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 3ow8_1_A DATA FIRST_RESID 5 DATA SEQUENCE YGILFKQEQA HDDAIWSVAW GXXXXXXXET VVTGSLDDLV KVWKWRDERL DATA SEQUENCE DLQWSLEGHQ LGVVSVDISH TLPIAASSSL DAHIRLWDLE NGKQIKSIDA DATA SEQUENCE GPVDAWTLAF SPDSQYLATG THVGKVNIFG VESGKKEYSL DTRGKFILSI DATA SEQUENCE AYSPDGKYLA SGAIDGIINI FDIATGKLLH TLEGHAMPIR SLTFSPDSQL DATA SEQUENCE LVTASDDGYI KIYDVQHANL AGTLSGHASW VLNVAFCPDD THFVSSSSDK DATA SEQUENCE SVKVWDVGTR TCVHTFFDHQ DQVWGVKYNG NGSKIVSVGD DQEIHIYDCP 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 5 Y CA 0.000 57.987 58.100 -0.189 0.000 1.940 5 Y CB 0.000 37.989 38.460 -0.785 0.000 1.050 6 G N 1.323 110.352 108.800 0.382 0.000 2.429 6 G HA2 0.429 4.388 3.960 -0.002 0.000 0.300 6 G HA3 0.429 4.388 3.960 -0.002 0.000 0.300 6 G C -2.244 172.829 174.900 0.288 0.000 1.598 6 G CA -1.004 44.322 45.100 0.377 0.000 0.863 6 G HN 0.609 nan 8.290 nan 0.000 0.614 7 I N 0.858 121.580 120.570 0.252 0.000 2.752 7 I HA 0.242 4.411 4.170 -0.002 0.000 0.289 7 I C 0.994 177.122 176.117 0.018 0.000 1.197 7 I CA -0.179 61.157 61.300 0.060 0.000 1.432 7 I CB 1.153 39.145 38.000 -0.013 0.000 1.359 7 I HN 0.500 nan 8.210 nan 0.000 0.571 8 L N 8.471 129.681 121.223 -0.022 0.000 2.577 8 L HA 0.535 4.874 4.340 -0.002 0.000 0.225 8 L C -0.494 176.502 176.870 0.211 0.000 1.053 8 L CA 0.464 55.372 54.840 0.113 0.000 0.866 8 L CB 0.020 42.192 42.059 0.189 0.000 1.132 8 L HN 0.592 nan 8.230 nan 0.000 0.486 9 F N 0.020 119.929 119.950 -0.069 0.000 2.672 9 F HA 0.537 5.063 4.527 -0.001 0.000 0.311 9 F C -0.837 174.865 175.800 -0.164 0.000 1.113 9 F CA -0.255 57.726 58.000 -0.032 0.000 0.996 9 F CB 0.753 39.856 39.000 0.173 0.000 1.286 9 F HN -0.324 nan 8.300 nan 0.000 0.441 10 K N 3.570 123.730 120.400 -0.400 0.000 2.463 10 K HA 0.663 4.983 4.320 -0.002 0.000 0.255 10 K C -1.404 175.075 176.600 -0.202 0.000 0.942 10 K CA -0.864 55.276 56.287 -0.245 0.000 0.814 10 K CB 1.761 34.045 32.500 -0.359 0.000 1.122 10 K HN 0.643 nan 8.250 nan 0.000 0.425 11 Q N 2.016 121.835 119.800 0.031 0.000 2.390 11 Q HA 0.230 4.569 4.340 -0.002 0.000 0.249 11 Q C -0.646 175.348 176.000 -0.009 0.000 0.996 11 Q CA -0.064 55.756 55.803 0.028 0.000 0.899 11 Q CB 0.574 29.294 28.738 -0.030 0.000 1.216 11 Q HN 0.705 nan 8.270 nan 0.000 0.465 12 E N 3.008 123.205 120.200 -0.006 0.000 2.366 12 E HA 0.049 4.398 4.350 -0.002 0.000 0.266 12 E C -0.411 176.213 176.600 0.041 0.000 1.051 12 E CA -0.267 56.141 56.400 0.013 0.000 0.884 12 E CB 0.590 30.288 29.700 -0.003 0.000 1.006 12 E HN 0.602 nan 8.360 nan 0.000 0.417 13 Q N 0.123 119.954 119.800 0.053 0.000 2.434 13 Q HA -0.325 4.014 4.340 -0.002 0.000 0.299 13 Q C 0.875 176.937 176.000 0.103 0.000 1.286 13 Q CA 0.245 56.092 55.803 0.074 0.000 0.872 13 Q CB -1.584 27.190 28.738 0.059 0.000 1.193 13 Q HN 0.752 nan 8.270 nan 0.000 0.466 14 A N -0.005 122.875 122.820 0.100 0.000 1.927 14 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 14 A C 0.838 178.473 177.584 0.085 0.000 1.185 14 A CA 1.578 53.705 52.037 0.149 0.000 0.639 14 A CB -0.060 18.930 19.000 -0.016 0.000 0.820 14 A HN 0.626 nan 8.150 nan 0.000 0.451 15 H N -3.357 115.797 119.070 0.141 0.000 2.906 15 H HA 0.281 4.836 4.556 -0.002 0.000 0.337 15 H C -0.515 174.846 175.328 0.055 0.000 1.257 15 H CA -0.554 55.553 56.048 0.098 0.000 1.192 15 H CB 1.311 31.112 29.762 0.065 0.000 1.912 15 H HN 0.202 nan 8.280 nan 0.000 0.573 16 D N -0.013 120.491 120.400 0.174 0.000 2.379 16 D HA 0.119 4.758 4.640 -0.002 0.000 0.208 16 D C -0.426 175.912 176.300 0.063 0.000 1.065 16 D CA 0.630 54.684 54.000 0.089 0.000 0.848 16 D CB 0.742 41.576 40.800 0.056 0.000 0.949 16 D HN 0.471 nan 8.370 nan 0.000 0.509 17 D N -1.070 119.363 120.400 0.055 0.000 2.798 17 D HA 0.544 5.183 4.640 -0.002 0.000 0.308 17 D C -0.613 175.681 176.300 -0.010 0.000 1.187 17 D CA -0.834 53.168 54.000 0.004 0.000 1.033 17 D CB 1.090 41.854 40.800 -0.061 0.000 1.445 17 D HN -0.083 nan 8.370 nan 0.000 0.550 18 A N 0.293 123.099 122.820 -0.023 0.000 2.587 18 A HA 0.271 4.590 4.320 -0.002 0.000 0.233 18 A C -0.200 177.314 177.584 -0.116 0.000 1.049 18 A CA 0.506 52.563 52.037 0.032 0.000 0.754 18 A CB -0.408 18.697 19.000 0.174 0.000 0.977 18 A HN 0.429 nan 8.150 nan 0.000 0.509 19 I N 1.779 122.351 120.570 0.004 0.000 2.328 19 I HA 0.159 4.328 4.170 -0.002 0.000 0.287 19 I C -0.145 176.032 176.117 0.100 0.000 1.012 19 I CA -0.281 60.965 61.300 -0.089 0.000 1.195 19 I CB 1.193 39.168 38.000 -0.041 0.000 1.350 19 I HN 0.851 nan 8.210 nan 0.000 0.464 20 W N 3.615 124.705 121.300 -0.350 0.000 2.996 20 W HA 0.228 4.887 4.660 -0.002 0.000 0.270 20 W C 1.028 177.458 176.519 -0.148 0.000 1.280 20 W CA -0.156 56.906 57.345 -0.472 0.000 1.549 20 W CB 0.219 29.234 29.460 -0.741 0.000 1.079 20 W HN 0.425 nan 8.180 nan 0.000 0.629 21 S N -0.363 115.399 115.700 0.104 0.000 2.537 21 S HA 0.662 5.132 4.470 -0.002 0.000 0.270 21 S C -1.681 172.971 174.600 0.086 0.000 1.142 21 S CA -0.608 57.654 58.200 0.103 0.000 0.870 21 S CB 1.306 64.548 63.200 0.070 0.000 1.112 21 S HN -0.203 nan 8.310 nan 0.000 0.466 22 V N 2.376 122.359 119.914 0.115 0.000 3.048 22 V HA 0.945 5.064 4.120 -0.002 0.000 0.303 22 V C -1.067 175.118 176.094 0.152 0.000 1.214 22 V CA 0.151 62.515 62.300 0.107 0.000 0.984 22 V CB 1.825 33.685 31.823 0.063 0.000 1.054 22 V HN 1.540 nan 8.190 nan 0.000 0.430 23 A N 5.453 128.370 122.820 0.162 0.000 2.414 23 A HA 0.830 5.149 4.320 -0.002 0.000 0.306 23 A C -1.815 175.912 177.584 0.239 0.000 1.054 23 A CA -0.495 51.678 52.037 0.227 0.000 0.724 23 A CB 1.712 20.861 19.000 0.247 0.000 1.267 23 A HN 1.020 nan 8.150 nan 0.000 0.418 24 W N 2.712 124.098 121.300 0.142 0.000 2.417 24 W HA 0.608 5.267 4.660 -0.002 0.000 0.315 24 W C 0.163 176.763 176.519 0.135 0.000 1.045 24 W CA -0.643 56.776 57.345 0.123 0.000 1.221 24 W CB 1.639 31.150 29.460 0.086 0.000 1.309 24 W HN 1.004 nan 8.180 nan 0.000 0.453 34 T N 2.335 117.096 114.554 0.344 0.000 2.786 34 T HA 0.531 4.880 4.350 -0.002 0.000 0.283 34 T C -0.259 174.478 174.700 0.061 0.000 0.992 34 T CA -0.256 61.962 62.100 0.196 0.000 0.954 34 T CB 2.353 71.337 68.868 0.195 0.000 0.934 34 T HN -0.185 nan 8.240 nan 0.000 0.440 35 V N 4.125 123.994 119.914 -0.074 0.000 2.459 35 V HA 0.546 4.665 4.120 -0.002 0.000 0.295 35 V C -0.205 175.970 176.094 0.135 0.000 1.029 35 V CA -0.684 61.504 62.300 -0.187 0.000 0.874 35 V CB 1.901 33.410 31.823 -0.523 0.000 0.985 35 V HN 0.670 nan 8.190 nan 0.000 0.438 36 V N 4.102 124.099 119.914 0.139 0.000 2.495 36 V HA 0.680 4.799 4.120 -0.002 0.000 0.298 36 V C 0.117 176.331 176.094 0.200 0.000 1.031 36 V CA -0.372 62.050 62.300 0.204 0.000 0.871 36 V CB 2.310 34.237 31.823 0.174 0.000 0.988 36 V HN 1.042 nan 8.190 nan 0.000 0.432 37 T N 1.071 115.793 114.554 0.281 0.000 2.863 37 T HA 0.812 5.161 4.350 -0.002 0.000 0.285 37 T C -0.133 174.644 174.700 0.129 0.000 1.009 37 T CA -0.627 61.614 62.100 0.235 0.000 0.989 37 T CB 1.936 71.059 68.868 0.426 0.000 1.004 37 T HN 0.945 nan 8.240 nan 0.000 0.455 38 G N 0.337 109.111 108.800 -0.042 0.000 2.530 38 G HA2 0.592 4.552 3.960 -0.002 0.000 0.316 38 G HA3 0.592 4.552 3.960 -0.002 0.000 0.316 38 G C -0.997 173.677 174.900 -0.378 0.000 1.298 38 G CA -0.685 44.318 45.100 -0.161 0.000 0.948 38 G HN 0.891 nan 8.290 nan 0.000 0.486 39 S N 1.119 116.526 115.700 -0.489 0.000 2.627 39 S HA 0.430 4.899 4.470 -0.002 0.000 0.283 39 S C 1.064 175.375 174.600 -0.481 0.000 1.127 39 S CA -0.797 57.049 58.200 -0.591 0.000 0.863 39 S CB 1.401 64.073 63.200 -0.880 0.000 1.121 39 S HN 0.416 nan 8.310 nan 0.000 0.479 40 L N 1.771 122.669 121.223 -0.541 0.000 2.465 40 L HA 0.035 4.374 4.340 -0.002 0.000 0.224 40 L C 1.664 178.376 176.870 -0.264 0.000 1.145 40 L CA 0.911 55.448 54.840 -0.504 0.000 0.834 40 L CB -0.537 41.177 42.059 -0.574 0.000 0.944 40 L HN 0.769 nan 8.230 nan 0.000 0.451 41 D N -1.403 118.897 120.400 -0.166 0.000 2.371 41 D HA -0.192 4.447 4.640 -0.002 0.000 0.221 41 D C 0.361 176.637 176.300 -0.040 0.000 0.986 41 D CA 0.753 54.720 54.000 -0.056 0.000 0.899 41 D CB -0.014 40.809 40.800 0.038 0.000 0.902 41 D HN 0.242 nan 8.370 nan 0.000 0.530 42 D N -1.789 118.560 120.400 -0.084 0.000 2.458 42 D HA -0.141 4.498 4.640 -0.002 0.000 0.173 42 D C -0.137 176.178 176.300 0.025 0.000 0.913 42 D CA 0.386 54.362 54.000 -0.039 0.000 0.996 42 D CB -1.332 39.470 40.800 0.003 0.000 1.052 42 D HN 0.325 nan 8.370 nan 0.000 0.478 43 L N 0.999 122.245 121.223 0.039 0.000 2.357 43 L HA 0.581 4.920 4.340 -0.002 0.000 0.273 43 L C 0.400 177.310 176.870 0.067 0.000 1.080 43 L CA -0.842 54.032 54.840 0.057 0.000 0.803 43 L CB 1.650 43.755 42.059 0.077 0.000 1.174 43 L HN -0.246 nan 8.230 nan 0.000 0.443 44 V N 2.614 122.483 119.914 -0.075 0.000 2.384 44 V HA 0.367 4.486 4.120 -0.002 0.000 0.287 44 V C -0.147 175.859 176.094 -0.146 0.000 1.020 44 V CA -0.817 61.406 62.300 -0.129 0.000 0.850 44 V CB 1.353 32.917 31.823 -0.432 0.000 0.987 44 V HN 0.655 nan 8.190 nan 0.000 0.436 45 K N 3.344 123.760 120.400 0.026 0.000 2.207 45 K HA 0.764 5.083 4.320 -0.002 0.000 0.255 45 K C -1.269 175.245 176.600 -0.143 0.000 0.941 45 K CA -0.779 55.405 56.287 -0.171 0.000 0.825 45 K CB 2.621 34.933 32.500 -0.313 0.000 1.119 45 K HN 0.431 nan 8.250 nan 0.000 0.430 46 V N 2.781 122.520 119.914 -0.292 0.000 2.384 46 V HA 0.379 4.498 4.120 -0.002 0.000 0.287 46 V C -1.218 174.673 176.094 -0.338 0.000 1.020 46 V CA -0.839 61.395 62.300 -0.111 0.000 0.850 46 V CB 0.469 32.358 31.823 0.110 0.000 0.987 46 V HN 0.664 nan 8.190 nan 0.000 0.436 47 W N 2.321 123.580 121.300 -0.067 0.000 2.666 47 W HA 0.609 5.268 4.660 -0.002 0.000 0.334 47 W C 0.010 176.474 176.519 -0.092 0.000 1.051 47 W CA -0.940 56.342 57.345 -0.105 0.000 1.224 47 W CB 1.661 31.047 29.460 -0.122 0.000 1.405 47 W HN 0.320 nan 8.180 nan 0.000 0.513 48 K N 3.649 124.117 120.400 0.114 0.000 2.234 48 K HA 0.226 4.545 4.320 -0.002 0.000 0.277 48 K C -1.018 175.654 176.600 0.119 0.000 1.038 48 K CA -0.647 55.686 56.287 0.076 0.000 0.888 48 K CB 0.515 32.998 32.500 -0.027 0.000 1.091 48 K HN 0.609 nan 8.250 nan 0.000 0.467 49 W N 4.281 125.572 121.300 -0.015 0.000 2.308 49 W HA 0.573 5.232 4.660 -0.002 0.000 0.311 49 W C -0.385 176.162 176.519 0.048 0.000 1.088 49 W CA -0.366 56.977 57.345 -0.002 0.000 1.309 49 W CB 0.632 30.180 29.460 0.145 0.000 1.229 49 W HN 0.908 nan 8.180 nan 0.000 0.427 50 R N 2.323 122.491 120.500 -0.554 0.000 2.643 50 R HA 0.420 4.759 4.340 -0.002 0.000 0.269 50 R C 0.358 176.320 176.300 -0.563 0.000 1.037 50 R CA 0.138 55.979 56.100 -0.432 0.000 0.894 50 R CB -0.020 30.164 30.300 -0.193 0.000 1.238 50 R HN 1.013 nan 8.270 nan 0.000 0.459 51 D N -0.502 119.666 120.400 -0.387 0.000 2.745 51 D HA 0.282 4.921 4.640 -0.002 0.000 0.225 51 D C 0.984 177.037 176.300 -0.412 0.000 1.212 51 D CA 3.077 56.898 54.000 -0.299 0.000 0.632 51 D CB -2.176 38.513 40.800 -0.185 0.000 0.994 51 D HN 2.572 nan 8.370 nan 0.000 0.407 52 E N -4.916 114.874 120.200 -0.682 0.000 3.916 52 E HA 0.142 4.492 4.350 -0.002 0.000 0.331 52 E C 1.067 177.128 176.600 -0.897 0.000 0.729 52 E CA 2.835 58.839 56.400 -0.660 0.000 1.222 52 E CB -2.740 26.866 29.700 -0.157 0.000 1.633 52 E HN 2.659 nan 8.360 nan 0.000 0.437 53 R N -0.853 119.036 120.500 -1.018 0.000 2.732 53 R HA 0.949 5.288 4.340 -0.002 0.000 0.278 53 R C -0.168 175.586 176.300 -0.911 0.000 0.976 53 R CA 0.001 55.617 56.100 -0.807 0.000 0.963 53 R CB 1.319 31.401 30.300 -0.363 0.000 1.150 53 R HN 1.152 nan 8.270 nan 0.000 0.478 54 L N 1.662 122.269 121.223 -1.027 0.000 2.313 54 L HA 0.606 4.945 4.340 -0.002 0.000 0.283 54 L C -1.298 175.491 176.870 -0.135 0.000 1.013 54 L CA -0.273 54.329 54.840 -0.397 0.000 0.816 54 L CB 2.232 44.077 42.059 -0.357 0.000 1.236 54 L HN 0.776 nan 8.230 nan 0.000 0.419 55 D N 3.994 124.425 120.400 0.051 0.000 2.879 55 D HA 0.294 4.933 4.640 -0.002 0.000 0.236 55 D C -1.110 175.245 176.300 0.091 0.000 1.171 55 D CA -0.377 53.679 54.000 0.094 0.000 0.868 55 D CB 2.738 43.520 40.800 -0.029 0.000 1.598 55 D HN 0.338 nan 8.370 nan 0.000 0.497 56 L N 2.154 123.360 121.223 -0.029 0.000 2.416 56 L HA 0.166 4.505 4.340 -0.002 0.000 0.272 56 L C 1.201 177.805 176.870 -0.444 0.000 1.161 56 L CA 0.776 55.313 54.840 -0.505 0.000 0.845 56 L CB 1.001 42.564 42.059 -0.827 0.000 1.119 56 L HN 0.498 nan 8.230 nan 0.000 0.464 57 Q N 3.735 123.209 119.800 -0.543 0.000 2.514 57 Q HA 0.181 4.520 4.340 -0.002 0.000 0.208 57 Q C -0.687 174.835 176.000 -0.797 0.000 0.938 57 Q CA 0.120 55.499 55.803 -0.707 0.000 0.892 57 Q CB 0.219 28.506 28.738 -0.752 0.000 1.050 57 Q HN 0.711 nan 8.270 nan 0.000 0.595 58 W N 0.521 121.651 121.300 -0.283 0.000 2.736 58 W HA 0.553 5.212 4.660 -0.001 0.000 0.335 58 W C -0.767 175.545 176.519 -0.345 0.000 1.059 58 W CA -1.127 56.066 57.345 -0.253 0.000 1.226 58 W CB 2.065 31.411 29.460 -0.190 0.000 1.416 58 W HN -0.120 nan 8.180 nan 0.000 0.505 59 S N 3.227 118.916 115.700 -0.019 0.000 2.498 59 S HA 0.525 4.994 4.470 -0.002 0.000 0.324 59 S C -0.776 173.747 174.600 -0.128 0.000 1.071 59 S CA -0.600 57.519 58.200 -0.136 0.000 1.113 59 S CB -0.063 63.054 63.200 -0.137 0.000 0.976 59 S HN 0.397 nan 8.310 nan 0.000 0.462 60 L N 5.225 126.291 121.223 -0.261 0.000 2.259 60 L HA 0.458 4.797 4.340 -0.002 0.000 0.288 60 L C 0.264 176.951 176.870 -0.306 0.000 1.051 60 L CA -0.347 54.229 54.840 -0.441 0.000 0.824 60 L CB 0.811 42.189 42.059 -1.135 0.000 1.206 60 L HN 0.565 nan 8.230 nan 0.000 0.429 61 E N 1.904 122.062 120.200 -0.070 0.000 2.231 61 E HA 0.586 4.935 4.350 -0.002 0.000 0.277 61 E C 0.558 177.264 176.600 0.178 0.000 0.999 61 E CA -0.040 56.383 56.400 0.037 0.000 0.827 61 E CB 2.109 31.823 29.700 0.022 0.000 1.101 61 E HN 0.781 nan 8.360 nan 0.000 0.393 62 G N 2.047 110.938 108.800 0.150 0.000 3.914 62 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.187 62 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.187 62 G C -0.121 174.763 174.900 -0.026 0.000 0.927 62 G CA -0.554 44.590 45.100 0.074 0.000 0.893 62 G HN 0.499 nan 8.290 nan 0.000 0.354 63 H N 1.340 120.489 119.070 0.132 0.000 2.815 63 H HA 0.274 4.829 4.556 -0.002 0.000 0.350 63 H C 1.028 176.354 175.328 -0.003 0.000 1.080 63 H CA 0.767 56.845 56.048 0.049 0.000 1.433 63 H CB 1.352 31.153 29.762 0.066 0.000 1.432 63 H HN 0.385 nan 8.280 nan 0.000 0.592 64 Q N 1.942 121.806 119.800 0.107 0.000 2.408 64 Q HA 0.277 4.616 4.340 -0.002 0.000 0.205 64 Q C 0.039 176.054 176.000 0.025 0.000 0.919 64 Q CA 0.417 56.243 55.803 0.037 0.000 0.932 64 Q CB 0.838 29.578 28.738 0.004 0.000 1.058 64 Q HN 0.420 nan 8.270 nan 0.000 0.517 65 L N -2.045 119.191 121.223 0.022 0.000 2.502 65 L HA 0.527 4.866 4.340 -0.002 0.000 0.253 65 L C 0.165 176.965 176.870 -0.116 0.000 1.070 65 L CA -1.507 53.308 54.840 -0.042 0.000 0.871 65 L CB 1.052 43.089 42.059 -0.037 0.000 1.487 65 L HN -0.048 nan 8.230 nan 0.000 0.408 66 G N 0.365 109.047 108.800 -0.197 0.000 2.368 66 G HA2 0.298 4.257 3.960 -0.002 0.000 0.233 66 G HA3 0.298 4.257 3.960 -0.002 0.000 0.233 66 G C -0.326 174.320 174.900 -0.423 0.000 1.267 66 G CA -0.237 44.660 45.100 -0.337 0.000 0.873 66 G HN 0.220 nan 8.290 nan 0.000 0.539 67 V N 2.677 122.314 119.914 -0.462 0.000 2.546 67 V HA 0.118 4.237 4.120 -0.002 0.000 0.284 67 V C 1.182 176.952 176.094 -0.539 0.000 1.050 67 V CA -0.498 61.514 62.300 -0.479 0.000 0.981 67 V CB 1.388 33.002 31.823 -0.349 0.000 0.990 67 V HN 0.569 nan 8.190 nan 0.000 0.474 68 V N 2.882 122.516 119.914 -0.467 0.000 2.521 68 V HA 0.135 4.254 4.120 -0.002 0.000 0.239 68 V C 0.861 176.814 176.094 -0.234 0.000 1.053 68 V CA 1.216 63.258 62.300 -0.430 0.000 1.073 68 V CB 0.808 32.218 31.823 -0.690 0.000 0.746 68 V HN 0.803 nan 8.190 nan 0.000 0.476 69 S N -0.603 114.978 115.700 -0.199 0.000 2.569 69 S HA 0.696 5.165 4.470 -0.002 0.000 0.280 69 S C -1.171 173.421 174.600 -0.013 0.000 1.111 69 S CA -0.251 57.903 58.200 -0.076 0.000 0.887 69 S CB 1.892 65.056 63.200 -0.060 0.000 1.095 69 S HN 0.490 nan 8.310 nan 0.000 0.476 70 V N 0.748 120.695 119.914 0.055 0.000 3.078 70 V HA 0.929 5.048 4.120 -0.002 0.000 0.311 70 V C -1.434 174.760 176.094 0.168 0.000 1.138 70 V CA -0.689 61.682 62.300 0.120 0.000 1.007 70 V CB 1.961 33.860 31.823 0.127 0.000 1.045 70 V HN 0.845 nan 8.190 nan 0.000 0.432 71 D N 0.640 121.182 120.400 0.237 0.000 2.583 71 D HA 0.683 5.322 4.640 -0.002 0.000 0.248 71 D C -1.359 175.268 176.300 0.546 0.000 1.209 71 D CA -0.373 53.839 54.000 0.354 0.000 0.848 71 D CB 2.318 43.315 40.800 0.329 0.000 1.431 71 D HN 0.811 nan 8.370 nan 0.000 0.436 72 I N 0.904 121.763 120.570 0.481 0.000 2.474 72 I HA 0.316 4.485 4.170 -0.002 0.000 0.294 72 I C 0.277 176.442 176.117 0.080 0.000 1.005 72 I CA -0.970 60.517 61.300 0.312 0.000 1.113 72 I CB 1.962 40.102 38.000 0.232 0.000 1.289 72 I HN 0.213 nan 8.210 nan 0.000 0.436 73 S N 3.173 118.629 115.700 -0.407 0.000 2.564 73 S HA 0.189 4.658 4.470 -0.002 0.000 0.278 73 S C 1.295 175.785 174.600 -0.183 0.000 1.333 73 S CA 0.594 58.417 58.200 -0.628 0.000 1.048 73 S CB 0.703 63.419 63.200 -0.806 0.000 0.900 73 S HN 0.748 nan 8.310 nan 0.000 0.505 74 H N 2.128 121.134 119.070 -0.107 0.000 2.428 74 H HA 0.018 4.573 4.556 -0.002 0.000 0.296 74 H C 2.343 177.657 175.328 -0.024 0.000 1.062 74 H CA 1.983 58.023 56.048 -0.014 0.000 1.350 74 H CB -0.779 28.993 29.762 0.016 0.000 1.403 74 H HN 0.868 nan 8.280 nan 0.000 0.533 75 T N -2.375 112.141 114.554 -0.064 0.000 3.042 75 T HA 0.317 4.666 4.350 -0.002 0.000 0.245 75 T C 0.800 175.471 174.700 -0.049 0.000 1.029 75 T CA 0.220 62.293 62.100 -0.045 0.000 1.120 75 T CB -0.031 68.807 68.868 -0.050 0.000 0.917 75 T HN 0.360 nan 8.240 nan 0.000 0.467 76 L N 2.308 123.477 121.223 -0.090 0.000 2.344 76 L HA 0.499 4.838 4.340 -0.002 0.000 0.272 76 L C -2.361 174.477 176.870 -0.054 0.000 1.035 76 L CA -2.799 51.998 54.840 -0.073 0.000 0.807 76 L CB 1.350 43.350 42.059 -0.099 0.000 1.237 76 L HN -0.085 nan 8.230 nan 0.000 0.442 77 P HA 0.207 nan 4.420 nan 0.000 0.220 77 P C -0.839 176.492 177.300 0.051 0.000 1.806 77 P CA 0.147 63.269 63.100 0.038 0.000 0.976 77 P CB -0.436 31.299 31.700 0.059 0.000 1.952 78 I N -2.258 118.328 120.570 0.026 0.000 2.865 78 I HA 0.928 5.097 4.170 -0.002 0.000 0.302 78 I C -1.462 174.751 176.117 0.159 0.000 1.140 78 I CA -1.605 59.749 61.300 0.090 0.000 1.021 78 I CB 2.714 40.749 38.000 0.059 0.000 1.233 78 I HN -0.046 nan 8.210 nan 0.000 0.427 79 A N 3.266 126.289 122.820 0.339 0.000 2.423 79 A HA 0.986 5.305 4.320 -0.002 0.000 0.304 79 A C -0.895 177.073 177.584 0.639 0.000 1.104 79 A CA -0.516 51.813 52.037 0.486 0.000 0.757 79 A CB 1.728 20.953 19.000 0.375 0.000 1.313 79 A HN 1.305 nan 8.150 nan 0.000 0.423 80 A N 0.617 123.793 122.820 0.594 0.000 2.371 80 A HA 0.814 5.133 4.320 -0.002 0.000 0.311 80 A C -0.159 177.618 177.584 0.323 0.000 1.068 80 A CA 0.046 52.292 52.037 0.348 0.000 0.744 80 A CB 1.187 20.140 19.000 -0.077 0.000 1.239 80 A HN 1.963 nan 8.150 nan 0.000 0.435 81 S N 0.853 116.794 115.700 0.401 0.000 2.542 81 S HA 0.846 5.315 4.470 -0.002 0.000 0.293 81 S C -0.170 174.554 174.600 0.207 0.000 1.089 81 S CA -0.138 58.267 58.200 0.341 0.000 0.961 81 S CB 1.541 65.092 63.200 0.585 0.000 1.062 81 S HN 1.633 nan 8.310 nan 0.000 0.483 82 S N 0.714 116.423 115.700 0.015 0.000 2.621 82 S HA 0.887 5.356 4.470 -0.002 0.000 0.302 82 S C -0.360 174.071 174.600 -0.281 0.000 1.093 82 S CA -0.652 57.507 58.200 -0.069 0.000 1.017 82 S CB 1.530 64.687 63.200 -0.072 0.000 1.077 82 S HN 1.273 nan 8.310 nan 0.000 0.517 83 S N 0.290 115.827 115.700 -0.272 0.000 2.607 83 S HA 0.457 4.926 4.470 -0.002 0.000 0.273 83 S C 0.284 174.791 174.600 -0.155 0.000 1.148 83 S CA -0.936 57.036 58.200 -0.380 0.000 0.833 83 S CB 0.711 63.512 63.200 -0.666 0.000 1.130 83 S HN 0.707 nan 8.310 nan 0.000 0.470 84 L N 1.733 122.861 121.223 -0.158 0.000 2.450 84 L HA 0.018 4.357 4.340 -0.002 0.000 0.224 84 L C 1.587 178.480 176.870 0.039 0.000 1.149 84 L CA 1.175 56.001 54.840 -0.023 0.000 0.816 84 L CB -0.478 41.553 42.059 -0.047 0.000 0.932 84 L HN 0.794 nan 8.230 nan 0.000 0.449 85 D N 0.148 120.576 120.400 0.047 0.000 2.336 85 D HA 0.009 4.648 4.640 -0.002 0.000 0.229 85 D C 1.214 177.649 176.300 0.226 0.000 1.061 85 D CA 0.646 54.720 54.000 0.124 0.000 0.875 85 D CB 0.148 41.026 40.800 0.130 0.000 0.904 85 D HN 0.143 nan 8.370 nan 0.000 0.525 86 A N -0.786 122.127 122.820 0.154 0.000 2.952 86 A HA -0.235 4.084 4.320 -0.002 0.000 0.252 86 A C -0.338 177.238 177.584 -0.014 0.000 1.323 86 A CA 0.996 53.087 52.037 0.090 0.000 0.957 86 