61.606 62.100 -0.156 0.000 1.071 54 T CB 0.430 69.189 68.868 -0.181 0.000 0.985 54 T HN 0.341 nan 8.240 nan 0.000 0.537 55 I N 1.657 122.139 120.570 -0.146 0.000 2.378 55 I HA 0.246 4.416 4.170 0.000 0.000 0.291 55 I C 0.105 176.140 176.117 -0.138 0.000 0.992 55 I CA -0.797 60.421 61.300 -0.137 0.000 1.154 55 I CB 1.963 39.900 38.000 -0.106 0.000 1.315 55 I HN 0.722 nan 8.210 nan 0.000 0.448 56 T N 5.213 119.678 114.554 -0.147 0.000 2.794 56 T HA 0.374 4.724 4.350 0.000 0.000 0.304 56 T C 0.076 174.721 174.700 -0.092 0.000 0.973 56 T CA -0.218 61.807 62.100 -0.126 0.000 0.972 56 T CB 0.255 69.038 68.868 -0.142 0.000 0.952 56 T HN 0.962 nan 8.240 nan 0.000 0.509 57 S N 3.030 118.683 115.700 -0.078 0.000 3.654 57 S HA 0.100 4.570 4.470 0.000 0.000 0.640 57 S C 0.623 175.186 174.600 -0.063 0.000 2.223 57 S CA 0.075 58.238 58.200 -0.062 0.000 2.391 57 S CB -1.558 61.612 63.200 -0.049 0.000 0.328 57 S HN 2.517 nan 8.310 nan 0.000 1.790 58 G N 0.636 109.407 108.800 -0.048 0.000 3.016 58 G HA2 0.185 4.145 3.960 0.000 0.000 0.518 58 G HA3 0.185 4.145 3.960 0.000 0.000 0.518 58 G C -0.823 174.021 174.900 -0.092 0.000 1.586 58 G CA 0.432 45.501 45.100 -0.052 0.000 1.051 58 G HN 1.702 nan 8.290 nan 0.000 0.572 59 D N -0.555 119.778 120.400 -0.111 0.000 2.498 59 D HA 0.545 5.186 4.640 0.000 0.000 0.247 59 D C -0.179 175.920 176.300 -0.336 0.000 1.070 59 D CA -0.706 53.129 54.000 -0.275 0.000 0.842 59 D CB 2.145 42.723 40.800 -0.370 0.000 1.361 59 D HN 0.571 nan 8.370 nan 0.000 0.484 60 L N 1.957 122.927 121.223 -0.422 0.000 2.313 60 L HA 0.644 4.984 4.340 0.000 0.000 0.283 60 L C -1.894 174.721 176.870 -0.425 0.000 1.013 60 L CA -0.392 54.284 54.840 -0.275 0.000 0.816 60 L CB 0.470 42.450 42.059 -0.131 0.000 1.236 60 L HN 0.358 nan 8.230 nan 0.000 0.419 61 F N 5.823 125.786 119.950 0.022 0.000 2.520 61 F HA 0.604 5.131 4.527 0.000 0.000 0.322 61 F C -0.226 175.588 175.800 0.024 0.000 1.103 61 F CA -0.735 57.277 58.000 0.020 0.000 0.926 61 F CB 1.855 40.868 39.000 0.023 0.000 1.154 61 F HN 0.185 nan 8.300 nan 0.000 0.453 62 I N 2.721 123.411 120.570 0.200 0.000 2.411 62 I HA 0.389 4.559 4.170 0.000 0.000 0.284 62 I C 0.749 176.929 176.117 0.106 0.000 1.012 62 I CA -0.276 61.095 61.300 0.118 0.000 1.119 62 I CB 0.707 38.742 38.000 0.059 0.000 1.261 62 I HN 0.870 nan 8.210 nan 0.000 0.448 63 G N 5.672 114.525 108.800 0.087 0.000 2.900 63 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 63 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 63 G C 0.603 175.533 174.900 0.049 0.000 1.293 63 G CA 0.668 45.801 45.100 0.056 0.000 0.792 63 G HN 0.634 nan 8.290 nan 0.000 0.527 64 E N -0.460 119.792 120.200 0.086 0.000 1.898 64 E HA -0.031 4.319 4.350 0.000 0.000 0.149 64 E C 0.192 176.888 176.600 0.160 0.000 0.730 64 E CA 0.601 57.025 56.400 0.041 0.000 1.286 64 E CB -0.567 29.118 29.700 -0.024 0.000 2.711 64 E HN 0.600 nan 8.360 nan 0.000 0.519 65 K N 0.870 121.407 120.400 0.229 0.000 2.139 65 K HA 0.464 4.784 4.320 0.000 0.000 0.243 65 K C -0.353 176.420 176.600 0.289 0.000 0.983 65 K CA -0.701 55.719 56.287 0.223 0.000 0.890 65 K CB 1.350 33.913 32.500 0.105 0.000 1.090 65 K HN -0.054 nan 8.250 nan 0.000 0.445 66 R N 3.855 124.427 120.500 0.119 0.000 2.280 66 R HA 0.176 4.516 4.340 0.000 0.000 0.326 66 R C 0.443 176.678 176.300 -0.109 0.000 1.080 66 R CA -0.394 55.621 56.100 -0.142 0.000 1.002 66 R CB 0.401 30.594 30.300 -0.177 0.000 1.136 66 R HN 0.661 nan 8.270 nan 0.000 0.509 67 M N 2.366 121.900 119.600 -0.110 0.000 2.659 67 M HA -0.021 4.460 4.480 0.000 0.000 0.243 67 M C 0.618 176.866 176.300 -0.087 0.000 1.111 67 M CA 0.469 55.726 55.300 -0.070 0.000 1.070 67 M CB -0.792 31.784 32.600 -0.041 0.000 1.525 67 M HN 0.517 nan 8.290 nan 0.000 0.517 68 N N 1.763 120.385 118.700 -0.131 0.000 2.011 68 N HA -0.154 4.587 4.740 0.000 0.000 0.199 68 N C 0.315 175.777 175.510 -0.080 0.000 1.047 68 N CA 1.338 54.318 53.050 -0.116 0.000 0.863 68 N CB -0.067 38.336 38.487 -0.140 0.000 1.056 68 N HN 0.305 nan 8.380 nan 0.000 0.427 69 D N 0.227 120.585 120.400 -0.070 0.000 2.772 69 D HA 0.222 4.862 4.640 0.000 0.000 0.273 69 D C -0.691 175.587 176.300 -0.038 0.000 1.233 69 D CA 0.242 54.212 54.000 -0.050 0.000 0.984 69 D CB 0.314 41.087 40.800 -0.045 0.000 1.000 69 D HN 0.066 nan 8.370 nan 0.000 0.514 70 T N 0.924 115.456 114.554 -0.035 0.000 2.971 70 T HA 0.318 4.668 4.350 0.000 0.000 0.304 70 T C -2.638 172.049 174.700 -0.021 0.000 1.038 70 T CA -1.299 60.786 62.100 -0.025 0.000 1.007 70 T CB 2.596 71.450 68.868 -0.023 0.000 1.055 70 T HN -0.118 nan 8.240 nan 0.000 0.451 71 P HA 0.081 nan 4.420 nan 0.000 0.263 71 P C -1.909 175.384 177.300 -0.012 0.000 1.175 71 P CA -0.855 62.238 63.100 -0.012 0.000 0.761 71 P CB 0.205 31.899 31.700 -0.010 0.000 0.794 72 P HA -0.240 nan 4.420 nan 0.000 0.219 72 P C 0.899 178.192 177.300 -0.011 0.000 1.144 72 P CA 1.879 64.973 63.100 -0.008 0.000 0.806 72 P CB -0.130 31.568 31.700 -0.003 0.000 0.771 73 A N -0.764 122.050 122.820 -0.011 0.000 2.095 73 A HA -0.013 4.307 4.320 0.000 0.000 0.212 73 A C 1.617 179.192 177.584 -0.015 0.000 1.162 73 A CA 0.523 52.552 52.037 -0.013 0.000 0.753 73 A CB -0.454 18.540 19.000 -0.009 0.000 0.840 73 A HN 0.153 nan 8.150 nan 0.000 0.468 74 E N -0.240 119.952 120.200 -0.013 0.000 2.403 74 E HA 0.079 4.430 4.350 0.000 0.000 0.187 74 E C 1.294 177.886 176.600 -0.014 0.000 1.073 74 E CA -0.152 56.240 56.400 -0.013 0.000 0.888 74 E CB 0.148 29.843 29.700 -0.010 0.000 1.035 74 E HN 0.499 nan 8.360 nan 0.000 0.471 75 R N -0.635 119.854 120.500 -0.018 0.000 2.164 75 R HA 0.138 4.478 4.340 0.000 0.000 0.198 75 R C 1.189 177.473 176.300 -0.027 0.000 1.028 75 R CA 0.677 56.766 56.100 -0.018 0.000 1.083 75 R CB 0.654 30.943 30.300 -0.018 0.000 1.026 75 R HN 0.194 nan 8.270 nan 0.000 0.514 76 G N 1.592 110.368 108.800 -0.041 0.000 2.135 76 G HA2 -0.209 3.752 3.960 0.000 0.000 0.183 76 G HA3 -0.209 3.752 3.960 0.000 0.000 0.183 76 G C 0.091 174.932 174.900 -0.099 0.000 1.004 76 G CA 0.033 45.093 45.100 -0.066 0.000 0.677 76 G HN 0.235 nan 8.290 nan 0.000 0.512 77 V N -2.085 117.781 119.914 -0.080 0.000 3.134 77 V HA 0.989 5.109 4.120 0.000 0.000 0.313 77 V C 0.833 176.865 176.094 -0.102 0.000 1.069 77 V CA -0.175 62.071 62.300 -0.092 0.000 1.048 77 V CB 2.036 33.831 31.823 -0.046 0.000 1.119 77 V HN 1.392 nan 8.190 nan 0.000 0.461 78 G N 1.940 110.686 108.800 -0.091 0.000 4.566 78 G HA2 0.350 4.310 3.960 0.000 0.000 0.276 78 G HA3 0.350 4.310 3.960 0.000 0.000 0.276 78 G C -0.092 174.843 174.900 0.059 0.000 1.248 78 G CA -0.619 44.463 45.100 -0.031 0.000 0.858 78 G HN 0.497 nan 8.290 nan 0.000 0.549 79 M N 1.516 121.134 119.600 0.029 0.000 2.286 79 M HA 0.158 4.638 4.480 0.000 0.000 0.365 79 M C 0.116 176.444 176.300 0.047 0.000 1.443 79 M CA 0.825 56.144 55.300 0.032 0.000 0.951 79 M CB 0.599 33.210 32.600 0.018 0.000 1.961 79 M HN 0.286 nan 8.290 nan 0.000 0.468 152 P HA 0.193 nan 4.420 nan 0.000 0.272 152 P C 0.434 177.512 177.300 -0.369 0.000 1.230 152 P CA -0.256 62.625 63.100 -0.364 0.000 0.788 152 P CB 1.391 32.775 31.700 -0.526 0.000 0.949 153 S N -0.313 115.245 115.700 -0.238 0.000 2.395 153 S HA 0.040 4.511 4.470 0.000 0.000 0.225 153 S C 1.095 175.594 174.600 -0.167 0.000 1.027 153 S CA 0.591 58.699 58.200 -0.154 0.000 0.965 153 S CB -0.350 62.800 63.200 -0.084 0.000 0.812 153 S HN 0.610 nan 8.310 nan 0.000 0.482 154 V N -1.155 118.627 119.914 -0.220 0.000 2.709 154 V HA 0.746 4.867 4.120 0.000 0.000 0.308 154 V C -1.350 174.596 176.094 -0.247 0.000 1.062 154 V CA -1.196 61.011 62.300 -0.155 0.000 0.901 154 V CB 1.252 33.037 31.823 -0.064 0.000 1.003 154 V HN 0.079 nan 8.190 nan 0.000 0.425 155 F N 4.204 124.120 119.950 -0.056 0.000 2.443 155 F HA 0.765 5.292 4.527 0.000 0.000 0.335 155 F C 0.008 175.743 175.800 -0.108 0.000 1.104 155 F CA -0.894 57.063 58.000 -0.071 0.000 1.013 155 F CB 1.920 40.876 39.000 -0.073 0.000 1.136 155 F HN 0.423 nan 8.300 nan 0.000 0.470 156 L N 5.554 126.857 121.223 0.133 0.000 2.343 156 L HA 0.543 4.883 4.340 0.000 0.000 0.278 156 L C -1.362 175.500 176.870 -0.014 0.000 0.996 156 L CA -0.795 54.047 54.840 0.003 0.000 0.831 156 L CB 1.471 43.520 42.059 -0.016 0.000 1.232 156 L HN 0.355 nan 8.230 nan 0.000 0.413 157 L N 3.255 124.419 121.223 -0.099 0.000 2.362 157 L HA 0.497 4.837 4.340 0.000 0.000 0.275 157 L C -0.372 176.333 176.870 -0.276 0.000 0.998 157 L CA -0.106 54.632 54.840 -0.171 0.000 0.820 157 L CB 1.872 43.815 42.059 -0.195 0.000 1.270 157 L HN 0.386 nan 8.230 nan 0.000 