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 1hhj_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.801 174.900 -0.165 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 S N 0.074 115.684 115.700 -0.149 0.000 2.911 2 S HA -0.057 4.413 4.470 -0.000 0.000 0.837 2 S C -0.382 173.893 174.600 -0.542 0.000 0.825 2 S CA 0.293 58.371 58.200 -0.203 0.000 1.489 2 S CB -1.049 62.068 63.200 -0.138 0.000 1.063 2 S HN 0.937 nan 8.310 nan 0.000 0.469 3 H N 1.189 120.267 119.070 0.014 0.000 2.906 3 H HA 0.845 5.401 4.556 -0.000 0.000 0.337 3 H C -0.010 175.308 175.328 -0.015 0.000 1.257 3 H CA -0.136 55.898 56.048 -0.023 0.000 1.192 3 H CB 2.009 31.700 29.762 -0.119 0.000 1.912 3 H HN 0.834 nan 8.280 nan 0.000 0.573 4 S N 0.315 116.101 115.700 0.142 0.000 2.547 4 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 4 S C -0.987 173.694 174.600 0.136 0.000 1.150 4 S CA -0.962 57.300 58.200 0.102 0.000 0.850 4 S CB 2.431 65.659 63.200 0.046 0.000 1.118 4 S HN 0.589 nan 8.310 nan 0.000 0.461 5 M N 2.153 121.843 119.600 0.150 0.000 2.393 5 M HA 0.712 5.192 4.480 -0.000 0.000 0.316 5 M C -1.450 174.909 176.300 0.098 0.000 1.087 5 M CA -0.328 55.085 55.300 0.189 0.000 0.937 5 M CB 1.484 34.256 32.600 0.287 0.000 1.668 5 M HN 0.788 nan 8.290 nan 0.000 0.438 6 R N 3.274 123.736 120.500 -0.063 0.000 2.698 6 R HA 0.444 4.784 4.340 -0.000 0.000 0.275 6 R C -2.156 173.686 176.300 -0.763 0.000 1.001 6 R CA -0.603 55.278 56.100 -0.365 0.000 0.896 6 R CB 1.917 31.906 30.300 -0.519 0.000 1.218 6 R HN 0.742 nan 8.270 nan 0.000 0.462 7 Y N 1.485 121.310 120.300 -0.792 0.000 2.350 7 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 7 Y C -0.435 174.645 175.900 -1.366 0.000 0.961 7 Y CA -0.600 56.900 58.100 -1.001 0.000 1.100 7 Y CB 1.508 39.403 38.460 -0.941 0.000 1.179 7 Y HN 0.358 nan 8.280 nan 0.000 0.454 8 F N 4.004 123.551 119.950 -0.670 0.000 2.467 8 F HA 0.593 5.120 4.527 -0.000 0.000 0.336 8 F C -1.046 174.303 175.800 -0.751 0.000 1.123 8 F CA -1.144 56.557 58.000 -0.499 0.000 0.964 8 F CB 0.913 39.762 39.000 -0.251 0.000 1.136 8 F HN 0.200 nan 8.300 nan 0.000 0.447 9 F N 0.776 120.756 119.950 0.050 0.000 2.518 9 F HA 0.600 5.127 4.527 -0.000 0.000 0.323 9 F C -0.116 175.575 175.800 -0.182 0.000 1.129 9 F CA -0.916 57.002 58.000 -0.137 0.000 0.920 9 F CB 2.245 41.226 39.000 -0.033 0.000 1.160 9 F HN 0.229 nan 8.300 nan 0.000 0.440 10 T N 1.542 116.010 114.554 -0.144 0.000 2.815 10 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 10 T C -0.674 174.020 174.700 -0.010 0.000 1.000 10 T CA -0.703 61.364 62.100 -0.055 0.000 0.958 10 T CB 1.527 70.361 68.868 -0.057 0.000 0.944 10 T HN 0.494 nan 8.240 nan 0.000 0.442 11 S N 2.296 118.092 115.700 0.160 0.000 2.482 11 S HA 0.745 5.215 4.470 -0.000 0.000 0.303 11 S C -0.673 174.049 174.600 0.204 0.000 1.091 11 S CA -0.553 57.814 58.200 0.278 0.000 1.057 11 S CB 0.717 64.183 63.200 0.444 0.000 1.031 11 S HN 0.503 nan 8.310 nan 0.000 0.485 12 V N 4.302 124.317 119.914 0.168 0.000 2.483 12 V HA 0.450 4.570 4.120 -0.000 0.000 0.297 12 V C -0.046 176.123 176.094 0.125 0.000 1.027 12 V CA -1.002 61.373 62.300 0.125 0.000 0.855 12 V CB 1.719 33.583 31.823 0.068 0.000 0.995 12 V HN 0.967 nan 8.190 nan 0.000 0.424 13 S N 4.672 120.452 115.700 0.133 0.000 2.549 13 S HA 0.445 4.915 4.470 -0.000 0.000 0.279 13 S C 0.120 174.761 174.600 0.070 0.000 1.321 13 S CA -0.674 57.595 58.200 0.116 0.000 1.054 13 S CB 0.580 63.868 63.200 0.148 0.000 0.899 13 S HN 0.702 nan 8.310 nan 0.000 0.497 14 R N 1.791 122.329 120.500 0.062 0.000 3.301 14 R HA 0.272 4.612 4.340 -0.000 0.000 0.286 14 R C -2.850 173.472 176.300 0.036 0.000 1.386 14 R CA -1.831 54.293 56.100 0.039 0.000 1.607 14 R CB 0.108 30.430 30.300 0.038 0.000 1.305 14 R HN 0.471 nan 8.270 nan 0.000 0.637 15 P HA -0.074 nan 4.420 nan 0.000 0.261 15 P C 0.936 178.250 177.300 0.024 0.000 1.183 15 P CA 1.165 64.287 63.100 0.036 0.000 0.761 15 P CB 0.833 32.556 31.700 0.038 0.000 0.785 16 G N 3.754 112.569 108.800 0.024 0.000 2.458 16 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.237 16 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.237 16 G C 0.348 175.258 174.900 0.017 0.000 1.113 16 G CA 0.260 45.371 45.100 0.018 0.000 0.655 16 G HN 0.707 nan 8.290 nan 0.000 0.513 17 R N 0.258 120.768 120.500 0.018 0.000 3.301 17 R HA 0.582 4.922 4.340 -0.000 0.000 0.286 17 R C 0.831 177.144 176.300 0.022 0.000 1.386 17 R CA 0.344 56.454 56.100 0.016 0.000 1.607 17 R CB 0.286 30.592 30.300 0.011 0.000 1.305 17 R HN 1.873 nan 8.270 nan 0.000 0.637 18 G N 1.427 110.242 108.800 0.024 0.000 2.545 18 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 18 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 18 G C -1.039 173.885 174.900 0.039 0.000 1.314 18 G CA -0.433 44.685 45.100 0.029 0.000 0.906 18 G HN 0.502 nan 8.290 nan 0.000 0.563 19 E N 2.011 122.239 120.200 0.046 0.000 2.349 19 E HA 0.558 4.907 4.350 -0.000 0.000 0.265 19 E C -1.509 175.136 176.600 0.076 0.000 1.064 19 E CA -1.149 55.287 56.400 0.059 0.000 0.886 19 E CB 0.648 30.385 29.700 0.062 0.000 1.036 19 E HN 0.432 nan 8.360 nan 0.000 0.413 20 P HA 0.004 nan 4.420 nan 0.000 0.268 20 P C -0.712 176.681 177.300 0.154 0.000 1.208 20 P CA -0.108 63.066 63.100 0.123 0.000 0.777 20 P CB 0.532 32.319 31.700 0.145 0.000 0.875 21 R N 1.915 122.504 120.500 0.148 0.000 2.390 21 R HA 0.460 4.800 4.340 -0.000 0.000 0.291 21 R C -1.364 175.085 176.300 0.248 0.000 1.070 21 R CA -0.234 55.956 56.100 0.150 0.000 1.014 21 R CB -0.426 29.922 30.300 0.080 0.000 1.007 21 R HN 0.420 nan 8.270 nan 0.000 0.466 22 F N 6.471 126.488 119.950 0.113 0.000 2.562 22 F HA 0.511 5.038 4.527 -0.000 0.000 0.319 22 F C -1.489 174.417 175.800 0.176 0.000 1.154 22 F CA -1.137 56.961 58.000 0.163 0.000 0.931 22 F CB 1.109 40.254 39.000 0.241 0.000 1.198 22 F HN 0.308 nan 8.300 nan 0.000 0.444 23 I N 5.209 125.447 120.570 -0.554 0.000 2.474 23 I HA 0.707 4.877 4.170 -0.000 0.000 0.294 23 I C -0.501 175.270 176.117 -0.577 0.000 1.005 23 I CA -0.927 60.148 61.300 -0.376 0.000 1.113 23 I CB 1.233 39.108 38.000 -0.209 0.000 1.289 23 I HN 0.722 nan 8.210 nan 0.000 0.436 24 A N 6.377 129.037 122.820 -0.266 0.000 2.359 24 A HA 0.811 5.131 4.320 -0.000 0.000 0.303 24 A C -0.671 176.853 177.584 -0.099 0.000 1.066 24 A CA -0.522 51.420 52.037 -0.158 0.000 0.730 24 A CB 1.698 20.814 19.000 0.193 0.000 1.211 24 A HN 0.595 nan 8.150 nan 0.000 0.439 25 V N -0.234 119.590 119.914 -0.150 0.000 3.001 25 V HA 1.029 5.149 4.120 -0.000 0.000 0.314 25 V C 0.149 176.142 176.094 -0.168 0.000 1.099 25 V CA -0.223 62.007 62.300 -0.117 0.000 0.989 25 V CB 1.609 33.427 31.823 -0.008 0.000 1.040 25 V HN 1.491 nan 8.190 nan 0.000 0.434 26 G N 0.945 109.489 108.800 -0.426 0.000 2.542 26 G HA2 0.725 4.685 3.960 -0.000 0.000 0.311 26 G HA3 0.725 4.685 3.960 -0.000 0.000 0.311 26 G C -2.155 172.403 174.900 -0.571 0.000 1.298 26 G CA -0.633 43.993 45.100 -0.790 0.000 0.973 26 G HN 0.673 nan 8.290 nan 0.000 0.487 27 Y N 0.059 120.263 120.300 -0.159 0.000 2.492 27 Y HA 0.522 5.072 4.550 -0.000 0.000 0.346 27 Y C -0.170 175.952 175.900 0.371 0.000 0.997 27 Y CA -0.829 57.411 58.100 0.234 0.000 1.025 27 Y CB 2.858 41.477 38.460 0.264 0.000 1.263 27 Y HN 0.397 nan 8.280 nan 0.000 0.454 28 V N 4.159 124.414 119.914 0.567 0.000 2.417 28 V HA 0.297 4.417 4.120 -0.000 0.000 0.291 28 V C -0.155 176.155 176.094 0.361 0.000 1.024 28 V CA -0.769 61.732 62.300 0.335 0.000 0.861 28 V CB 1.002 32.906 31.823 0.134 0.000 0.985 28 V HN 0.972 nan 8.190 nan 0.000 0.436 29 D N 3.237 123.809 120.400 0.286 0.000 3.899 29 D HA -0.258 4.382 4.640 -0.000 0.000 0.146 29 D C 0.597 177.080 176.300 0.305 0.000 0.820 29 D CA 1.951 56.100 54.000 0.248 0.000 1.056 29 D CB -0.307 40.666 40.800 0.288 0.000 0.474 29 D HN 0.729 nan 8.370 nan 0.000 0.457 30 D N 0.621 121.248 120.400 0.378 0.000 2.388 30 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 30 D C -0.244 176.455 176.300 0.665 0.000 1.133 30 D CA 0.363 54.642 54.000 0.464 0.000 0.831 30 D CB 0.352 41.398 40.800 0.410 0.000 0.962 30 D HN 0.070 nan 8.370 nan 0.000 0.502 31 T N 1.016 115.937 114.554 0.612 0.000 2.770 31 T HA 0.159 4.508 4.350 -0.000 0.000 0.283 31 T C 0.064 174.942 174.700 0.297 0.000 0.988 31 T CA -0.502 61.873 62.100 0.457 0.000 0.957 31 T CB 2.463 71.587 68.868 0.428 0.000 0.930 31 T HN -0.055 nan 8.240 nan 0.000 0.443 32 Q N 2.542 122.263 119.800 -0.132 0.000 2.313 32 Q HA 0.216 4.556 4.340 -0.000 0.000 0.266 32 Q C -0.041 175.830 176.000 -0.216 0.000 0.989 32 Q CA -0.078 55.315 55.803 -0.683 0.000 0.890 32 Q CB 0.300 28.537 28.738 -0.835 0.000 1.200 32 Q HN 0.824 nan 8.270 nan 0.000 0.396 33 F N 2.630 122.385 119.950 -0.325 0.000 2.680 33 F HA 0.278 4.805 4.527 0.000 0.000 0.290 33 F C -0.073 175.577 175.800 -0.250 0.000 1.114 33 F CA -0.377 57.403 58.000 -0.367 0.000 1.333 33 F CB 0.094 38.794 39.000 -0.500 0.000 1.091 33 F HN 0.191 nan 8.300 nan 0.000 0.606 34 V N 0.302 119.890 119.914 -0.543 0.000 3.160 34 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 34 V C -0.943 175.022 176.094 -0.216 0.000 1.181 34 V CA -1.248 60.921 62.300 -0.219 0.000 1.047 34 V CB 1.884 33.656 31.823 -0.086 0.000 1.068 34 V HN 0.558 nan 8.190 nan 0.000 0.441 35 R N 0.732 121.198 120.500 -0.057 0.000 2.692 35 R HA 0.828 5.168 4.340 -0.000 0.000 0.269 35 R C -1.973 174.392 176.300 0.107 0.000 1.030 35 R CA -0.589 55.491 56.100 -0.033 0.000 0.882 35 R CB 1.661 31.906 30.300 -0.091 0.000 1.250 35 R HN 1.038 nan 8.270 nan 0.000 0.465 36 F N 1.290 121.226 119.950 -0.024 0.000 2.581 36 F HA 0.566 5.092 4.527 -0.000 0.000 0.311 36 F C -1.830 173.970 175.800 0.001 0.000 1.113 36 F CA -0.627 57.392 58.000 0.032 0.000 0.935 36 