A CB -2.787 16.252 19.000 0.065 0.000 1.130 86 A HN 0.621 nan 8.150 nan 0.000 0.799 87 H N -1.568 117.526 119.070 0.039 0.000 2.622 87 H HA 0.774 5.329 4.556 -0.002 0.000 0.363 87 H C -0.030 175.319 175.328 0.036 0.000 1.151 87 H CA -0.289 55.769 56.048 0.016 0.000 1.184 87 H CB 1.200 30.980 29.762 0.030 0.000 1.643 87 H HN 0.356 nan 8.280 nan 0.000 0.531 88 I N 2.454 123.033 120.570 0.014 0.000 2.377 88 I HA 0.420 4.590 4.170 -0.002 0.000 0.293 88 I C -0.169 175.911 176.117 -0.062 0.000 0.987 88 I CA -0.562 60.723 61.300 -0.024 0.000 1.185 88 I CB 1.223 39.074 38.000 -0.248 0.000 1.341 88 I HN 0.333 nan 8.210 nan 0.000 0.455 89 R N 6.183 126.644 120.500 -0.064 0.000 2.562 89 R HA 0.671 5.010 4.340 -0.002 0.000 0.298 89 R C -1.197 174.790 176.300 -0.522 0.000 0.961 89 R CA -0.873 54.964 56.100 -0.437 0.000 0.881 89 R CB 2.143 31.952 30.300 -0.818 0.000 1.159 89 R HN 0.495 nan 8.270 nan 0.000 0.450 90 L N 2.420 123.309 121.223 -0.557 0.000 2.325 90 L HA 0.483 4.822 4.340 -0.002 0.000 0.279 90 L C -0.916 175.622 176.870 -0.554 0.000 1.054 90 L CA -0.522 54.121 54.840 -0.329 0.000 0.804 90 L CB 0.931 42.929 42.059 -0.101 0.000 1.200 90 L HN 0.463 nan 8.230 nan 0.000 0.436 91 W N 1.281 122.612 121.300 0.052 0.000 2.785 91 W HA 0.290 4.949 4.660 -0.001 0.000 0.333 91 W C -0.356 176.152 176.519 -0.018 0.000 1.062 91 W CA -0.594 56.747 57.345 -0.007 0.000 1.233 91 W CB 1.270 30.733 29.460 0.006 0.000 1.413 91 W HN 0.288 nan 8.180 nan 0.000 0.489 92 D N 3.013 123.497 120.400 0.139 0.000 2.336 92 D HA 0.139 4.778 4.640 -0.002 0.000 0.249 92 D C 0.687 176.982 176.300 -0.007 0.000 1.213 92 D CA 0.156 54.179 54.000 0.038 0.000 0.870 92 D CB 1.124 41.903 40.800 -0.035 0.000 1.076 92 D HN 0.469 nan 8.370 nan 0.000 0.483 93 L N 3.144 124.415 121.223 0.079 0.000 2.376 93 L HA -0.052 4.287 4.340 -0.002 0.000 0.219 93 L C 2.507 179.530 176.870 0.255 0.000 1.133 93 L CA 1.034 55.969 54.840 0.158 0.000 0.816 93 L CB -0.279 41.896 42.059 0.194 0.000 0.933 93 L HN 0.500 nan 8.230 nan 0.000 0.449 94 E N 1.432 121.719 120.200 0.146 0.000 2.158 94 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 94 E C 1.463 178.204 176.600 0.236 0.000 0.982 94 E CA 1.367 57.883 56.400 0.192 0.000 0.823 94 E CB -0.438 29.324 29.700 0.102 0.000 0.766 94 E HN 0.732 nan 8.360 nan 0.000 0.468 95 N N -2.522 116.139 118.700 -0.064 0.000 2.143 95 N HA 0.254 4.993 4.740 -0.002 0.000 0.229 95 N C 1.204 176.001 175.510 -1.190 0.000 1.294 95 N CA 0.668 53.534 53.050 -0.307 0.000 0.883 95 N CB 0.493 38.896 38.487 -0.140 0.000 1.148 95 N HN 0.738 nan 8.380 nan 0.000 0.511 96 G N 0.423 108.291 108.800 -1.553 0.000 2.160 96 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.251 96 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.251 96 G C -0.415 174.081 174.900 -0.673 0.000 1.008 96 G CA 0.522 44.534 45.100 -1.814 0.000 0.724 96 G HN 0.505 nan 8.290 nan 0.000 0.514 97 K N -0.442 119.738 120.400 -0.367 0.000 2.166 97 K HA 0.526 4.845 4.320 -0.002 0.000 0.245 97 K C 0.330 176.950 176.600 0.034 0.000 0.967 97 K CA -0.757 55.455 56.287 -0.126 0.000 0.863 97 K CB 1.368 33.783 32.500 -0.141 0.000 1.107 97 K HN 0.213 nan 8.250 nan 0.000 0.436 98 Q N 2.185 121.998 119.800 0.023 0.000 2.296 98 Q HA 0.112 4.451 4.340 -0.002 0.000 0.262 98 Q C 0.276 176.152 176.000 -0.206 0.000 0.981 98 Q CA 0.002 55.684 55.803 -0.202 0.000 0.905 98 Q CB 0.712 29.222 28.738 -0.380 0.000 1.186 98 Q HN 0.627 nan 8.270 nan 0.000 0.399 99 I N 3.165 123.593 120.570 -0.236 0.000 2.206 99 I HA -0.085 4.084 4.170 -0.002 0.000 0.239 99 I C 0.645 176.658 176.117 -0.175 0.000 1.078 99 I CA 1.089 62.295 61.300 -0.157 0.000 1.367 99 I CB -0.013 37.924 38.000 -0.104 0.000 1.078 99 I HN 0.642 nan 8.210 nan 0.000 0.413 100 K N -0.493 119.763 120.400 -0.240 0.000 2.571 100 K HA 0.487 4.806 4.320 -0.002 0.000 0.289 100 K C -1.206 175.238 176.600 -0.261 0.000 1.028 100 K CA -0.719 55.449 56.287 -0.198 0.000 0.895 100 K CB 2.115 34.549 32.500 -0.109 0.000 1.534 100 K HN -0.162 nan 8.250 nan 0.000 0.421 101 S N 0.856 116.453 115.700 -0.172 0.000 2.594 101 S HA 0.569 5.038 4.470 -0.002 0.000 0.296 101 S C -1.037 173.550 174.600 -0.022 0.000 1.124 101 S CA -0.854 57.268 58.200 -0.130 0.000 1.011 101 S CB 0.441 63.566 63.200 -0.125 0.000 1.016 101 S HN 0.505 nan 8.310 nan 0.000 0.485 102 I N 3.294 123.836 120.570 -0.047 0.000 2.378 102 I HA 0.329 4.498 4.170 -0.002 0.000 0.291 102 I C -0.416 175.581 176.117 -0.199 0.000 0.992 102 I CA -0.823 60.419 61.300 -0.097 0.000 1.154 102 I CB 1.629 39.496 38.000 -0.221 0.000 1.315 102 I HN 0.508 nan 8.210 nan 0.000 0.448 103 D N 5.333 125.602 120.400 -0.219 0.000 2.383 103 D HA 0.254 4.893 4.640 -0.002 0.000 0.245 103 D C 0.825 177.011 176.300 -0.189 0.000 1.263 103 D CA 0.082 53.827 54.000 -0.426 0.000 0.936 103 D CB 1.447 42.091 40.800 -0.260 0.000 1.053 103 D HN 0.686 nan 8.370 nan 0.000 0.507 104 A N 2.958 125.643 122.820 -0.225 0.000 1.897 104 A HA 0.417 4.736 4.320 -0.002 0.000 0.215 104 A C 1.251 178.861 177.584 0.044 0.000 1.181 104 A CA 1.193 53.210 52.037 -0.034 0.000 0.620 104 A CB -0.457 18.480 19.000 -0.105 0.000 0.821 104 A HN 0.828 nan 8.150 nan 0.000 0.443 105 G N -2.559 106.224 108.800 -0.029 0.000 2.406 105 G HA2 0.252 4.211 3.960 -0.002 0.000 0.680 105 G HA3 0.252 4.211 3.960 -0.002 0.000 0.680 105 G C -3.541 171.382 174.900 0.039 0.000 1.338 105 G CA -0.588 44.521 45.100 0.015 0.000 0.941 105 G HN 0.133 nan 8.290 nan 0.000 0.633 106 P HA 0.377 nan 4.420 nan 0.000 0.271 106 P C 0.956 178.261 177.300 0.007 0.000 1.226 106 P CA 0.736 63.853 63.100 0.028 0.000 0.765 106 P CB 0.965 32.669 31.700 0.006 0.000 0.835 107 V N 1.344 121.277 119.914 0.032 0.000 4.614 107 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 107 V C 0.350 176.563 176.094 0.199 0.000 0.564 107 V CA 1.551 63.887 62.300 0.061 0.000 0.790 107 V CB -2.075 29.613 31.823 -0.224 0.000 0.747 107 V HN 0.652 nan 8.190 nan 0.000 1.119 108 D N 0.332 120.842 120.400 0.185 0.000 2.593 108 D HA 0.610 5.249 4.640 -0.002 0.000 0.241 108 D C 0.659 177.045 176.300 0.142 0.000 1.257 108 D CA 1.002 55.095 54.000 0.155 0.000 0.828 108 D CB 1.124 42.001 40.800 0.129 0.000 1.049 108 D HN 0.866 nan 8.370 nan 0.000 0.490 109 A N 0.256 123.188 122.820 0.186 0.000 2.839 109 A HA 0.233 4.552 4.320 -0.002 0.000 0.303 109 A C -0.301 177.447 177.584 0.273 0.000 1.181 109 A CA -0.836 51.296 52.037 0.159 0.000 0.808 109 A CB -0.046 18.983 19.000 0.048 0.000 1.391 109 A HN 0.224 nan 8.150 nan 0.000 0.433 110 W N 2.307 123.663 121.300 0.094 0.000 3.384 110 W HA 0.137 4.796 4.660 -0.002 0.000 0.263 110 W C 0.524 177.115 176.519 0.121 0.000 1.151 110 W CA 1.496 58.938 57.345 0.161 0.000 2.176 110 W CB 0.065 29.695 29.460 0.282 0.000 1.303 110 W HN 0.609 nan 8.180 nan 0.000 0.543 111 T N 0.844 115.564 114.554 0.278 0.000 2.907 111 T HA 0.582 4.931 4.350 -0.002 0.000 0.284 111 T C -0.540 174.223 174.700 0.106 0.000 1.004 111 T CA -0.584 61.592 62.100 0.127 0.000 1.063 111 T CB 2.144 71.133 68.868 0.201 0.000 0.992 111 T HN 0.071 nan 8.240 nan 0.000 0.483 112 L N 1.537 122.797 121.223 0.061 0.000 2.334 112 L HA 0.796 5.135 4.340 -0.002 0.000 0.272 112 L C -0.125 176.789 176.870 0.073 0.000 1.020 112 L CA -1.107 53.751 54.840 0.029 0.000 0.812 112 L CB 1.780 43.817 42.059 -0.036 0.000 1.264 112 L HN 1.035 nan 8.230 nan 0.000 0.439 113 A N 2.268 125.139 122.820 0.086 0.000 2.488 113 A HA 0.624 4.943 4.320 -0.002 0.000 0.295 113 A C -1.300 176.440 177.584 0.259 0.000 1.045 113 A CA -0.494 51.673 52.037 0.216 0.000 0.703 113 A CB 0.867 20.058 19.000 0.319 0.000 1.271 113 A HN 0.408 nan 8.150 nan 0.000 0.400 114 F N 1.918 122.043 119.950 0.291 0.000 2.418 114 F HA 0.409 4.935 4.527 -0.002 0.000 0.341 114 F C 1.605 177.414 175.800 0.015 0.000 1.120 114 F CA 0.735 58.846 58.000 0.185 0.000 1.232 114 F CB 1.283 40.356 39.000 0.122 0.000 1.175 114 F HN 0.644 nan 8.300 nan 0.000 0.569 115 S N 2.511 118.168 115.700 -0.073 0.000 2.593 115 S HA 0.221 4.690 4.470 -0.002 0.000 0.269 115 S C -1.933 172.536 174.600 -0.218 0.000 1.334 115 S CA -1.088 56.684 58.200 -0.714 0.000 1.015 115 S CB 0.945 63.822 63.200 -0.538 0.000 0.912 115 S HN 0.380 nan 8.310 nan 0.000 0.541 116 P HA -0.197 nan 4.420 nan 0.000 0.218 116 P C 0.813 178.085 177.300 -0.047 0.000 1.154 116 P CA 1.782 64.843 63.100 -0.066 0.000 0.872 116 P CB -0.138 31.526 31.700 -0.061 0.000 0.790 117 D N -2.975 117.389 120.400 -0.059 0.000 2.339 117 D HA 0.052 4.691 4.640 -0.002 0.000 0.217 117 D C 0.231 176.496 176.300 -0.059 0.000 1.050 117 D CA 0.186 54.156 54.000 -0.051 0.000 0.856 117 D CB -0.626 40.147 40.800 -0.045 0.000 0.922 117 D HN -0.075 nan 8.370 nan 0.000 0.518 118 S N -1.817 113.864 115.700 -0.032 0.000 3.476 118 S HA -0.274 4.195 4.470 -0.002 0.000 0.309 118 S C 1.460 176.068 174.600 0.014 0.000 1.222 118 S CA 1.189 59.384 58.200 -0.008 0.000 0.922 118 S CB -2.194 60.881 63.200 -0.208 0.000 1.023 118 S HN 0.781 nan 8.310 nan 0.000 0.591 119 Q N -1.428 118.333 119.800 -0.065 0.000 2.354 119 Q HA 0.349 4.688 4.340 -0.002 0.000 0.203 119 Q C 0.394 176.189 176.000 -0.342 0.000 0.933 119 Q CA 1.132 56.781 55.803 -0.257 0.000 0.901 119 Q CB 0.001 28.477 28.738 -0.437 0.000 1.007 119 Q HN 0.730 nan 8.270 nan 0.000 0.495 120 Y N -1.853 118.538 120.300 0.151 0.000 2.499 120 Y HA 0.656 5.205 4.550 -0.002 0.000 0.347 120 Y C -0.812 175.223 175.900 0.226 0.000 0.987 120 Y CA -2.318 55.897 58.100 0.191 0.000 1.044 120 Y CB 2.199 40.775 38.460 0.193 0.000 1.245 120 Y HN 0.182 nan 8.280 nan 0.000 0.461 121 L N 2.546 124.013 121.223 0.407 0.000 2.372 121 L HA 0.875 5.214 4.340 -0.002 0.000 0.274 121 L C -0.692 176.355 176.870 0.295 0.000 0.988 121 L CA -0.734 54.232 54.840 0.210 0.000 0.833 121 L CB 1.046 43.099 42.059 -0.009 0.000 1.236 121 L HN 0.719 nan 8.230 nan 0.000 0.410 122 A N 2.896 125.890 122.820 0.291 0.000 2.312 122 A HA 0.818 5.137 4.320 -0.002 0.000 0.326 122 A C -0.328 177.326 177.584 0.117 0.000 1.172 122 A CA -0.355 51.790 52.037 0.180 0.000 0.821 122 A CB 1.156 20.180 19.000 0.039 0.000 1.166 122 A HN 0.648 nan 8.150 nan 0.000 0.493 123 T N 0.698 115.324 114.554 0.120 0.000 2.912 123 T HA 0.617 4.966 4.350 -0.002 0.000 0.299 123 T C 0.150 174.903 174.700 0.088 0.000 1.052 123 T CA 0.211 62.380 