0.415 158 D N 3.802 124.076 120.400 -0.211 0.000 2.464 158 D HA 0.187 4.827 4.640 0.000 0.000 0.243 158 D C -0.444 175.744 176.300 -0.187 0.000 1.104 158 D CA -0.217 53.674 54.000 -0.182 0.000 0.883 158 D CB 0.670 41.423 40.800 -0.078 0.000 1.050 158 D HN 0.619 nan 8.370 nan 0.000 0.524 159 E N 2.280 122.313 120.200 -0.279 0.000 2.273 159 E HA -0.165 4.185 4.350 0.000 0.000 0.177 159 E C -1.704 174.808 176.600 -0.147 0.000 1.511 159 E CA -0.072 56.205 56.400 -0.205 0.000 0.675 159 E CB -0.092 29.558 29.700 -0.085 0.000 1.094 159 E HN 0.483 nan 8.360 nan 0.000 0.348 160 P HA -0.065 nan 4.420 nan 0.000 0.230 160 P C 1.020 178.313 177.300 -0.012 0.000 1.168 160 P CA 0.743 63.799 63.100 -0.074 0.000 0.793 160 P CB 0.277 31.938 31.700 -0.065 0.000 0.851 161 L N -0.867 120.362 121.223 0.010 0.000 2.640 161 L HA 0.233 4.574 4.340 0.000 0.000 0.230 161 L C 2.348 179.228 176.870 0.018 0.000 1.123 161 L CA 0.211 55.071 54.840 0.033 0.000 0.900 161 L CB -0.554 41.548 42.059 0.071 0.000 1.146 161 L HN -0.086 nan 8.230 nan 0.000 0.484 162 S N 0.714 116.415 115.700 0.002 0.000 2.507 162 S HA -0.073 4.398 4.470 0.000 0.000 0.235 162 S C 1.222 175.845 174.600 0.038 0.000 0.988 162 S CA 1.022 59.238 58.200 0.026 0.000 0.944 162 S CB -0.386 62.837 63.200 0.040 0.000 0.762 162 S HN 0.566 nan 8.310 nan 0.000 0.526 163 N N 0.300 119.014 118.700 0.023 0.000 2.276 163 N HA 0.288 5.029 4.740 0.000 0.000 0.212 163 N C -0.741 174.780 175.510 0.019 0.000 1.127 163 N CA -0.120 52.943 53.050 0.021 0.000 0.834 163 N CB 0.405 38.900 38.487 0.014 0.000 1.014 163 N HN 0.323 nan 8.380 nan 0.000 0.491 164 L N -0.093 121.143 121.223 0.021 0.000 2.319 164 L HA 0.409 4.749 4.340 0.000 0.000 0.267 164 L C 0.097 176.978 176.870 0.017 0.000 1.011 164 L CA -1.092 53.759 54.840 0.017 0.000 0.818 164 L CB 1.400 43.469 42.059 0.017 0.000 1.316 164 L HN 0.024 nan 8.230 nan 0.000 0.432 165 D N 0.199 120.607 120.400 0.012 0.000 2.377 165 D HA 0.169 4.810 4.640 0.000 0.000 0.245 165 D C 0.741 177.046 176.300 0.009 0.000 1.196 165 D CA 0.079 54.085 54.000 0.010 0.000 0.962 165 D CB 1.255 42.059 40.800 0.006 0.000 1.127 165 D HN 0.662 nan 8.370 nan 0.000 0.471 166 A N 1.181 124.005 122.820 0.006 0.000 1.859 166 A HA -0.261 4.060 4.320 0.000 0.000 0.218 166 A C 2.106 179.690 177.584 -0.001 0.000 1.242 166 A CA 3.162 55.201 52.037 0.003 0.000 0.661 166 A CB -1.258 17.742 19.000 -0.001 0.000 0.842 166 A HN 0.664 nan 8.150 nan 0.000 0.455 167 A N -1.317 121.501 122.820 -0.003 0.000 1.940 167 A HA -0.052 4.268 4.320 0.000 0.000 0.219 167 A C 2.116 179.698 177.584 -0.004 0.000 1.176 167 A CA 1.702 53.736 52.037 -0.005 0.000 0.631 167 A CB -0.528 18.468 19.000 -0.006 0.000 0.814 167 A HN 0.474 nan 8.150 nan 0.000 0.446 168 L N -0.766 120.457 121.223 -0.000 0.000 2.131 168 L HA -0.107 4.233 4.340 0.000 0.000 0.210 168 L C 2.570 179.442 176.870 0.004 0.000 1.092 168 L CA 2.014 56.855 54.840 0.002 0.000 0.759 168 L CB -0.920 41.142 42.059 0.005 0.000 0.903 168 L HN 0.541 nan 8.230 nan 0.000 0.435 169 R N -0.913 119.590 120.500 0.006 0.000 2.236 169 R HA -0.052 4.288 4.340 0.000 0.000 0.208 169 R C 2.071 178.371 176.300 -0.000 0.000 1.036 169 R CA 0.413 56.518 56.100 0.009 0.000 1.001 169 R CB 0.291 30.599 30.300 0.013 0.000 0.896 169 R HN 0.123 nan 8.270 nan 0.000 0.464 170 V N 0.904 120.813 119.914 -0.008 0.000 2.302 170 V HA -0.174 3.946 4.120 0.000 0.000 0.243 170 V C 1.861 177.943 176.094 -0.021 0.000 1.036 170 V CA 1.553 63.843 62.300 -0.018 0.000 1.020 170 V CB -0.235 31.577 31.823 -0.019 0.000 0.657 170 V HN 0.399 nan 8.190 nan 0.000 0.453 171 Q N -0.982 118.810 119.800 -0.015 0.000 2.488 171 Q HA -0.118 4.222 4.340 0.000 0.000 0.211 171 Q C 1.891 177.884 176.000 -0.012 0.000 0.967 171 Q CA 0.980 56.774 55.803 -0.015 0.000 0.926 171 Q CB -0.190 28.542 28.738 -0.010 0.000 0.992 171 Q HN 0.477 nan 8.270 nan 0.000 0.506 172 M N 0.447 120.043 119.600 -0.007 0.000 2.248 172 M HA -0.002 4.478 4.480 0.000 0.000 0.265 172 M C 1.646 177.942 176.300 -0.006 0.000 1.079 172 M CA 1.541 56.843 55.300 0.003 0.000 1.150 172 M CB 0.216 32.826 32.600 0.017 0.000 1.366 172 M HN -0.085 nan 8.290 nan 0.000 0.433 173 R N -0.415 120.072 120.500 -0.023 0.000 2.148 173 R HA -0.026 4.314 4.340 0.000 0.000 0.227 173 R C 1.812 178.062 176.300 -0.082 0.000 1.103 173 R CA 1.014 57.075 56.100 -0.064 0.000 0.983 173 R CB -0.429 29.824 30.300 -0.078 0.000 0.874 173 R HN 0.312 nan 8.270 nan 0.000 0.451 174 I N 0.636 121.172 120.570 -0.057 0.000 2.439 174 I HA -0.124 4.046 4.170 0.000 0.000 0.251 174 I C 1.700 177.794 176.117 -0.039 0.000 1.139 174 I CA 1.304 62.572 61.300 -0.054 0.000 1.438 174 I CB -0.589 37.387 38.000 -0.040 0.000 1.085 174 I HN 0.064 nan 8.210 nan 0.000 0.427 175 E N 0.623 120.809 120.200 -0.024 0.000 2.170 175 E HA -0.027 4.323 4.350 0.000 0.000 0.191 175 E C 2.225 178.826 176.600 0.000 0.000 0.981 175 E CA 0.500 56.894 56.400 -0.009 0.000 0.830 175 E CB -0.030 29.668 29.700 -0.003 0.000 0.775 175 E HN 0.185 nan 8.360 nan 0.000 0.470 176 I N 0.314 120.883 120.570 -0.002 0.000 2.226 176 I HA -0.222 3.948 4.170 0.000 0.000 0.245 176 I C 2.326 178.465 176.117 0.036 0.000 1.100 176 I CA 1.184 62.500 61.300 0.027 0.000 1.374 176 I CB -1.287 36.729 38.000 0.027 0.000 1.057 176 I HN 0.108 nan 8.210 nan 0.000 0.413 177 S N 0.859 116.527 115.700 -0.052 0.000 2.370 177 S HA -0.187 4.283 4.470 0.000 0.000 0.226 177 S C 2.135 176.754 174.600 0.032 0.000 1.033 177 S CA 1.320 59.470 58.200 -0.082 0.000 1.011 177 S CB -0.123 62.987 63.200 -0.150 0.000 0.852 177 S HN 0.402 nan 8.310 nan 0.000 0.457 178 R N 0.195 120.706 120.500 0.018 0.000 2.235 178 R HA 0.163 4.504 4.340 0.000 0.000 0.213 178 R C 2.114 178.444 176.300 0.049 0.000 1.059 178 R CA 0.807 56.925 56.100 0.029 0.000 0.997 178 R CB -0.306 29.998 30.300 0.007 0.000 0.884 178 R HN 0.424 nan 8.270 nan 0.000 0.462 179 L N 0.450 121.712 121.223 0.065 0.000 2.599 179 L HA -0.043 4.298 4.340 0.000 0.000 0.230 179 L C 1.887 178.822 176.870 0.108 0.000 1.141 179 L CA 0.868 55.744 54.840 0.060 0.000 0.877 179 L CB -0.085 41.996 42.059 0.036 0.000 1.009 179 L HN 0.258 nan 8.230 nan 0.000 0.447 180 H N -1.151 117.956 119.070 0.061 0.000 2.657 180 H HA 0.081 4.638 4.556 0.001 0.000 0.262 180 H C 1.126 176.507 175.328 0.088 0.000 0.965 180 H CA -0.116 55.995 56.048 0.105 0.000 1.184 180 H CB 0.573 30.488 29.762 0.254 0.000 1.443 180 H HN 0.107 nan 8.280 nan 0.000 0.462 181 K N 1.470 121.913 120.400 0.072 0.000 2.585 181 K HA -0.088 4.232 4.320 0.000 0.000 0.194 181 K C 1.712 178.279 176.600 -0.055 0.000 1.037 181 K CA 0.493 56.780 56.287 0.001 0.000 0.964 181 K CB 0.252 32.789 32.500 0.061 0.000 0.787 181 K HN 0.380 nan 8.250 nan 0.000 0.488 182 R N -0.175 120.283 120.500 -0.069 0.000 2.306 182 R HA 0.014 4.354 4.340 0.000 0.000 0.183 182 R C 2.018 178.285 176.300 -0.056 0.000 0.937 182 R CA 0.182 56.255 56.100 -0.045 0.000 1.118 182 R CB -0.077 30.214 30.300 -0.015 0.000 1.224 182 R HN 0.033 nan 8.270 nan 0.000 0.597 183 L N -0.990 120.198 121.223 -0.058 0.000 1.989 183 L HA 0.293 4.633 4.340 0.000 0.000 0.211 183 L C 1.398 178.238 176.870 -0.049 0.000 1.071 183 L CA 1.943 56.767 54.840 -0.028 0.000 0.749 183 L CB -1.202 40.869 42.059 0.020 0.000 0.890 183 L HN 0.383 nan 8.230 nan 0.000 0.431 184 G N -0.873 107.841 108.800 -0.143 0.000 2.140 184 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 184 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 184 G C 0.191 175.080 174.900 -0.018 0.000 1.013 184 G CA -0.093 44.937 45.100 -0.118 0.000 0.705 184 G HN 0.406 nan 8.290 nan 0.000 0.508 185 R N -0.081 120.442 120.500 0.038 0.000 2.543 185 R HA 0.596 4.936 4.340 0.000 0.000 0.268 185 R C 0.111 176.545 176.300 0.222 0.000 1.067 185 R CA -0.201 56.000 56.100 0.168 0.000 1.142 185 R CB 0.514 31.033 30.300 0.366 0.000 1.110 185 R HN 0.157 nan 8.270 nan 0.000 0.549 186 T N 3.005 117.657 114.554 0.163 0.000 2.743 186 T HA 0.446 4.796 4.350 0.000 0.000 0.293 186 T C 0.217 174.970 174.700 0.089 0.000 0.945 186 T CA -0.187 61.989 62.100 0.127 0.000 1.030 186 T CB 0.466 69.379 68.868 0.075 0.000 0.912 186 T HN 0.244 nan 8.240 nan 0.000 0.483 187 M N 4.264 123.837 119.600 -0.044 0.000 2.197 187 M HA 0.476 4.956 4.480 0.000 0.000 0.301 187 M C -0.840 175.270 176.300 -0.317 0.000 0.987 187 M CA -0.558 54.612 55.300 -0.217 0.000 0.921 187 M CB 2.056 34.321 32.600 -0.558 0.000 1.569 187 M HN 0.399 nan 8.290 nan 0.000 0.431 188 I N 3.484 123.920 120.570 -0.224 0.000 2.307 188 I HA 0.267 4.437 4.170 