F CB 2.479 41.551 39.000 0.119 0.000 1.232 36 F HN 0.748 nan 8.300 nan 0.000 0.445 37 D N 2.599 122.535 120.400 -0.774 0.000 2.863 37 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 37 D C 0.530 176.370 176.300 -0.767 0.000 1.211 37 D CA 0.034 53.707 54.000 -0.544 0.000 0.888 37 D CB 2.264 42.889 40.800 -0.292 0.000 1.483 37 D HN 0.528 nan 8.370 nan 0.000 0.533 38 S N 2.649 118.135 115.700 -0.356 0.000 2.374 38 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 38 S C 0.951 175.499 174.600 -0.087 0.000 1.037 38 S CA 1.045 59.202 58.200 -0.072 0.000 1.024 38 S CB -0.111 63.220 63.200 0.219 0.000 0.861 38 S HN 0.472 nan 8.310 nan 0.000 0.456 39 D N 2.266 122.612 120.400 -0.091 0.000 2.324 39 D HA 0.507 5.146 4.640 -0.000 0.000 0.235 39 D C 0.434 176.677 176.300 -0.095 0.000 1.095 39 D CA 0.418 54.380 54.000 -0.063 0.000 0.871 39 D CB 0.066 40.841 40.800 -0.043 0.000 0.906 39 D HN 0.607 nan 8.370 nan 0.000 0.522 40 A N 0.018 122.742 122.820 -0.159 0.000 2.282 40 A HA 0.659 4.979 4.320 -0.000 0.000 0.319 40 A C 1.442 178.964 177.584 -0.103 0.000 1.121 40 A CA -0.047 51.903 52.037 -0.146 0.000 0.836 40 A CB 1.118 19.994 19.000 -0.207 0.000 1.146 40 A HN 0.101 nan 8.150 nan 0.000 0.494 41 A N 0.716 123.491 122.820 -0.075 0.000 1.930 41 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 41 A C 2.333 179.897 177.584 -0.033 0.000 1.175 41 A CA 2.346 54.356 52.037 -0.045 0.000 0.627 41 A CB -1.024 17.951 19.000 -0.040 0.000 0.815 41 A HN 1.516 nan 8.150 nan 0.000 0.443 42 S N -1.574 114.099 115.700 -0.045 0.000 2.387 42 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 42 S C 0.868 175.485 174.600 0.028 0.000 1.026 42 S CA 0.863 59.053 58.200 -0.017 0.000 0.972 42 S CB -0.406 62.774 63.200 -0.033 0.000 0.814 42 S HN 0.554 nan 8.310 nan 0.000 0.477 43 Q N 0.886 120.691 119.800 0.009 0.000 2.452 43 Q HA -0.147 4.193 4.340 -0.000 0.000 0.318 43 Q C -0.634 175.561 176.000 0.325 0.000 1.386 43 Q CA 0.729 56.616 55.803 0.141 0.000 0.872 43 Q CB -1.007 27.818 28.738 0.144 0.000 1.151 43 Q HN 0.694 nan 8.270 nan 0.000 0.417 44 R N -0.340 120.338 120.500 0.296 0.000 2.799 44 R HA 0.563 4.903 4.340 -0.000 0.000 0.270 44 R C -0.409 176.133 176.300 0.403 0.000 1.010 44 R CA -1.206 55.076 56.100 0.304 0.000 0.916 44 R CB 0.980 31.366 30.300 0.143 0.000 1.228 44 R HN 0.131 nan 8.270 nan 0.000 0.469 45 M N 1.656 121.482 119.600 0.377 0.000 2.185 45 M HA 0.187 4.666 4.480 -0.000 0.000 0.357 45 M C -0.840 175.627 176.300 0.278 0.000 1.260 45 M CA 0.791 56.331 55.300 0.399 0.000 1.124 45 M CB 0.691 33.531 32.600 0.399 0.000 1.600 45 M HN 0.372 nan 8.290 nan 0.000 0.467 46 E N 6.421 126.702 120.200 0.134 0.000 2.238 46 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 46 E C -2.556 173.960 176.600 -0.140 0.000 0.887 46 E CA -2.127 54.182 56.400 -0.151 0.000 0.769 46 E CB 1.457 31.078 29.700 -0.131 0.000 1.187 46 E HN 0.489 nan 8.360 nan 0.000 0.416 47 P HA 0.090 nan 4.420 nan 0.000 0.271 47 P C -0.198 177.012 177.300 -0.150 0.000 1.216 47 P CA -0.211 62.808 63.100 -0.136 0.000 0.776 47 P CB 1.040 32.577 31.700 -0.272 0.000 0.881 48 R N 0.636 121.045 120.500 -0.152 0.000 2.541 48 R HA 0.454 4.794 4.340 -0.000 0.000 0.332 48 R C 0.121 176.307 176.300 -0.191 0.000 0.951 48 R CA -0.244 55.753 56.100 -0.172 0.000 1.136 48 R CB 0.661 30.847 30.300 -0.190 0.000 1.449 48 R HN 0.562 nan 8.270 nan 0.000 0.531 49 A N 0.895 123.544 122.820 -0.285 0.000 2.449 49 A HA 0.631 4.951 4.320 -0.000 0.000 0.302 49 A C -2.269 175.068 177.584 -0.413 0.000 1.048 49 A CA -1.346 50.474 52.037 -0.361 0.000 0.708 49 A CB 2.025 20.662 19.000 -0.604 0.000 1.274 49 A HN -0.197 nan 8.150 nan 0.000 0.410 50 P HA -0.140 nan 4.420 nan 0.000 0.218 50 P C 1.373 178.642 177.300 -0.052 0.000 1.148 50 P CA 1.575 64.620 63.100 -0.091 0.000 0.822 50 P CB -0.018 31.686 31.700 0.007 0.000 0.784 51 W N -1.042 120.274 121.300 0.027 0.000 2.525 51 W HA 0.028 4.688 4.660 0.000 0.000 0.259 51 W C 1.234 177.780 176.519 0.046 0.000 1.253 51 W CA 0.175 57.535 57.345 0.025 0.000 1.262 51 W CB -1.312 28.149 29.460 0.002 0.000 1.122 51 W HN -0.046 nan 8.180 nan 0.000 0.607 52 I N 1.426 121.740 120.570 -0.426 0.000 3.427 52 I HA -0.027 4.143 4.170 -0.000 0.000 0.288 52 I C 2.274 178.468 176.117 0.129 0.000 1.249 52 I CA 0.824 61.980 61.300 -0.240 0.000 1.421 52 I CB -0.227 37.428 38.000 -0.575 0.000 1.086 52 I HN -0.155 nan 8.210 nan 0.000 0.448 53 E N 0.595 120.832 120.200 0.061 0.000 2.160 53 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 53 E C 1.384 178.093 176.600 0.181 0.000 0.991 53 E CA 1.293 57.752 56.400 0.099 0.000 0.810 53 E CB -0.191 29.496 29.700 -0.021 0.000 0.742 53 E HN 0.685 nan 8.360 nan 0.000 0.466 54 Q N 0.937 120.830 119.800 0.155 0.000 2.322 54 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 54 Q C 0.120 176.227 176.000 0.178 0.000 0.923 54 Q CA 0.217 56.112 55.803 0.154 0.000 0.949 54 Q CB 0.214 29.020 28.738 0.113 0.000 1.039 54 Q HN 0.053 nan 8.270 nan 0.000 0.496 55 E N 1.659 121.989 120.200 0.215 0.000 2.390 55 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 55 E C 0.263 177.017 176.600 0.256 0.000 1.076 55 E CA 0.248 56.693 56.400 0.075 0.000 0.905 55 E CB 0.971 30.407 29.700 -0.441 0.000 0.984 55 E HN 0.375 nan 8.360 nan 0.000 0.427 56 G N 1.907 110.827 108.800 0.201 0.000 2.621 56 G HA2 0.133 4.093 3.960 -0.000 0.000 0.271 56 G HA3 0.133 4.093 3.960 -0.000 0.000 0.271 56 G C -1.678 173.439 174.900 0.362 0.000 1.236 56 G CA -0.835 44.417 45.100 0.254 0.000 0.958 56 G HN 0.314 nan 8.290 nan 0.000 0.512 57 P HA -0.092 nan 4.420 nan 0.000 0.218 57 P C 1.607 179.048 177.300 0.235 0.000 1.148 57 P CA 0.831 64.112 63.100 0.301 0.000 0.822 57 P CB 0.268 32.086 31.700 0.195 0.000 0.784 58 E N -1.088 119.220 120.200 0.180 0.000 2.051 58 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 58 E C 1.959 178.614 176.600 0.090 0.000 0.991 58 E CA 1.271 57.748 56.400 0.128 0.000 0.799 58 E CB -0.775 29.003 29.700 0.130 0.000 0.748 58 E HN 0.242 nan 8.360 nan 0.000 0.449 59 Y N -0.259 120.010 120.300 -0.052 0.000 2.070 59 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 59 Y C 2.195 177.899 175.900 -0.327 0.000 1.148 59 Y CA 2.454 60.407 58.100 -0.246 0.000 1.125 59 Y CB -0.819 37.398 38.460 -0.404 0.000 0.975 59 Y HN 0.074 nan 8.280 nan 0.000 0.492 60 W N 0.695 122.155 121.300 0.266 0.000 2.358 60 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 60 W C 2.156 178.694 176.519 0.032 0.000 1.208 60 W CA 1.012 58.443 57.345 0.143 0.000 1.274 60 W CB -0.367 29.198 29.460 0.175 0.000 1.138 60 W HN 0.103 nan 8.180 nan 0.000 0.515 61 D N -0.641 119.885 120.400 0.210 0.000 2.117 61 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 61 D C 2.406 178.720 176.300 0.024 0.000 0.982 61 D CA 1.755 55.827 54.000 0.120 0.000 0.828 61 D CB -1.135 39.728 40.800 0.106 0.000 0.967 61 D HN 0.195 nan 8.370 nan 0.000 0.464 62 G N 0.961 109.734 108.800 -0.045 0.000 2.418 62 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 62 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 62 G C 1.504 176.298 174.900 -0.177 0.000 1.158 62 G CA 0.470 45.503 45.100 -0.112 0.000 0.771 62 G HN 0.143 nan 8.290 nan 0.000 0.545 63 E N 0.431 120.468 120.200 -0.271 0.000 2.208 63 E HA -0.049 4.300 4.350 -0.000 0.000 0.193 63 E C 2.716 179.242 176.600 -0.123 0.000 0.988 63 E CA 0.964 57.200 56.400 -0.274 0.000 0.828 63 E CB -0.572 28.876 29.700 -0.419 0.000 0.763 63 E HN 0.314 nan 8.360 nan 0.000 0.478 64 T N 1.125 115.669 114.554 -0.015 0.000 2.777 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 64 T C 1.935 176.592 174.700 -0.071 0.000 1.040 64 T CA 1.101 63.211 62.100 0.018 0.000 1.141 64 T CB 0.002 68.940 68.868 0.116 0.000 0.868 64 T HN 0.118 nan 8.240 nan 0.000 0.444 65 R N 0.981 121.445 120.500 -0.060 0.000 2.066 65 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 65 R C 2.362 178.603 176.300 -0.099 0.000 1.131 65 R CA 1.310 57.370 56.100 -0.067 0.000 0.955 65 R CB -0.032 30.240 30.300 -0.047 0.000 0.851 65 R HN 0.303 nan 8.270 nan 0.000 0.432 66 K N -0.174 120.157 120.400 -0.115 0.000 2.025 66 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 66 K C 1.999 178.523 176.600 -0.127 0.000 1.049 66 K CA 1.283 57.511 56.287 -0.099 0.000 0.933 66 K CB -0.271 32.147 32.500 -0.138 0.000 0.714 66 K HN 0.057 nan 8.250 nan 0.000 0.438 67 V N 1.997 121.753 119.914 -0.263 0.000 2.515 67 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 67 V C 1.845 177.682 176.094 -0.428 0.000 1.058 67 V CA 1.730 63.822 62.300 -0.347 0.000 1.064 67 V CB -0.207 31.413 31.823 -0.337 0.000 0.675 67 V HN 0.273 nan 8.190 nan 0.000 0.461 68 K N -0.204 119.937 120.400 -0.433 0.000 2.155 68 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 68 K C 2.227 178.697 176.600 -0.216 0.000 1.052 68 K CA 1.217 57.286 56.287 -0.362 0.000 0.948 68 K CB -0.318 32.058 32.500 -0.207 0.000 0.728 68 K HN 0.538 nan 8.250 nan 0.000 0.448 69 A N 1.144 123.881 122.820 -0.139 0.000 1.902 69 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 69 A C 1.674 179.177 177.584 -0.135 0.000 1.181 69 A CA 1.499 53.470 52.037 -0.110 0.000 0.623 69 A CB -0.737 18.218 19.000 -0.076 0.000 0.818 69 A HN 0.262 nan 8.150 nan 0.000 0.443 70 H N -0.695 118.212 119.070 -0.272 0.000 2.390 70 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 70 H C 2.590 177.607 175.328 -0.518 0.000 1.106 70 H CA 1.634 57.499 56.048 -0.306 0.000 1.297 70 H CB -0.231 29.366 29.762 -0.274 0.000 1.375 70 H HN 0.476 nan 8.280 nan 0.000 0.509 71 S N -0.639 114.682 115.700 -0.632 0.000 2.355 71 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 71 S C 2.152 176.497 174.600 -0.424 0.000 1.031 71 S CA 1.184 58.783 58.200 -1.002 0.000 