62.100 0.114 0.000 0.996 123 T CB 1.173 70.123 68.868 0.136 0.000 1.070 123 T HN 1.245 nan 8.240 nan 0.000 0.465 124 G N 2.220 111.094 108.800 0.122 0.000 2.395 124 G HA2 0.549 4.508 3.960 -0.002 0.000 0.283 124 G HA3 0.549 4.508 3.960 -0.002 0.000 0.283 124 G C 0.089 175.041 174.900 0.086 0.000 1.178 124 G CA -0.303 44.857 45.100 0.100 0.000 0.837 124 G HN 0.930 nan 8.290 nan 0.000 0.518 125 T N -1.577 112.946 114.554 -0.052 0.000 2.932 125 T HA 0.344 4.693 4.350 -0.002 0.000 0.289 125 T C 1.267 175.682 174.700 -0.474 0.000 1.039 125 T CA -0.526 61.475 62.100 -0.164 0.000 1.024 125 T CB 1.549 70.312 68.868 -0.174 0.000 1.090 125 T HN 0.764 nan 8.240 nan 0.000 0.496 126 H N 0.458 119.066 119.070 -0.770 0.000 2.524 126 H HA 0.081 4.636 4.556 -0.002 0.000 0.282 126 H C 1.606 176.628 175.328 -0.509 0.000 1.016 126 H CA 1.313 56.629 56.048 -1.221 0.000 1.270 126 H CB -0.698 28.461 29.762 -1.005 0.000 1.394 126 H HN 0.569 nan 8.280 nan 0.000 0.568 127 V N 0.417 119.793 119.914 -0.896 0.000 3.649 127 V HA 0.383 4.502 4.120 -0.002 0.000 0.275 127 V C 1.887 177.803 176.094 -0.298 0.000 1.281 127 V CA 0.771 62.707 62.300 -0.606 0.000 1.143 127 V CB -0.516 30.952 31.823 -0.591 0.000 0.892 127 V HN 0.658 nan 8.190 nan 0.000 0.441 128 G N -0.169 108.483 108.800 -0.247 0.000 2.159 128 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.227 128 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.227 128 G C 0.220 175.061 174.900 -0.099 0.000 0.986 128 G CA 0.209 45.234 45.100 -0.125 0.000 0.651 128 G HN 0.609 nan 8.290 nan 0.000 0.523 129 K N -0.069 120.244 120.400 -0.145 0.000 2.118 129 K HA 0.666 4.985 4.320 -0.002 0.000 0.254 129 K C -0.286 176.224 176.600 -0.151 0.000 0.961 129 K CA -0.824 55.376 56.287 -0.147 0.000 0.876 129 K CB 2.699 35.103 32.500 -0.159 0.000 1.077 129 K HN 0.015 nan 8.250 nan 0.000 0.440 130 V N 3.195 122.976 119.914 -0.221 0.000 2.328 130 V HA 0.161 4.280 4.120 -0.002 0.000 0.278 130 V C -0.518 175.414 176.094 -0.270 0.000 1.021 130 V CA -1.021 61.144 62.300 -0.226 0.000 0.838 130 V CB 0.878 32.511 31.823 -0.315 0.000 0.999 130 V HN 0.650 nan 8.190 nan 0.000 0.447 131 N N 4.995 123.606 118.700 -0.149 0.000 2.434 131 N HA 0.426 5.165 4.740 -0.002 0.000 0.272 131 N C -0.603 174.810 175.510 -0.161 0.000 1.040 131 N CA -0.447 52.484 53.050 -0.197 0.000 0.956 131 N CB 1.704 40.155 38.487 -0.060 0.000 1.108 131 N HN 0.419 nan 8.380 nan 0.000 0.481 132 I N 3.554 123.903 120.570 -0.368 0.000 2.304 132 I HA 0.329 4.498 4.170 -0.002 0.000 0.291 132 I C 0.044 176.060 176.117 -0.168 0.000 1.018 132 I CA -0.367 60.799 61.300 -0.223 0.000 1.260 132 I CB -0.442 37.234 38.000 -0.540 0.000 1.390 132 I HN 0.218 nan 8.210 nan 0.000 0.475 133 F N 2.950 122.967 119.950 0.112 0.000 2.470 133 F HA 0.641 5.167 4.527 -0.001 0.000 0.329 133 F C 1.069 177.055 175.800 0.310 0.000 1.072 133 F CA -0.600 57.495 58.000 0.159 0.000 0.989 133 F CB 1.882 40.932 39.000 0.083 0.000 1.193 133 F HN 0.466 nan 8.300 nan 0.000 0.481 134 G N 1.010 110.081 108.800 0.451 0.000 2.325 134 G HA2 0.439 4.398 3.960 -0.002 0.000 0.298 134 G HA3 0.439 4.398 3.960 -0.002 0.000 0.298 134 G C 0.475 175.501 174.900 0.209 0.000 1.134 134 G CA -0.536 44.765 45.100 0.336 0.000 0.876 134 G HN 0.563 nan 8.290 nan 0.000 0.452 135 V N 2.744 122.739 119.914 0.135 0.000 2.307 135 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 135 V C 3.159 179.294 176.094 0.068 0.000 1.045 135 V CA 2.915 65.291 62.300 0.127 0.000 1.024 135 V CB -1.004 30.907 31.823 0.148 0.000 0.651 135 V HN 0.860 nan 8.190 nan 0.000 0.449 136 E N 0.594 120.809 120.200 0.025 0.000 2.072 136 E HA -0.234 4.115 4.350 -0.002 0.000 0.190 136 E C 2.330 178.945 176.600 0.025 0.000 0.982 136 E CA 1.745 58.151 56.400 0.009 0.000 0.803 136 E CB -0.816 28.873 29.700 -0.019 0.000 0.755 136 E HN 0.840 nan 8.360 nan 0.000 0.453 137 S N -1.749 113.979 115.700 0.046 0.000 2.414 137 S HA 0.316 4.785 4.470 -0.002 0.000 0.227 137 S C 2.272 176.916 174.600 0.074 0.000 1.022 137 S CA 1.304 59.538 58.200 0.057 0.000 0.958 137 S CB 0.055 63.297 63.200 0.070 0.000 0.797 137 S HN 1.725 nan 8.310 nan 0.000 0.493 138 G N 0.255 109.118 108.800 0.106 0.000 2.184 138 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.264 138 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.264 138 G C 0.126 175.142 174.900 0.194 0.000 0.975 138 G CA 0.485 45.656 45.100 0.118 0.000 0.642 138 G HN 0.738 nan 8.290 nan 0.000 0.536 139 K N -0.469 120.050 120.400 0.197 0.000 2.166 139 K HA 0.712 5.031 4.320 -0.002 0.000 0.245 139 K C 0.262 176.940 176.600 0.131 0.000 0.967 139 K CA -0.319 56.072 56.287 0.173 0.000 0.863 139 K CB 1.829 34.381 32.500 0.087 0.000 1.107 139 K HN 0.615 nan 8.250 nan 0.000 0.436 140 K N 1.147 121.501 120.400 -0.076 0.000 2.382 140 K HA -0.001 4.318 4.320 -0.002 0.000 0.286 140 K C 0.833 177.324 176.600 -0.181 0.000 1.062 140 K CA 0.737 56.741 56.287 -0.472 0.000 1.000 140 K CB 0.239 32.436 32.500 -0.504 0.000 0.954 140 K HN 0.622 nan 8.250 nan 0.000 0.470 141 E N 3.043 123.186 120.200 -0.095 0.000 2.216 141 E HA 0.202 4.551 4.350 -0.002 0.000 0.192 141 E C -0.062 176.620 176.600 0.137 0.000 0.973 141 E CA 1.244 57.681 56.400 0.062 0.000 0.851 141 E CB -0.045 29.778 29.700 0.204 0.000 0.804 141 E HN 0.814 nan 8.360 nan 0.000 0.477 142 Y N -4.039 116.109 120.300 -0.252 0.000 2.814 142 Y HA 0.632 5.181 4.550 -0.001 0.000 0.348 142 Y C -0.737 175.007 175.900 -0.260 0.000 1.245 142 Y CA -1.127 56.835 58.100 -0.230 0.000 1.086 142 Y CB 0.975 39.317 38.460 -0.197 0.000 1.373 142 Y HN -0.137 nan 8.280 nan 0.000 0.451 143 S N 1.422 116.968 115.700 -0.258 0.000 2.557 143 S HA 0.701 5.170 4.470 -0.002 0.000 0.291 143 S C -1.635 172.750 174.600 -0.358 0.000 1.116 143 S CA -0.705 57.292 58.200 -0.339 0.000 0.992 143 S CB 1.009 64.081 63.200 -0.214 0.000 1.028 143 S HN 0.672 nan 8.310 nan 0.000 0.484 144 L N 3.604 124.524 121.223 -0.505 0.000 2.282 144 L HA 0.535 4.874 4.340 -0.002 0.000 0.288 144 L C -0.667 175.949 176.870 -0.423 0.000 1.033 144 L CA -0.764 53.681 54.840 -0.659 0.000 0.807 144 L CB 1.468 42.701 42.059 -1.376 0.000 1.209 144 L HN 0.574 nan 8.230 nan 0.000 0.423 145 D N 0.877 121.208 120.400 -0.115 0.000 2.414 145 D HA 0.161 4.800 4.640 -0.002 0.000 0.232 145 D C 1.037 177.474 176.300 0.228 0.000 1.070 145 D CA -0.338 53.678 54.000 0.027 0.000 0.839 145 D CB 1.593 42.395 40.800 0.004 0.000 1.079 145 D HN 0.607 nan 8.370 nan 0.000 0.521 146 T N 0.792 115.470 114.554 0.207 0.000 3.088 146 T HA 0.032 4.381 4.350 -0.002 0.000 0.259 146 T C 1.648 176.381 174.700 0.055 0.000 1.122 146 T CA 0.936 63.142 62.100 0.176 0.000 1.095 146 T CB -0.340 68.614 68.868 0.142 0.000 0.930 146 T HN 0.656 nan 8.240 nan 0.000 0.508 147 R N -0.405 120.111 120.500 0.027 0.000 3.953 147 R HA -0.087 4.252 4.340 -0.002 0.000 0.340 147 R C 1.009 177.301 176.300 -0.014 0.000 1.195 147 R CA 2.055 58.153 56.100 -0.004 0.000 0.929 147 R CB -2.771 27.528 30.300 -0.002 0.000 1.402 147 R HN 1.109 nan 8.270 nan 0.000 0.540 148 G N -1.548 107.244 108.800 -0.013 0.000 3.434 148 G HA2 0.568 4.527 3.960 -0.002 0.000 0.197 148 G HA3 0.568 4.527 3.960 -0.002 0.000 0.197 148 G C -0.246 174.641 174.900 -0.022 0.000 1.559 148 G CA 0.469 45.560 45.100 -0.014 0.000 0.852 148 G HN 0.757 nan 8.290 nan 0.000 0.682 149 K N -1.408 118.986 120.400 -0.009 0.000 2.349 149 K HA 0.528 4.847 4.320 -0.002 0.000 0.243 149 K C -1.131 175.490 176.600 0.034 0.000 1.058 149 K CA -1.045 55.248 56.287 0.009 0.000 0.871 149 K CB 1.235 33.751 32.500 0.026 0.000 1.337 149 K HN 0.358 nan 8.250 nan 0.000 0.469 150 F N 1.753 121.652 119.950 -0.084 0.000 2.512 150 F HA 0.050 4.576 4.527 -0.001 0.000 0.406 150 F C 0.404 176.130 175.800 -0.123 0.000 0.990 150 F CA -0.175 57.755 58.000 -0.117 0.000 1.137 150 F CB -0.397 38.502 39.000 -0.169 0.000 0.960 150 F HN 0.282 nan 8.300 nan 0.000 0.533 151 I N 8.385 129.045 120.570 0.150 0.000 2.312 151 I HA 0.054 4.223 4.170 -0.002 0.000 0.291 151 I C 0.621 176.873 176.117 0.226 0.000 1.031 151 I CA -0.105 61.275 61.300 0.133 0.000 1.293 151 I CB 0.951 38.983 38.000 0.053 0.000 1.403 151 I HN 0.626 nan 8.210 nan 0.000 0.484 152 L N 5.621 126.941 121.223 0.162 0.000 2.640 152 L HA 0.202 4.541 4.340 -0.002 0.000 0.230 152 L C 0.151 177.182 176.870 0.268 0.000 1.123 152 L CA 0.181 55.128 54.840 0.178 0.000 0.900 152 L CB 0.047 42.107 42.059 0.001 0.000 1.146 152 L HN 0.701 nan 8.230 nan 0.000 0.484 153 S N 0.324 116.138 115.700 0.191 0.000 2.542 153 S HA 0.688 5.157 4.470 -0.002 0.000 0.276 153 S C -0.787 173.884 174.600 0.119 0.000 1.148 153 S CA -0.891 57.405 58.200 0.160 0.000 0.886 153 S CB 1.761 65.026 63.200 0.109 0.000 1.109 153 S HN 0.161 nan 8.310 nan 0.000 0.458 154 I N -1.165 119.473 120.570 0.113 0.000 2.865 154 I HA 1.035 5.204 4.170 -0.002 0.000 0.302 154 I C -0.734 175.440 176.117 0.094 0.000 1.140 154 I CA -1.443 59.898 61.300 0.068 0.000 1.021 154 I CB 1.906 39.912 38.000 0.009 0.000 1.233 154 I HN 1.039 nan 8.210 nan 0.000 0.427 155 A N 3.085 125.968 122.820 0.105 0.000 2.517 155 A HA 0.733 5.052 4.320 -0.002 0.000 0.297 155 A C -1.948 175.803 177.584 0.279 0.000 1.050 155 A CA -0.395 51.785 52.037 0.239 0.000 0.694 155 A CB 1.065 20.252 19.000 0.311 0.000 1.277 155 A HN 0.626 nan 8.150 nan 0.000 0.400 156 Y N 1.469 121.950 120.300 0.302 0.000 2.308 156 Y HA 0.443 4.992 4.550 -0.002 0.000 0.329 156 Y C 1.327 177.237 175.900 0.018 0.000 1.111 156 Y CA 0.186 58.377 58.100 0.151 0.000 1.179 156 Y CB 1.687 40.224 38.460 0.129 0.000 1.201 156 Y HN 0.726 nan 8.280 nan 0.000 0.483 157 S N 3.898 119.433 115.700 -0.275 0.000 2.505 157 S HA 0.192 4.661 4.470 -0.002 0.000 0.276 157 S C -2.086 172.441 174.600 -0.122 0.000 1.274 157 S CA -1.213 56.638 58.200 -0.582 0.000 1.053 157 S CB 1.356 63.997 63.200 -0.931 0.000 0.919 157 S HN 0.450 nan 8.310 nan 0.000 0.490 158 P HA -0.234 nan 4.420 nan 0.000 0.218 158 P C 1.051 178.336 177.300 -0.026 0.000 1.154 158 P CA 1.849 64.959 63.100 0.016 0.000 0.872 158 P CB -0.141 31.578 31.700 0.031 0.000 0.790 159 D N -1.782 118.583 120.400 -0.059 0.000 2.351 159 D HA -0.050 4.589 4.640 -0.002 0.000 0.216 159 D C 1.445 177.690 176.300 -0.092 0.000 0.968 159 D CA 1.300 55.257 54.000 -0.071 0.000 0.899 159 D CB -1.208 39.544 40.800 -0.080 0.000 0.907 159 D HN 0.310 nan 8.370 nan 0.000 0.514 160 G N 0.159 108.902 108.800 -0.095 0.000 2.157 160 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.248 160 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.248 160 G C 1.052 175.881 174.900 -0.118 0.000 0.979 160 G CA 0.483 45.541 45.100 -0.070 0.000 0.650 160 G HN 0.470 nan 8.290 nan 0.000 0.529 161 K N -1.327 118.905 120.400 -0.280 0.000 2.186 161 K HA 0.219 4.539 4.320 -0.002 0.000 0.202 161 K C 0.298 176.533 176.600 -0.607 0.000 1.052 161 K CA 0.902 56.854 56.287 -0.558 0.000 0.965 161 K CB 0.216 32.153 32.500 -0.939 0.000 0.746 161 K HN 0.461 nan 8.250 nan 0.000 0.457 162 Y N -0.328 119.935 120.300 -0.061 0.000 2.576 162 Y HA 0.476 5.025 4.550 -0.002 0.000 0.346 162 Y C -0.681 175.213 175.900 -0.009 0.000 1.018 162 Y CA -1.351 56.728 58.100 -0.035 0.000 1.050 162 Y CB 1.434 39.843 38.460 -0.085 0.000 1.280 162 Y HN -0.199 nan 8.280 nan 0.000 0.474 163 L N 1.816 123.211 121.223 0.286 0.000 2.386 163 L HA 0.981 5.320 4.340 -0.002 0.000 0.271 163 L C -1.071 176.002 176.870 0.339 0.000 0.993 163 L CA -0.605 54.340 54.840 0.174 0.000 0.819 163 L CB 1.478 43.478 42.059 -0.098 0.000 1.294 163 L HN 0.796 nan 8.230 nan 0.000 0.414 164 A N 2.702 125.748 122.820 0.376 0.000 2.350 164 A HA 0.822 5.141 4.320 -0.002 0.000 0.324 164 A C -0.773 176.898 177.584 0.145 0.000 1.118 164 A CA -0.260 51.935 52.037 0.263 0.000 0.783 164 A CB 1.542 20.644 19.000 0.171 0.000 1.236 164 A HN 0.711 nan 8.150 nan 0.000 0.457 165 S N 1.017 116.790 115.700 0.121 0.000 2.538 165 S HA 0.796 5.265 4.470 -0.002 0.000 0.288 165 S C -0.163 174.465 174.600 0.047 0.000 1.108 165 S CA -0.094 58.159 58.200 0.089 0.000 0.971 165 S CB 1.544 64.818 63.200 0.124 0.000 1.041 165 S HN 1.646 nan 8.310 nan 0.000 0.483 166 G N 0.926 109.749 108.800 0.038 0.000 2.416 166 G HA2 0.716 4.675 3.960 -0.002 0.000 0.324 166 G HA3 0.716 4.675 3.960 -0.002 0.000 0.324 166 G C -0.264 174.649 174.900 0.023 0.000 1.194 166 G CA -0.670 44.439 45.100 0.015 0.000 0.922 166 G HN 1.148 nan 8.290 nan 0.000 0.467 167 A N 2.012 124.836 122.820 0.005 0.000 2.261 167 A HA 0.661 4.980 4.320 -0.002 0.000 0.323 167 A C 1.250 178.814 177.584 -0.032 0.000 1.107 167 A CA -0.827 51.215 52.037 0.009 0.000 0.883 167 A CB 0.947 19.952 19.000 0.009 0.000 1.251 167 A HN 0.870 nan 8.150 nan 0.000 0.502 168 I N -0.738 119.813 120.570 -0.032 0.000 2.546 168 I HA -0.100 4.069 4.170 -0.002 0.000 0.255 168 I C 1.093 177.149 176.117 -0.101 0.000 1.163 168 I CA 1.794 63.030 61.300 -0.107 0.000 1.457 168 I CB 0.008 37.936 38.000 -0.120 0.000 1.092 168 I HN 0.765 nan 8.210 nan 0.000 0.434 169 D N -0.204 120.164 120.400 -0.054 0.000 2.342 169 D HA 0.137 4.776 4.640 -0.002 0.000 0.221 169 D C 1.350 177.630 176.300 -0.033 0.000 1.101 169 D CA 0.543 54.516 54.000 -0.046 0.000 0.837 169 D CB 0.144 40.928 40.800 -0.027 0.000 0.938 169 D HN 0.363 nan 8.370 nan 0.000 0.508 170 G N 0.436 109.217 108.800 -0.033 0.000 2.157 170 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.248 170 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.248 170 G C 0.007 174.917 174.900 0.015 0.000 0.979 170 G CA 0.069 45.174 45.100 0.009 0.000 0.650 170 G HN 0.352 nan 8.290 nan 0.000 0.529 171 I N 1.621 122.184 120.570 -0.011 0.000 2.416 171 I HA 0.395 4.564 4.170 -0.002 0.000 0.288 171 I C 0.966 177.061 176.117 -0.036 0.000 1.051 171 I CA -0.780 60.503 61.300 -0.028 0.000 1.375 171 I CB 0.785 38.768 38.000 -0.030 0.000 1.407 171 I HN 0.050 nan 8.210 nan 0.000 0.516 172 I N 6.974 127.498 120.570 -0.077 0.000 2.392 172 I HA 0.318 4.487 4.170 -0.002 0.000 0.295 172 I C 0.231 176.276 176.117 -0.121 0.000 0.985 172 I CA -0.499 60.738 61.300 -0.105 0.000 1.221 172 I CB 1.125 39.001 38.000 -0.206 0.000 1.366 172 I HN 0.500 nan 8.210 nan 0.000 0.467 173 N N 6.590 125.240 118.700 -0.084 0.000 2.314 173 N HA 0.464 5.203 4.740 -0.002 0.000 0.294 173 N C -1.210 174.232 175.510 -0.114 0.000 1.029 173 N CA -0.618 52.341 53.050 -0.151 0.000 0.845 173 N CB 2.760 41.151 38.487 -0.159 0.000 1.321 173 N HN 0.284 nan 8.380 nan 0.000 0.481 174 I N 3.066 123.523 120.570 -0.188 0.000 2.330 174 I HA 0.383 4.552 4.170 -0.002 0.000 0.289 174 I C -0.270 175.737 176.117 -0.182 0.000 1.001 174 I CA -0.421 60.842 61.300 -0.062 0.000 1.193 174 I CB -0.212 37.770 38.000 -0.029 0.000 1.345 174 I HN 0.313 nan 8.210 nan 0.000 0.461 175 F N 2.081 122.068 119.950 0.062 0.000 2.397 175 F HA 0.409 4.935 4.527 -0.002 0.000 0.331 175 F C 1.163 177.068 175.800 0.176 0.000 1.090 175 F CA -0.408 57.631 58.000 0.065 0.000 1.065 175 F CB 0.997 40.011 39.000 0.024 0.000 1.184 175 F HN 0.574 nan 8.300 nan 0.000 0.499 176 D N 1.731 122.328 120.400 0.329 0.000 2.365 176 D HA 0.490 5.129 4.640 -0.002 0.000 0.237 176 D C 0.969 177.402 176.300 0.221 0.000 1.190 176 D CA 0.247 54.419 54.000 0.287 0.000 0.867 176 D CB 0.594 41.508 40.800 0.189 0.000 1.050 176 D HN 0.752 nan 8.370 nan 0.000 0.491 177 I N 0.086 120.766 120.570 0.182 0.000 2.756 177 I HA 0.339 4.508 4.170 -0.002 0.000 0.262 177 I C 2.529 178.734 176.117 0.147 0.000 1.225 177 I CA 2.042 63.449 61.300 0.179 0.000 1.472 177 I CB -0.870 37.242 38.000 0.186 0.000 1.094 177 I HN 0.832 nan 8.210 nan 0.000 0.454 178 A N -0.892 121.976 122.820 0.081 0.000 2.220 178 A HA 0.415 4.734 4.320 -0.002 0.000 0.211 178 A C 2.177 179.783 177.584 0.038 0.000 1.176 178 A CA 1.592 53.653 52.037 0.040 0.000 0.834 178 A CB -0.638 18.365 19.000 0.006 0.000 0.868 178 A HN 0.872 nan 8.150 nan 0.000 0.488 179 T N -3.455 111.142 114.554 0.072 0.000 2.959 179 T HA 0.424 4.773 4.350 -0.002 0.000 0.254 179 T C 1.685 176.447 174.700 0.103 0.000 1.003 179 T CA 0.925 63.064 62.100 0.065 0.000 0.950 179 T CB -0.032 68.870 68.868 0.057 0.000 1.090 179 T HN 1.558 nan 8.240 nan 0.000 0.503 180 G N 0.572 109.471 108.800 0.164 0.000 2.168 180 G HA2 0.192 4.151 3.960 -0.002 0.000 0.263 180 G HA3 0.192 4.151 3.960 -0.002 0.000 0.263 180 G C 0.374 175.413 174.900 0.232 0.000 0.977 180 G CA 1.179 46.398 45.100 0.199 0.000 0.659 180 G HN 1.281 nan 8.290 nan 0.000 0.533 181 K N -0.258 120.259 120.400 0.195 0.000 2.174 181 K HA 0.822 5.141 4.320 -0.002 0.000 0.275 181 K C 0.223 176.896 176.600 0.122 0.000 1.015 181 K CA -0.337 56.036 56.287 0.143 0.000 0.933 181 K CB 1.201 33.734 32.500 0.056 0.000 1.025 181 K HN 1.184 nan 8.250 nan 0.000 0.463 182 L N 3.518 124.717 121.223 -0.040 0.000 2.369 182 L HA 0.242 4.581 4.340 -0.002 0.000 0.279 182 L C 0.862 177.538 176.870 -0.324 0.000 1.108 182 L CA -0.055 54.519 54.840 -0.444 0.000 0.852 182 L CB -0.082 41.673 42.059 -0.506 0.000 1.169 182 L HN 0.810 nan 8.230 nan 0.000 0.452 183 L N 4.165 125.167 121.223 -0.369 0.000 2.168 183 L HA 0.158 4.497 4.340 -0.002 0.000 0.203 183 L C 0.110 176.543 176.870 -0.729 0.000 1.078 183 L CA 0.290 54.838 54.840 -0.486 0.000 0.780 183 L CB -0.124 41.646 42.059 -0.481 0.000 0.939 183 L HN 0.680 nan 8.230 nan 0.000 0.451 184 H N -2.229 116.711 119.070 -0.218 0.000 2.961 184 H HA 0.414 4.969 4.556 -0.002 0.000 0.371 184 H C -1.062 174.127 175.328 -0.232 0.000 1.190 184 H CA -0.629 55.301 56.048 -0.196 0.000 1.138 184 H CB 1.896 31.547 29.762 -0.184 0.000 1.816 184 H HN -0.290 nan 8.280 nan 0.000 0.551 185 T N 2.988 117.512 114.554 -0.050 0.000 2.890 185 T HA 0.367 4.716 4.350 -0.002 0.000 0.295 185 T C -0.695 173.947 174.700 -0.096 0.000 0.993 185 T CA -0.702 61.335 62.100 -0.105 0.000 0.979 185 T CB 0.386 69.191 68.868 -0.105 0.000 0.967 185 T HN 0.231 nan 8.240 nan 0.000 0.441 186 L N 2.557 123.697 121.223 -0.139 0.000 2.309 186 L HA 0.610 4.949 4.340 -0.002 0.000 0.282 186 L C 1.671 178.478 176.870 -0.105 0.000 1.036 186 L CA -0.719 54.031 54.840 -0.151 0.000 0.806 186 L CB 0.945 42.826 42.059 -0.298 0.000 1.220 186 L HN 0.831 nan 8.230 nan 0.000 0.429 187 E N 2.983 123.142 120.200 -0.069 0.000 2.006 187 E HA 0.107 4.456 4.350 -0.002 0.000 0.192 187 E C 1.513 178.089 176.600 -0.041 0.000 0.993 187 E CA 1.197 57.568 56.400 -0.048 0.000 0.808 187 E CB -0.989 28.687 29.700 -0.040 0.000 0.764 187 E HN 1.029 nan 8.360 nan 0.000 0.449 188 G N 1.200 109.977 108.800 -0.039 0.000 2.665 188 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.326 188 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.326 188 G C 0.695 175.520 174.900 -0.125 0.000 1.231 188 G CA 0.770 45.831 45.100 -0.064 0.000 0.992 188 G HN 0.873 nan 8.290 nan 0.000 0.549 189 H N 0.869 119.943 119.070 0.006 0.000 2.745 189 H HA 0.415 4.970 4.556 -0.001 0.000 0.373 189 H C 1.250 176.556 175.328 -0.037 0.000 1.226 189 H CA 0.653 56.687 56.048 -0.022 0.000 1.435 189 H CB 0.932 30.683 29.762 -0.018 0.000 1.461 189 H HN 0.888 nan 8.280 nan 0.000 0.616 190 A N 1.993 124.873 122.820 0.100 0.000 2.469 190 A HA 0.183 4.502 4.320 -0.002 0.000 0.245 190 A C 0.519 178.102 177.584 -0.003 0.000 1.221 190 A CA -0.106 51.949 52.037 0.030 0.000 0.946 190 A CB 0.435 19.441 19.000 0.010 0.000 1.049 190 A HN 0.401 nan 8.150 nan 0.000 0.529 191 M N 0.046 119.638 119.600 -0.013 0.000 2.753 191 M HA 0.418 4.897 4.480 -0.002 0.000 0.299 191 M C -2.723 173.469 176.300 -0.180 0.000 1.219 191 M CA -2.420 52.811 55.300 -0.116 0.000 0.900 191 M CB 0.372 32.887 32.600 -0.141 0.000 1.628 191 M HN -0.207 nan 8.290 nan 0.000 0.502 192 P HA 0.156 nan 4.420 nan 0.000 0.267 192 P C -0.765 176.361 177.300 -0.289 0.000 1.200 192 P CA 0.367 63.294 63.100 -0.288 0.000 0.772 192 P CB 0.242 31.694 31.700 -0.413 0.000 0.855 193 I N 3.657 124.110 120.570 -0.195 0.000 2.412 193 I HA 0.267 4.436 4.170 -0.002 0.000 0.279 193 I C 1.360 177.421 176.117 -0.093 0.000 1.063 193 I CA -0.267 60.933 61.300 -0.167 0.000 1.193 193 I CB 0.747 38.697 38.000 -0.082 0.000 1.370 193 I HN 0.246 nan 8.210 nan 0.000 0.479 194 R N 1.950 122.388 120.500 -0.103 0.000 2.275 194 R HA 0.108 4.447 4.340 -0.002 0.000 0.199 194 R C 0.519 176.856 176.300 0.063 0.000 0.989 194 R CA 0.299 56.399 56.100 -0.000 0.000 1.016 194 R CB 0.313 30.612 30.300 -0.002 0.000 0.918 194 R HN 0.495 nan 8.270 nan 0.000 0.473 195 S N 0.185 115.900 115.700 0.024 0.000 2.533 195 S HA 0.563 5.032 4.470 -0.002 0.000 0.271 195 S C -1.874 172.743 174.600 0.028 0.000 1.143 195 S CA -0.961 57.273 58.200 0.057 0.000 0.891 195 S CB 1.020 64.261 63.200 0.068 0.000 1.105 195 S HN 0.086 