0.000 0.000 0.287 188 I C -1.105 174.840 176.117 -0.287 0.000 1.054 188 I CA -0.512 60.592 61.300 -0.327 0.000 1.218 188 I CB 0.397 38.164 38.000 -0.388 0.000 1.398 188 I HN 0.593 nan 8.210 nan 0.000 0.475 189 Y N 6.708 126.795 120.300 -0.356 0.000 2.341 189 Y HA 0.599 5.150 4.550 0.000 0.000 0.337 189 Y C -0.516 175.319 175.900 -0.109 0.000 1.014 189 Y CA -0.500 57.493 58.100 -0.179 0.000 1.111 189 Y CB 1.284 39.745 38.460 0.002 0.000 1.194 189 Y HN 0.207 nan 8.280 nan 0.000 0.462 190 V N 4.875 124.645 119.914 -0.240 0.000 2.732 190 V HA 0.735 4.855 4.120 0.000 0.000 0.310 190 V C -0.194 175.832 176.094 -0.113 0.000 1.053 190 V CA -0.360 61.900 62.300 -0.068 0.000 0.957 190 V CB 1.861 33.654 31.823 -0.050 0.000 1.018 190 V HN 0.889 nan 8.190 nan 0.000 0.452 191 T N 0.634 115.227 114.554 0.065 0.000 2.774 191 T HA 0.311 4.661 4.350 0.000 0.000 0.325 191 T C -0.328 174.433 174.700 0.101 0.000 1.753 191 T CA 0.034 62.136 62.100 0.003 0.000 1.024 191 T CB 1.044 69.951 68.868 0.065 0.000 1.628 191 T HN 1.029 nan 8.240 nan 0.000 0.497 192 H N 0.482 119.651 119.070 0.164 0.000 2.705 192 H HA 0.468 5.024 4.556 0.000 0.000 0.269 192 H C 0.100 175.532 175.328 0.173 0.000 0.998 192 H CA -0.015 56.159 56.048 0.210 0.000 1.193 192 H CB 0.119 29.976 29.762 0.157 0.000 1.485 192 H HN 0.369 nan 8.280 nan 0.000 0.521 193 D N 1.458 121.870 120.400 0.020 0.000 2.347 193 D HA 0.012 4.652 4.640 0.000 0.000 0.235 193 D C 1.167 177.472 176.300 0.007 0.000 1.149 193 D CA -0.478 53.550 54.000 0.047 0.000 0.850 193 D CB 1.264 42.045 40.800 -0.031 0.000 1.061 193 D HN 0.487 nan 8.370 nan 0.000 0.487 194 Q N 2.355 122.089 119.800 -0.111 0.000 2.439 194 Q HA -0.083 4.258 4.340 0.000 0.000 0.211 194 Q C 1.049 177.008 176.000 -0.067 0.000 0.978 194 Q CA 1.061 56.789 55.803 -0.125 0.000 0.897 194 Q CB -0.279 28.235 28.738 -0.374 0.000 0.956 194 Q HN 0.334 nan 8.270 nan 0.000 0.483 195 V N 0.808 120.683 119.914 -0.065 0.000 2.488 195 V HA -0.170 3.950 4.120 0.000 0.000 0.246 195 V C 2.166 178.231 176.094 -0.048 0.000 1.046 195 V CA 1.910 64.175 62.300 -0.057 0.000 1.053 195 V CB -0.470 31.322 31.823 -0.052 0.000 0.679 195 V HN 0.424 nan 8.190 nan 0.000 0.458 196 E N 0.454 120.639 120.200 -0.026 0.000 2.047 196 E HA -0.176 4.174 4.350 0.000 0.000 0.191 196 E C 2.386 178.957 176.600 -0.049 0.000 0.987 196 E CA 1.257 57.641 56.400 -0.026 0.000 0.799 196 E CB -0.303 29.427 29.700 0.049 0.000 0.752 196 E HN 0.566 nan 8.360 nan 0.000 0.449 197 A N 1.861 124.691 122.820 0.017 0.000 1.859 197 A HA -0.262 4.058 4.320 0.000 0.000 0.218 197 A C 2.190 179.754 177.584 -0.034 0.000 1.209 197 A CA 1.875 53.933 52.037 0.035 0.000 0.639 197 A CB -0.587 18.484 19.000 0.118 0.000 0.835 197 A HN 0.157 nan 8.150 nan 0.000 0.450 198 M N -0.373 119.209 119.600 -0.031 0.000 2.143 198 M HA -0.160 4.320 4.480 0.000 0.000 0.258 198 M C 2.140 178.374 176.300 -0.111 0.000 1.071 198 M CA 2.296 57.561 55.300 -0.059 0.000 1.088 198 M CB -2.018 30.542 32.600 -0.068 0.000 1.360 198 M HN 0.531 nan 8.290 nan 0.000 0.404 199 T N 0.694 115.167 114.554 -0.136 0.000 2.896 199 T HA 0.041 4.391 4.350 0.000 0.000 0.263 199 T C 2.023 176.556 174.700 -0.278 0.000 1.050 199 T CA 0.896 62.890 62.100 -0.177 0.000 1.140 199 T CB -0.005 68.769 68.868 -0.156 0.000 0.877 199 T HN 0.310 nan 8.240 nan 0.000 0.457 200 L N 0.303 121.294 121.223 -0.387 0.000 2.200 200 L HA 0.378 4.719 4.340 0.000 0.000 0.200 200 L C 1.587 177.915 176.870 -0.902 0.000 1.072 200 L CA -0.102 54.293 54.840 -0.742 0.000 0.787 200 L CB -0.579 40.909 42.059 -0.952 0.000 0.957 200 L HN 0.106 nan 8.230 nan 0.000 0.459 201 A N 0.399 122.921 122.820 -0.496 0.000 2.466 201 A HA 0.004 4.325 4.320 0.000 0.000 0.238 201 A C 0.460 177.974 177.584 -0.117 0.000 1.074 201 A CA -0.035 51.873 52.037 -0.215 0.000 0.774 201 A CB 0.160 19.175 19.000 0.026 0.000 1.015 201 A HN 0.253 nan 8.150 nan 0.000 0.498 202 D N -0.201 120.204 120.400 0.008 0.000 2.324 202 D HA 0.091 4.731 4.640 0.000 0.000 0.212 202 D C 0.424 176.766 176.300 0.070 0.000 0.984 202 D CA 1.094 55.120 54.000 0.043 0.000 0.885 202 D CB 0.368 41.228 40.800 0.100 0.000 0.996 202 D HN 0.590 nan 8.370 nan 0.000 0.505 203 K N 0.658 121.118 120.400 0.100 0.000 2.468 203 K HA 0.482 4.802 4.320 0.000 0.000 0.252 203 K C -1.595 175.098 176.600 0.154 0.000 0.932 203 K CA -0.498 55.856 56.287 0.112 0.000 0.794 203 K CB 1.875 34.434 32.500 0.097 0.000 1.241 203 K HN -0.210 nan 8.250 nan 0.000 0.428 204 I N 4.088 124.750 120.570 0.153 0.000 2.406 204 I HA 0.265 4.436 4.170 0.000 0.000 0.290 204 I C -0.637 175.594 176.117 0.189 0.000 0.999 204 I CA -1.122 60.293 61.300 0.192 0.000 1.124 204 I CB 2.030 40.133 38.000 0.171 0.000 1.289 204 I HN 0.367 nan 8.210 nan 0.000 0.441 205 V N 7.554 127.603 119.914 0.225 0.000 2.334 205 V HA 0.510 4.630 4.120 0.000 0.000 0.281 205 V C -0.554 175.597 176.094 0.095 0.000 1.016 205 V CA -0.344 62.023 62.300 0.111 0.000 0.832 205 V CB 1.586 33.401 31.823 -0.013 0.000 0.999 205 V HN 0.422 nan 8.190 nan 0.000 0.439 206 V N 7.998 127.970 119.914 0.096 0.000 2.461 206 V HA 0.436 4.556 4.120 0.000 0.000 0.275 206 V C 0.292 176.383 176.094 -0.006 0.000 1.047 206 V CA -0.272 62.090 62.300 0.104 0.000 0.955 206 V CB 1.117 33.056 31.823 0.195 0.000 0.988 206 V HN 0.810 nan 8.190 nan 0.000 0.471 207 L N 4.172 125.357 121.223 -0.063 0.000 2.334 207 L HA 0.695 5.036 4.340 0.000 0.000 0.273 207 L C -0.775 175.932 176.870 -0.272 0.000 1.013 207 L CA -0.487 54.258 54.840 -0.158 0.000 0.816 207 L CB 1.965 43.942 42.059 -0.136 0.000 1.278 207 L HN 0.620 nan 8.230 nan 0.000 0.431 208 D N 1.997 122.143 120.400 -0.423 0.000 2.602 208 D HA 0.505 5.145 4.640 0.000 0.000 0.245 208 D C 0.078 176.140 176.300 -0.396 0.000 1.325 208 D CA 0.097 53.696 54.000 -0.669 0.000 0.952 208 D CB 1.665 41.516 40.800 -1.583 0.000 1.317 208 D HN 0.758 nan 8.370 nan 0.000 0.577 209 A N 3.024 125.695 122.820 -0.249 0.000 2.783 209 A HA 0.129 4.449 4.320 0.000 0.000 0.292 209 A C 1.614 179.124 177.584 -0.122 0.000 1.495 209 A CA 1.832 53.776 52.037 -0.153 0.000 0.787 209 A CB -2.066 16.839 19.000 -0.157 0.000 1.017 209 A HN 1.940 nan 8.150 nan 0.000 0.516 210 G N -1.900 106.831 108.800 -0.115 0.000 2.176 210 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 210 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 210 G C 0.097 174.933 174.900 -0.108 0.000 0.979 210 G CA 1.170 46.219 45.100 -0.085 0.000 0.641 210 G HN 2.232 nan 8.290 nan 0.000 0.530 211 R N -0.566 119.844 120.500 -0.150 0.000 2.732 211 R HA 0.751 5.091 4.340 0.000 0.000 0.278 211 R C -0.556 175.648 176.300 -0.161 0.000 0.976 211 R CA -0.919 55.096 56.100 -0.141 0.000 0.963 211 R CB 2.033 32.249 30.300 -0.140 0.000 1.150 211 R HN 0.130 nan 8.270 nan 0.000 0.478 212 V N 2.879 122.717 119.914 -0.126 0.000 2.389 212 V HA 0.169 4.289 4.120 0.000 0.000 0.264 212 V C 1.088 177.135 176.094 -0.079 0.000 1.049 212 V CA 0.368 62.601 62.300 -0.112 0.000 0.932 212 V CB 0.590 32.356 31.823 -0.094 0.000 1.011 212 V HN 1.049 nan 8.190 nan 0.000 0.475 213 A N 4.557 127.333 122.820 -0.073 0.000 2.021 213 A HA 0.135 4.455 4.320 0.000 0.000 0.216 213 A C 0.845 178.465 177.584 0.060 0.000 1.163 213 A CA 0.675 52.701 52.037 -0.018 0.000 0.676 213 A CB 0.134 19.134 19.000 0.000 0.000 0.818 213 A HN 0.749 nan 8.150 nan 0.000 0.453 214 Q N -1.350 118.490 119.800 0.066 0.000 2.616 214 Q HA 0.452 4.792 4.340 0.000 0.000 0.254 214 Q C -2.292 173.760 176.000 0.086 0.000 0.975 214 Q CA -0.402 55.457 55.803 0.093 0.000 0.976 214 Q CB 1.714 30.538 28.738 0.145 0.000 1.594 214 Q HN 0.088 nan 8.270 nan 0.000 0.425 215 V N 1.865 121.827 119.914 0.080 0.000 2.628 215 V HA 1.020 5.140 4.120 0.000 0.000 0.306 215 V C 0.344 176.497 176.094 0.098 0.000 1.045 215 V CA 0.412 62.760 62.300 0.080 0.000 0.905 215 V CB 1.585 33.440 31.823 0.054 0.000 0.997 215 V HN 0.960 nan 8.190 nan 0.000 0.436 216 G N 3.200 112.065 108.800 0.108 0.000 2.320 216 G HA2 0.246 4.207 3.960 0.000 0.000 0.297 216 G HA3 0.246 4.207 3.960 0.000 0.000 0.297 216 G C -1.604 173.366 174.900 0.118 0.000 1.344 216 G CA -1.039 44.130 45.100 0.114 0.000 0.851 216 G HN 0.542 nan 8.290 nan 0.000 0.567 217 K N 0.808 121.279 120.400 0.118 0.000 2.154 217 K HA 0.321 4.641 4.320 0.000 0.000 0.264 217 K C -1.649 175.018 176.600 0.112 0.000 1.008 217 K CA -1.410 54.940 56.287 0.104 0.000 0.937 217 K CB 1.631 34.191 32.500 0.100 0.000 1.002 217 K HN 0.053 nan 8.250 nan 0.000 0.469 218 P HA -0.234 nan 4.420 nan 0.000 0.217 218 P C 0.986 178.336 177.300 