0.993 71 S CB -0.103 62.765 63.200 -0.553 0.000 0.859 71 S HN 0.487 nan 8.310 nan 0.000 0.453 72 Q N 0.161 119.817 119.800 -0.239 0.000 2.020 72 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 72 Q C 2.055 177.975 176.000 -0.132 0.000 0.982 72 Q CA 1.980 57.700 55.803 -0.139 0.000 0.838 72 Q CB -0.730 27.944 28.738 -0.107 0.000 0.899 72 Q HN 0.519 nan 8.270 nan 0.000 0.423 73 T N 0.065 114.519 114.554 -0.168 0.000 2.624 73 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 73 T C 1.454 176.050 174.700 -0.173 0.000 1.041 73 T CA 2.028 64.016 62.100 -0.186 0.000 1.159 73 T CB -0.493 68.220 68.868 -0.259 0.000 0.863 73 T HN 0.509 nan 8.240 nan 0.000 0.434 74 H N 0.543 119.541 119.070 -0.119 0.000 2.491 74 H HA 0.016 4.572 4.556 -0.000 0.000 0.290 74 H C 2.397 177.746 175.328 0.035 0.000 1.050 74 H CA 1.289 57.346 56.048 0.016 0.000 1.309 74 H CB -0.007 29.793 29.762 0.064 0.000 1.392 74 H HN 0.420 nan 8.280 nan 0.000 0.554 75 R N -0.038 120.507 120.500 0.074 0.000 2.100 75 R HA -0.005 4.335 4.340 -0.000 0.000 0.220 75 R C 1.642 177.953 176.300 0.018 0.000 1.091 75 R CA 1.117 57.259 56.100 0.070 0.000 0.986 75 R CB -0.544 29.782 30.300 0.043 0.000 0.888 75 R HN 0.085 nan 8.270 nan 0.000 0.444 76 V N 2.578 122.473 119.914 -0.031 0.000 2.407 76 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 76 V C 1.475 177.510 176.094 -0.100 0.000 1.055 76 V CA 2.148 64.406 62.300 -0.069 0.000 1.049 76 V CB -0.552 31.219 31.823 -0.086 0.000 0.662 76 V HN 0.335 nan 8.190 nan 0.000 0.455 77 D N 0.025 120.372 120.400 -0.087 0.000 2.178 77 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 77 D C 2.115 178.347 176.300 -0.113 0.000 0.980 77 D CA 1.031 54.956 54.000 -0.124 0.000 0.842 77 D CB -0.180 40.600 40.800 -0.033 0.000 0.948 77 D HN 0.356 nan 8.370 nan 0.000 0.472 78 L N 0.352 121.575 121.223 -0.000 0.000 2.027 78 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 78 L C 2.579 179.423 176.870 -0.043 0.000 1.074 78 L CA 1.418 56.282 54.840 0.039 0.000 0.745 78 L CB -0.722 41.417 42.059 0.135 0.000 0.898 78 L HN 0.088 nan 8.230 nan 0.000 0.433 79 G N -0.788 107.974 108.800 -0.064 0.000 2.421 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 79 G C 1.555 176.330 174.900 -0.209 0.000 1.171 79 G CA 1.231 46.273 45.100 -0.095 0.000 0.775 79 G HN 0.262 nan 8.290 nan 0.000 0.543 80 T N 1.530 115.901 114.554 -0.305 0.000 2.607 80 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 80 T C 2.416 176.637 174.700 -0.798 0.000 1.049 80 T CA 1.288 63.057 62.100 -0.552 0.000 1.162 80 T CB -0.338 68.207 68.868 -0.539 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.424 81 L N 0.471 121.311 121.223 -0.639 0.000 2.083 81 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 81 L C 2.895 179.663 176.870 -0.170 0.000 1.083 81 L CA 1.313 55.843 54.840 -0.517 0.000 0.752 81 L CB -0.520 40.974 42.059 -0.941 0.000 0.899 81 L HN 0.208 nan 8.230 nan 0.000 0.433 82 R N 0.417 120.828 120.500 -0.149 0.000 2.091 82 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 82 R C 2.206 178.501 176.300 -0.008 0.000 1.136 82 R CA 1.660 57.751 56.100 -0.016 0.000 0.959 82 R CB -0.550 29.738 30.300 -0.021 0.000 0.856 82 R HN 0.380 nan 8.270 nan 0.000 0.437 83 G N 0.004 108.729 108.800 -0.124 0.000 2.446 83 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 83 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 83 G C 0.989 175.857 174.900 -0.054 0.000 1.168 83 G CA 0.782 45.811 45.100 -0.117 0.000 0.771 83 G HN 0.329 nan 8.290 nan 0.000 0.551 84 Y N -0.242 119.948 120.300 -0.183 0.000 2.256 84 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 84 Y C 1.900 177.541 175.900 -0.433 0.000 1.155 84 Y CA 0.296 58.176 58.100 -0.368 0.000 1.203 84 Y CB -0.586 37.516 38.460 -0.597 0.000 0.980 84 Y HN 0.348 nan 8.280 nan 0.000 0.530 85 Y N -0.800 119.576 120.300 0.127 0.000 2.555 85 Y HA 0.192 4.742 4.550 -0.000 0.000 0.259 85 Y C 0.265 176.203 175.900 0.062 0.000 1.179 85 Y CA -0.945 57.216 58.100 0.102 0.000 1.230 85 Y CB -0.791 37.755 38.460 0.144 0.000 1.146 85 Y HN 0.020 nan 8.280 nan 0.000 0.526 86 N N 1.520 120.304 118.700 0.140 0.000 2.686 86 N HA -0.240 4.500 4.740 -0.000 0.000 0.261 86 N C -0.685 174.885 175.510 0.101 0.000 1.001 86 N CA 0.588 53.692 53.050 0.091 0.000 0.764 86 N CB -0.715 37.814 38.487 0.070 0.000 0.898 86 N HN 0.520 nan 8.380 nan 0.000 0.544 87 Q N -0.355 119.508 119.800 0.104 0.000 2.193 87 Q HA 0.557 4.897 4.340 -0.000 0.000 0.246 87 Q C -0.053 176.004 176.000 0.095 0.000 0.959 87 Q CA -0.844 55.023 55.803 0.106 0.000 0.904 87 Q CB 1.146 29.934 28.738 0.084 0.000 1.238 87 Q HN 0.258 nan 8.270 nan 0.000 0.469 88 S N 0.729 116.499 115.700 0.117 0.000 2.592 88 S HA 0.010 4.480 4.470 -0.000 0.000 0.271 88 S C 0.372 175.042 174.600 0.117 0.000 1.326 88 S CA -0.479 57.781 58.200 0.099 0.000 1.024 88 S CB 0.816 64.068 63.200 0.087 0.000 0.921 88 S HN 0.623 nan 8.310 nan 0.000 0.527 89 E N 0.393 120.642 120.200 0.081 0.000 2.359 89 E HA 0.207 4.557 4.350 -0.000 0.000 0.187 89 E C 1.045 177.686 176.600 0.069 0.000 1.081 89 E CA -0.129 56.317 56.400 0.077 0.000 0.929 89 E CB -0.218 29.512 29.700 0.050 0.000 1.086 89 E HN 0.728 nan 8.360 nan 0.000 0.462 90 A N -0.293 122.569 122.820 0.070 0.000 2.013 90 A HA 0.312 4.631 4.320 -0.000 0.000 0.204 90 A C 1.289 178.886 177.584 0.022 0.000 1.262 90 A CA 0.437 52.499 52.037 0.041 0.000 0.800 90 A CB 0.210 19.229 19.000 0.032 0.000 0.909 90 A HN 0.272 nan 8.150 nan 0.000 0.472 91 G N -0.145 108.669 108.800 0.022 0.000 2.448 91 G HA2 0.423 4.383 3.960 -0.000 0.000 0.285 91 G HA3 0.423 4.383 3.960 -0.000 0.000 0.285 91 G C -0.107 174.694 174.900 -0.166 0.000 1.176 91 G CA 0.304 45.350 45.100 -0.090 0.000 0.852 91 G HN 0.254 nan 8.290 nan 0.000 0.530 92 S N 0.152 115.706 115.700 -0.243 0.000 2.537 92 S HA 0.473 4.943 4.470 -0.000 0.000 0.275 92 S C -0.380 173.944 174.600 -0.459 0.000 1.272 92 S CA -0.506 57.575 58.200 -0.198 0.000 1.050 92 S CB 0.187 63.321 63.200 -0.110 0.000 0.961 92 S HN 0.611 nan 8.310 nan 0.000 0.496 93 H N 0.916 120.001 119.070 0.026 0.000 2.797 93 H HA 0.554 5.110 4.556 -0.000 0.000 0.372 93 H C -0.553 174.804 175.328 0.049 0.000 1.168 93 H CA -0.670 55.373 56.048 -0.009 0.000 1.163 93 H CB 2.056 31.866 29.762 0.079 0.000 1.778 93 H HN 0.513 nan 8.280 nan 0.000 0.551 94 T N 1.824 116.454 114.554 0.127 0.000 2.861 94 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 94 T C -0.754 174.105 174.700 0.266 0.000 1.003 94 T CA -0.892 61.297 62.100 0.148 0.000 0.977 94 T CB 1.036 69.935 68.868 0.052 0.000 0.996 94 T HN 0.471 nan 8.240 nan 0.000 0.448 95 V N 1.320 121.409 119.914 0.293 0.000 2.604 95 V HA 0.793 4.913 4.120 -0.000 0.000 0.305 95 V C -1.011 175.148 176.094 0.109 0.000 1.043 95 V CA -0.933 61.539 62.300 0.286 0.000 0.888 95 V CB 1.669 33.744 31.823 0.419 0.000 0.995 95 V HN 0.874 nan 8.190 nan 0.000 0.429 96 Q N 2.718 122.488 119.800 -0.051 0.000 2.347 96 Q HA 0.655 4.995 4.340 -0.000 0.000 0.271 96 Q C -0.982 174.925 176.000 -0.154 0.000 1.064 96 Q CA -0.619 55.169 55.803 -0.025 0.000 0.800 96 Q CB 3.357 32.122 28.738 0.044 0.000 1.304 96 Q HN 0.858 nan 8.270 nan 0.000 0.438 97 R N 2.428 122.970 120.500 0.071 0.000 2.621 97 R HA 0.652 4.992 4.340 -0.000 0.000 0.292 97 R C -1.560 174.957 176.300 0.363 0.000 0.969 97 R CA -0.611 55.614 56.100 0.207 0.000 0.887 97 R CB 1.514 32.090 30.300 0.461 0.000 1.180 97 R HN 0.591 nan 8.270 nan 0.000 0.450 98 M N 5.222 124.991 119.600 0.281 0.000 2.386 98 M HA 0.352 4.832 4.480 -0.000 0.000 0.293 98 M C -2.125 174.366 176.300 0.318 0.000 1.120 98 M CA -0.678 54.704 55.300 0.137 0.000 0.909 98 M CB 1.829 34.478 32.600 0.082 0.000 1.661 98 M HN 0.714 nan 8.290 nan 0.000 0.452 99 Y N 1.605 122.075 120.300 0.283 0.000 2.571 99 Y HA 0.929 5.479 4.550 -0.000 0.000 0.341 99 Y C -0.508 175.620 175.900 0.379 0.000 1.076 99 Y CA -0.416 57.940 58.100 0.425 0.000 1.029 99 Y CB 1.184 40.011 38.460 0.611 0.000 1.308 99 Y HN 0.953 nan 8.280 nan 0.000 0.461 100 G N -0.442 108.761 108.800 0.671 0.000 2.335 100 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 100 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 100 G C -1.721 173.485 174.900 0.510 0.000 1.261 100 G CA -0.403 45.011 45.100 0.524 0.000 0.871 100 G HN 1.667 nan 8.290 nan 0.000 0.491 101 c N -0.877 117.943 118.600 0.367 0.000 3.082 101 c HA 0.824 5.394 4.570 -0.000 0.000 0.324 101 c C -1.589 172.620 174.090 0.197 0.000 1.210 101 c CA -1.287 55.246 56.329 0.339 0.000 1.366 101 c CB 1.627 44.344 42.510 0.345 0.000 1.756 101 c HN 0.690 nan 8.230 nan 0.000 0.485 102 D N 1.800 122.269 120.400 0.115 0.000 2.217 102 D HA 0.618 5.258 4.640 -0.000 0.000 0.243 102 D C 0.115 176.385 176.300 -0.051 0.000 1.054 102 D CA 0.031 54.053 54.000 0.038 0.000 0.838 102 D CB 2.169 43.000 40.800 0.051 0.000 1.162 102 D HN 0.892 nan 8.370 nan 0.000 0.472 103 V N -0.859 119.067 119.914 0.021 0.000 3.019 103 V HA 0.957 5.077 4.120 -0.000 0.000 0.317 103 V C 0.610 176.753 176.094 0.081 0.000 1.094 103 V CA -0.757 61.579 62.300 0.060 0.000 1.000 103 V CB 1.564 33.457 31.823 0.117 0.000 1.060 103 V HN 0.479 nan 8.190 nan 0.000 0.443 104 G N 0.733 109.605 108.800 0.119 0.000 2.509 104 G HA2 0.395 4.355 3.960 -0.000 0.000 0.269 104 G HA3 0.395 4.355 3.960 -0.000 0.000 0.269 104 G C 1.089 176.105 174.900 0.193 0.000 1.416 104 G CA 0.140 45.302 45.100 0.103 0.000 1.052 104 G HN 1.562 nan 8.290 nan 0.000 0.542 105 S N -0.504 115.274 115.700 0.129 0.000 2.419 105 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 105 S C 1.508 176.214 174.600 0.176 0.000 1.016 105 S CA 1.923 60.214 58.200 0.152 0.000 0.974 105 S CB -0.230 63.006 63.200 0.059 0.000 0.786 105 S HN 0.653 nan 8.310 nan 