nan 8.310 nan 0.000 0.468 196 L N 1.070 122.319 121.223 0.044 0.000 2.465 196 L HA 0.976 5.315 4.340 -0.002 0.000 0.257 196 L C -0.406 176.489 176.870 0.042 0.000 0.988 196 L CA -0.587 54.254 54.840 0.003 0.000 0.827 196 L CB 1.256 43.285 42.059 -0.050 0.000 1.397 196 L HN 0.611 nan 8.230 nan 0.000 0.410 197 T N 0.343 114.904 114.554 0.011 0.000 3.041 197 T HA 0.709 5.058 4.350 -0.002 0.000 0.321 197 T C -1.370 173.374 174.700 0.074 0.000 1.184 197 T CA -0.203 61.979 62.100 0.137 0.000 1.050 197 T CB 0.460 69.481 68.868 0.255 0.000 1.159 197 T HN 0.391 nan 8.240 nan 0.000 0.469 198 F N 3.045 123.091 119.950 0.160 0.000 2.382 198 F HA 0.486 5.012 4.527 -0.001 0.000 0.331 198 F C 1.521 177.267 175.800 -0.090 0.000 1.121 198 F CA -0.207 57.835 58.000 0.070 0.000 1.183 198 F CB 1.198 40.251 39.000 0.087 0.000 1.207 198 F HN 0.630 nan 8.300 nan 0.000 0.555 199 S N 2.040 117.601 115.700 -0.233 0.000 2.603 199 S HA 0.251 4.720 4.470 -0.002 0.000 0.268 199 S C -2.044 172.353 174.600 -0.338 0.000 1.317 199 S CA -1.139 56.478 58.200 -0.972 0.000 1.012 199 S CB 1.207 63.715 63.200 -1.154 0.000 0.926 199 S HN 0.362 nan 8.310 nan 0.000 0.539 200 P HA -0.145 nan 4.420 nan 0.000 0.217 200 P C 0.661 177.932 177.300 -0.048 0.000 1.148 200 P CA 1.507 64.560 63.100 -0.078 0.000 0.834 200 P CB -0.167 31.509 31.700 -0.040 0.000 0.783 201 D N -2.617 117.741 120.400 -0.070 0.000 2.339 201 D HA 0.034 4.673 4.640 -0.002 0.000 0.217 201 D C 0.196 176.504 176.300 0.012 0.000 1.050 201 D CA 0.078 54.066 54.000 -0.020 0.000 0.856 201 D CB -0.744 40.047 40.800 -0.014 0.000 0.922 201 D HN -0.091 nan 8.370 nan 0.000 0.518 202 S N -2.394 113.324 115.700 0.031 0.000 3.476 202 S HA -0.265 4.204 4.470 -0.002 0.000 0.309 202 S C 1.365 176.080 174.600 0.191 0.000 1.222 202 S CA 1.252 59.517 58.200 0.109 0.000 0.922 202 S CB -2.291 60.924 63.200 0.025 0.000 1.023 202 S HN 0.779 nan 8.310 nan 0.000 0.591 203 Q N -0.538 119.341 119.800 0.132 0.000 2.394 203 Q HA 0.639 4.978 4.340 -0.002 0.000 0.218 203 Q C 0.672 176.748 176.000 0.127 0.000 0.907 203 Q CA 1.058 56.936 55.803 0.124 0.000 0.919 203 Q CB 0.199 28.978 28.738 0.069 0.000 1.051 203 Q HN 0.705 nan 8.270 nan 0.000 0.538 204 L N 0.642 121.925 121.223 0.100 0.000 2.334 204 L HA 0.718 5.057 4.340 -0.002 0.000 0.273 204 L C -0.957 175.938 176.870 0.042 0.000 1.013 204 L CA -1.251 53.635 54.840 0.077 0.000 0.816 204 L CB 2.126 44.230 42.059 0.076 0.000 1.278 204 L HN 0.369 nan 8.230 nan 0.000 0.431 205 L N 3.309 124.519 121.223 -0.023 0.000 2.343 205 L HA 0.572 4.911 4.340 -0.002 0.000 0.278 205 L C -0.911 175.932 176.870 -0.046 0.000 0.996 205 L CA -0.301 54.403 54.840 -0.227 0.000 0.831 205 L CB 1.736 43.552 42.059 -0.406 0.000 1.232 205 L HN 0.238 nan 8.230 nan 0.000 0.413 206 V N 3.961 123.831 119.914 -0.073 0.000 2.394 206 V HA 0.698 4.817 4.120 -0.002 0.000 0.282 206 V C 0.247 176.276 176.094 -0.109 0.000 1.031 206 V CA -0.123 62.089 62.300 -0.147 0.000 0.881 206 V CB 1.755 33.317 31.823 -0.436 0.000 0.982 206 V HN 0.901 nan 8.190 nan 0.000 0.451 207 T N 2.222 116.765 114.554 -0.020 0.000 2.876 207 T HA 0.884 5.233 4.350 -0.002 0.000 0.289 207 T C -0.457 174.282 174.700 0.065 0.000 1.014 207 T CA -0.472 61.661 62.100 0.055 0.000 0.986 207 T CB 1.995 70.976 68.868 0.187 0.000 1.021 207 T HN 0.965 nan 8.240 nan 0.000 0.458 208 A N 1.676 124.489 122.820 -0.012 0.000 2.354 208 A HA 0.935 5.254 4.320 -0.002 0.000 0.321 208 A C -0.018 177.415 177.584 -0.251 0.000 1.125 208 A CA -0.828 51.167 52.037 -0.070 0.000 0.799 208 A CB 1.683 20.657 19.000 -0.043 0.000 1.293 208 A HN 1.335 nan 8.150 nan 0.000 0.452 209 S N -0.649 114.868 115.700 -0.306 0.000 2.550 209 S HA 0.428 4.897 4.470 -0.002 0.000 0.270 209 S C -0.413 174.016 174.600 -0.286 0.000 1.145 209 S CA -0.423 57.494 58.200 -0.472 0.000 0.852 209 S CB 1.353 63.910 63.200 -1.071 0.000 1.119 209 S HN 0.556 nan 8.310 nan 0.000 0.465 210 D N 1.613 121.772 120.400 -0.401 0.000 2.221 210 D HA -0.084 4.555 4.640 -0.002 0.000 0.204 210 D C 1.305 177.547 176.300 -0.098 0.000 0.982 210 D CA 1.714 55.406 54.000 -0.513 0.000 0.857 210 D CB -0.133 40.055 40.800 -1.021 0.000 0.934 210 D HN 0.766 nan 8.370 nan 0.000 0.475 211 D N -0.918 119.462 120.400 -0.033 0.000 2.378 211 D HA 0.004 4.643 4.640 -0.002 0.000 0.222 211 D C 1.633 178.012 176.300 0.133 0.000 0.980 211 D CA 1.021 55.114 54.000 0.155 0.000 0.907 211 D CB -0.440 40.543 40.800 0.306 0.000 0.899 211 D HN 0.236 nan 8.370 nan 0.000 0.527 212 G N -1.159 107.673 108.800 0.054 0.000 2.176 212 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.253 212 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.253 212 G C -0.220 174.620 174.900 -0.102 0.000 0.979 212 G CA 0.161 45.246 45.100 -0.026 0.000 0.641 212 G HN 0.413 nan 8.290 nan 0.000 0.530 213 Y N 0.034 120.393 120.300 0.099 0.000 2.334 213 Y HA 0.700 5.249 4.550 -0.001 0.000 0.328 213 Y C 1.003 176.970 175.900 0.112 0.000 1.130 213 Y CA -0.898 57.266 58.100 0.107 0.000 1.163 213 Y CB 1.116 39.658 38.460 0.136 0.000 1.207 213 Y HN 0.099 nan 8.280 nan 0.000 0.471 214 I N 3.719 124.383 120.570 0.156 0.000 2.377 214 I HA 0.347 4.516 4.170 -0.002 0.000 0.293 214 I C -0.561 175.556 176.117 -0.000 0.000 0.987 214 I CA -0.750 60.572 61.300 0.037 0.000 1.185 214 I CB 1.272 39.176 38.000 -0.160 0.000 1.341 214 I HN 0.470 nan 8.210 nan 0.000 0.455 215 K N 6.612 127.020 120.400 0.014 0.000 2.259 215 K HA 0.681 5.000 4.320 -0.002 0.000 0.252 215 K C -1.079 175.389 176.600 -0.220 0.000 0.936 215 K CA -0.667 55.520 56.287 -0.167 0.000 0.810 215 K CB 2.589 34.943 32.500 -0.244 0.000 1.143 215 K HN 0.457 nan 8.250 nan 0.000 0.427 216 I N 3.352 123.708 120.570 -0.358 0.000 2.389 216 I HA 0.289 4.458 4.170 -0.002 0.000 0.288 216 I C -1.128 174.764 176.117 -0.375 0.000 0.999 216 I CA -0.770 60.385 61.300 -0.242 0.000 1.129 216 I CB 0.838 38.759 38.000 -0.133 0.000 1.288 216 I HN 0.472 nan 8.210 nan 0.000 0.444 217 Y N 2.558 122.797 120.300 -0.101 0.000 2.409 217 Y HA 0.437 4.986 4.550 -0.002 0.000 0.339 217 Y C 0.717 176.574 175.900 -0.072 0.000 1.033 217 Y CA -0.718 57.321 58.100 -0.102 0.000 1.094 217 Y CB 1.274 39.653 38.460 -0.135 0.000 1.210 217 Y HN 0.626 nan 8.280 nan 0.000 0.456 218 D N 1.362 121.808 120.400 0.076 0.000 2.351 218 D HA 0.335 4.975 4.640 -0.002 0.000 0.251 218 D C 0.731 177.056 176.300 0.041 0.000 1.137 218 D CA -0.275 53.755 54.000 0.050 0.000 0.879 218 D CB 1.345 42.157 40.800 0.020 0.000 1.181 218 D HN 0.493 nan 8.370 nan 0.000 0.448 219 V N 1.915 121.863 119.914 0.058 0.000 2.407 219 V HA -0.028 4.091 4.120 -0.002 0.000 0.245 219 V C 3.313 179.390 176.094 -0.028 0.000 1.041 219 V CA 2.341 64.660 62.300 0.033 0.000 1.040 219 V CB -0.863 31.061 31.823 0.168 0.000 0.671 219 V HN 0.896 nan 8.190 nan 0.000 0.455 220 Q N -0.197 119.621 119.800 0.031 0.000 1.975 220 Q HA -0.355 3.984 4.340 -0.002 0.000 0.205 220 Q C 2.093 178.088 176.000 -0.008 0.000 0.990 220 Q CA 3.092 58.922 55.803 0.044 0.000 0.845 220 Q CB -1.730 27.047 28.738 0.065 0.000 0.913 220 Q HN 0.934 nan 8.270 nan 0.000 0.420 221 H N -2.113 116.938 119.070 -0.032 0.000 2.529 221 H HA 0.604 5.159 4.556 -0.002 0.000 0.277 221 H C 2.134 177.356 175.328 -0.177 0.000 0.999 221 H CA 1.825 57.832 56.048 -0.069 0.000 1.256 221 H CB -0.318 29.422 29.762 -0.037 0.000 1.402 221 H HN 1.745 nan 8.280 nan 0.000 0.566 222 A N -0.551 122.144 122.820 -0.210 0.000 2.899 222 A HA -0.221 4.098 4.320 -0.002 0.000 0.257 222 A C 1.107 178.614 177.584 -0.130 0.000 1.335 222 A CA 1.389 53.235 52.037 -0.317 0.000 0.924 222 A CB -3.036 15.435 19.000 -0.881 0.000 1.105 222 A HN 1.736 nan 8.150 nan 0.000 0.765 223 N N -1.173 117.503 118.700 -0.040 0.000 2.489 223 N HA 0.647 5.386 4.740 -0.002 0.000 0.284 223 N C -0.222 175.319 175.510 0.052 0.000 1.158 223 N CA -0.143 52.912 53.050 0.009 0.000 0.965 223 N CB 1.601 40.067 38.487 -0.035 0.000 1.195 223 N HN 1.443 nan 8.380 nan 0.000 0.506 224 L N 0.512 121.711 121.223 -0.040 0.000 2.360 224 L HA 0.575 4.914 4.340 -0.002 0.000 0.276 224 L C 1.108 177.830 176.870 -0.246 0.000 1.121 224 L CA 0.167 54.798 54.840 -0.348 0.000 0.845 224 L CB 0.200 42.033 42.059 -0.376 0.000 1.143 224 L HN 0.903 nan 8.230 nan 0.000 0.452 225 A N 3.688 126.344 122.820 -0.272 0.000 1.973 225 A HA 0.668 4.987 4.320 -0.002 0.000 0.210 225 A C 0.850 178.344 177.584 -0.149 0.000 1.200 225 A CA 0.752 52.697 52.037 -0.152 0.000 0.707 225 A CB -0.319 18.624 19.000 -0.095 0.000 0.862 225 A HN 0.895 nan 8.150 nan 0.000 0.461 226 G N -2.224 106.453 108.800 -0.206 0.000 2.623 226 G HA2 0.505 4.464 3.960 -0.002 0.000 0.290 226 G HA3 0.505 4.464 3.960 -0.002 0.000 0.290 226 G C -1.387 173.398 174.900 -0.192 0.000 1.437 226 G CA -0.072 44.935 45.100 -0.154 0.000 0.798 226 G HN 0.133 nan 8.290 nan 0.000 0.488 227 T N 0.992 115.470 114.554 -0.126 0.000 2.881 227 T HA 0.576 4.925 4.350 -0.002 0.000 0.290 227 T C -0.368 174.324 174.700 -0.014 0.000 1.000 227 T CA -0.418 61.627 62.100 -0.091 0.000 0.978 227 T CB 1.309 70.112 68.868 -0.108 0.000 0.997 227 T HN 0.457 nan 8.240 nan 0.000 0.443 228 L N 2.407 123.609 121.223 -0.035 0.000 2.287 228 L HA 0.713 5.052 4.340 -0.002 0.000 0.287 228 L C 0.833 177.717 176.870 0.024 0.000 1.022 228 L CA -0.792 53.990 54.840 -0.096 0.000 0.814 228 L CB 1.030 42.753 42.059 -0.559 0.000 1.217 228 L HN 0.807 nan 8.230 nan 0.000 0.420 229 S N 1.106 116.870 115.700 0.107 0.000 2.585 229 S HA 0.761 5.231 4.470 -0.002 0.000 0.277 229 S C 0.899 175.572 174.600 0.123 0.000 1.241 229 S CA 0.270 58.485 58.200 0.026 0.000 1.041 229 S CB 1.335 64.563 63.200 0.047 0.000 0.987 229 S HN 0.880 nan 8.310 nan 0.000 0.512 230 G N 0.890 109.716 108.800 0.044 0.000 3.751 230 G HA2 0.057 4.016 3.960 -0.002 0.000 0.216 230 G HA3 0.057 4.016 3.960 -0.002 0.000 0.216 230 G C -0.143 174.695 174.900 -0.102 0.000 0.911 230 G CA -0.379 44.755 45.100 0.056 0.000 0.869 230 G HN 0.668 nan 8.290 nan 0.000 0.462 231 H N 0.810 119.920 119.070 0.067 0.000 2.473 231 H HA 0.647 5.202 4.556 -0.002 0.000 0.327 231 H C 1.028 176.332 175.328 -0.040 0.000 1.105 231 H CA 0.349 56.407 56.048 0.017 0.000 1.280 231 H CB 1.932 31.711 29.762 0.028 0.000 1.450 231 H HN 0.228 nan 8.280 nan 0.000 0.492 232 A N 2.569 125.455 122.820 0.111 0.000 2.251 232 A