0.083 0.000 1.162 218 P CA 1.529 64.667 63.100 0.063 0.000 0.901 218 P CB 0.134 31.835 31.700 0.001 0.000 0.793 219 L N -1.111 120.158 121.223 0.077 0.000 2.291 219 L HA -0.132 4.209 4.340 0.000 0.000 0.214 219 L C 2.278 179.285 176.870 0.228 0.000 1.120 219 L CA 1.245 56.148 54.840 0.104 0.000 0.799 219 L CB -0.732 41.414 42.059 0.145 0.000 0.925 219 L HN 0.076 nan 8.230 nan 0.000 0.446 220 E N -0.090 120.258 120.200 0.246 0.000 2.072 220 E HA -0.182 4.168 4.350 0.000 0.000 0.190 220 E C 2.127 178.911 176.600 0.306 0.000 0.982 220 E CA 0.785 57.390 56.400 0.341 0.000 0.803 220 E CB 0.014 29.878 29.700 0.274 0.000 0.755 220 E HN 0.258 nan 8.360 nan 0.000 0.453 221 L N -0.004 121.357 121.223 0.231 0.000 2.093 221 L HA -0.163 4.177 4.340 0.000 0.000 0.208 221 L C 2.251 179.233 176.870 0.187 0.000 1.085 221 L CA 1.552 56.520 54.840 0.213 0.000 0.755 221 L CB -0.798 41.375 42.059 0.190 0.000 0.904 221 L HN 0.186 nan 8.230 nan 0.000 0.435 222 Y N -0.809 119.496 120.300 0.009 0.000 2.184 222 Y HA -0.217 4.333 4.550 0.001 0.000 0.290 222 Y C 2.798 178.648 175.900 -0.084 0.000 1.129 222 Y CA 1.733 59.777 58.100 -0.093 0.000 1.144 222 Y CB -0.059 38.256 38.460 -0.242 0.000 0.995 222 Y HN 0.230 nan 8.280 nan 0.000 0.513 223 H N -1.879 117.246 119.070 0.091 0.000 2.448 223 H HA 0.031 4.587 4.556 0.000 0.000 0.292 223 H C -0.150 174.906 175.328 -0.453 0.000 1.035 223 H CA 1.122 57.006 56.048 -0.273 0.000 1.349 223 H CB -0.097 29.281 29.762 -0.640 0.000 1.425 223 H HN 0.320 nan 8.280 nan 0.000 0.539 224 Y N 1.297 121.794 120.300 0.327 0.000 2.495 224 Y HA 0.269 4.820 4.550 0.000 0.000 0.362 224 Y C -2.248 173.801 175.900 0.248 0.000 0.956 224 Y CA -3.293 54.954 58.100 0.245 0.000 1.127 224 Y CB 0.432 38.998 38.460 0.175 0.000 1.173 224 Y HN 0.029 nan 8.280 nan 0.000 0.639 225 P HA 0.046 nan 4.420 nan 0.000 0.268 225 P C 0.592 178.119 177.300 0.377 0.000 1.204 225 P CA 0.383 63.690 63.100 0.345 0.000 0.768 225 P CB 1.860 33.753 31.700 0.321 0.000 0.842 226 A N 3.191 126.191 122.820 0.301 0.000 2.119 226 A HA -0.034 4.286 4.320 0.000 0.000 0.217 226 A C 0.611 178.375 177.584 0.301 0.000 1.153 226 A CA 1.397 53.589 52.037 0.258 0.000 0.692 226 A CB -0.658 18.454 19.000 0.187 0.000 0.799 226 A HN 0.730 nan 8.150 nan 0.000 0.458 227 D N -4.805 115.808 120.400 0.355 0.000 2.692 227 D HA 0.196 4.836 4.640 0.000 0.000 0.290 227 D C 0.527 176.886 176.300 0.097 0.000 1.281 227 D CA -0.805 53.393 54.000 0.330 0.000 0.804 227 D CB 0.191 41.105 40.800 0.190 0.000 1.331 227 D HN -0.213 nan 8.370 nan 0.000 0.432 228 R N -0.428 119.878 120.500 -0.324 0.000 2.103 228 R HA -0.133 4.207 4.340 0.000 0.000 0.242 228 R C 1.825 177.923 176.300 -0.336 0.000 1.142 228 R CA 1.436 57.050 56.100 -0.811 0.000 0.960 228 R CB -0.716 29.119 30.300 -0.774 0.000 0.858 228 R HN 0.575 nan 8.270 nan 0.000 0.439 229 F N 0.878 120.702 119.950 -0.209 0.000 2.069 229 F HA -0.250 4.277 4.527 0.000 0.000 0.298 229 F C 2.180 177.984 175.800 0.008 0.000 1.113 229 F CA 1.750 59.690 58.000 -0.100 0.000 1.214 229 F CB -0.442 38.505 39.000 -0.089 0.000 0.978 229 F HN -0.223 nan 8.300 nan 0.000 0.474 230 V N 0.542 120.527 119.914 0.119 0.000 2.427 230 V HA -0.243 3.877 4.120 0.000 0.000 0.248 230 V C 2.700 178.828 176.094 0.057 0.000 1.051 230 V CA 1.570 63.936 62.300 0.110 0.000 1.048 230 V CB -1.660 30.308 31.823 0.242 0.000 0.666 230 V HN 0.510 nan 8.190 nan 0.000 0.456 231 A N 0.563 123.416 122.820 0.056 0.000 2.015 231 A HA -0.006 4.314 4.320 0.000 0.000 0.219 231 A C 2.271 179.881 177.584 0.044 0.000 1.163 231 A CA 1.721 53.795 52.037 0.062 0.000 0.646 231 A CB -0.743 18.364 19.000 0.178 0.000 0.806 231 A HN 0.547 nan 8.150 nan 0.000 0.448 232 G N -2.749 106.082 108.800 0.051 0.000 2.838 232 G HA2 0.125 4.086 3.960 0.000 0.000 0.210 232 G HA3 0.125 4.086 3.960 0.000 0.000 0.210 232 G C 1.132 176.007 174.900 -0.041 0.000 1.153 232 G CA 0.604 45.749 45.100 0.076 0.000 0.778 232 G HN 0.418 nan 8.290 nan 0.000 0.539 233 F N 0.622 120.397 119.950 -0.293 0.000 2.387 233 F HA 0.438 4.966 4.527 0.000 0.000 0.294 233 F C 0.432 176.155 175.800 -0.127 0.000 1.093 233 F CA -0.543 57.284 58.000 -0.289 0.000 1.420 233 F CB 0.380 39.080 39.000 -0.500 0.000 1.086 233 F HN -0.160 nan 8.300 nan 0.000 0.531 234 I N 0.717 121.258 120.570 -0.050 0.000 2.321 234 I HA 0.550 4.720 4.170 0.000 0.000 0.291 234 I C 0.127 176.201 176.117 -0.072 0.000 0.998 234 I CA -0.310 60.959 61.300 -0.052 0.000 1.227 234 I CB 0.969 39.014 38.000 0.076 0.000 1.368 234 I HN 0.206 nan 8.210 nan 0.000 0.466 235 G N 3.441 112.201 108.800 -0.068 0.000 3.400 235 G HA2 -0.081 3.879 3.960 0.000 0.000 0.679 235 G HA3 -0.081 3.879 3.960 0.000 0.000 0.679 235 G C 0.125 174.963 174.900 -0.104 0.000 1.239 235 G CA -0.167 44.907 45.100 -0.044 0.000 1.049 235 G HN 0.595 nan 8.290 nan 0.000 0.539 236 S N 1.748 117.395 115.700 -0.088 0.000 2.482 236 S HA -0.025 4.445 4.470 0.000 0.000 0.226 236 S C -0.845 173.697 174.600 -0.098 0.000 1.048 236 S CA 1.944 60.086 58.200 -0.096 0.000 1.158 236 S CB -0.473 62.681 63.200 -0.076 0.000 1.130 236 S HN 0.598 nan 8.310 nan 0.000 0.413 237 P HA 0.230 nan 4.420 nan 0.000 0.279 237 P C -0.850 176.371 177.300 -0.131 0.000 1.318 237 P CA -0.073 62.968 63.100 -0.099 0.000 0.819 237 P CB 0.354 31.992 31.700 -0.103 0.000 0.927 238 K N 4.405 124.732 120.400 -0.122 0.000 2.579 238 K HA -0.120 4.200 4.320 0.000 0.000 0.277 238 K C 0.432 176.893 176.600 -0.231 0.000 0.985 238 K CA 0.125 56.326 56.287 -0.144 0.000 1.088 238 K CB 0.190 32.643 32.500 -0.078 0.000 0.836 238 K HN 0.432 nan 8.250 nan 0.000 0.487 239 M N 3.864 123.268 119.600 -0.326 0.000 2.246 239 M HA -0.113 4.368 4.480 0.000 0.000 0.327 239 M C -0.634 175.234 176.300 -0.720 0.000 1.090 239 M CA 0.831 55.817 55.300 -0.523 0.000 1.087 239 M CB 0.247 32.456 32.600 -0.653 0.000 1.587 239 M HN 0.594 nan 8.290 nan 0.000 0.444 240 N N 3.419 121.784 118.700 -0.558 0.000 2.499 240 N HA 0.402 5.142 4.740 0.000 0.000 0.281 240 N C -1.792 173.384 175.510 -0.556 0.000 1.098 240 N CA -0.165 52.631 53.050 -0.423 0.000 0.979 240 N CB 0.739 39.120 38.487 -0.177 0.000 1.121 240 N HN 0.349 nan 8.380 nan 0.000 0.466 241 F N 2.012 121.970 119.950 0.014 0.000 2.449 241 F HA 0.434 4.961 4.527 0.000 0.000 0.342 241 F C -0.334 175.492 175.800 0.042 0.000 1.127 241 F CA -0.776 57.248 58.000 0.041 0.000 0.975 241 F CB 0.834 39.837 39.000 0.006 0.000 1.146 241 F HN 0.083 nan 8.300 nan 0.000 0.444 242 L N 5.534 126.891 121.223 0.223 0.000 2.341 242 L HA 0.552 4.893 4.340 0.000 0.000 0.278 242 L C -2.507 174.444 176.870 0.135 0.000 1.005 242 L CA -2.191 52.733 54.840 0.139 0.000 0.818 242 L CB 2.066 44.178 42.059 0.088 0.000 1.259 242 L HN 0.296 nan 8.230 nan 0.000 0.418 243 P HA 0.210 nan 4.420 nan 0.000 0.282 243 P C -0.843 176.490 177.300 0.054 0.000 1.262 243 P CA -0.174 62.971 63.100 0.075 0.000 0.773 243 P CB 1.672 33.404 31.700 0.054 0.000 0.879 244 V N 0.439 120.383 119.914 0.050 0.000 3.102 244 V HA 0.655 4.775 4.120 0.000 0.000 0.312 244 V C -0.603 175.496 176.094 0.010 0.000 1.135 244 V CA -1.250 61.064 62.300 0.023 0.000 1.022 244 V CB 2.521 34.356 31.823 0.019 0.000 1.056 244 V HN 0.405 nan 8.190 nan 0.000 0.436 245 K N 1.548 121.940 120.400 -0.012 0.000 2.358 245 K HA 0.658 4.978 4.320 0.000 0.000 0.260 245 K C -0.971 175.601 176.600 -0.047 0.000 0.956 245 K CA -0.714 55.560 56.287 -0.021 0.000 0.834 245 K CB 2.026 34.513 32.500 -0.021 0.000 1.102 245 K HN 0.949 nan 8.250 nan 0.000 0.431 246 V N 4.897 124.785 119.914 -0.044 0.000 2.521 246 V HA 0.085 4.205 4.120 0.000 0.000 0.286 246 V C 0.702 176.743 176.094 -0.088 0.000 1.034 246 V CA 0.885 63.141 62.300 -0.075 0.000 1.045 246 V CB 0.906 32.699 31.823 -0.049 0.000 0.974 246 V HN 1.024 nan 8.190 nan 0.000 0.480 247 T N 3.383 117.850 114.554 -0.145 0.000 3.023 247 T HA 0.696 5.046 4.350 0.000 0.000 0.253 247 T C 0.376 174.989 174.700 -0.145 0.000 1.038 247 T CA 0.383 62.401 62.100 -0.137 0.000 0.962 247 T CB 0.320 69.093 68.868 -0.160 0.000 1.018 247 T HN 1.659 nan 8.240 nan 0.000 0.521 248 A N 1.014 123.719 122.820 -0.193 0.000 2.583 248 A HA 0.677 4.997 4.320 0.000 0.000 0.292 248 A C -0.575 176.990 177.584 -0.031 0.000 1.045 248 A CA -0.595 51.379 52.037 -0.106 0.000 0.672 248 A CB 0.928 19.854 19.000 -0.123 0.000 1.283 248 A HN 0.640 nan 8.150 nan 0.000 0.419 249 T N -1.271 113.375 114.554 0.155 0.000 2.903 249 T HA 0.995 5.345 4.350 0.000 0.000 0.299 249 T C -0.237 174.627 174.700 0.272 0.000 1.093 249 T CA 0.007 62.237 62.100 0.217 0.000 