0.000 0.492 106 D N -1.165 119.320 120.400 0.141 0.000 2.339 106 D HA -0.071 4.569 4.640 -0.000 0.000 0.217 106 D C -0.040 176.372 176.300 0.187 0.000 1.050 106 D CA -0.157 53.883 54.000 0.066 0.000 0.856 106 D CB -0.831 39.998 40.800 0.047 0.000 0.922 106 D HN 0.456 nan 8.370 nan 0.000 0.518 107 W N 0.849 122.191 121.300 0.069 0.000 3.520 107 W HA -0.239 4.421 4.660 0.000 0.000 0.305 107 W C -0.098 176.466 176.519 0.074 0.000 1.150 107 W CA -0.480 56.911 57.345 0.078 0.000 0.656 107 W CB -2.537 26.952 29.460 0.047 0.000 2.198 107 W HN 0.095 nan 8.180 nan 0.000 1.417 108 R N -0.044 120.615 120.500 0.265 0.000 2.500 108 R HA 0.415 4.755 4.340 -0.000 0.000 0.277 108 R C 0.343 176.773 176.300 0.217 0.000 1.026 108 R CA -1.212 55.015 56.100 0.212 0.000 1.058 108 R CB 0.474 30.868 30.300 0.156 0.000 1.078 108 R HN -0.178 nan 8.270 nan 0.000 0.509 109 F N 1.954 121.951 119.950 0.078 0.000 2.623 109 F HA -0.145 4.382 4.527 -0.000 0.000 0.386 109 F C 0.673 176.511 175.800 0.063 0.000 1.068 109 F CA 0.578 58.617 58.000 0.066 0.000 1.265 109 F CB 0.454 39.480 39.000 0.044 0.000 1.026 109 F HN 0.376 nan 8.300 nan 0.000 0.568 110 L N 5.231 126.102 121.223 -0.587 0.000 2.713 110 L HA 0.382 4.722 4.340 -0.000 0.000 0.223 110 L C -0.184 176.239 176.870 -0.745 0.000 1.040 110 L CA 0.636 55.222 54.840 -0.423 0.000 0.894 110 L CB -0.083 41.856 42.059 -0.200 0.000 1.361 110 L HN 0.763 nan 8.230 nan 0.000 0.490 111 R N -1.884 117.897 120.500 -1.199 0.000 2.828 111 R HA 0.590 4.930 4.340 -0.000 0.000 0.280 111 R C -1.048 174.948 176.300 -0.506 0.000 1.020 111 R CA -0.477 55.092 56.100 -0.886 0.000 0.855 111 R CB 0.273 30.353 30.300 -0.366 0.000 1.278 111 R HN -0.033 nan 8.270 nan 0.000 0.495 112 G N 0.632 109.441 108.800 0.015 0.000 2.519 112 G HA2 0.693 4.653 3.960 -0.000 0.000 0.307 112 G HA3 0.693 4.653 3.960 -0.000 0.000 0.307 112 G C -1.889 173.031 174.900 0.033 0.000 1.266 112 G CA -0.650 44.630 45.100 0.298 0.000 0.970 112 G HN 0.324 nan 8.290 nan 0.000 0.481 113 Y N -0.630 119.844 120.300 0.291 0.000 2.462 113 Y HA 0.620 5.170 4.550 -0.000 0.000 0.346 113 Y C -0.286 175.876 175.900 0.437 0.000 0.976 113 Y CA -0.952 57.326 58.100 0.296 0.000 1.044 113 Y CB 2.820 41.428 38.460 0.246 0.000 1.230 113 Y HN 0.723 nan 8.280 nan 0.000 0.455 114 H N 1.446 120.780 119.070 0.439 0.000 3.198 114 H HA 0.425 4.981 4.556 -0.000 0.000 0.317 114 H C -1.646 174.010 175.328 0.547 0.000 1.178 114 H CA -0.427 55.922 56.048 0.502 0.000 1.609 114 H CB 0.648 30.658 29.762 0.413 0.000 1.819 114 H HN 0.735 nan 8.280 nan 0.000 0.533 115 Q N 3.247 123.180 119.800 0.221 0.000 2.365 115 Q HA 0.349 4.689 4.340 -0.000 0.000 0.269 115 Q C -1.476 174.683 176.000 0.264 0.000 1.061 115 Q CA -1.096 54.880 55.803 0.288 0.000 0.816 115 Q CB 2.971 31.892 28.738 0.305 0.000 1.325 115 Q HN 0.535 nan 8.270 nan 0.000 0.446 116 Y N 0.449 120.916 120.300 0.279 0.000 2.446 116 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 116 Y C -1.292 174.823 175.900 0.357 0.000 0.984 116 Y CA -0.689 57.613 58.100 0.337 0.000 1.058 116 Y CB 1.883 40.599 38.460 0.426 0.000 1.220 116 Y HN 0.693 nan 8.280 nan 0.000 0.455 117 A N 4.416 127.408 122.820 0.287 0.000 2.398 117 A HA 0.557 4.877 4.320 -0.000 0.000 0.301 117 A C -2.460 175.356 177.584 0.386 0.000 1.041 117 A CA -0.540 51.714 52.037 0.363 0.000 0.711 117 A CB 0.817 19.942 19.000 0.209 0.000 1.240 117 A HN 0.621 nan 8.150 nan 0.000 0.420 118 Y N 1.650 122.096 120.300 0.243 0.000 2.361 118 Y HA 0.352 4.902 4.550 -0.000 0.000 0.332 118 Y C 0.272 176.218 175.900 0.077 0.000 1.101 118 Y CA -0.911 57.256 58.100 0.113 0.000 1.137 118 Y CB 0.937 39.407 38.460 0.016 0.000 1.207 118 Y HN 0.885 nan 8.280 nan 0.000 0.463 119 D N 4.360 124.606 120.400 -0.256 0.000 2.730 119 D HA -0.209 4.431 4.640 -0.000 0.000 0.227 119 D C 1.193 177.439 176.300 -0.091 0.000 1.196 119 D CA 1.739 55.589 54.000 -0.250 0.000 0.620 119 D CB -0.952 39.584 40.800 -0.440 0.000 1.012 119 D HN 1.133 nan 8.370 nan 0.000 0.411 120 G N -0.454 108.343 108.800 -0.005 0.000 2.162 120 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 120 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 120 G C 0.256 175.189 174.900 0.055 0.000 0.976 120 G CA 0.749 45.864 45.100 0.023 0.000 0.655 120 G HN 0.478 nan 8.290 nan 0.000 0.533 121 K N 0.835 121.288 120.400 0.088 0.000 2.259 121 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 121 K C -0.778 175.947 176.600 0.209 0.000 0.936 121 K CA -1.059 55.302 56.287 0.123 0.000 0.810 121 K CB 1.344 33.908 32.500 0.106 0.000 1.143 121 K HN 0.064 nan 8.250 nan 0.000 0.427 122 D N 1.876 122.394 120.400 0.197 0.000 2.533 122 D HA -0.123 4.517 4.640 -0.000 0.000 0.236 122 D C 0.245 176.728 176.300 0.305 0.000 1.137 122 D CA 0.727 54.873 54.000 0.243 0.000 0.867 122 D CB 0.390 41.299 40.800 0.182 0.000 1.170 122 D HN 0.501 nan 8.370 nan 0.000 0.474 123 Y N 2.863 123.309 120.300 0.244 0.000 2.453 123 Y HA 0.351 4.901 4.550 -0.000 0.000 0.273 123 Y C 0.298 176.282 175.900 0.140 0.000 1.130 123 Y CA 0.133 58.366 58.100 0.222 0.000 1.271 123 Y CB 0.490 39.157 38.460 0.343 0.000 1.253 123 Y HN 0.431 nan 8.280 nan 0.000 0.512 124 I N 0.690 121.318 120.570 0.097 0.000 2.769 124 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 124 I C -1.766 174.586 176.117 0.391 0.000 1.128 124 I CA -1.017 60.323 61.300 0.066 0.000 1.031 124 I CB 2.085 39.943 38.000 -0.236 0.000 1.235 124 I HN 0.209 nan 8.210 nan 0.000 0.423 125 A N 6.081 129.188 122.820 0.479 0.000 2.520 125 A HA 0.633 4.953 4.320 -0.000 0.000 0.298 125 A C -1.765 176.172 177.584 0.588 0.000 1.051 125 A CA -0.530 51.829 52.037 0.537 0.000 0.690 125 A CB 1.547 20.750 19.000 0.338 0.000 1.281 125 A HN 0.670 nan 8.150 nan 0.000 0.402 126 L N 1.653 123.158 121.223 0.471 0.000 2.380 126 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 126 L C 0.403 177.251 176.870 -0.038 0.000 1.138 126 L CA 0.502 55.278 54.840 -0.107 0.000 0.832 126 L CB 0.217 42.132 42.059 -0.240 0.000 1.124 126 L HN 0.707 nan 8.230 nan 0.000 0.454 127 K N 3.167 123.493 120.400 -0.123 0.000 2.102 127 K HA 0.095 4.415 4.320 -0.000 0.000 0.244 127 K C 0.793 177.339 176.600 -0.089 0.000 1.021 127 K CA -0.360 55.890 56.287 -0.061 0.000 0.913 127 K CB 0.701 33.173 32.500 -0.047 0.000 1.062 127 K HN 0.688 nan 8.250 nan 0.000 0.485 128 E N 1.171 121.329 120.200 -0.071 0.000 2.209 128 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 128 E C 0.933 177.510 176.600 -0.038 0.000 0.993 128 E CA 1.698 58.053 56.400 -0.075 0.000 0.819 128 E CB 0.095 29.757 29.700 -0.064 0.000 0.745 128 E HN 0.561 nan 8.360 nan 0.000 0.477 129 D N 0.053 120.426 120.400 -0.045 0.000 2.348 129 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 129 D C 1.035 177.300 176.300 -0.058 0.000 0.970 129 D CA 0.402 54.380 54.000 -0.036 0.000 0.889 129 D CB -0.409 40.368 40.800 -0.039 0.000 0.912 129 D HN 0.344 nan 8.370 nan 0.000 0.524 130 L N -1.574 119.589 121.223 -0.099 0.000 4.001 130 L HA -0.298 4.042 4.340 -0.000 0.000 0.413 130 L C 1.288 178.046 176.870 -0.186 0.000 1.185 130 L CA 0.456 55.210 54.840 -0.143 0.000 0.963 130 L CB -1.558 40.459 42.059 -0.070 0.000 1.976 130 L HN 0.189 nan 8.230 nan 0.000 0.939 131 R N -0.825 119.555 120.500 -0.199 0.000 2.444 131 R HA 0.178 4.518 4.340 -0.000 0.000 0.201 131 R C 0.801 176.953 176.300 -0.247 0.000 0.861 131 R CA 0.859 56.855 56.100 -0.174 0.000 1.034 131 R CB 0.882 31.134 30.300 -0.080 0.000 1.347 131 R HN 0.450 nan 8.270 nan 0.000 0.659 132 S N -0.752 114.798 115.700 -0.251 0.000 2.568 132 S HA 0.500 4.970 4.470 -0.000 0.000 0.302 132 S C -0.986 173.468 174.600 -0.244 0.000 1.082 132 S CA -0.879 57.207 58.200 -0.190 0.000 1.009 132 S CB 1.407 64.584 63.200 -0.038 0.000 1.069 132 S HN 0.164 nan 8.310 nan 0.000 0.500 133 W N 0.529 121.885 121.300 0.093 0.000 2.516 133 W HA 0.535 5.195 4.660 0.000 0.000 0.343 133 W C -0.149 176.411 176.519 0.067 0.000 1.094 133 W CA -0.634 56.780 57.345 0.115 0.000 1.250 133 W CB 1.773 31.316 29.460 0.138 0.000 1.308 133 W HN 0.529 nan 8.180 nan 0.000 0.588 134 T N 2.689 117.449 114.554 0.344 0.000 2.874 134 T HA 0.521 4.871 4.350 -0.000 0.000 0.321 134 T C -0.298 174.467 174.700 0.109 0.000 1.075 134 T CA -0.465 61.743 62.100 0.181 0.000 0.966 134 T CB 0.313 69.274 68.868 0.155 0.000 1.001 134 T HN 0.465 nan 8.240 nan 0.000 0.476 135 A N 2.404 125.235 122.820 0.018 0.000 2.252 135 A HA 0.725 5.045 4.320 -0.000 0.000 0.309 135 A C 1.478 178.987 177.584 -0.125 0.000 1.285 135 A CA -0.512 51.441 52.037 -0.140 0.000 0.900 135 A CB 0.240 19.125 19.000 -0.191 0.000 1.157 135 A HN 0.915 nan 8.150 nan 0.000 0.536 136 A N 2.562 125.290 122.820 -0.153 0.000 1.908 136 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 136 A C 1.017 178.563 177.584 -0.063 0.000 1.181 136 A CA 1.965 53.961 52.037 -0.069 0.000 0.627 136 A CB -0.339 18.643 19.000 -0.030 0.000 0.818 136 A HN 0.907 nan 8.150 nan 0.000 0.445 137 D N -4.342 115.985 120.400 -0.122 0.000 3.009 137 D HA 0.233 4.873 4.640 -0.000 0.000 0.318 137 D C 0.737 176.931 176.300 -0.177 0.000 1.273 137 D CA -0.558 53.388 54.000 -0.089 0.000 1.001 137 D CB -0.170 40.633 40.800 0.005 0.000 1.411 137 D HN -0.068 nan 8.370 nan 0.000 0.577 138 M N 0.174 119.676 119.600 -0.164 0.000 2.175 138 M HA 0.006 4.485 4.480 -0.000 0.000 0.264 138 M C 2.129 178.190 176.300 -0.398 0.000 1.063 138 M CA 1.782 56.940 55.300 -0.237 0.000 1.119 138 M CB -1.342 31.152 32.600 -0.177 0.000 1.377 138 M HN 0.644 nan 8.290 nan 0.000 0.415 139 A N 0.248 122.800 122.820 -0.447 0.000 1.873 139 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 139 A C 2.407 179.575 177.584 -0.693 0.000 1.186 139 A CA 1.977 53.577 52.037 -0.729 0.000 0.616 139 A CB -0.936 17.652 19.000 -0.686 0.000 0.823 139 A HN 0.465 nan 8.150 nan 0.000 0.442 140 A N -0.909 121.543 122.820 -0.614 0.000 1.978 140 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 140 A C 2.083 179.242 177.584 -0.709 0.000 1.170 140 A CA 1.723 53.191 52.037 -0.948 0.000 0.636 140 A CB -0.503 17.965 19.000 -0.886 0.000 0.810 140 A HN 0.662 nan 8.150 nan 0.000 0.448 141 Q N -1.213 118.236 119.800 -0.585 0.000 2.230 141 Q HA -0.076 4.263 4.340 -0.000 0.000 0.202 141 Q C 1.985 177.382 176.000 -1.004 0.000 0.963 141 Q CA 1.531 56.946 55.803 -0.647 0.000 0.866 141 Q CB -0.116 28.348 28.738 -0.457 0.000 0.931 141 Q HN 0.691 nan 8.270 nan 0.000 0.452 142 T N -0.045 114.027 114.554 -0.804 0.000 2.777 142 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 142 T C 1.847 176.187 174.700 -0.600 0.000 1.040 142 T CA 1.637 63.325 62.100 -0.687 0.000 1.141 142 T CB -0.282 68.164 68.868 -0.704 0.000 0.868 142 T HN 0.293 nan 8.240 nan 0.000 0.444 143 T N 1.704 115.862 114.554 -0.660 0.000 2.821 143 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 143 T C 1.949 176.114 174.700 -0.891 0.000 1.046 143 T CA 1.088 62.740 62.100 -0.746 0.000 1.139 143 T CB -0.130 68.281 68.868 -0.762 0.000 0.871 143 T HN 0.387 nan 8.240 nan 0.000 0.454 144 K N 0.148 120.097 120.400 -0.751 0.000 2.026 144 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 144 K C 2.196 178.671 176.600 -0.208 0.000 1.048 144 K CA 1.449 57.413 56.287 -0.538 0.000 0.929 144 K CB -0.146 32.168 32.500 -0.311 0.000 0.713 144 K HN 0.369 nan 8.250 nan 0.000 0.439 145 H N 0.770 119.700 119.070 -0.232 0.000 2.352 145 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 145 H C 1.985 177.247 175.328 -0.109 0.000 1.097 145 H CA 1.411 57.377 56.048 -0.136 0.000 1.311 145 H CB -0.266 29.418 29.762 -0.129 0.000 1.377 145 H HN 0.258 nan 8.280 nan 0.000 0.504 146 K N -0.127 120.252 120.400 -0.035 0.000 2.032 146 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 146 K C 1.645 178.313 176.600 0.113 0.000 1.048 146 K CA 1.361 57.643 56.287 -0.009 0.000 0.927 146 K CB -0.074 32.365 32.500 -0.100 0.000 0.712 146 K HN 0.212 nan 8.250 nan 0.000 0.441 147 W N 1.565 122.730 121.300 -0.226 0.000 2.678 147 W HA 0.031 4.691 4.660 -0.000 0.000 0.256 147 W C 1.650 178.092 176.519 -0.127 0.000 1.280 147 W CA 0.353 57.542 57.345 -0.259 0.000 1.345 147 W CB -0.234 28.857 29.460 -0.615 0.000 1.118 147 W HN 0.263 nan 8.180 nan 0.000 0.629 148 E N -0.123 120.141 120.200 0.106 0.000 2.076 148 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 148 E C 2.368 178.871 176.600 -0.161 0.000 0.979 148 E CA 1.127 57.557 56.400 0.050 0.000 0.807 148 E CB -0.317 29.429 29.700 0.077 0.000 0.761 148 E HN 0.058 nan 8.360 nan 0.000 0.454 149 A N 1.505 124.282 122.820 -0.072 0.000 1.908 149 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 149 A C 2.294 179.848 177.584 -0.050 0.000 1.181 149 A CA 1.826 53.825 52.037 -0.064 0.000 0.627 149 A CB -0.545 18.459 19.000 0.007 0.000 0.818 149 A HN 0.278 nan 8.150 nan 0.000 0.445 150 A N -2.773 120.040 122.820 -0.010 0.000 2.238 150 A HA 0.190 4.510 4.320 -0.000 0.000 0.208 150 A C 0.722 178.349 177.584 0.072 0.000 1.177 150 A CA 0.625 52.689 52.037 0.046 0.000 0.804 150 A CB -0.551 18.467 19.000 0.030 0.000 0.823 150 A HN 0.628 nan 8.150 nan 0.000 0.482 151 H N -1.928 117.181 119.070 0.065 0.000 2.839 151 H HA -0.142 4.413 4.556 -0.000 0.000 0.298 151 H C 1.210 176.560 175.328 0.038 0.000 1.224 151 H CA 0.591 56.675 56.048 0.061 0.000 1.144 151 H CB -1.949 27.828 29.762 0.024 0.000 1.372 151 H HN 0.303 nan 8.280 nan 0.000 0.408 152 V N -0.005 119.946 119.914 0.062 0.000 2.295 152 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 152 V C 2.676 178.814 176.094 0.072 0.000 1.049 152 V CA 2.204 64.492 62.300 -0.020 0.000 1.024 152 V CB -0.694 30.999 31.823 -0.218 0.000 0.648 152 V HN 0.680 nan 8.190 nan 0.000 0.447 153 A N -0.111 122.848 122.820 0.232 0.000 1.917 153 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 153 A C 2.118 179.680 177.584 -0.036 0.000 1.182 153 A CA 2.244 54.274 52.037 -0.011 0.000 0.633 153 A CB -0.530 18.381 19.000 -0.149 0.000 0.819 153 A HN 0.612 nan 8.150 nan 0.000 0.448 154 E N -0.699 119.519 120.200 0.031 0.000 2.051 154 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 154 E C 2.235 178.834 176.600 -0.002 0.000 0.991 154 E CA 1.419 57.833 56.400 0.024 0.000 0.799 154 E CB -0.220 29.529 29.700 0.081 0.000 0.748 154 E HN 0.745 nan 8.360 nan 0.000 0.449 155 Q N -0.016 119.782 119.800 -0.004 0.000 2.170 155 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 155 Q C 2.000 177.972 176.000 -0.047 0.000 0.976 155 Q CA 0.960 56.741 55.803 -0.036 0.000 0.858 155 Q CB 0.024 28.719 28.738 -0.071 0.000 0.907 155 Q HN 0.303 nan 8.270 nan 0.000 0.433 156 L N -0.375 120.805 121.223 -0.072 0.000 2.240 156 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 156 L C 2.543 179.423 176.870 0.018 0.000 1.106 156 L CA 0.540 55.349 54.840 -0.051 0.000 0.793 156 L CB -0.214 41.764 42.059 -0.134 0.000 0.927 156 L HN 0.149 nan 8.230 nan 0.000 0.446 157 R N 0.450 120.932 120.500 -0.030 0.000 2.066 157 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 157 R C 2.318 178.577 176.300 -0.068 0.000 1.131 157 R CA 1.496 57.560 56.100 -0.060 0.000 0.955 157 R CB -0.262 29.994 30.300 -0.073 0.000 0.851 157 R HN 0.295 nan 8.270 nan 0.000 0.432 158 A N 0.182 122.984 122.820 -0.030 0.000 1.908 158 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 158 A C 2.046 179.642 177.584 0.021 0.000 1.181 158 A CA 1.486 53.511 52.037 -0.019 0.000 0.627 158 A CB -0.919 18.085 19.000 0.007 0.000 0.818 158 A HN 0.649 nan 8.150 nan 0.000 0.445 159 Y N 0.477 120.752 120.300 -0.040 0.000 2.133 159 Y HA -0.119 4.431 4.550 0.000 0.000 0.287 159 Y C 1.954 177.893 175.900 0.064 0.000 1.134 159 Y CA 1.970 60.074 58.100 0.006 0.000 1.133 159 Y CB -0.369 38.068 38.460 -0.039 0.000 0.987 159 Y HN 0.201 nan 8.280 nan 0.000 0.502 160 L N -0.134 121.069 121.223 -0.034 0.000 2.072 160 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 160 L C 2.339 179.168 176.870 -0.068 0.000 1.079 160 L CA 1.628 56.476 54.840 0.013 0.000 0.752 160 L CB -0.554 41.661 42.059 0.260 0.000 0.906 160 L HN 0.207 nan 8.230 nan 0.000 0.436 161 E N -0.053 119.931 120.200 -0.360 0.000 2.152 161 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 161 E C 1.868 178.310 176.600 -0.263 0.000 0.983 161 E CA 0.838 56.829 56.400 -0.681 0.000 0.818 161 E CB 0.028 29.293 29.700 -0.725 0.000 0.758 161 E HN 0.553 nan 8.360 nan 0.000 0.467 162 G N 0.443 109.149 108.800 -0.157 0.000 2.543 162 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.221 162 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.221 162 G C 1.425 176.302 174.900 -0.039 0.000 1.902 162 G CA 0.568 45.624 45.100 -0.073 0.000 0.838 162 G HN 0.072 nan 8.290 nan 0.000 0.650 163 T N 0.614 115.159 114.554 -0.016 0.000 2.620 163 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 163 T C 2.310 177.045 174.700 0.058 0.000 1.044 163 T CA 1.691 63.844 62.100 0.088 0.000 1.161 163 T CB -0.922 68.043 68.868 0.161 0.000 0.862 163 T HN 0.385 nan 8.240 nan 0.000 0.438 164 c N 1.101 119.523 118.600 -0.295 0.000 2.413 164 c HA -0.098 4.472 4.570 -0.000 0.000 0.278 164 c C 2.812 176.943 174.090 0.068 0.000 1.224 164 c CA 0.947 57.174 56.329 -0.169 0.000 1.732 164 c CB -1.316 40.972 42.510 -0.370 0.000 2.050 164 c HN 0.424 nan 8.230 nan 0.000 0.463 165 V N 0.860 120.811 119.914 0.062 0.000 2.287 165 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 165 V C 2.412 178.518 176.094 0.021 0.000 1.053 165 V CA 2.590 64.944 62.300 0.090 0.000 1.027 165 V CB -0.866 31.053 31.823 0.160 0.000 0.646 165 V HN 0.628 nan 8.190 nan 0.000 0.447 166 E N -1.286 118.919 120.200 0.010 0.000 2.038 166 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 166 E C 1.995 178.473 176.600 -0.203 0.000 1.000 166 E CA 2.066 58.416 56.400 -0.082 0.000 0.803 166 E CB -0.246 29.402 29.700 -0.086 0.000 0.750 166 E HN 0.727 nan 8.360 nan 0.000 0.448 167 W N 0.419 121.596 121.300 -0.204 0.000 2.518 167 W HA -0.020 4.640 4.660 0.000 0.000 0.273 167 W C 2.025 178.125 176.519 -0.698 0.000 1.247 167 W CA -0.015 57.057 57.345 -0.456 0.000 1.288 167 W CB -0.226 29.030 29.460 -0.341 0.000 1.107 167 W HN 0.125 nan 8.180 nan 0.000 0.586 168 L N 1.261 122.415 121.223 -0.114 0.000 1.970 168 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 168 L C 2.295 178.953 176.870 -0.352 0.000 1.071 168 L CA 1.980 56.756 54.840 -0.107 0.000 0.751 168 L CB -1.032 41.005 42.059 -0.035 0.000 0.889 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -0.830 119.434 120.500 -0.394 0.000 2.117 169 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 169 R C 2.461 178.524 176.300 -0.395 0.000 1.143 169 R CA 1.784 57.566 56.100 -0.530 0.000 0.968 169 R CB -0.507 29.696 30.300 -0.161 0.000 0.863 169 R HN 0.427 nan 8.270 nan 0.000 0.444 170 R N 0.034 120.313 120.500 -0.369 0.000 2.066 170 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 170 R C 1.752 177.902 176.300 -0.249 0.000 1.131 170 R CA 1.505 57.399 56.100 -0.344 0.000 0.955 170 R CB -0.205 29.758 30.300 -0.562 0.000 0.851 170 R HN 0.182 nan 8.270 nan 0.000 0.432 171 Y N 1.106 121.287 120.300 -0.198 0.000 2.181 171 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 171 Y C 2.207 177.740 175.900 -0.612 0.000 1.146 171 Y CA 0.896 58.788 58.100 -0.347 0.000 1.164 171 Y CB -0.704 37.529 38.460 -0.378 0.000 0.982 171 Y HN 0.053 nan 8.280 nan 0.000 0.515 172 L N -0.444 120.514 121.223 -0.441 0.000 1.989 172 L HA -0.248 4.091 4.340 -0.000 0.000 0.211 172 L C 2.495 179.189 176.870 -0.293 0.000 1.071 172 L CA 1.998 56.513 54.840 -0.540 