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 1cgi_1_E DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGLSRIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYTNAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.141 174.090 0.085 0.000 1.270 1 c CA 0.000 56.385 56.329 0.094 0.000 1.963 1 c CB 0.000 42.545 42.510 0.058 0.000 2.134 2 G N 1.831 110.679 108.800 0.080 0.000 2.393 2 G HA2 0.124 4.085 3.960 0.001 0.000 0.299 2 G HA3 0.124 4.085 3.960 0.001 0.000 0.299 2 G C -0.306 174.797 174.900 0.338 0.000 0.990 2 G CA 0.518 45.700 45.100 0.136 0.000 1.118 2 G HN 2.170 nan 8.290 nan 0.000 0.513 3 V N -0.036 120.092 119.914 0.357 0.000 2.637 3 V HA 0.309 4.430 4.120 0.001 0.000 0.274 3 V C -2.089 174.135 176.094 0.216 0.000 1.004 3 V CA -1.617 60.855 62.300 0.287 0.000 0.894 3 V CB 2.032 33.949 31.823 0.156 0.000 1.046 3 V HN 0.241 nan 8.190 nan 0.000 0.467 4 P HA 0.361 nan 4.420 nan 0.000 0.271 4 P C 1.002 178.281 177.300 -0.035 0.000 1.220 4 P CA 0.001 63.095 63.100 -0.010 0.000 0.768 4 P CB 1.541 33.110 31.700 -0.219 0.000 0.848 5 A N 4.045 126.835 122.820 -0.050 0.000 1.908 5 A HA -0.116 4.205 4.320 0.001 0.000 0.218 5 A C 0.907 178.443 177.584 -0.081 0.000 1.181 5 A CA 1.239 53.249 52.037 -0.044 0.000 0.627 5 A CB -0.913 18.061 19.000 -0.043 0.000 0.818 5 A HN 0.560 nan 8.150 nan 0.000 0.445 6 I N 0.302 120.789 120.570 -0.138 0.000 2.331 6 I HA 0.155 4.326 4.170 0.001 0.000 0.292 6 I C 0.065 176.033 176.117 -0.248 0.000 0.998 6 I CA -0.170 61.017 61.300 -0.188 0.000 1.267 6 I CB 1.485 39.350 38.000 -0.224 0.000 1.386 6 I HN 0.228 nan 8.210 nan 0.000 0.476 7 Q N 7.778 127.459 119.800 -0.199 0.000 2.279 7 Q HA 0.317 4.658 4.340 0.001 0.000 0.256 7 Q C -2.173 173.664 176.000 -0.272 0.000 0.937 7 Q CA -1.645 54.044 55.803 -0.192 0.000 0.933 7 Q CB 1.395 30.075 28.738 -0.098 0.000 1.189 7 Q HN 0.327 nan 8.270 nan 0.000 0.417 8 P HA 0.113 nan 4.420 nan 0.000 0.274 8 P C -0.764 176.444 177.300 -0.152 0.000 1.237 8 P CA -0.256 62.590 63.100 -0.424 0.000 0.793 8 P CB 0.871 32.079 31.700 -0.819 0.000 0.977 9 V N 3.236 123.090 119.914 -0.101 0.000 2.385 9 V HA 0.131 4.252 4.120 0.001 0.000 0.277 9 V C -0.227 175.886 176.094 0.032 0.000 1.012 9 V CA -0.577 61.711 62.300 -0.021 0.000 0.832 9 V CB 1.178 32.977 31.823 -0.040 0.000 1.028 9 V HN 0.352 nan 8.190 nan 0.000 0.436 10 L N 5.026 126.297 121.223 0.081 0.000 2.268 10 L HA 0.540 4.881 4.340 0.001 0.000 0.289 10 L C 0.748 177.662 176.870 0.073 0.000 1.064 10 L CA 0.558 55.461 54.840 0.105 0.000 0.824 10 L CB 1.179 43.340 42.059 0.170 0.000 1.202 10 L HN 0.822 nan 8.230 nan 0.000 