1.002 249 T CB 1.653 70.587 68.868 0.110 0.000 1.127 249 T HN 2.444 nan 8.240 nan 0.000 0.488 250 A N 1.491 124.452 122.820 0.236 0.000 2.552 250 A HA 0.775 5.096 4.320 0.000 0.000 0.288 250 A C -1.124 176.500 177.584 0.068 0.000 1.193 250 A CA -1.027 51.076 52.037 0.109 0.000 0.713 250 A CB 1.057 20.060 19.000 0.006 0.000 1.305 250 A HN 0.796 nan 8.150 nan 0.000 0.424 251 I N 2.070 122.653 120.570 0.021 0.000 2.337 251 I HA 0.228 4.399 4.170 0.000 0.000 0.291 251 I C -0.364 175.759 176.117 0.010 0.000 1.046 251 I CA 0.750 62.060 61.300 0.016 0.000 1.324 251 I CB -0.125 37.876 38.000 0.002 0.000 1.409 251 I HN 0.711 nan 8.210 nan 0.000 0.494 252 D N 4.693 125.107 120.400 0.024 0.000 2.809 252 D HA -0.196 4.444 4.640 0.000 0.000 0.234 252 D C 0.123 176.445 176.300 0.035 0.000 1.111 252 D CA 0.684 54.696 54.000 0.021 0.000 0.726 252 D CB -0.786 40.014 40.800 0.001 0.000 1.089 252 D HN 0.753 nan 8.370 nan 0.000 0.436 253 Q N -0.728 119.123 119.800 0.085 0.000 2.599 253 Q HA 0.370 4.710 4.340 0.000 0.000 0.248 253 Q C -2.137 174.066 176.000 0.339 0.000 0.964 253 Q CA -0.545 55.361 55.803 0.171 0.000 1.011 253 Q CB 1.749 30.520 28.738 0.054 0.000 1.592 253 Q HN 0.002 nan 8.270 nan 0.000 0.443 254 V N 3.391 123.513 119.914 0.346 0.000 2.531 254 V HA 0.430 4.550 4.120 0.000 0.000 0.301 254 V C -0.621 175.479 176.094 0.009 0.000 1.034 254 V CA -0.659 61.764 62.300 0.205 0.000 0.865 254 V CB 1.819 33.684 31.823 0.070 0.000 0.995 254 V HN 0.736 nan 8.190 nan 0.000 0.424 255 Q N 3.325 122.833 119.800 -0.487 0.000 2.241 255 Q HA 0.756 5.096 4.340 0.000 0.000 0.254 255 Q C -1.041 174.682 176.000 -0.462 0.000 0.917 255 Q CA -0.453 54.799 55.803 -0.918 0.000 0.919 255 Q CB 2.041 29.556 28.738 -2.039 0.000 1.237 255 Q HN 0.804 nan 8.270 nan 0.000 0.434 256 V N 0.539 120.255 119.914 -0.329 0.000 3.040 256 V HA 0.676 4.797 4.120 0.000 0.000 0.312 256 V C -1.136 174.861 176.094 -0.161 0.000 1.115 256 V CA -1.037 61.150 62.300 -0.189 0.000 0.998 256 V CB 1.809 33.571 31.823 -0.101 0.000 1.042 256 V HN 0.941 nan 8.190 nan 0.000 0.433 257 E N 3.422 123.556 120.200 -0.110 0.000 2.191 257 E HA 0.704 5.054 4.350 0.000 0.000 0.274 257 E C -1.009 175.562 176.600 -0.047 0.000 0.948 257 E CA -0.949 55.401 56.400 -0.082 0.000 0.802 257 E CB 2.055 31.712 29.700 -0.072 0.000 1.137 257 E HN 0.727 nan 8.360 nan 0.000 0.397 258 L N 3.581 124.783 121.223 -0.036 0.000 2.395 258 L HA 0.252 4.592 4.340 0.000 0.000 0.269 258 L C -1.326 175.537 176.870 -0.010 0.000 1.133 258 L CA -2.043 52.787 54.840 -0.016 0.000 0.812 258 L CB 0.612 42.663 42.059 -0.014 0.000 1.125 258 L HN 0.618 nan 8.230 nan 0.000 0.452 259 P HA -0.086 nan 4.420 nan 0.000 0.236 259 P C 0.126 177.427 177.300 0.002 0.000 1.172 259 P CA 0.752 63.854 63.100 0.004 0.000 0.759 259 P CB 0.156 31.865 31.700 0.015 0.000 0.843 260 M N 1.177 120.776 119.600 -0.003 0.000 2.226 260 M HA 0.130 4.610 4.480 0.000 0.000 0.324 260 M C -1.070 175.227 176.300 -0.006 0.000 1.112 260 M CA -2.466 52.832 55.300 -0.004 0.000 1.176 260 M CB -0.607 31.988 32.600 -0.009 0.000 1.430 260 M HN -0.186 nan 8.290 nan 0.000 0.462 261 P HA -0.120 nan 4.420 nan 0.000 0.230 261 P C 0.853 178.148 177.300 -0.009 0.000 1.158 261 P CA 1.103 64.199 63.100 -0.006 0.000 0.769 261 P CB -0.020 31.677 31.700 -0.004 0.000 0.807 262 N N 1.183 119.877 118.700 -0.011 0.000 2.270 262 N HA -0.096 4.644 4.740 0.000 0.000 0.181 262 N C 0.523 176.024 175.510 -0.016 0.000 1.016 262 N CA 0.386 53.428 53.050 -0.013 0.000 0.870 262 N CB -0.292 38.185 38.487 -0.016 0.000 0.979 262 N HN -0.079 nan 8.380 nan 0.000 0.431 263 R N 1.241 121.732 120.500 -0.016 0.000 3.225 263 R HA -0.202 4.138 4.340 0.000 0.000 0.245 263 R C -0.291 175.992 176.300 -0.029 0.000 0.928 263 R CA 0.329 56.417 56.100 -0.021 0.000 0.632 263 R CB -2.026 28.262 30.300 -0.019 0.000 1.038 263 R HN 0.590 nan 8.270 nan 0.000 0.461 264 Q N 1.216 120.999 119.800 -0.029 0.000 2.314 264 Q HA 0.115 4.456 4.340 0.000 0.000 0.258 264 Q C -0.360 175.607 176.000 -0.054 0.000 0.954 264 Q CA -0.051 55.732 55.803 -0.034 0.000 0.890 264 Q CB 0.809 29.531 28.738 -0.026 0.000 1.210 264 Q HN 0.226 nan 8.270 nan 0.000 0.410 265 Q N 1.964 121.722 119.800 -0.070 0.000 2.241 265 Q HA 0.530 4.870 4.340 0.000 0.000 0.254 265 Q C -1.214 174.707 176.000 -0.133 0.000 0.917 265 Q CA -0.687 55.038 55.803 -0.131 0.000 0.919 265 Q CB 2.046 30.685 28.738 -0.165 0.000 1.237 265 Q HN 0.393 nan 8.270 nan 0.000 0.434 266 V N 1.631 121.437 119.914 -0.179 0.000 2.760 266 V HA 0.349 4.469 4.120 0.000 0.000 0.309 266 V C -1.203 174.787 176.094 -0.174 0.000 1.077 266 V CA -1.067 61.168 62.300 -0.109 0.000 0.910 266 V CB 1.430 33.230 31.823 -0.038 0.000 1.008 266 V HN 0.729 nan 8.190 nan 0.000 0.424 267 W N 4.421 125.713 121.300 -0.013 0.000 2.316 267 W HA 0.672 5.332 4.660 0.000 0.000 0.311 267 W C -0.291 176.214 176.519 -0.023 0.000 1.217 267 W CA -0.261 57.075 57.345 -0.015 0.000 1.199 267 W CB 0.940 30.391 29.460 -0.015 0.000 1.202 267 W HN 0.333 nan 8.180 nan 0.000 0.528 268 L N 6.483 127.829 121.223 0.205 0.000 2.313 268 L HA 0.365 4.705 4.340 0.000 0.000 0.283 268 L C -1.748 175.187 176.870 0.108 0.000 1.013 268 L CA -2.209 52.692 54.840 0.101 0.000 0.816 268 L CB 1.800 43.881 42.059 0.036 0.000 1.236 268 L HN 0.167 nan 8.230 nan 0.000 0.419 269 P HA 0.068 nan 4.420 nan 0.000 0.235 269 P C -0.610 176.713 177.300 0.039 0.000 1.765 269 P CA 0.087 63.219 63.100 0.053 0.000 1.034 269 P CB -0.015 31.708 31.700 0.038 0.000 1.984 270 V N -0.471 119.468 119.914 0.042 0.000 3.074 270 V HA 0.550 4.670 4.120 0.000 0.000 0.314 270 V C 0.127 176.239 176.094 0.030 0.000 1.117 270 V CA -1.669 60.642 62.300 0.019 0.000 1.014 270 V CB 1.966 33.782 31.823 -0.012 0.000 1.057 270 V HN 0.302 nan 8.190 nan 0.000 0.438 271 E N 1.184 121.394 120.200 0.017 0.000 2.418 271 E HA 0.234 4.585 4.350 0.000 0.000 0.261 271 E C 0.495 177.113 176.600 0.030 0.000 1.070 271 E CA 0.268 56.681 56.400 0.021 0.000 0.931 271 E CB 1.064 30.771 29.700 0.011 0.000 0.954 271 E HN 0.970 nan 8.360 nan 0.000 0.439 272 S N 2.151 117.873 115.700 0.037 0.000 2.554 272 S HA 0.048 4.518 4.470 0.000 0.000 0.226 272 S C 1.513 176.133 174.600 0.033 0.000 0.980 272 S CA -0.222 58.004 58.200 0.043 0.000 0.939 272 S CB 0.043 63.279 63.200 0.060 0.000 0.832 272 S HN 0.657 nan 8.310 nan 0.000 0.486 273 R N 2.057 122.573 120.500 0.026 0.000 2.248 273 R HA -0.254 4.086 4.340 0.000 0.000 0.236 273 R C 0.212 176.526 176.300 0.024 0.000 1.111 273 R CA 2.468 58.582 56.100 0.023 0.000 0.894 273 R CB -0.583 29.729 30.300 0.021 0.000 0.905 273 R HN 0.486 nan 8.270 nan 0.000 0.426 274 D N 0.081 120.496 120.400 0.026 0.000 2.943 274 D HA 0.167 4.807 4.640 0.000 0.000 0.347 274 D C -1.554 174.762 176.300 0.027 0.000 1.305 274 D CA -0.284 53.731 54.000 0.026 0.000 0.870 274 D CB 0.818 41.635 40.800 0.027 0.000 1.081 274 D HN 0.095 nan 8.370 nan 0.000 0.492 275 V N 1.170 121.100 119.914 0.026 0.000 2.531 275 V HA 0.628 4.748 4.120 0.000 0.000 0.301 275 V C -1.477 174.630 176.094 0.021 0.000 1.034 275 V CA -0.512 61.802 62.300 0.024 0.000 0.865 275 V CB 1.662 33.499 31.823 0.024 0.000 0.995 275 V HN 0.076 nan 8.190 nan 0.000 0.424 276 Q N 4.262 124.072 119.800 0.017 0.000 2.274 276 Q HA 0.628 4.968 4.340 0.000 0.000 0.260 276 Q C -0.414 175.589 176.000 0.006 0.000 0.974 276 Q CA -0.549 55.263 55.803 0.014 0.000 0.876 276 Q CB 2.043 30.789 28.738 0.013 0.000 1.297 276 Q HN 0.705 nan 8.270 nan 0.000 0.446 277 V N 2.061 121.978 119.914 0.004 0.000 2.694 277 V HA 0.238 4.359 4.120 0.000 0.000 0.306 277 V C 1.417 177.506 176.094 -0.009 0.000 1.054 277 V CA 1.965 64.260 62.300 -0.008 0.000 1.161 277 V CB 0.320 32.141 31.823 -0.004 0.000 0.916 277 V HN 1.030 nan 8.190 nan 0.000 0.490 278 G N 3.388 112.177 108.800 -0.018 0.000 2.176 278 G HA2 -0.111 3.849 3.960 0.000 0.000 0.253 278 G HA3 -0.111 3.849 3.960 0.000 0.000 0.253 278 G C 0.378 175.275 174.900 -0.006 0.000 0.979 278 G CA 0.192 45.284 45.100 -0.013 0.000 0.641 278 G HN 1.529 nan 8.290 nan 0.000 0.530 279 A N 0.000 122.818 122.820 -0.003 0.000 2.351 279 A HA 0.607 4.927 4.320 0.000 0.000 0.257 279 A C 0.364 177.952 177.584 0.007 0.000 1.087 279 A CA -0.214 51.826 52.037 0.005 0.000 0.798 279 A CB 0.292 19.299 19.000 0.012 0.000 1.033 279 A HN 0.336 nan 8.150 nan 0.000 0.488 280 N N 1.721 120.430 118.700 0.015 0.000 2.426 280 N HA 0.471 5.211 4.740 0.000 0.000 0.257 280 N C -0.665 174.866 175.510 0.036 0.000 1.002 280 N CA 0.248 53.310 53.050 0.020 0.000 0.942 280 N CB 1.190 