0.000 0.749 172 L CB -0.474 40.994 42.059 -0.984 0.000 0.890 172 L HN 0.111 nan 8.230 nan 0.000 0.431 173 E N 0.278 120.395 120.200 -0.138 0.000 2.152 173 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 173 E C 1.802 178.364 176.600 -0.063 0.000 0.983 173 E CA 1.233 57.634 56.400 0.002 0.000 0.818 173 E CB -0.031 29.714 29.700 0.074 0.000 0.758 173 E HN 0.419 nan 8.360 nan 0.000 0.467 174 N N -1.235 117.411 118.700 -0.091 0.000 2.331 174 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 174 N C 1.175 176.643 175.510 -0.071 0.000 1.019 174 N CA 0.773 53.813 53.050 -0.017 0.000 0.881 174 N CB 0.123 38.674 38.487 0.107 0.000 0.972 174 N HN 0.161 nan 8.380 nan 0.000 0.435 175 G N 0.469 109.039 108.800 -0.384 0.000 3.393 175 G HA2 0.003 3.963 3.960 -0.000 0.000 0.255 175 G HA3 0.003 3.963 3.960 -0.000 0.000 0.255 175 G C 0.934 175.597 174.900 -0.394 0.000 1.097 175 G CA -0.345 44.383 45.100 -0.620 0.000 0.780 175 G HN 0.088 nan 8.290 nan 0.000 0.540 176 K N 1.855 122.121 120.400 -0.223 0.000 2.067 176 K HA -0.311 4.009 4.320 -0.000 0.000 0.226 176 K C 2.346 178.905 176.600 -0.069 0.000 1.046 176 K CA 2.358 58.585 56.287 -0.101 0.000 0.967 176 K CB -0.066 32.415 32.500 -0.032 0.000 0.749 176 K HN 0.375 nan 8.250 nan 0.000 0.456 177 E N -0.442 119.729 120.200 -0.049 0.000 2.396 177 E HA -0.147 4.203 4.350 -0.000 0.000 0.200 177 E C 1.243 177.816 176.600 -0.046 0.000 1.023 177 E CA 1.700 58.086 56.400 -0.023 0.000 0.857 177 E CB -0.147 29.552 29.700 -0.002 0.000 0.775 177 E HN 0.443 nan 8.360 nan 0.000 0.525 178 T N 1.013 115.508 114.554 -0.099 0.000 3.286 178 T HA 0.112 4.462 4.350 -0.000 0.000 0.237 178 T C 1.457 176.025 174.700 -0.221 0.000 0.969 178 T CA 0.640 62.652 62.100 -0.147 0.000 1.298 178 T CB -0.080 68.735 68.868 -0.089 0.000 1.053 178 T HN 0.241 nan 8.240 nan 0.000 0.402 179 L N 0.180 121.275 121.223 -0.213 0.000 2.685 179 L HA 0.523 4.862 4.340 -0.000 0.000 0.233 179 L C 1.120 178.034 176.870 0.072 0.000 1.173 179 L CA 0.510 55.307 54.840 -0.071 0.000 0.961 179 L CB -0.231 41.739 42.059 -0.149 0.000 1.217 179 L HN 0.075 nan 8.230 nan 0.000 0.478 180 Q N 1.331 121.157 119.800 0.044 0.000 2.129 180 Q HA 0.296 4.636 4.340 -0.000 0.000 0.274 180 Q C -0.434 175.667 176.000 0.168 0.000 0.854 180 Q CA -0.224 55.665 55.803 0.143 0.000 1.123 180 Q CB 0.739 29.529 28.738 0.086 0.000 1.226 180 Q HN 0.665 nan 8.270 nan 0.000 0.454 181 R N -1.552 119.061 120.500 0.188 0.000 2.854 181 R HA 0.660 5.000 4.340 -0.000 0.000 0.271 181 R C -0.954 175.550 176.300 0.340 0.000 0.996 181 R CA -0.601 55.613 56.100 0.191 0.000 0.961 181 R CB 1.602 31.962 30.300 0.101 0.000 1.182 181 R HN -0.235 nan 8.270 nan 0.000 0.479 182 T N 1.537 116.259 114.554 0.280 0.000 2.833 182 T HA 0.229 4.579 4.350 -0.000 0.000 0.297 182 T C -1.289 173.596 174.700 0.308 0.000 1.015 182 T CA -0.714 61.582 62.100 0.327 0.000 0.963 182 T CB 0.991 69.990 68.868 0.220 0.000 0.955 182 T HN 0.453 nan 8.240 nan 0.000 0.449 183 D N 2.852 123.488 120.400 0.394 0.000 2.280 183 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 183 D C 0.199 176.690 176.300 0.318 0.000 1.129 183 D CA -0.257 53.925 54.000 0.302 0.000 0.848 183 D CB 1.507 42.480 40.800 0.288 0.000 1.107 183 D HN 0.625 nan 8.370 nan 0.000 0.471 184 A N 4.294 127.250 122.820 0.226 0.000 2.407 184 A HA 0.423 4.743 4.320 -0.000 0.000 0.248 184 A C -2.182 175.452 177.584 0.085 0.000 1.082 184 A CA -1.003 51.135 52.037 0.169 0.000 0.785 184 A CB 0.011 19.091 19.000 0.134 0.000 1.020 184 A HN 0.318 nan 8.150 nan 0.000 0.489 185 P HA 0.237 nan 4.420 nan 0.000 0.271 185 P C -0.977 176.388 177.300 0.109 0.000 1.216 185 P CA -0.175 62.976 63.100 0.085 0.000 0.776 185 P CB 0.504 32.169 31.700 -0.059 0.000 0.881 186 K N 1.725 122.220 120.400 0.159 0.000 2.284 186 K HA 0.350 4.670 4.320 -0.000 0.000 0.287 186 K C 0.513 177.226 176.600 0.187 0.000 1.081 186 K CA -0.107 56.258 56.287 0.130 0.000 0.910 186 K CB -0.018 32.541 32.500 0.099 0.000 1.088 186 K HN 0.457 nan 8.250 nan 0.000 0.478 187 T N 0.632 115.287 114.554 0.167 0.000 2.943 187 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 187 T C -0.368 174.510 174.700 0.296 0.000 1.015 187 T CA -0.823 61.407 62.100 0.217 0.000 1.042 187 T CB 1.191 70.128 68.868 0.114 0.000 1.055 187 T HN 0.776 nan 8.240 nan 0.000 0.500 188 H N -0.185 119.004 119.070 0.197 0.000 2.951 188 H HA 0.392 4.948 4.556 -0.000 0.000 0.292 188 H C -2.151 173.374 175.328 0.329 0.000 1.412 188 H CA -1.136 55.027 56.048 0.191 0.000 1.206 188 H CB 0.716 30.549 29.762 0.118 0.000 1.862 188 H HN 0.697 nan 8.280 nan 0.000 0.502 189 M N 1.629 121.390 119.600 0.269 0.000 2.664 189 M HA 0.469 4.949 4.480 -0.000 0.000 0.314 189 M C -0.314 176.234 176.300 0.414 0.000 1.200 189 M CA -0.746 54.755 55.300 0.335 0.000 0.916 189 M CB 2.492 35.437 32.600 0.575 0.000 1.717 189 M HN 0.812 nan 8.290 nan 0.000 0.470 190 T N -2.411 112.317 114.554 0.291 0.000 2.907 190 T HA 0.499 4.849 4.350 -0.000 0.000 0.292 190 T C -1.136 173.547 174.700 -0.028 0.000 1.043 190 T CA -0.755 61.488 62.100 0.239 0.000 1.003 190 T CB 1.764 70.746 68.868 0.190 0.000 1.084 190 T HN 0.719 nan 8.240 nan 0.000 0.483 191 H N 1.758 120.637 119.070 -0.319 0.000 2.658 191 H HA 0.370 4.926 4.556 -0.000 0.000 0.337 191 H C -1.569 173.607 175.328 -0.252 0.000 1.009 191 H CA -0.417 55.271 56.048 -0.601 0.000 1.231 191 H CB 1.140 30.084 29.762 -1.364 0.000 1.508 191 H HN 0.912 nan 8.280 nan 0.000 0.517 192 H N 3.946 122.856 119.070 -0.267 0.000 2.823 192 H HA 0.433 4.989 4.556 -0.000 0.000 0.332 192 H C -1.266 173.967 175.328 -0.158 0.000 0.980 192 H CA -0.451 55.526 56.048 -0.118 0.000 1.286 192 H CB 1.287 30.979 29.762 -0.118 0.000 1.541 192 H HN 0.767 nan 8.280 nan 0.000 0.521 193 A N 5.036 127.560 122.820 -0.494 0.000 2.505 193 A HA 0.166 4.486 4.320 -0.000 0.000 0.271 193 A C 1.564 178.832 177.584 -0.527 0.000 1.112 193 A CA 0.341 52.135 52.037 -0.405 0.000 0.781 193 A CB -0.437 18.416 19.000 -0.244 0.000 1.059 193 A HN 0.701 nan 8.150 nan 0.000 0.508 194 V N 1.427 121.168 119.914 -0.288 0.000 2.719 194 V HA 0.188 4.308 4.120 -0.000 0.000 0.252 194 V C 0.852 176.884 176.094 -0.103 0.000 1.065 194 V CA 1.585 63.796 62.300 -0.148 0.000 1.086 194 V CB -1.594 30.170 31.823 -0.098 0.000 0.700 194 V HN 1.513 nan 8.190 nan 0.000 0.467 195 S N -1.486 114.156 115.700 -0.097 0.000 2.671 195 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 195 S C -0.027 174.595 174.600 0.037 0.000 1.166 195 S CA 0.104 58.301 58.200 -0.005 0.000 0.868 195 S CB 0.723 63.974 63.200 0.085 0.000 1.190 195 S HN 0.135 nan 8.310 nan 0.000 0.494 196 D N 1.413 121.887 120.400 0.123 0.000 2.149 196 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 196 D C 1.252 177.646 176.300 0.157 0.000 1.001 196 D CA 2.369 56.437 54.000 0.113 0.000 0.849 196 D CB -0.272 40.566 40.800 0.064 0.000 0.939 196 D HN 0.764 nan 8.370 nan 0.000 0.449 197 H N -1.457 117.590 119.070 -0.039 0.000 2.567 197 H HA 0.532 5.088 4.556 -0.000 0.000 0.267 197 H C -0.435 174.863 175.328 -0.050 0.000 1.148 197 H CA -0.372 55.655 56.048 -0.034 0.000 1.031 197 H CB -0.259 29.488 29.762 -0.026 0.000 1.691 197 H HN 0.119 nan 8.280 nan 0.000 0.588 198 E N 0.282 120.320 120.200 -0.270 0.000 2.388 198 E HA 0.641 4.991 4.350 -0.000 0.000 0.282 198 E C -1.882 174.559 176.600 -0.265 0.000 1.026 198 E CA -0.671 55.531 56.400 -0.330 0.000 0.820 198 E CB 2.190 31.592 29.700 -0.497 0.000 1.226 198 E HN 0.383 nan 8.360 nan 0.000 0.432 199 A N 1.442 124.067 122.820 -0.324 0.000 2.606 199 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 199 A C -1.201 176.081 177.584 -0.503 0.000 1.082 199 A CA -0.696 51.091 52.037 -0.418 0.000 0.685 199 A CB 1.946 20.610 19.000 -0.560 0.000 1.284 199 A HN 0.380 nan 8.150 nan 0.000 0.408 200 T N 1.220 115.493 114.554 -0.469 0.000 2.795 200 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 200 T C -0.730 173.631 174.700 -0.564 0.000 0.980 200 T CA -0.226 61.604 62.100 -0.450 0.000 1.012 200 T CB 0.773 69.474 68.868 -0.278 0.000 0.936 200 T HN 0.349 nan 8.240 nan 0.000 0.457 201 L N 3.368 124.226 121.223 -0.608 0.000 2.262 201 L HA 0.496 4.835 4.340 -0.000 0.000 0.288 201 L C 0.276 177.000 176.870 -0.243 0.000 1.035 201 L CA -0.309 54.241 54.840 -0.483 0.000 0.820 201 L CB 0.956 42.597 42.059 -0.698 0.000 1.204 201 L HN 0.510 nan 8.230 nan 0.000 0.424 202 R N 2.757 123.215 120.500 -0.070 0.000 2.294 202 R HA 0.504 4.844 4.340 -0.000 0.000 0.319 202 R C -1.100 175.296 176.300 0.159 0.000 0.984 202 R CA -0.258 55.815 56.100 -0.047 0.000 0.861 202 R CB 1.045 31.139 30.300 -0.343 0.000 1.104 202 R HN 0.686 nan 8.270 nan 0.000 0.451 203 c N 6.516 125.263 118.600 0.245 0.000 2.281 203 c HA 0.567 5.137 4.570 -0.000 0.000 0.325 203 c C -1.061 173.043 174.090 0.023 0.000 1.282 203 c CA -0.664 55.739 56.329 0.124 0.000 1.640 203 c CB -0.510 41.934 42.510 -0.110 0.000 2.288 203 c HN 0.921 nan 8.230 nan 0.000 0.507 204 W N 4.094 125.393 121.300 -0.001 0.000 2.551 204 W HA 0.627 5.286 4.660 -0.000 0.000 0.330 204 W C -0.069 176.539 176.519 0.149 0.000 1.063 204 W CA -0.391 57.010 57.345 0.094 0.000 1.222 204 W CB 1.599 31.056 29.460 -0.005 0.000 1.349 204 W HN 0.900 nan 8.180 nan 0.000 0.536 205 A N 4.562 127.701 122.820 0.532 0.000 2.375 205 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 205 A C -1.455 176.517 177.584 0.647 0.000 1.160 205 A CA -0.509 51.791 52.037 0.438 0.000 0.747 205 A CB 0.472 19.608 19.000 0.227 0.000 1.170 205 A HN 0.669 nan 8.150 nan 0.000 0.458 206 L N 0.893 122.422 121.223 0.509 0.000 2.350 206 L HA 0.573 4.913 4.340 -0.000 0.000 0.260 206 L C 0.612 177.631 176.870 0.247 0.000 1.015 206 L CA -0.948 54.099 54.840 0.345 0.000 0.821 206 L CB 