HA 0.122 4.441 4.320 -0.002 0.000 0.209 232 A C 1.221 178.814 177.584 0.016 0.000 1.187 232 A CA 0.671 52.730 52.037 0.036 0.000 0.823 232 A CB 0.352 19.372 19.000 0.033 0.000 0.846 232 A HN 0.522 nan 8.150 nan 0.000 0.486 233 S N -2.359 113.356 115.700 0.025 0.000 3.070 233 S HA 0.509 4.978 4.470 -0.002 0.000 0.320 233 S C -1.720 172.934 174.600 0.091 0.000 1.215 233 S CA -0.719 57.480 58.200 -0.002 0.000 0.956 233 S CB -0.016 63.091 63.200 -0.156 0.000 1.337 233 S HN 0.326 nan 8.310 nan 0.000 0.639 234 W N 2.394 123.591 121.300 -0.171 0.000 2.223 234 W HA 0.342 5.002 4.660 -0.001 0.000 0.334 234 W C -0.214 176.120 176.519 -0.308 0.000 1.334 234 W CA -0.949 56.265 57.345 -0.219 0.000 1.246 234 W CB -0.687 28.619 29.460 -0.256 0.000 1.184 234 W HN 0.266 nan 8.180 nan 0.000 0.563 235 V N 5.857 125.731 119.914 -0.067 0.000 2.406 235 V HA 0.092 4.212 4.120 -0.002 0.000 0.272 235 V C 0.981 176.972 176.094 -0.173 0.000 1.043 235 V CA -0.322 61.846 62.300 -0.220 0.000 0.915 235 V CB 0.786 32.547 31.823 -0.103 0.000 0.988 235 V HN 0.544 nan 8.190 nan 0.000 0.466 236 L N 3.279 124.366 121.223 -0.227 0.000 2.408 236 L HA 0.349 4.688 4.340 -0.002 0.000 0.215 236 L C 0.900 177.749 176.870 -0.035 0.000 1.081 236 L CA 0.598 55.318 54.840 -0.200 0.000 0.840 236 L CB 0.218 42.000 42.059 -0.461 0.000 1.002 236 L HN 0.705 nan 8.230 nan 0.000 0.468 237 N N -0.308 118.381 118.700 -0.019 0.000 2.367 237 N HA 0.406 5.145 4.740 -0.002 0.000 0.278 237 N C -1.605 173.971 175.510 0.109 0.000 1.117 237 N CA -0.266 52.828 53.050 0.072 0.000 0.867 237 N CB 3.267 41.818 38.487 0.107 0.000 1.649 237 N HN -0.199 nan 8.380 nan 0.000 0.479 238 V N -0.578 119.414 119.914 0.131 0.000 2.709 238 V HA 1.011 5.131 4.120 -0.002 0.000 0.308 238 V C -0.790 175.426 176.094 0.203 0.000 1.062 238 V CA -0.684 61.719 62.300 0.171 0.000 0.901 238 V CB 1.074 32.910 31.823 0.022 0.000 1.003 238 V HN 0.784 nan 8.190 nan 0.000 0.425 239 A N 3.532 126.528 122.820 0.294 0.000 2.486 239 A HA 0.888 5.207 4.320 -0.002 0.000 0.300 239 A C -1.445 176.416 177.584 0.462 0.000 1.048 239 A CA -0.478 51.775 52.037 0.360 0.000 0.696 239 A CB 1.646 20.859 19.000 0.355 0.000 1.278 239 A HN 0.830 nan 8.150 nan 0.000 0.405 240 F N 0.714 120.905 119.950 0.403 0.000 2.379 240 F HA 0.458 4.984 4.527 -0.001 0.000 0.332 240 F C 0.922 176.858 175.800 0.227 0.000 1.096 240 F CA -0.061 58.155 58.000 0.359 0.000 1.105 240 F CB 1.374 40.512 39.000 0.230 0.000 1.189 240 F HN 0.694 nan 8.300 nan 0.000 0.515 241 C N 6.869 126.226 119.300 0.095 0.000 2.593 241 C HA 0.236 4.695 4.460 -0.002 0.000 0.409 241 C C -1.021 173.945 174.990 -0.041 0.000 1.304 241 C CA -1.536 57.139 59.018 -0.573 0.000 2.007 241 C CB 0.374 27.678 27.740 -0.726 0.000 2.614 241 C HN 0.665 nan 8.230 nan 0.000 0.585 242 P HA -0.150 nan 4.420 nan 0.000 0.217 242 P C 1.051 178.366 177.300 0.026 0.000 1.148 242 P CA 1.635 64.746 63.100 0.018 0.000 0.828 242 P CB -0.103 31.598 31.700 0.002 0.000 0.783 243 D N -1.340 119.067 120.400 0.012 0.000 2.392 243 D HA -0.162 4.477 4.640 -0.002 0.000 0.228 243 D C 0.503 176.841 176.300 0.063 0.000 1.003 243 D CA 0.749 54.773 54.000 0.040 0.000 0.917 243 D CB -0.949 39.885 40.800 0.056 0.000 0.890 243 D HN 0.077 nan 8.370 nan 0.000 0.532 244 D N -2.519 117.945 120.400 0.106 0.000 2.946 244 D HA -0.231 4.408 4.640 -0.002 0.000 0.202 244 D C 1.211 177.630 176.300 0.198 0.000 1.068 244 D CA 2.232 56.301 54.000 0.115 0.000 1.011 244 D CB -1.290 39.528 40.800 0.030 0.000 1.105 244 D HN 0.580 nan 8.370 nan 0.000 0.425 245 T N -2.657 111.991 114.554 0.157 0.000 3.026 245 T HA 0.237 4.586 4.350 -0.002 0.000 0.245 245 T C 0.631 175.323 174.700 -0.015 0.000 1.004 245 T CA 0.455 62.574 62.100 0.031 0.000 1.069 245 T CB 0.023 68.785 68.868 -0.177 0.000 1.005 245 T HN 0.330 nan 8.240 nan 0.000 0.472 246 H N 0.129 119.305 119.070 0.177 0.000 2.479 246 H HA 0.612 5.167 4.556 -0.001 0.000 0.335 246 H C -0.781 174.599 175.328 0.087 0.000 1.142 246 H CA -0.764 55.343 56.048 0.099 0.000 1.234 246 H CB 1.299 31.103 29.762 0.070 0.000 1.503 246 H HN 0.494 nan 8.280 nan 0.000 0.510 247 F N 0.010 120.013 119.950 0.088 0.000 2.629 247 F HA 0.669 5.195 4.527 -0.002 0.000 0.316 247 F C -1.767 174.230 175.800 0.328 0.000 1.081 247 F CA -1.253 56.728 58.000 -0.032 0.000 0.954 247 F CB 0.820 39.340 39.000 -0.799 0.000 1.337 247 F HN 0.408 nan 8.300 nan 0.000 0.474 248 V N 1.987 122.238 119.914 0.562 0.000 2.680 248 V HA 0.842 4.961 4.120 -0.002 0.000 0.309 248 V C -1.020 175.364 176.094 0.484 0.000 1.052 248 V CA 0.020 62.545 62.300 0.375 0.000 0.908 248 V CB 2.001 33.910 31.823 0.143 0.000 1.001 248 V HN 1.291 nan 8.190 nan 0.000 0.431 249 S N 4.004 119.988 115.700 0.474 0.000 2.568 249 S HA 0.897 5.366 4.470 -0.002 0.000 0.293 249 S C -0.552 174.235 174.600 0.312 0.000 1.089 249 S CA -0.198 58.292 58.200 0.483 0.000 0.945 249 S CB 1.847 65.525 63.200 0.795 0.000 1.077 249 S HN 1.552 nan 8.310 nan 0.000 0.485 250 S N 0.412 116.172 115.700 0.101 0.000 2.570 250 S HA 0.883 5.352 4.470 -0.002 0.000 0.286 250 S C -0.611 173.786 174.600 -0.339 0.000 1.099 250 S CA -0.585 57.571 58.200 -0.074 0.000 0.913 250 S CB 1.593 64.757 63.200 -0.060 0.000 1.085 250 S HN 1.441 nan 8.310 nan 0.000 0.480 251 S N 0.455 115.925 115.700 -0.384 0.000 2.596 251 S HA 0.534 5.003 4.470 -0.002 0.000 0.270 251 S C 0.673 175.061 174.600 -0.352 0.000 1.155 251 S CA -0.356 57.566 58.200 -0.463 0.000 0.827 251 S CB 1.195 63.978 63.200 -0.695 0.000 1.130 251 S HN 0.725 nan 8.310 nan 0.000 0.467 252 S N 1.430 116.914 115.700 -0.361 0.000 2.419 252 S HA -0.121 4.348 4.470 -0.002 0.000 0.235 252 S C 1.162 175.620 174.600 -0.237 0.000 1.019 252 S CA 1.759 59.736 58.200 -0.372 0.000 0.982 252 S CB -0.603 62.308 63.200 -0.482 0.000 0.789 252 S HN 0.877 nan 8.310 nan 0.000 0.490 253 D N 0.815 121.122 120.400 -0.155 0.000 2.371 253 D HA -0.052 4.587 4.640 -0.002 0.000 0.234 253 D C 0.416 176.723 176.300 0.011 0.000 1.049 253 D CA 0.266 54.236 54.000 -0.051 0.000 0.907 253 D CB -0.527 40.287 40.800 0.024 0.000 0.891 253 D HN 0.368 nan 8.370 nan 0.000 0.531 254 K N -1.483 118.898 120.400 -0.032 0.000 3.509 254 K HA -0.144 4.175 4.320 -0.002 0.000 0.302 254 K C -0.129 176.522 176.600 0.084 0.000 1.355 254 K CA 0.937 57.246 56.287 0.037 0.000 0.953 254 K CB -2.393 30.166 32.500 0.099 0.000 1.321 254 K HN 0.460 nan 8.250 nan 0.000 0.461 255 S N -0.312 115.403 115.700 0.025 0.000 2.607 255 S HA 0.745 5.214 4.470 -0.002 0.000 0.303 255 S C -0.097 174.485 174.600 -0.030 0.000 1.086 255 S CA -0.770 57.400 58.200 -0.052 0.000 0.995 255 S CB 2.837 65.946 63.200 -0.152 0.000 1.084 255 S HN 0.035 nan 8.310 nan 0.000 0.507 256 V N 2.127 121.996 119.914 -0.074 0.000 2.487 256 V HA 0.544 4.663 4.120 -0.002 0.000 0.298 256 V C -0.407 175.589 176.094 -0.164 0.000 1.028 256 V CA -0.625 61.672 62.300 -0.005 0.000 0.860 256 V CB 1.501 33.378 31.823 0.090 0.000 0.991 256 V HN 0.923 nan 8.190 nan 0.000 0.427 257 K N 3.202 123.533 120.400 -0.115 0.000 2.324 257 K HA 0.762 5.081 4.320 -0.002 0.000 0.253 257 K C -1.344 174.987 176.600 -0.449 0.000 0.932 257 K CA -0.744 55.272 56.287 -0.452 0.000 0.799 257 K CB 2.696 34.824 32.500 -0.621 0.000 1.154 257 K HN 0.425 nan 8.250 nan 0.000 0.425 258 V N 2.866 122.376 119.914 -0.673 0.000 2.398 258 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 258 V C -1.045 174.627 176.094 -0.705 0.000 1.026 258 V CA -0.734 61.273 62.300 -0.489 0.000 0.868 258 V CB 0.558 32.126 31.823 -0.425 0.000 0.982 258 V HN 0.664 nan 8.190 nan 0.000 0.443 259 W N 1.693 122.706 121.300 -0.478 0.000 2.719 259 W HA 0.554 5.213 4.660 -0.001 0.000 0.352 259 W C -0.313 176.045 176.519 -0.268 0.000 1.085 259 W CA -0.657 56.355 57.345 -0.555 0.000 1.187 259 W CB 1.065 29.788 29.460 -1.228 0.000 1.417 259 W HN 0.388 nan 8.180 nan 0.000 0.557 260 D N 1.297 121.764 120.400 0.112 0.000 2.427 260 D HA 0.256 4.895 4.640 -0.002 0.000 0.226 260 D C 1.093 177.455 176.300 0.103 0.000 1.076 260 D CA -0.085 53.958 54.000 0.070 0.000 0.849 260 D CB 1.432 42.268 40.800 0.060 0.000 1.052 260 D HN 0.388 nan 8.370 nan 0.000 0.515 261 V N 4.275 124.275 119.914 0.144 0.000 2.380 261 V HA -0.182 3.937 4.120 -0.002 0.000 0.251 261 V C 1.979 178.162 176.094 0.149 0.000 1.063 261 V CA 2.628 65.074 62.300 0.244 0.000 1.055 261 V CB -0.813 31.219 31.823 0.348 0.000 0.657 261 V HN 0.603 nan 8.190 nan 0.000 0.455 262 G N -0.151 108.702 108.800 0.088 0.000 2.404 262 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.214 262 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.214 262 G C 1.698 176.631 174.900 0.055 0.000 1.189 262 G CA 1.952 47.088 45.100 0.060 0.000 0.789 262 G HN 0.832 nan 8.290 nan 0.000 0.533 263 T N -2.348 112.238 114.554 0.054 0.000 3.088 263 T HA 0.149 4.498 4.350 -0.002 0.000 0.259 263 T C 1.295 176.040 174.700 0.074 0.000 1.122 263 T CA 0.442 62.574 62.100 0.053 0.000 1.095 263 T CB -0.050 68.844 68.868 0.044 0.000 0.930 263 T HN 0.407 nan 8.240 nan 0.000 0.508 264 R N 1.428 121.991 120.500 0.105 0.000 3.641 264 R HA -0.134 4.205 4.340 -0.002 0.000 0.286 264 R C -0.296 176.124 176.300 0.201 0.000 1.153 264 R CA 0.918 57.100 56.100 0.136 0.000 0.775 264 R CB -2.941 27.407 30.300 0.080 0.000 1.215 264 R HN 0.794 nan 8.270 nan 0.000 0.474 265 T N -4.238 110.437 114.554 0.202 0.000 2.916 265 T HA 0.468 4.817 4.350 -0.002 0.000 0.292 265 T C 0.213 174.950 174.700 0.062 0.000 1.055 265 T CA -0.897 61.303 62.100 0.168 0.000 1.009 265 T CB 2.366 71.265 68.868 0.052 0.000 1.118 265 T HN 0.272 nan 8.240 nan 0.000 0.497 266 C N 1.804 120.975 119.300 -0.215 0.000 2.576 266 C HA 0.689 5.148 4.460 -0.002 0.000 0.401 266 C C 1.784 176.516 174.990 -0.431 0.000 1.314 266 C CA 0.339 58.950 59.018 -0.677 0.000 1.855 266 C CB -1.401 25.799 27.740 -0.900 0.000 2.537 266 C HN 0.919 nan 8.230 nan 0.000 0.578 267 V N 4.499 124.143 119.914 -0.450 0.000 3.307 267 V HA 0.279 4.398 4.120 -0.002 0.000 0.253 267 V C 0.688 176.520 176.094 -0.437 0.000 1.149 267 V CA 1.488 63.592 62.300 -0.326 0.000 1.112 267 V CB -0.461 31.235 31.823 -0.212 0.000 0.777 267 V HN 0.976 nan 8.190 nan 0.000 0.464 268 H N -1.337 117.265 119.070 -0.779 0.000 3.094 268 H HA 0.610 5.165 4.556 -0.002 0.000 0.335 268 H C -1.493 173.260 175.328 -0.960 0.000 