39.688 38.487 0.018 0.000 1.112 280 N HN 0.637 nan 8.380 nan 0.000 0.499 281 M N -0.203 119.425 119.600 0.047 0.000 2.775 281 M HA 0.332 4.812 4.480 0.000 0.000 0.296 281 M C -0.083 176.285 176.300 0.113 0.000 1.248 281 M CA -0.856 54.493 55.300 0.081 0.000 0.800 281 M CB 1.873 34.519 32.600 0.077 0.000 1.765 281 M HN 0.188 nan 8.290 nan 0.000 0.472 282 S N 1.279 117.092 115.700 0.190 0.000 2.456 282 S HA 0.575 5.045 4.470 0.000 0.000 0.316 282 S C -1.248 173.570 174.600 0.363 0.000 1.089 282 S CA -0.763 57.597 58.200 0.267 0.000 1.101 282 S CB 0.576 63.930 63.200 0.257 0.000 0.995 282 S HN 0.606 nan 8.310 nan 0.000 0.468 283 L N 5.658 127.045 121.223 0.273 0.000 2.276 283 L HA 0.746 5.087 4.340 0.000 0.000 0.286 283 L C 0.425 177.481 176.870 0.310 0.000 1.061 283 L CA -0.246 54.730 54.840 0.226 0.000 0.807 283 L CB 0.521 42.653 42.059 0.121 0.000 1.177 283 L HN 0.768 nan 8.230 nan 0.000 0.429 284 G N 6.403 115.415 108.800 0.353 0.000 2.372 284 G HA2 0.565 4.525 3.960 0.000 0.000 0.323 284 G HA3 0.565 4.525 3.960 0.000 0.000 0.323 284 G C -1.254 173.730 174.900 0.139 0.000 1.152 284 G CA -0.354 44.903 45.100 0.261 0.000 0.906 284 G HN 0.495 nan 8.290 nan 0.000 0.460 285 I N 2.293 122.852 120.570 -0.019 0.000 2.571 285 I HA 0.396 4.566 4.170 0.000 0.000 0.286 285 I C -0.259 175.823 176.117 -0.059 0.000 1.134 285 I CA -0.827 60.504 61.300 0.053 0.000 1.052 285 I CB 1.646 39.690 38.000 0.073 0.000 1.237 285 I HN 0.527 nan 8.210 nan 0.000 0.435 286 R N 7.586 128.052 120.500 -0.056 0.000 2.679 286 R HA 0.166 4.506 4.340 0.000 0.000 0.268 286 R C -1.597 174.614 176.300 -0.148 0.000 1.044 286 R CA -0.969 54.994 56.100 -0.228 0.000 1.105 286 R CB 0.289 30.298 30.300 -0.485 0.000 0.989 286 R HN 0.410 nan 8.270 nan 0.000 0.447 287 P HA -0.201 nan 4.420 nan 0.000 0.216 287 P C 0.219 177.458 177.300 -0.102 0.000 1.153 287 P CA 1.421 64.462 63.100 -0.098 0.000 0.858 287 P CB 0.258 31.867 31.700 -0.151 0.000 0.789 288 E N -2.054 118.043 120.200 -0.172 0.000 2.268 288 E HA -0.160 4.190 4.350 0.000 0.000 0.195 288 E C 1.498 178.112 176.600 0.025 0.000 0.995 288 E CA 0.985 57.306 56.400 -0.131 0.000 0.836 288 E CB -0.948 28.666 29.700 -0.144 0.000 0.763 288 E HN 0.563 nan 8.360 nan 0.000 0.491 289 H N -0.558 118.544 119.070 0.053 0.000 2.553 289 H HA 0.198 4.754 4.556 0.000 0.000 0.265 289 H C 0.194 175.582 175.328 0.100 0.000 0.964 289 H CA -0.664 55.430 56.048 0.078 0.000 1.156 289 H CB 0.327 30.130 29.762 0.069 0.000 1.411 289 H HN 0.031 nan 8.280 nan 0.000 0.558 290 L N 1.748 123.128 121.223 0.262 0.000 2.452 290 L HA 0.120 4.460 4.340 0.000 0.000 0.267 290 L C -0.172 176.890 176.870 0.319 0.000 1.188 290 L CA 0.015 55.017 54.840 0.270 0.000 0.821 290 L CB 0.825 43.102 42.059 0.364 0.000 1.102 290 L HN 0.123 nan 8.230 nan 0.000 0.470 291 L N 2.932 124.257 121.223 0.170 0.000 2.313 291 L HA 0.432 4.773 4.340 0.000 0.000 0.268 291 L C -1.894 174.992 176.870 0.027 0.000 1.010 291 L CA -1.713 53.209 54.840 0.137 0.000 0.814 291 L CB 1.721 43.817 42.059 0.061 0.000 1.304 291 L HN 0.408 nan 8.230 nan 0.000 0.441 292 P HA -0.036 nan 4.420 nan 0.000 0.237 292 P C 0.823 178.047 177.300 -0.126 0.000 1.723 292 P CA 0.341 63.422 63.100 -0.032 0.000 0.882 292 P CB 0.057 31.809 31.700 0.086 0.000 1.810 293 S N -0.182 115.411 115.700 -0.179 0.000 2.554 293 S HA -0.351 4.119 4.470 0.000 0.000 0.279 293 S C 1.375 175.913 174.600 -0.104 0.000 1.356 293 S CA 2.161 60.259 58.200 -0.170 0.000 1.417 293 S CB -2.371 60.672 63.200 -0.262 0.000 1.830 293 S HN 0.392 nan 8.310 nan 0.000 0.770 294 D N 2.017 122.372 120.400 -0.075 0.000 2.137 294 D HA 0.030 4.670 4.640 0.000 0.000 0.202 294 D C 1.822 178.100 176.300 -0.036 0.000 0.970 294 D CA 1.302 55.271 54.000 -0.052 0.000 0.837 294 D CB -0.547 40.236 40.800 -0.028 0.000 0.981 294 D HN 0.779 nan 8.370 nan 0.000 0.475 295 I N -1.157 119.397 120.570 -0.027 0.000 2.800 295 I HA 0.129 4.299 4.170 0.000 0.000 0.266 295 I C 1.338 177.442 176.117 -0.022 0.000 1.249 295 I CA 0.467 61.756 61.300 -0.017 0.000 1.458 295 I CB -1.398 36.597 38.000 -0.008 0.000 1.093 295 I HN 0.236 nan 8.210 nan 0.000 0.466 296 A N 0.446 123.245 122.820 -0.035 0.000 5.939 296 A HA -0.328 3.992 4.320 0.000 0.000 0.250 296 A C 0.951 178.518 177.584 -0.029 0.000 2.234 296 A CA 1.070 53.086 52.037 -0.035 0.000 0.707 296 A CB -1.988 16.997 19.000 -0.026 0.000 1.007 296 A HN 0.551 nan 8.150 nan 0.000 0.351 297 D N -4.789 115.599 120.400 -0.021 0.000 2.384 297 D HA -0.093 4.547 4.640 0.000 0.000 0.170 297 D C 0.079 176.370 176.300 -0.016 0.000 1.010 297 D CA 2.570 56.563 54.000 -0.013 0.000 1.035 297 D CB -0.884 39.910 40.800 -0.009 0.000 1.093 297 D HN 2.020 nan 8.370 nan 0.000 0.476 298 V N 0.330 120.227 119.914 -0.028 0.000 5.600 298 V HA 0.143 4.264 4.120 0.000 0.000 0.330 298 V C -0.491 175.579 176.094 -0.039 0.000 1.144 298 V CA -0.568 61.718 62.300 -0.023 0.000 1.883 298 V CB -0.261 31.553 31.823 -0.014 0.000 0.153 298 V HN 0.169 nan 8.190 nan 0.000 0.451 299 I N 2.877 123.418 120.570 -0.048 0.000 2.377 299 I HA 0.554 4.724 4.170 0.000 0.000 0.293 299 I C -0.324 175.752 176.117 -0.068 0.000 0.987 299 I CA -0.601 60.656 61.300 -0.071 0.000 1.185 299 I CB 1.860 39.811 38.000 -0.081 0.000 1.341 299 I HN 0.259 nan 8.210 nan 0.000 0.455 300 L N 6.337 127.509 121.223 -0.086 0.000 2.305 300 L HA 0.550 4.890 4.340 0.000 0.000 0.284 300 L C -0.327 176.487 176.870 -0.094 0.000 1.013 300 L CA -0.424 54.374 54.840 -0.069 0.000 0.819 300 L CB 1.616 43.644 42.059 -0.052 0.000 1.227 300 L HN 0.618 nan 8.230 nan 0.000 0.417 301 E N 1.955 122.115 120.200 -0.066 0.000 2.238 301 E HA 0.764 5.114 4.350 0.000 0.000 0.267 301 E C -0.794 175.794 176.600 -0.021 0.000 0.887 301 E CA -0.496 55.864 56.400 -0.066 0.000 0.769 301 E CB 2.534 32.194 29.700 -0.067 0.000 1.187 301 E HN 0.716 nan 8.360 nan 0.000 0.416 302 G N 2.363 111.167 108.800 0.006 0.000 2.731 302 G HA2 0.219 4.180 3.960 0.000 0.000 0.309 302 G HA3 0.219 4.180 3.960 0.000 0.000 0.309 302 G C -1.470 173.468 174.900 0.062 0.000 1.273 302 G CA -0.668 44.453 45.100 0.035 0.000 0.798 302 G HN 0.517 nan 8.290 nan 0.000 0.509 303 E N -0.009 120.229 120.200 0.063 0.000 2.158 303 E HA 0.512 4.863 4.350 0.000 0.000 0.271 303 E C -0.345 176.300 176.600 0.075 0.000 0.911 303 E CA -0.595 55.844 56.400 0.065 0.000 0.767 303 E CB 1.853 31.579 29.700 0.043 0.000 1.120 303 E HN 0.254 nan 8.360 nan 0.000 0.405 304 V N 4.786 124.747 119.914 0.078 0.000 2.673 304 V HA -0.070 4.051 4.120 0.000 0.000 0.303 304 V C 0.957 177.076 176.094 0.042 0.000 1.046 304 V CA 0.247 62.583 62.300 0.059 0.000 1.126 304 V CB 1.085 32.919 31.823 0.017 0.000 0.934 304 V HN 0.809 nan 8.190 nan 0.000 0.487 305 Q N 2.903 122.734 119.800 0.051 0.000 2.471 305 Q HA 0.295 4.635 4.340 0.000 0.000 0.241 305 Q C -0.124 175.867 176.000 -0.015 0.000 0.886 305 Q CA 0.681 56.500 55.803 0.027 0.000 0.953 305 Q CB 1.249 30.017 28.738 0.050 0.000 1.108 305 Q HN 0.642 nan 8.270 nan 0.000 0.575 306 V N 0.421 120.326 119.914 -0.016 0.000 2.971 306 V HA 0.545 4.665 4.120 0.000 0.000 0.309 306 V C -0.806 175.265 176.094 -0.038 0.000 1.130 306 V CA -0.903 61.334 62.300 -0.106 0.000 0.964 306 V CB 2.665 34.266 31.823 -0.369 0.000 1.029 306 V HN -0.189 nan 8.190 nan 0.000 0.427 307 V N 2.245 122.126 119.914 -0.055 0.000 2.488 307 V HA 0.432 4.552 4.120 0.000 0.000 0.293 307 V C -0.554 175.518 176.094 -0.036 0.000 1.027 307 V CA -0.502 61.779 62.300 -0.033 0.000 0.862 307 V CB 1.704 33.496 31.823 -0.053 0.000 1.008 307 V HN 0.966 nan 8.190 nan 0.000 0.428 308 E N 4.103 124.296 120.200 -0.012 0.000 2.063 308 E HA 0.341 4.691 4.350 0.000 0.000 0.265 308 E C -0.752 175.834 176.600 -0.023 0.000 0.919 308 E CA -0.662 55.726 56.400 -0.019 0.000 0.756 308 E CB 1.309 31.009 29.700 -0.001 0.000 1.120 308 E HN 0.521 nan 8.360 nan 0.000 0.414 309 Q N 3.182 122.966 119.800 -0.028 0.000 2.344 309 Q HA 0.150 4.490 4.340 0.000 0.000 0.253 309 Q C 0.673 176.658 176.000 -0.026 0.000 1.050 309 Q CA 0.169 55.955 55.803 -0.028 0.000 0.912 309 Q CB 0.996 29.718 28.738 -0.026 0.000 1.258 309 Q HN 0.639 nan 8.270 nan 0.000 0.443 310 L N 0.332 121.538 121.223 -0.028 0.000 2.640 310 L HA 0.186 4.526 4.340 0.000 0.000 0.230 310 L C 1.312 178.167 176.870 -0.025 0.000 1.123 310 L CA 0.408 55.232 54.840 -0.027 0.000 0.900 310 L CB 0.053 42.093 42.059 -0.031 0.000 1.146 310 L HN 0.909 nan 8.230 nan 0.000 0.484 311 G N 1.964 110.749 108.800 -0.024 0.000 4.365 311 G HA2 -0.402 3.558 3.960 0.000 0.000 0.214 311 G HA3 -0.402 3.558 