2.079 44.280 42.059 0.237 0.000 1.370 206 L HN 0.764 nan 8.230 nan 0.000 0.416 207 S N 1.218 116.964 115.700 0.077 0.000 3.550 207 S HA -0.209 4.261 4.470 -0.000 0.000 0.372 207 S C -0.444 174.252 174.600 0.159 0.000 0.966 207 S CA 0.812 59.044 58.200 0.054 0.000 1.229 207 S CB -1.695 61.545 63.200 0.066 0.000 0.917 207 S HN 0.499 nan 8.310 nan 0.000 0.496 208 F N -1.092 118.927 119.950 0.115 0.000 2.507 208 F HA 0.885 5.412 4.527 -0.000 0.000 0.327 208 F C -0.549 175.466 175.800 0.358 0.000 1.068 208 F CA -1.637 56.415 58.000 0.087 0.000 0.965 208 F CB 0.906 39.727 39.000 -0.298 0.000 1.192 208 F HN 0.068 nan 8.300 nan 0.000 0.476 209 Y N 3.022 123.638 120.300 0.526 0.000 2.479 209 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 209 Y C -2.873 173.345 175.900 0.531 0.000 1.055 209 Y CA -2.532 55.877 58.100 0.515 0.000 1.023 209 Y CB 2.581 41.233 38.460 0.320 0.000 1.287 209 Y HN 0.529 nan 8.280 nan 0.000 0.447 210 P HA 0.151 nan 4.420 nan 0.000 0.275 210 P C -0.148 177.106 177.300 -0.077 0.000 1.266 210 P CA 0.222 62.924 63.100 -0.663 0.000 0.793 210 P CB 0.984 32.333 31.700 -0.585 0.000 1.074 211 A N -0.545 122.004 122.820 -0.451 0.000 2.225 211 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 211 A C 1.117 178.670 177.584 -0.052 0.000 1.164 211 A CA 0.899 52.575 52.037 -0.602 0.000 0.710 211 A CB -1.006 17.153 19.000 -1.402 0.000 0.780 211 A HN 0.632 nan 8.150 nan 0.000 0.473 212 E N -0.699 119.471 120.200 -0.051 0.000 2.343 212 E HA 0.598 4.948 4.350 -0.000 0.000 0.269 212 E C -0.944 175.649 176.600 -0.011 0.000 1.047 212 E CA -0.265 56.097 56.400 -0.064 0.000 0.874 212 E CB 0.562 30.182 29.700 -0.133 0.000 1.033 212 E HN 0.389 nan 8.360 nan 0.000 0.409 213 I N 1.351 121.878 120.570 -0.072 0.000 2.763 213 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 213 I C -1.650 174.406 176.117 -0.101 0.000 1.610 213 I CA -0.170 61.049 61.300 -0.135 0.000 1.002 213 I CB 2.320 40.058 38.000 -0.437 0.000 1.416 213 I HN 0.412 nan 8.210 nan 0.000 0.479 214 T N 6.935 121.431 114.554 -0.095 0.000 2.833 214 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 214 T C -1.087 173.571 174.700 -0.070 0.000 1.015 214 T CA -0.253 61.807 62.100 -0.067 0.000 0.963 214 T CB 1.052 69.888 68.868 -0.053 0.000 0.955 214 T HN 0.336 nan 8.240 nan 0.000 0.449 215 L N 3.606 124.792 121.223 -0.061 0.000 2.319 215 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 215 L C -0.373 176.475 176.870 -0.037 0.000 1.005 215 L CA 0.182 54.982 54.840 -0.067 0.000 0.828 215 L CB 1.645 43.669 42.059 -0.058 0.000 1.227 215 L HN 0.590 nan 8.230 nan 0.000 0.415 216 T N 3.376 117.904 114.554 -0.043 0.000 2.903 216 T HA 0.543 4.893 4.350 -0.000 0.000 0.299 216 T C -1.630 173.093 174.700 0.038 0.000 1.093 216 T CA -0.224 61.898 62.100 0.036 0.000 1.002 216 T CB 0.922 69.811 68.868 0.035 0.000 1.127 216 T HN 0.503 nan 8.240 nan 0.000 0.488 217 W N 1.498 122.891 121.300 0.155 0.000 2.689 217 W HA 0.678 5.338 4.660 0.000 0.000 0.340 217 W C -0.044 176.601 176.519 0.210 0.000 1.060 217 W CA -0.490 56.982 57.345 0.212 0.000 1.218 217 W CB 1.642 31.210 29.460 0.180 0.000 1.410 217 W HN 0.432 nan 8.180 nan 0.000 0.528 218 Q N 1.841 121.988 119.800 0.578 0.000 2.389 218 Q HA 0.481 4.821 4.340 -0.000 0.000 0.277 218 Q C -1.033 175.111 176.000 0.239 0.000 1.082 218 Q CA -1.236 54.763 55.803 0.326 0.000 0.810 218 Q CB 3.078 31.964 28.738 0.247 0.000 1.374 218 Q HN 0.369 nan 8.270 nan 0.000 0.422 219 R N 1.630 122.123 120.500 -0.012 0.000 2.439 219 R HA 0.216 4.556 4.340 -0.000 0.000 0.310 219 R C -1.075 175.119 176.300 -0.176 0.000 0.955 219 R CA -0.167 55.715 56.100 -0.364 0.000 0.853 219 R CB 0.677 30.651 30.300 -0.543 0.000 1.171 219 R HN 0.685 nan 8.270 nan 0.000 0.449 220 D N 3.327 123.641 120.400 -0.143 0.000 2.911 220 D HA -0.188 4.452 4.640 -0.000 0.000 0.227 220 D C 0.821 177.113 176.300 -0.014 0.000 1.164 220 D CA 2.035 55.999 54.000 -0.060 0.000 0.782 220 D CB -0.979 39.779 40.800 -0.070 0.000 1.094 220 D HN 1.053 nan 8.370 nan 0.000 0.425 221 G N -0.477 108.335 108.800 0.021 0.000 2.212 221 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.266 221 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.266 221 G C 0.166 175.068 174.900 0.004 0.000 0.978 221 G CA 0.758 45.879 45.100 0.035 0.000 0.632 221 G HN 0.770 nan 8.290 nan 0.000 0.537 222 E N 1.022 121.221 120.200 -0.002 0.000 2.349 222 E HA 0.424 4.774 4.350 -0.000 0.000 0.265 222 E C -0.908 175.702 176.600 0.017 0.000 1.064 222 E CA -0.636 55.761 56.400 -0.004 0.000 0.886 222 E CB 0.980 30.672 29.700 -0.013 0.000 1.036 222 E HN 0.271 nan 8.360 nan 0.000 0.413 223 D N 2.056 122.467 120.400 0.017 0.000 2.302 223 D HA 0.035 4.675 4.640 -0.000 0.000 0.248 223 D C -0.154 176.185 176.300 0.066 0.000 1.094 223 D CA -0.088 53.937 54.000 0.042 0.000 0.897 223 D CB 1.488 42.300 40.800 0.021 0.000 1.200 223 D HN 0.404 nan 8.370 nan 0.000 0.429 224 Q N 0.333 120.202 119.800 0.115 0.000 2.182 224 Q HA 0.089 4.428 4.340 -0.000 0.000 0.270 224 Q C 1.011 177.077 176.000 0.111 0.000 0.861 224 Q CA -0.080 55.798 55.803 0.125 0.000 1.098 224 Q CB 0.206 29.068 28.738 0.206 0.000 1.188 224 Q HN 0.506 nan 8.270 nan 0.000 0.464 225 T N -1.626 112.977 114.554 0.082 0.000 2.653 225 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 225 T C 1.414 176.143 174.700 0.048 0.000 1.035 225 T CA 1.534 63.673 62.100 0.063 0.000 1.154 225 T CB -0.035 68.855 68.868 0.038 0.000 0.862 225 T HN 0.377 nan 8.240 nan 0.000 0.441 226 Q N 0.756 120.578 119.800 0.036 0.000 2.451 226 Q HA 0.040 4.380 4.340 -0.000 0.000 0.206 226 Q C 0.549 176.563 176.000 0.022 0.000 0.947 226 Q CA 0.757 56.574 55.803 0.023 0.000 0.937 226 Q CB 0.144 28.891 28.738 0.016 0.000 1.025 226 Q HN 0.681 nan 8.270 nan 0.000 0.511 227 D N -0.808 119.612 120.400 0.033 0.000 2.479 227 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 227 D C -0.631 175.675 176.300 0.010 0.000 1.177 227 D CA 0.121 54.132 54.000 0.018 0.000 0.830 227 D CB 0.990 41.808 40.800 0.030 0.000 1.014 227 D HN -0.091 nan 8.370 nan 0.000 0.503 228 T N 0.299 114.878 114.554 0.041 0.000 2.855 228 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 228 T C -0.429 174.305 174.700 0.056 0.000 1.007 228 T CA -0.746 61.392 62.100 0.063 0.000 1.009 228 T CB 2.391 71.357 68.868 0.164 0.000 0.983 228 T HN -0.029 nan 8.240 nan 0.000 0.455 229 E N 2.124 122.371 120.200 0.078 0.000 2.174 229 E HA 0.515 4.865 4.350 -0.000 0.000 0.282 229 E C -1.417 175.220 176.600 0.061 0.000 0.992 229 E CA -0.773 55.672 56.400 0.074 0.000 0.803 229 E CB 0.638 30.429 29.700 0.151 0.000 1.090 229 E HN 0.367 nan 8.360 nan 0.000 0.396 230 L N 6.609 127.782 121.223 -0.084 0.000 2.404 230 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 230 L C -0.953 175.695 176.870 -0.369 0.000 0.980 230 L CA -0.887 53.852 54.840 -0.170 0.000 0.836 230 L CB 1.559 43.580 42.059 -0.063 0.000 1.238 230 L HN 0.482 nan 8.230 nan 0.000 0.408 231 V N 1.367 120.861 119.914 -0.700 0.000 3.133 231 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 231 V C 0.364 176.252 176.094 -0.343 0.000 1.084 231 V CA -0.678 61.233 62.300 -0.648 0.000 1.089 231 V CB 1.062 32.279 31.823 -1.010 0.000 1.073 231 V HN 0.920 nan 8.190 nan 0.000 0.477 232 E N 1.199 121.251 120.200 -0.247 0.000 2.344 232 E HA 0.140 4.490 4.350 -0.000 0.000 0.270 232 E C -0.229 176.314 176.600 -0.095 0.000 1.021 232 E CA -0.369 55.947 56.400 -0.139 0.000 0.887 232 E CB 0.680 30.312 29.700 -0.113 0.000 0.997 232 E HN 0.891 nan 8.360 nan 0.000 0.429 233 T N 5.373 119.910 114.554 -0.027 0.000 2.778 233 T HA 0.002 4.351 4.350 -0.000 0.000 0.282 233 T C -0.113 174.647 174.700 0.099 0.000 0.983 233 T CA 0.190 62.333 62.100 0.072 0.000 1.193 233 T CB -0.085 68.829 68.868 0.076 0.000 0.938 233 T HN 0.330 nan 8.240 nan 0.000 0.523 234 R N 4.538 125.113 120.500 0.126 0.000 2.500 234 R HA 0.431 4.771 4.340 -0.000 0.000 0.277 234 R C -2.444 173.982 176.300 0.211 0.000 1.026 234 R CA -2.192 53.985 56.100 0.128 0.000 1.058 234 R CB 0.005 30.354 30.300 0.082 0.000 1.078 234 R HN 0.346 nan 8.270 nan 0.000 0.509 235 P HA 0.024 nan 4.420 nan 0.000 0.276 235 P C -0.401 176.811 177.300 -0.146 0.000 1.243 235 P CA 0.020 63.038 63.100 -0.136 0.000 0.768 235 P CB 1.495 33.143 31.700 -0.087 0.000 0.856 236 A N 3.599 126.275 122.820 -0.239 0.000 2.066 236 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 236 A C 1.685 179.198 177.584 -0.119 0.000 1.157 236 A CA 1.325 53.281 52.037 -0.136 0.000 0.670 236 A CB -1.230 17.684 19.000 -0.144 0.000 0.804 236 A HN 0.697 nan 8.150 nan 0.000 0.453 237 G N -0.342 108.362 108.800 -0.159 0.000 2.176 237 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 237 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 237 G C 0.085 174.922 174.900 -0.106 0.000 0.986 237 G CA 0.751 45.786 45.100 -0.110 0.000 0.643 237 G HN 0.875 nan 8.290 nan 0.000 0.522 238 D N -1.108 119.214 120.400 -0.130 0.000 2.563 238 D HA 0.451 5.091 4.640 -0.000 0.000 0.237 238 D C 1.560 177.790 176.300 -0.116 0.000 1.282 238 D CA 0.465 54.405 54.000 -0.100 0.000 0.816 238 D CB -0.243 40.508 40.800 -0.081 0.000 1.066 238 D HN 1.495 nan 8.370 nan 0.000 0.501 239 G N 0.168 108.867 108.800 -0.169 0.000 2.195 239 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 239 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 239 G C 0.501 175.275 174.900 -0.209 0.000 0.984 239 G CA 0.465 45.469 45.100 -0.159 0.000 0.633 239 G HN 0.842 nan 8.290 nan 0.000 0.525 240 T N -1.663 112.710 114.554 -0.302 0.000 2.919 240 T HA 0.828 5.178 4.350 -0.000 0.000 0.282 240 T C -0.073 174.137 174.700 -0.817 0.000 1.020 240 T CA -0.834 61.078 62.100 -0.313 0.000 0.994 240 T CB 2.198 71.008 68.868 -0.097 0.000 1.180 240 T HN 0.361 nan 8.240 nan 0.000 0.566 241 F N -0.218 119.482 119.950 -0.416 0.000 2.613 241 F HA 0.663 5.190 4.527 -0.000 0.000 0.342 241 F C 0.467 175.786 175.800 -0.801 0.000 1.066 241 F CA -0.959 56.665 58.000 -0.627 0.000 1.002 241 F CB 2.062 40.584 39.000 -0.796 0.000 1.319 241 F HN 0.572 nan 8.300 nan 0.000 0.495 242 Q N 0.688 120.358 119.800 -0.216 0.000 2.456 242 Q HA 0.610 4.950 4.340 -0.000 0.000 0.284 242 Q C -1.513 174.675 176.000 0.313 0.000 1.061 242 Q CA -1.311 54.565 55.803 0.122 0.000 0.799 242 Q CB 3.828 32.713 28.738 0.246 0.000 1.445 242 Q HN 0.485 nan 8.270 nan 0.000 0.411 243 K N 1.301 121.968 120.400 0.445 0.000 2.598 243 K HA 0.416 4.736 4.320 -0.000 0.000 0.271 243 K C -1.989 174.704 176.600 0.154 0.000 0.947 243 K CA -0.547 55.875 56.287 0.224 0.000 0.854 243 K CB 1.936 34.593 32.500 0.262 0.000 1.401 243 K HN 0.767 nan 8.250 nan 0.000 0.415 244 W N 0.780 121.947 121.300 -0.222 0.000 3.029 244 W HA 0.833 5.492 4.660 -0.000 0.000 0.339 244 W C -1.848 174.535 176.519 -0.227 0.000 1.198 244 W CA -1.102 55.983 57.345 -0.434 0.000 1.148 244 W CB 1.425 30.203 29.460 -1.135 0.000 1.451 244 W HN 0.667 nan 8.180 nan 0.000 0.564 245 A N 1.253 124.278 122.820 0.342 0.000 2.398 245 A HA 0.858 5.177 4.320 -0.000 0.000 0.301 245 A C -1.415 176.508 177.584 0.566 0.000 1.041 245 A CA -0.479 51.797 52.037 0.399 0.000 0.711 245 A CB 1.275 20.441 19.000 0.276 0.000 1.240 245 A HN 1.313 nan 8.150 nan 0.000 0.420 246 A N 1.178 124.246 122.820 0.414 0.000 2.454 246 A HA 0.880 5.199 4.320 -0.000 0.000 0.302 246 A C -0.530 176.922 177.584 -0.219 0.000 1.079 246 A CA -0.240 51.836 52.037 0.064 0.000 0.731 246 A CB 1.534 20.502 19.000 -0.054 0.000 1.299 246 A HN 2.159 nan 8.150 nan 0.000 0.413 247 V N -0.879 118.674 119.914 -0.602 0.000 2.876 247 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 247 V C -0.500 175.251 176.094 -0.571 0.000 1.085 247 V CA -0.881 61.056 62.300 -0.604 0.000 0.945 247 V CB 1.344 32.640 31.823 -0.879 0.000 1.017 247 V HN 0.702 nan 8.190 nan 0.000 0.428 248 V N 4.165 123.837 119.914 -0.404 0.000 2.368 248 V HA 0.343 4.463 4.120 -0.000 0.000 0.266 248 V C 0.124 175.970 176.094 -0.414 0.000 1.045 248 V CA -0.018 62.062 62.300 -0.367 0.000 0.899 248 V CB 1.471 33.153 31.823 -0.235 0.000 1.006 248 V HN 0.764 nan 8.190 nan 0.000 0.470 249 V N 9.346 128.957 119.914 -0.506 0.000 2.509 249 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 249 V C -2.184 173.760 176.094 -0.249 0.000 1.047 249 V CA -1.995 60.029 62.300 -0.460 0.000 0.952 249 V CB 1.676 33.137 31.823 -0.602 0.000 0.988 249 V HN 0.738 nan 8.190 nan 0.000 0.469 250 P HA 0.152 nan 4.420 nan 0.000 0.271 250 P C -0.182 177.093 177.300 -0.041 0.000 1.226 250 P CA 0.062 63.114 63.100 -0.079 0.000 0.765 250 P CB 0.366 32.058 31.700 -0.014 0.000 0.835 251 S N 2.621 118.293 115.700 -0.047 0.000 2.558 251 S HA 0.273 4.743 4.470 -0.000 0.000 0.291 251 S C 1.700 176.325 174.600 0.041 0.000 1.306 251 S CA 1.162 59.364 58.200 0.003 0.000 1.056 251 S CB -0.384 62.826 63.200 0.016 0.000 0.836 251 S HN 0.908 nan 8.310 nan 0.000 0.504 252 G N 2.216 111.054 108.800 0.064 0.000 2.241 252 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 252 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 252 G C 0.434 175.393 174.900 0.098 0.000 0.998 252 G CA 0.386 45.531 45.100 0.075 0.000 0.621 252 G HN 0.656 nan 8.290 nan 0.000 0.519 253 Q N -0.110 119.759 119.800 0.116 0.000 2.220 253 Q HA 0.312 4.652 4.340 -0.000 0.000 0.205 253 Q C 1.725 177.897 176.000 0.286 0.000 0.865 253 Q CA 0.233 56.144 55.803 0.179 0.000 0.960 253 Q CB 0.304 29.166 28.738 0.206 0.000 1.097 253 Q HN 0.544 nan 8.270 nan 0.000 0.493 254 E N 1.360 121.697 120.200 0.229 0.000 2.130 254 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 254 E C 1.737 178.573 176.600 0.394 0.000 0.998 254 E CA 1.673 58.240 56.400 0.278 0.000 0.806 254 E CB -0.085 29.788 29.700 0.288 0.000 0.738 254 E HN 0.500 nan 8.360 nan 0.000 0.459 255 Q N 0.254 120.233 119.800 0.299 0.000 2.364 255 Q HA -0.051 4.289 4.340 -0.000 0.000 0.207 255 Q C 1.657 177.772 176.000 0.193 0.000 0.970 255 Q CA 0.961 56.907 55.803 0.239 0.000 0.888 255 Q CB -0.073 28.763 28.738 0.163 0.000 0.951 255 Q HN 0.155 nan 8.270 nan 0.000 0.469 256 R N -0.515 120.082 120.500 0.162 0.000 2.193 256 R HA 0.044 4.384 4.340 -0.000 0.000 0.213 256 R C -0.146 176.106 176.300 -0.079 0.000 1.055 256 R CA 0.417 56.501 56.100 -0.027 0.000 0.995 256 R CB 0.075 30.247 30.300 -0.215 0.000 0.893 256 R HN 0.258 nan 8.270 nan 0.000 0.459 257 Y N 0.674 121.084 120.300 0.185 0.000 2.320 257 Y HA 0.196 4.746 4.550 -0.000 0.000 0.324 257 Y C 0.637 176.786 175.900 0.414 0.000 1.190 257 Y CA -0.443 57.844 58.100 0.311 0.000 1.215 257 Y CB 1.592 40.199 38.460 0.245 0.000 1.221 257 Y HN -0.107 nan 8.280 nan 0.000 0.486 258 T N -0.920 113.992 114.554 0.596 0.000 2.921 258 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 258 T C -1.059 173.521 174.700 -0.199 0.000 1.013 258 T CA -0.848 61.359 62.100 0.178 0.000 0.990 258 T CB 0.847 69.708 68.868 -0.012 0.000 1.023 258 T HN 0.777 nan 8.240 nan 0.000 0.447 259 c N 4.264 122.418 118.600 -0.744 0.000 2.350 259 c HA 0.573 5.143 4.570 -0.000 0.000 0.348 259 c C -0.299 173.369 174.090 -0.702 0.000 1.260 259 c CA -0.276 55.435 56.329 -1.030 0.000 1.966 259 c CB -0.798 41.013 42.510 -1.165 0.000 2.380 259 c HN 0.978 nan 8.230 nan 0.000 0.535 260 H N 4.271 123.164 119.070 -0.295 0.000 2.589 260 H HA 0.500 5.056 4.556 -0.000 0.000 0.335 260 H C -0.838 174.401 175.328 -0.148 0.000 1.019 260 H CA -0.267 55.687 56.048 -0.157 0.000 1.213 260 H CB 1.774 31.479 29.762 -0.095 0.000 1.472 260 H HN 0.488 nan 8.280 nan 0.000 0.508 261 V N 3.939 123.833 119.914 -0.034 0.000 2.448 261 V HA 0.270 4.389 4.120 -0.000 0.000 0.295 261 V C -0.190 175.888 176.094 -0.026 0.000 1.025 261 V CA -0.764 61.502 62.300 -0.057 0.000 0.859 261 V CB 2.047 33.824 31.823 -0.078 0.000 0.988 261 V HN 0.714 nan 8.190 nan 0.000 0.431 262 Q N 2.553 122.331 119.800 -0.036 0.000 2.337 262 Q HA 0.715 5.055 4.340 -0.000 0.000 0.270 262 Q C -1.381 174.613 176.000 -0.010 0.000 1.043 262 Q CA -0.662 55.128 55.803 -0.022 0.000 0.794 262 Q CB 2.612 31.330 28.738 -0.034 0.000 1.281 262 Q HN 0.877 nan 8.270 nan 0.000 0.446 263 H N -0.207 118.794 119.070 -0.115 0.000 3.094 263 H HA 0.060 4.616 4.556 -0.000 0.000 0.346 263 H C -0.241 175.048 175.328 -0.064 0.000 1.238 263 H CA -0.376 55.593 56.048 -0.132 0.000 1.209 263 H CB 1.563 31.218 29.762 -0.178 0.000 1.911 263 H HN 0.739 nan 8.280 nan 0.000 0.540 264 E N 2.236 122.135 120.200 -0.503 0.000 2.209 264 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 264 E C 1.327 177.881 176.600 -0.077 0.000 0.993 264 E CA 1.250 57.498 56.400 -0.254 0.000 0.819 264 E CB -0.230 29.301 29.700 -0.282 0.000 0.745 264 E HN 0.775 nan 8.360 nan 0.000 0.477 265 G N 0.499 109.334 108.800 0.057 0.000 3.061 265 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 265 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 265 G C 0.258 175.253 174.900 0.158 0.000 1.175 265 G CA -0.171 45.053 45.100 0.207 0.000 0.812 265 G HN 0.057 nan 8.290 nan 0.000 0.523 266 L N 0.229 121.516 121.223 0.108 0.000 2.325 266 L HA 0.301 4.641 4.340 -0.000 0.000 0.281 266 L C -1.463 175.431 176.870 0.041 0.000 1.004 266 L CA -1.898 52.986 54.840 0.074 0.000 0.823 266 L CB 2.430 44.528 42.059 0.065 0.000 1.236 266 L HN -0.096 nan 8.230 nan 0.000 0.415 267 P HA -0.093 nan 4.420 nan 0.000 0.218 267 P C -0.187 177.122 177.300 0.016 0.000 1.148 267 P CA 1.266 64.380 63.100 0.023 0.000 0.822 267 P CB 0.247 31.961 31.700 0.024 0.000 0.784 268 K N -1.245 119.165 120.400 0.018 0.000 2.468 268 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 268 K C -2.819 173.790 176.600 0.016 0.000 0.932 268 K CA -2.485 53.811 56.287 0.014 0.000 0.794 268 K CB 1.700 34.208 32.500 0.013 0.000 1.241 268 K HN -0.284 nan 8.250 nan 0.000 0.428 269 P HA 0.009 nan 4.420 nan 0.000 0.266 269 P C -0.901 176.409 177.300 0.017 0.000 1.195 269 P CA 0.049 63.160 63.100 0.019 0.000 0.768 269 P CB 0.432 32.148 31.700 0.027 0.000 0.838 270 L N 2.383 123.607 121.223 0.001 0.000 2.350 270 L HA 0.400 4.739 4.340 -0.000 0.000 0.275 270 L C 0.464 177.288 176.870 -0.077 0.000 1.099 270 L CA 0.064 54.886 54.840 -0.029 0.000 0.808 270 L CB 0.844 42.878 42.059 -0.041 0.000 1.149 270 L HN 0.302 nan 8.230 nan 0.000 0.442 271 T N 4.238 118.722 114.554 -0.115 0.000 2.906 271 T HA 0.541 4.891 4.350 -0.000 0.000 0.302 271 T C -0.319 174.268 174.700 -0.188 0.000 1.002 271 T CA -0.456 61.489 62.100 -0.259 0.000 0.988 271 T CB 0.765 69.542 68.868 -0.151 0.000 0.972 271 T HN 0.266 nan 8.240 nan 0.000 0.447 272 L N 2.672 123.752 121.223 -0.239 0.000 2.334 272 L HA 0.769 5.109 4.340 -0.000 0.000 0.270 272 L C 0.193 177.027 176.870 -0.060 0.000 1.018 272 L CA -1.188 53.580 54.840 -0.120 0.000 0.811 272 L CB 1.832 43.822 42.059 -0.116 0.000 1.271 272 L HN 0.381 nan 8.230 nan 0.000 0.443 273 R N 1.073 121.610 120.500 0.061 0.000 2.584 273 R HA 0.237 4.577 4.340 -0.000 0.000 0.276 273 R C -1.641 174.806 176.300 0.244 0.000 1.046 273 R CA -0.640 55.573 56.100 0.188 0.000 0.906 273 R CB 2.172 32.550 30.300 0.131 0.000 1.215 273 R HN 0.707 nan 8.270 nan 0.000 0.449 274 W N 6.249 127.679 121.300 0.216 0.000 2.356 274 W HA 0.189 4.849 4.660 0.001 0.000 0.311 274 W C -0.837 175.759 176.519 0.129 0.000 1.328 274 W CA 0.492 57.945 57.345 0.180 0.000 1.251 274 W CB 0.578 30.175 29.460 0.228 0.000 1.280 274 W HN 0.829 nan 8.180 nan 0.000 0.524 275 E N 0.000 120.017 120.200 -0.305 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 275 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440