1.254 268 H CA -0.125 55.377 56.048 -0.908 0.000 1.240 268 H CB 1.894 30.856 29.762 -1.334 0.000 1.936 268 H HN 0.078 nan 8.280 nan 0.000 0.536 269 T N 3.837 117.642 114.554 -1.248 0.000 2.886 269 T HA 0.427 4.776 4.350 -0.002 0.000 0.292 269 T C -1.256 172.747 174.700 -1.162 0.000 1.012 269 T CA -0.537 60.905 62.100 -1.097 0.000 0.982 269 T CB 0.473 68.744 68.868 -0.996 0.000 1.018 269 T HN 0.237 nan 8.240 nan 0.000 0.451 270 F N 1.903 121.473 119.950 -0.633 0.000 2.427 270 F HA 0.532 5.058 4.527 -0.002 0.000 0.346 270 F C 0.302 175.849 175.800 -0.421 0.000 1.120 270 F CA -1.404 56.347 58.000 -0.415 0.000 1.033 270 F CB 0.893 39.582 39.000 -0.518 0.000 1.126 270 F HN 0.581 nan 8.300 nan 0.000 0.462 271 F N 0.406 120.461 119.950 0.176 0.000 2.654 271 F HA 0.101 4.627 4.527 -0.001 0.000 0.303 271 F C 1.373 177.285 175.800 0.187 0.000 1.099 271 F CA -0.449 57.633 58.000 0.137 0.000 1.270 271 F CB -0.021 39.005 39.000 0.044 0.000 1.024 271 F HN 0.372 nan 8.300 nan 0.000 0.548 272 D N -1.592 119.040 120.400 0.387 0.000 2.324 272 D HA -0.072 4.567 4.640 -0.002 0.000 0.235 272 D C 0.276 176.726 176.300 0.249 0.000 1.095 272 D CA 0.321 54.480 54.000 0.267 0.000 0.871 272 D CB -0.735 40.162 40.800 0.162 0.000 0.906 272 D HN 0.221 nan 8.370 nan 0.000 0.522 273 H N 0.171 119.420 119.070 0.299 0.000 2.467 273 H HA 0.188 4.743 4.556 -0.001 0.000 0.331 273 H C 0.184 175.594 175.328 0.137 0.000 1.120 273 H CA -0.221 55.947 56.048 0.200 0.000 1.270 273 H CB 1.797 31.622 29.762 0.105 0.000 1.466 273 H HN -0.038 nan 8.280 nan 0.000 0.504 274 Q N 1.717 121.638 119.800 0.202 0.000 2.247 274 Q HA 0.105 4.444 4.340 -0.002 0.000 0.204 274 Q C -0.295 175.769 176.000 0.107 0.000 0.872 274 Q CA -0.017 55.864 55.803 0.130 0.000 0.951 274 Q CB 0.397 29.189 28.738 0.091 0.000 1.099 274 Q HN 0.655 nan 8.270 nan 0.000 0.501 275 D N -1.461 119.013 120.400 0.124 0.000 2.768 275 D HA 0.175 4.814 4.640 -0.002 0.000 0.327 275 D C -0.958 175.348 176.300 0.011 0.000 1.302 275 D CA -0.617 53.423 54.000 0.066 0.000 0.897 275 D CB 0.916 41.768 40.800 0.087 0.000 1.420 275 D HN 0.063 nan 8.370 nan 0.000 0.494 276 Q N 0.295 120.062 119.800 -0.055 0.000 2.269 276 Q HA 0.246 4.585 4.340 -0.002 0.000 0.300 276 Q C -0.367 175.499 176.000 -0.222 0.000 1.070 276 Q CA 0.246 55.917 55.803 -0.220 0.000 0.957 276 Q CB 0.711 29.232 28.738 -0.363 0.000 1.131 276 Q HN 0.115 nan 8.270 nan 0.000 0.377 277 V N 3.537 123.257 119.914 -0.324 0.000 2.333 277 V HA 0.057 4.176 4.120 -0.002 0.000 0.274 277 V C -0.106 175.828 176.094 -0.267 0.000 1.028 277 V CA -0.306 61.806 62.300 -0.313 0.000 0.851 277 V CB 0.407 31.985 31.823 -0.407 0.000 1.000 277 V HN 0.881 nan 8.190 nan 0.000 0.456 278 W N 3.020 124.255 121.300 -0.108 0.000 2.762 278 W HA 0.431 5.090 4.660 -0.002 0.000 0.265 278 W C 1.270 177.769 176.519 -0.033 0.000 1.263 278 W CA 0.390 57.687 57.345 -0.079 0.000 1.411 278 W CB 0.533 29.956 29.460 -0.062 0.000 1.065 278 W HN 0.671 nan 8.180 nan 0.000 0.609 279 G N 0.407 109.327 108.800 0.200 0.000 2.687 279 G HA2 0.525 4.484 3.960 -0.002 0.000 0.301 279 G HA3 0.525 4.484 3.960 -0.002 0.000 0.301 279 G C -1.674 173.293 174.900 0.112 0.000 1.416 279 G CA -0.566 44.631 45.100 0.162 0.000 1.005 279 G HN -0.035 nan 8.290 nan 0.000 0.509 280 V N -1.034 118.962 119.914 0.136 0.000 2.888 280 V HA 0.882 5.001 4.120 -0.002 0.000 0.309 280 V C -1.147 175.057 176.094 0.182 0.000 1.114 280 V CA -1.337 61.046 62.300 0.139 0.000 0.940 280 V CB 2.180 34.079 31.823 0.125 0.000 1.021 280 V HN 0.655 nan 8.190 nan 0.000 0.426 281 K N 2.004 122.520 120.400 0.193 0.000 2.532 281 K HA 0.551 4.870 4.320 -0.002 0.000 0.265 281 K C -1.792 174.936 176.600 0.213 0.000 0.948 281 K CA -0.482 55.965 56.287 0.267 0.000 0.842 281 K CB 2.702 35.405 32.500 0.339 0.000 1.392 281 K HN 0.805 nan 8.250 nan 0.000 0.436 282 Y N 1.537 121.962 120.300 0.209 0.000 2.307 282 Y HA 0.081 4.631 4.550 -0.001 0.000 0.324 282 Y C 1.478 177.314 175.900 -0.106 0.000 1.238 282 Y CA -0.107 58.036 58.100 0.073 0.000 1.280 282 Y CB 0.866 39.378 38.460 0.087 0.000 1.248 282 Y HN 0.652 nan 8.280 nan 0.000 0.508 283 N N 0.299 118.770 118.700 -0.382 0.000 2.294 283 N HA 0.046 4.785 4.740 -0.002 0.000 0.275 283 N C 1.242 176.541 175.510 -0.352 0.000 1.291 283 N CA 0.298 52.782 53.050 -0.945 0.000 0.933 283 N CB -0.289 37.128 38.487 -1.784 0.000 1.096 283 N HN 0.755 nan 8.380 nan 0.000 0.525 284 G N -0.816 107.784 108.800 -0.333 0.000 2.422 284 G HA2 -0.255 3.705 3.960 -0.002 0.000 0.218 284 G HA3 -0.255 3.705 3.960 -0.002 0.000 0.218 284 G C 0.919 175.779 174.900 -0.066 0.000 1.140 284 G CA 0.862 45.894 45.100 -0.113 0.000 0.775 284 G HN 0.837 nan 8.290 nan 0.000 0.545 285 N N -0.378 118.270 118.700 -0.087 0.000 2.214 285 N HA 0.204 4.943 4.740 -0.002 0.000 0.214 285 N C 1.367 176.858 175.510 -0.032 0.000 1.132 285 N CA 0.351 53.377 53.050 -0.040 0.000 0.856 285 N CB -0.091 38.382 38.487 -0.023 0.000 1.020 285 N HN 0.365 nan 8.380 nan 0.000 0.509 286 G N 0.486 109.268 108.800 -0.030 0.000 2.187 286 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.261 286 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.261 286 G C 0.835 175.791 174.900 0.094 0.000 1.000 286 G CA 0.951 46.071 45.100 0.034 0.000 0.718 286 G HN 0.768 nan 8.290 nan 0.000 0.519 287 S N -1.771 113.936 115.700 0.012 0.000 2.524 287 S HA 0.416 4.885 4.470 -0.002 0.000 0.216 287 S C 0.791 175.381 174.600 -0.017 0.000 0.987 287 S CA 0.562 58.759 58.200 -0.006 0.000 0.909 287 S CB 0.675 63.869 63.200 -0.010 0.000 0.781 287 S HN 0.362 nan 8.310 nan 0.000 0.521 288 K N 0.827 121.180 120.400 -0.078 0.000 2.426 288 K HA 0.582 4.901 4.320 -0.002 0.000 0.251 288 K C -1.299 175.235 176.600 -0.110 0.000 0.941 288 K CA -0.477 55.728 56.287 -0.135 0.000 0.808 288 K CB 2.173 34.467 32.500 -0.344 0.000 1.265 288 K HN 0.171 nan 8.250 nan 0.000 0.432 289 I N 1.186 121.751 120.570 -0.009 0.000 2.474 289 I HA 0.318 4.487 4.170 -0.002 0.000 0.294 289 I C -0.400 175.827 176.117 0.184 0.000 1.005 289 I CA -1.274 60.030 61.300 0.005 0.000 1.113 289 I CB 2.227 40.191 38.000 -0.059 0.000 1.289 289 I HN 0.149 nan 8.210 nan 0.000 0.436 290 V N 5.784 125.850 119.914 0.254 0.000 2.547 290 V HA 0.736 4.855 4.120 -0.002 0.000 0.299 290 V C -0.330 175.815 176.094 0.085 0.000 1.040 290 V CA -0.032 62.318 62.300 0.084 0.000 0.913 290 V CB 1.995 33.763 31.823 -0.091 0.000 0.992 290 V HN 0.849 nan 8.190 nan 0.000 0.449 291 S N 6.052 121.777 115.700 0.041 0.000 2.547 291 S HA 0.868 5.337 4.470 -0.002 0.000 0.281 291 S C -0.892 173.711 174.600 0.004 0.000 1.118 291 S CA -0.195 58.052 58.200 0.078 0.000 0.947 291 S CB 1.476 64.822 63.200 0.243 0.000 1.053 291 S HN 1.843 nan 8.310 nan 0.000 0.482 292 V N -0.388 119.521 119.914 -0.008 0.000 3.078 292 V HA 1.083 5.202 4.120 -0.002 0.000 0.311 292 V C 0.162 176.285 176.094 0.047 0.000 1.138 292 V CA 0.130 62.440 62.300 0.017 0.000 1.007 292 V CB 1.224 33.068 31.823 0.035 0.000 1.045 292 V HN 1.540 nan 8.190 nan 0.000 0.432 293 G N 0.906 109.779 108.800 0.122 0.000 2.578 293 G HA2 0.413 4.372 3.960 -0.002 0.000 0.302 293 G HA3 0.413 4.372 3.960 -0.002 0.000 0.302 293 G C -0.683 174.400 174.900 0.305 0.000 1.243 293 G CA 0.279 45.527 45.100 0.246 0.000 0.843 293 G HN 0.568 nan 8.290 nan 0.000 0.486 294 D N 0.297 120.901 120.400 0.339 0.000 2.219 294 D HA -0.005 4.634 4.640 -0.002 0.000 0.205 294 D C 1.839 178.250 176.300 0.184 0.000 0.970 294 D CA 1.553 55.727 54.000 0.290 0.000 0.851 294 D CB -0.063 40.901 40.800 0.274 0.000 0.943 294 D HN 0.520 nan 8.370 nan 0.000 0.488 295 D N -0.099 120.401 120.400 0.167 0.000 2.363 295 D HA -0.097 4.542 4.640 -0.002 0.000 0.226 295 D C 0.263 176.627 176.300 0.106 0.000 1.020 295 D CA 0.194 54.271 54.000 0.129 0.000 0.892 295 D CB -0.329 40.551 40.800 0.134 0.000 0.900 295 D HN 0.064 nan 8.370 nan 0.000 0.531 296 Q N -1.181 118.689 119.800 0.118 0.000 2.489 296 Q HA -0.209 4.130 4.340 -0.002 0.000 0.259 296 Q C -0.881 175.172 176.000 0.088 0.000 0.934 296 Q CA 1.029 56.902 55.803 0.117 0.000 1.131 296 Q CB -1.970 26.837 28.738 0.114 0.000 1.472 296 Q HN 0.597 nan 8.270 nan 0.000 0.560 297 E N 0.259 120.486 120.200 0.045 0.000 2.221 297 E HA 0.652 5.001 4.350 -0.002 0.000 0.268 297 E C -0.386 176.173 176.600 -0.069 0.000 0.933 297 E CA -0.899 55.495 56.400 -0.009 0.000 0.809 297 E CB 1.586 31.281 29.700 -0.009 0.000 1.190 297 E HN 0.113 nan 8.360 nan 0.000 0.406 298 I N 1.928 122.434 120.570 -0.106 0.000 2.339 298 I HA 0.246 4.415 4.170 -0.002 0.000 0.290 298 I C -0.308 175.805 176.117 -0.006 0.000 0.994 298 I CA -0.417 60.782 61.300 -0.167 0.000 1.191 298 I CB 0.826 38.573 38.000 -0.422 0.000 1.343 298 I HN 0.353 nan 8.210 nan 0.000 0.458 299 H N 6.293 125.235 119.070 -0.213 0.000 2.457 299 H HA 0.556 5.111 4.556 -0.002 0.000 0.335 299 H C -0.697 174.319 175.328 -0.520 0.000 1.115 299 H CA -1.056 54.745 56.048 -0.413 0.000 1.219 299 H CB 2.304 31.715 29.762 -0.585 0.000 1.471 299 H HN 0.286 nan 8.280 nan 0.000 0.491 300 I N 3.891 124.211 120.570 -0.417 0.000 2.389 300 I HA 0.157 4.326 4.170 -0.002 0.000 0.288 300 I C -0.869 174.964 176.117 -0.474 0.000 0.999 300 I CA -0.628 60.426 61.300 -0.410 0.000 1.129 300 I CB 0.939 38.672 38.000 -0.444 0.000 1.288 300 I HN 0.530 nan 8.210 nan 0.000 0.444 301 Y N 2.928 123.121 120.300 -0.178 0.000 2.387 301 Y HA 0.355 4.904 4.550 -0.002 0.000 0.336 301 Y C 0.411 176.261 175.900 -0.084 0.000 1.067 301 Y CA -0.746 57.211 58.100 -0.239 0.000 1.114 301 Y CB 1.049 39.184 38.460 -0.541 0.000 1.208 301 Y HN 0.440 nan 8.280 nan 0.000 0.458 302 D N 1.349 121.829 120.400 0.134 0.000 2.210 302 D HA 0.445 5.084 4.640 -0.002 0.000 0.249 302 D C -1.235 175.049 176.300 -0.028 0.000 1.078 302 D CA -0.109 53.931 54.000 0.066 0.000 0.875 302 D CB 0.739 41.581 40.800 0.072 0.000 1.175 302 D HN 0.550 nan 8.370 nan 0.000 0.440 303 C N 4.828 124.039 119.300 -0.148 0.000 2.561 303 C HA 0.674 5.133 4.460 -0.002 0.000 0.319 303 C C -1.853 172.901 174.990 -0.393 0.000 1.198 303 C CA -1.217 57.502 59.018 -0.498 0.000 1.665 303 C CB 1.514 29.102 27.740 -0.253 0.000 2.258 303 C HN 0.602 nan 8.230 nan 0.000 0.493 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 62.946 63.100 -0.257 0.000 0.800 304 P CB 0.000 31.560 31.700 -0.233 0.000 0.726