3.960 0.000 0.000 0.214 311 G C 0.996 175.882 174.900 -0.023 0.000 1.450 311 G CA 0.391 45.479 45.100 -0.021 0.000 0.937 311 G HN 0.449 nan 8.290 nan 0.000 0.625 312 N N 2.972 121.657 118.700 -0.026 0.000 2.459 312 N HA 0.057 4.797 4.740 0.000 0.000 0.181 312 N C 0.679 176.168 175.510 -0.035 0.000 1.046 312 N CA 2.024 55.057 53.050 -0.028 0.000 0.904 312 N CB -0.031 38.437 38.487 -0.031 0.000 0.964 312 N HN 0.978 nan 8.380 nan 0.000 0.444 313 E N -1.733 118.443 120.200 -0.040 0.000 2.429 313 E HA 0.376 4.726 4.350 0.000 0.000 0.280 313 E C -1.708 174.859 176.600 -0.055 0.000 1.068 313 E CA -0.979 55.389 56.400 -0.054 0.000 0.837 313 E CB 0.927 30.584 29.700 -0.072 0.000 1.357 313 E HN -0.142 nan 8.360 nan 0.000 0.455 314 T N 1.366 115.878 114.554 -0.071 0.000 2.809 314 T HA 0.312 4.662 4.350 0.000 0.000 0.284 314 T C -0.886 173.760 174.700 -0.090 0.000 0.992 314 T CA -0.631 61.430 62.100 -0.066 0.000 0.957 314 T CB 1.294 70.128 68.868 -0.057 0.000 0.942 314 T HN 0.349 nan 8.240 nan 0.000 0.439 315 Q N 2.874 122.644 119.800 -0.050 0.000 2.314 315 Q HA 0.467 4.807 4.340 0.000 0.000 0.259 315 Q C -0.608 175.424 176.000 0.053 0.000 0.951 315 Q CA -0.725 55.060 55.803 -0.029 0.000 0.909 315 Q CB 1.096 29.841 28.738 0.012 0.000 1.236 315 Q HN 0.459 nan 8.270 nan 0.000 0.444 316 I N 2.697 123.300 120.570 0.055 0.000 2.441 316 I HA 0.280 4.450 4.170 0.000 0.000 0.295 316 I C -0.082 176.121 176.117 0.143 0.000 0.994 316 I CA -0.501 60.854 61.300 0.091 0.000 1.144 316 I CB 1.376 39.362 38.000 -0.024 0.000 1.314 316 I HN 0.573 nan 8.210 nan 0.000 0.445 317 H N 6.224 125.301 119.070 0.012 0.000 2.595 317 H HA 0.474 5.030 4.556 0.000 0.000 0.313 317 H C -0.514 174.839 175.328 0.041 0.000 1.023 317 H CA -0.672 55.394 56.048 0.031 0.000 1.218 317 H CB 2.054 31.822 29.762 0.011 0.000 1.403 317 H HN 0.281 nan 8.280 nan 0.000 0.477 318 I N 2.317 122.971 120.570 0.141 0.000 2.525 318 I HA 0.157 4.327 4.170 0.000 0.000 0.301 318 I C 0.343 176.513 176.117 0.089 0.000 0.992 318 I CA -0.664 60.708 61.300 0.121 0.000 1.162 318 I CB 1.966 40.049 38.000 0.137 0.000 1.332 318 I HN 0.531 nan 8.210 nan 0.000 0.458 319 Q N 5.091 124.936 119.800 0.075 0.000 2.400 319 Q HA 0.494 4.834 4.340 0.000 0.000 0.255 319 Q C -1.075 174.951 176.000 0.044 0.000 1.008 319 Q CA -0.468 55.368 55.803 0.056 0.000 0.841 319 Q CB 0.936 29.703 28.738 0.048 0.000 1.220 319 Q HN 0.550 nan 8.270 nan 0.000 0.474 320 I N 6.528 127.120 120.570 0.036 0.000 2.396 320 I HA 0.195 4.365 4.170 0.000 0.000 0.289 320 I C -1.867 174.262 176.117 0.019 0.000 1.056 320 I CA -2.288 59.026 61.300 0.024 0.000 1.365 320 I CB 1.089 39.099 38.000 0.017 0.000 1.407 320 I HN 0.494 nan 8.210 nan 0.000 0.509 321 P HA 0.030 nan 4.420 nan 0.000 0.232 321 P C -0.139 177.166 177.300 0.009 0.000 1.606 321 P CA 0.667 63.774 63.100 0.011 0.000 1.105 321 P CB 0.152 31.857 31.700 0.008 0.000 1.919 322 S N -0.854 114.853 115.700 0.012 0.000 4.199 322 S HA 0.089 4.560 4.470 0.000 0.000 0.180 322 S C -0.113 174.496 174.600 0.015 0.000 1.034 322 S CA -0.191 58.016 58.200 0.011 0.000 1.276 322 S CB -0.032 63.173 63.200 0.008 0.000 1.471 322 S HN 0.220 nan 8.310 nan 0.000 0.439 323 I N 2.484 123.066 120.570 0.020 0.000 2.603 323 I HA 0.551 4.721 4.170 0.000 0.000 0.300 323 I C 0.193 176.328 176.117 0.030 0.000 1.017 323 I CA -0.894 60.422 61.300 0.026 0.000 1.098 323 I CB 1.605 39.624 38.000 0.032 0.000 1.279 323 I HN 0.188 nan 8.210 nan 0.000 0.437 324 R N 3.389 123.907 120.500 0.031 0.000 2.954 324 R HA 0.217 4.557 4.340 0.000 0.000 0.276 324 R C -0.690 175.634 176.300 0.041 0.000 1.218 324 R CA -0.065 56.055 56.100 0.033 0.000 1.149 324 R CB 0.317 30.635 30.300 0.030 0.000 1.112 324 R HN 0.662 nan 8.270 nan 0.000 0.577 325 Q N 1.043 120.869 119.800 0.044 0.000 2.729 325 Q HA -0.199 4.142 4.340 0.000 0.000 0.184 325 Q C -1.266 174.766 176.000 0.053 0.000 1.453 325 Q CA 0.479 56.313 55.803 0.052 0.000 0.579 325 Q CB -1.262 27.511 28.738 0.059 0.000 0.717 325 Q HN 0.740 nan 8.270 nan 0.000 0.316 326 N N 1.710 120.448 118.700 0.063 0.000 2.225 326 N HA -0.055 4.686 4.740 0.000 0.000 0.257 326 N C 0.382 175.912 175.510 0.033 0.000 1.252 326 N CA 0.025 53.115 53.050 0.068 0.000 0.833 326 N CB 0.372 38.931 38.487 0.121 0.000 1.068 326 N HN 0.423 nan 8.380 nan 0.000 0.468 327 L N 3.315 124.554 121.223 0.026 0.000 2.281 327 L HA 0.207 4.547 4.340 0.000 0.000 0.285 327 L C -0.510 176.337 176.870 -0.039 0.000 1.074 327 L CA -0.419 54.420 54.840 -0.001 0.000 0.817 327 L CB 1.026 43.099 42.059 0.023 0.000 1.168 327 L HN 0.234 nan 8.230 nan 0.000 0.434 328 V N 6.160 126.001 119.914 -0.122 0.000 2.465 328 V HA 0.246 4.366 4.120 0.000 0.000 0.279 328 V C -0.731 175.345 176.094 -0.030 0.000 1.045 328 V CA -0.452 61.709 62.300 -0.232 0.000 0.938 328 V CB 1.009 32.608 31.823 -0.373 0.000 0.986 328 V HN 0.666 nan 8.190 nan 0.000 0.467 329 Y N 5.521 125.746 120.300 -0.125 0.000 2.406 329 Y HA 0.660 5.210 4.550 0.000 0.000 0.340 329 Y C -0.162 175.717 175.900 -0.035 0.000 0.975 329 Y CA -1.118 56.962 58.100 -0.033 0.000 1.056 329 Y CB 1.484 39.990 38.460 0.078 0.000 1.210 329 Y HN 0.578 nan 8.280 nan 0.000 0.448 330 R N 4.839 124.938 120.500 -0.668 0.000 2.445 330 R HA 0.417 4.757 4.340 0.000 0.000 0.308 330 R C -1.310 174.531 176.300 -0.765 0.000 0.961 330 R CA -0.898 54.864 56.100 -0.564 0.000 0.862 330 R CB 2.033 32.153 30.300 -0.299 0.000 1.144 330 R HN 0.761 nan 8.270 nan 0.000 0.447 331 Q N 2.055 121.551 119.800 -0.507 0.000 2.372 331 Q HA 0.241 4.581 4.340 0.000 0.000 0.273 331 Q C -1.089 174.834 176.000 -0.127 0.000 1.078 331 Q CA -0.854 54.777 55.803 -0.287 0.000 0.806 331 Q CB 1.919 30.586 28.738 -0.118 0.000 1.332 331 Q HN 0.446 nan 8.270 nan 0.000 0.435 332 N N 2.510 121.170 118.700 -0.066 0.000 2.492 332 N HA 0.079 4.819 4.740 0.000 0.000 0.260 332 N C -0.412 175.087 175.510 -0.019 0.000 1.215 332 N CA 1.274 54.300 53.050 -0.039 0.000 0.923 332 N CB 0.640 39.116 38.487 -0.018 0.000 1.092 332 N HN 0.908 nan 8.380 nan 0.000 0.448 333 D N -0.256 120.131 120.400 -0.021 0.000 3.665 333 D HA -0.241 4.400 4.640 0.000 0.000 0.213 333 D C -1.335 174.957 176.300 -0.014 0.000 1.444 333 D CA 0.963 54.956 54.000 -0.012 0.000 1.120 333 D CB -0.384 40.416 40.800 0.001 0.000 0.670 333 D HN 0.165 nan 8.370 nan 0.000 0.817 334 V N 0.767 120.678 119.914 -0.005 0.000 2.384 334 V HA 0.557 4.677 4.120 0.000 0.000 0.287 334 V C -0.200 175.897 176.094 0.004 0.000 1.020 334 V CA -0.666 61.630 62.300 -0.007 0.000 0.850 334 V CB 1.482 33.300 31.823 -0.007 0.000 0.987 334 V HN 0.409 nan 8.190 nan 0.000 0.436 335 V N 6.525 126.437 119.914 -0.004 0.000 2.370 335 V HA 0.396 4.517 4.120 0.000 0.000 0.283 335 V C 0.059 176.141 176.094 -0.020 0.000 1.023 335 V CA -0.515 61.789 62.300 0.006 0.000 0.857 335 V CB 1.695 33.519 31.823 0.002 0.000 0.985 335 V HN 0.647 nan 8.190 nan 0.000 0.443 336 L N 6.824 128.046 121.223 -0.002 0.000 2.302 336 L HA 0.476 4.816 4.340 0.000 0.000 0.285 336 L C -0.389 176.470 176.870 -0.018 0.000 1.090 336 L CA -0.231 54.603 54.840 -0.010 0.000 0.866 336 L CB 0.733 42.795 42.059 0.006 0.000 1.244 336 L HN 0.625 nan 8.230 nan 0.000 0.435 337 V N -0.619 119.262 119.914 -0.055 0.000 2.841 337 V HA 0.603 4.723 4.120 0.000 0.000 0.310 337 V C -0.570 175.491 176.094 -0.055 0.000 1.090 337 V CA -0.885 61.373 62.300 -0.069 0.000 0.930 337 V CB 2.454 34.159 31.823 -0.196 0.000 1.014 337 V HN 0.342 nan 8.190 nan 0.000 0.425 338 E N 1.833 122.016 120.200 -0.029 0.000 2.191 338 E HA 0.381 4.731 4.350 0.000 0.000 0.274 338 E C -0.433 176.156 176.600 -0.017 0.000 0.948 338 E CA -0.569 55.819 56.400 -0.021 0.000 0.802 338 E CB 2.005 31.700 29.700 -0.008 0.000 1.137 338 E HN 0.867 nan 8.360 nan 0.000 0.397 339 E N 0.521 120.709 120.200 -0.020 0.000 2.465 339 E HA 0.194 4.545 4.350 0.000 0.000 0.260 339 E C 0.763 177.363 176.600 -0.000 0.000 0.980 339 E CA 0.688 57.081 56.400 -0.012 0.000 0.927 339 E CB 0.255 29.943 29.700 -0.019 0.000 0.934 339 E HN 0.855 nan 8.360 nan 0.000 0.459 340 G N 1.808 110.615 108.800 0.011 0.000 2.278 340 G HA2 -0.235 3.725 3.960 0.000 0.000 0.210 340 G HA3 -0.235 3.725 3.960 0.000 0.000 0.210 340 G C 0.438 175.354 174.900 0.027 0.000 1.000 340 G CA -0.167 44.943 45.100 0.017 0.000 0.635 340 G HN 0.836 nan 8.290 nan 0.000 0.495 341 A N 0.480 123.319 122.820 0.033 0.000 2.310 341 A HA 0.712 5.032 4.320 0.000 0.000 0.260 341 A C 0.917 178.547 177.584 0.077 0.000 1.112 341 A CA 1.183 53.250 52.037 0.050 0.000 0.804 341 A CB 0.087 19.120 19.000 0.054 0.000 1.081 341 A HN 1.689 nan 8.150 nan 0.000 0.499 342 T N -1.497 113.109 114.554 0.086 0.000 2.767 342 T HA 0.583 4.933 4.350 0.000 0.000 0.288 342 T C -0.845 173.957 174.700 0.170 0.000 0.963 342 T CA -0.197 61.960 62.100 0.095 0.000 1.019 342 T CB 0.492 69.388 68.868 0.047 0.000 0.923 342 T HN 0.523 nan 8.240 nan 0.000 0.468 343 F N 2.273 122.209 119.950 -0.022 0.000 2.529 343 F HA 0.699 5.226 4.527 0.000 0.000 0.320 343 F C -0.553 175.203 175.800 -0.073 0.000 1.118 343 F CA -1.159 56.815 58.000 -0.043 0.000 0.915 343 F CB 1.588 40.566 39.000 -0.036 0.000 1.161 343 F HN 0.983 nan 8.300 nan 0.000 0.445 344 A N 7.013 129.385 122.820 -0.746 0.000 2.337 344 A HA 0.887 5.207 4.320 0.000 0.000 0.329 344 A C -1.227 175.877 177.584 -0.800 0.000 1.146 344 A CA -0.573 51.123 52.037 -0.568 0.000 0.800 344 A CB 1.027 19.820 19.000 -0.345 0.000 1.220 344 A HN 0.716 nan 8.150 nan 0.000 0.472 345 I N -0.672 119.601 120.570 -0.494 0.000 2.865 345 I HA 0.804 4.975 4.170 0.000 0.000 0.302 345 I C 0.067 176.045 176.117 -0.232 0.000 1.140 345 I CA -0.683 60.348 61.300 -0.448 0.000 1.021 345 I CB 1.230 38.934 38.000 -0.493 0.000 1.233 345 I HN 0.698 nan 8.210 nan 0.000 0.427 346 G N 3.107 111.810 108.800 -0.162 0.000 2.389 346 G HA2 0.556 4.517 3.960 0.000 0.000 0.317 346 G HA3 0.556 4.517 3.960 0.000 0.000 0.317 346 G C -1.319 173.562 174.900 -0.032 0.000 1.137 346 G CA -0.494 44.558 45.100 -0.080 0.000 0.870 346 G HN 0.611 nan 8.290 nan 0.000 0.496 347 L N 4.104 125.314 121.223 -0.022 0.000 2.295 347 L HA 0.479 4.819 4.340 0.000 0.000 0.281 347 L C -2.072 174.798 176.870 0.000 0.000 1.018 347 L CA -2.369 52.471 54.840 0.001 0.000 0.841 347 L CB 1.759 43.816 42.059 -0.003 0.000 1.218 347 L HN 0.264 nan 8.230 nan 0.000 0.424 348 P HA 0.271 nan 4.420 nan 0.000 0.279 348 P C -2.407 174.868 177.300 -0.043 0.000 1.318 348 P CA -1.517 61.569 63.100 -0.022 0.000 0.819 348 P CB 1.089 32.775 31.700 -0.025 0.000 0.927 349 P HA -0.227 nan 4.420 nan 0.000 0.215 349 P C 1.060 178.305 177.300 -0.092 0.000 1.163 349 P CA 1.810 64.888 63.100 -0.037 0.000 0.894 349 P CB -0.137 31.560 31.700 -0.005 0.000 0.791 350 E N -1.340 118.756 120.200 -0.173 0.000 2.510 350 E HA -0.144 4.206 4.350 0.000 0.000 0.202 350 E C 1.683 178.071 176.600 -0.354 0.000 1.072 350 E CA 0.833 57.033 56.400 -0.333 0.000 0.883 350 E CB -0.598 28.715 29.700 -0.645 0.000 0.818 350 E HN 0.103 nan 8.360 nan 0.000 0.548 351 R N -0.338 120.026 120.500 -0.228 0.000 2.335 351 R HA 0.261 4.601 4.340 0.000 0.000 0.210 351 R C -0.424 175.828 176.300 -0.080 0.000 0.892 351 R CA -0.235 55.736 56.100 -0.214 0.000 1.048 351 R CB -0.010 30.151 30.300 -0.231 0.000 1.067 351 R HN 0.166 nan 8.270 nan 0.000 0.524 352 C N 0.954 120.225 119.300 -0.048 0.000 2.605 352 C HA 0.320 4.780 4.460 0.000 0.000 0.404 352 C C 0.220 175.181 174.990 -0.048 0.000 1.284 352 C CA -0.516 58.527 59.018 0.043 0.000 2.199 352 C CB -0.019 27.740 27.740 0.030 0.000 2.647 352 C HN 0.446 nan 8.230 nan 0.000 0.604 353 H N 0.390 119.439 119.070 -0.035 0.000 2.567 353 H HA 0.783 5.339 4.556 0.000 0.000 0.345 353 H C -0.622 174.542 175.328 -0.274 0.000 1.169 353 H CA -0.599 55.344 56.048 -0.175 0.000 1.227 353 H CB 1.014 30.694 29.762 -0.137 0.000 1.607 353 H HN 0.476 nan 8.280 nan 0.000 0.534 354 L N 2.319 123.290 121.223 -0.420 0.000 2.476 354 L HA 0.433 4.774 4.340 0.000 0.000 0.269 354 L C -1.917 174.659 176.870 -0.490 0.000 0.965 354 L CA -0.312 54.352 54.840 -0.293 0.000 0.845 354 L CB 0.600 42.594 42.059 -0.109 0.000 1.259 354 L HN 0.463 nan 8.230 nan 0.000 0.403 355 F N 3.383 123.408 119.950 0.125 0.000 2.495 355 F HA 0.650 5.177 4.527 0.000 0.000 0.327 355 F C 0.641 176.475 175.800 0.055 0.000 1.103 355 F CA -0.739 57.316 58.000 0.091 0.000 0.949 355 F CB 1.445 40.491 39.000 0.075 0.000 1.142 355 F HN 0.306 nan 8.300 nan 0.000 0.457 356 R N 0.972 121.589 120.500 0.195 0.000 2.726 356 R HA 0.088 4.428 4.340 0.000 0.000 0.272 356 R C 1.393 177.758 176.300 0.109 0.000 1.097 356 R CA -0.505 55.665 56.100 0.117 0.000 1.198 356 R CB 0.453 30.804 30.300 0.085 0.000 1.114 356 R HN 0.825 nan 8.270 nan 0.000 0.550 357 E N 1.120 121.361 120.200 0.068 0.000 2.187 357 E HA -0.265 4.085 4.350 0.000 0.000 0.199 357 E C 0.763 177.383 176.600 0.035 0.000 1.004 357 E CA 1.955 58.382 56.400 0.045 0.000 0.813 357 E CB 0.036 29.755 29.700 0.030 0.000 0.736 357 E HN 0.633 nan 8.360 nan 0.000 0.468 358 D N -1.571 118.855 120.400 0.042 0.000 2.349 358 D HA 0.019 4.659 4.640 0.000 0.000 0.224 358 D C 1.298 177.621 176.300 0.037 0.000 1.029 358 D CA 0.861 54.880 54.000 0.031 0.000 0.879 358 D CB 0.272 41.090 40.800 0.030 0.000 0.906 358 D HN 0.365 nan 8.370 nan 0.000 0.528 359 G N 0.271 109.108 108.800 0.062 0.000 2.241 359 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 359 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 359 G C 0.565 175.571 174.900 0.177 0.000 0.998 359 G CA 0.455 45.593 45.100 0.064 0.000 0.621 359 G HN 0.791 nan 8.290 nan 0.000 0.519 360 T N -0.357 114.303 114.554 0.176 0.000 2.918 360 T HA 0.689 5.039 4.350 0.000 0.000 0.302 360 T C 0.564 175.438 174.700 0.291 0.000 1.045 360 T CA 0.624 62.850 62.100 0.211 0.000 1.114 360 T CB 1.903 70.848 68.868 0.127 0.000 0.965 360 T HN 1.755 nan 8.240 nan 0.000 0.540 361 A N 1.387 124.383 122.820 0.292 0.000 2.327 361 A HA 0.514 4.834 4.320 0.000 0.000 0.283 361 A C 0.440 178.041 177.584 0.029 0.000 1.127 361 A CA -0.899 51.215 52.037 0.129 0.000 0.810 361 A CB 0.098 19.191 19.000 0.156 0.000 1.066 361 A HN 1.047 nan 8.150 nan 0.000 0.492 362 C N 2.695 121.955 119.300 -0.066 0.000 2.322 362 C HA 0.405 4.865 4.460 0.000 0.000 0.343 362 C C 1.018 175.990 174.990 -0.030 0.000 1.190 362 C CA -0.456 58.544 59.018 -0.031 0.000 1.704 362 C CB -1.157 26.558 27.740 -0.042 0.000 2.293 362 C HN 0.949 nan 8.230 nan 0.000 0.523 363 R N 3.527 124.032 120.500 0.007 0.000 2.485 363 R HA -0.040 4.300 4.340 0.000 0.000 0.304 363 R C 0.192 176.500 176.300 0.014 0.000 0.934 363 R CA 0.933 57.044 56.100 0.018 0.000 1.102 363 R CB 0.051 30.348 30.300 -0.005 0.000 0.906 363 R HN 0.671 nan 8.270 nan 0.000 0.407 364 R N 4.859 125.397 120.500 0.063 0.000 2.442 364 R HA 0.067 4.407 4.340 0.000 0.000 0.291 364 R C 0.595 176.944 176.300 0.082 0.000 1.069 364 R CA -0.121 56.026 56.100 0.077 0.000 1.022 364 R CB 0.451 30.829 30.300 0.130 0.000 0.976 364 R HN 0.664 nan 8.270 nan 0.000 0.443 365 L N 1.400 122.663 121.223 0.067 0.000 2.529 365 L HA 0.084 4.424 4.340 0.000 0.000 0.223 365 L C 0.783 177.701 176.870 0.080 0.000 1.113 365 L CA -0.073 54.792 54.840 0.042 0.000 0.861 365 L CB -0.264 41.812 42.059 0.028 0.000 1.012 365 L HN 0.603 nan 8.230 nan 0.000 0.461 366 H N 2.025 121.110 119.070 0.026 0.000 2.929 366 H HA 0.101 4.657 4.556 0.000 0.000 0.317 366 H C 0.230 175.594 175.328 0.060 0.000 1.031 366 H CA -0.396 55.662 56.048 0.017 0.000 1.466 366 H CB 0.583 30.334 29.762 -0.017 0.000 1.482 366 H HN -0.161 nan 8.280 nan 0.000 0.561 367 K N 4.311 124.474 120.400 -0.396 0.000 2.349 367 K HA 0.095 4.415 4.320 0.000 0.000 0.288 367 K C -0.797 175.532 176.600 -0.452 0.000 1.058 367 K CA -0.107 56.011 56.287 -0.282 0.000 0.953 367 K CB 0.423 32.800 32.500 -0.205 0.000 0.997 367 K HN 0.595 nan 8.250 nan 0.000 0.477 368 E N 6.282 126.355 120.200 -0.212 0.000 2.156 368 E HA 0.250 4.600 4.350 0.000 0.000 0.279 368 E C -2.246 174.228 176.600 -0.210 0.000 0.965 368 E CA -2.117 54.082 56.400 -0.336 0.000 0.789 368 E CB 1.264 30.525 29.700 -0.731 0.000 1.098 368 E HN 0.624 nan 8.360 nan 0.000 0.397 369 P HA 0.023 nan 4.420 nan 0.000 0.268 369 P C 0.630 177.934 177.300 0.005 0.000 1.204 369 P CA 0.516 63.586 63.100 -0.049 0.000 0.768 369 P CB 0.873 32.558 31.700 -0.025 0.000 0.842 370 G N 1.365 110.191 108.800 0.043 0.000 2.316 370 G HA2 -0.146 3.814 3.960 0.000 0.000 0.203 370 G HA3 -0.146 3.814 3.960 0.000 0.000 0.203 370 G C -0.306 174.668 174.900 0.123 0.000 0.999 370 G CA -0.144 45.011 45.100 0.091 0.000 0.649 370 G HN 0.564 nan 8.290 nan 0.000 0.489 371 V N 1.607 121.603 119.914 0.137 0.000 2.581 371 V HA 0.848 4.969 4.120 0.000 0.000 0.303 371 V C 0.917 177.078 176.094 0.112 0.000 1.041 371 V CA -0.253 62.154 62.300 0.179 0.000 0.907 371 V CB 1.463 33.490 31.823 0.340 0.000 0.994 371 V HN 1.028 nan 8.190 nan 0.000 0.442 372 A N 0.000 122.875 122.820 0.092 0.000 2.254 372 A HA 0.000 4.320 4.320 0.000 0.000 0.244 372 A CA 0.000 52.068 52.037 0.052 0.000 0.836 372 A CB 0.000 19.030 19.000 0.050 0.000 0.831 372 A HN 0.000 nan 8.150 nan 0.000 0.486