0.433 11 S N 1.170 116.901 115.700 0.053 0.000 2.690 11 S HA 0.555 5.026 4.470 0.001 0.000 0.291 11 S C 1.278 175.901 174.600 0.038 0.000 1.138 11 S CA -0.151 58.073 58.200 0.039 0.000 1.013 11 S CB 1.483 64.699 63.200 0.027 0.000 1.053 11 S HN 0.692 nan 8.310 nan 0.000 0.539 12 G N 0.167 108.986 108.800 0.032 0.000 2.564 12 G HA2 -0.065 3.896 3.960 0.001 0.000 0.217 12 G HA3 -0.065 3.896 3.960 0.001 0.000 0.217 12 G C 0.935 175.849 174.900 0.024 0.000 1.120 12 G CA 0.487 45.603 45.100 0.028 0.000 0.752 12 G HN 0.683 nan 8.290 nan 0.000 0.558 13 L N 1.029 122.266 121.223 0.023 0.000 2.446 13 L HA 0.021 4.362 4.340 0.001 0.000 0.219 13 L C 2.921 179.801 176.870 0.017 0.000 1.116 13 L CA 1.003 55.854 54.840 0.018 0.000 0.844 13 L CB -0.129 41.941 42.059 0.017 0.000 0.970 13 L HN 0.386 nan 8.230 nan 0.000 0.457 14 S N -0.464 115.250 115.700 0.023 0.000 2.555 14 S HA -0.064 4.406 4.470 0.001 0.000 0.230 14 S C 1.830 176.438 174.600 0.013 0.000 0.978 14 S CA 0.341 58.553 58.200 0.019 0.000 0.934 14 S CB -0.101 63.121 63.200 0.035 0.000 0.766 14 S HN 0.420 nan 8.310 nan 0.000 0.533 15 R N 0.618 121.129 120.500 0.018 0.000 2.308 15 R HA 0.444 4.785 4.340 0.001 0.000 0.202 15 R C 0.715 177.023 176.300 0.013 0.000 0.898 15 R CA 0.270 56.379 56.100 0.016 0.000 1.046 15 R CB 0.272 30.585 30.300 0.023 0.000 1.026 15 R HN 0.597 nan 8.270 nan 0.000 0.512 16 I N -2.784 117.794 120.570 0.013 0.000 2.846 16 I HA 0.323 4.494 4.170 0.001 0.000 0.307 16 I C 0.247 176.371 176.117 0.011 0.000 1.053 16 I CA -1.193 60.115 61.300 0.013 0.000 1.050 16 I CB 1.813 39.822 38.000 0.015 0.000 1.239 16 I HN -0.333 nan 8.210 nan 0.000 0.439 17 V N 4.309 124.232 119.914 0.014 0.000 3.217 17 V HA -0.276 3.844 4.120 0.001 0.000 0.276 17 V C 0.454 176.556 176.094 0.013 0.000 1.093 17 V CA 1.104 63.413 62.300 0.015 0.000 1.216 17 V CB -2.247 29.587 31.823 0.020 0.000 0.743 17 V HN 0.966 nan 8.190 nan 0.000 0.401 18 N N 3.715 122.421 118.700 0.011 0.000 2.607 18 N HA -0.164 4.577 4.740 0.001 0.000 0.285 18 N C 0.982 176.489 175.510 -0.005 0.000 1.151 18 N CA 1.573 54.626 53.050 0.005 0.000 0.749 18 N CB -0.695 37.801 38.487 0.015 0.000 0.923 18 N HN 1.443 nan 8.380 nan 0.000 0.552 19 G N 1.215 110.010 108.800 -0.009 0.000 2.477 19 G HA2 -0.265 3.696 3.960 0.001 0.000 0.740 19 G HA3 -0.265 3.696 3.960 0.001 0.000 0.740 19 G C 0.100 174.994 174.900 -0.010 0.000 1.399 19 G CA 1.222 46.314 45.100 -0.014 0.000 0.902 19 G HN 0.898 nan 8.290 nan 0.000 0.507 20 E N -1.517 118.676 120.200 -0.012 0.000 2.423 20 E HA 0.672 5.023 4.350 0.001 0.000 0.269 20 E C -0.683 175.915 176.600 -0.004 0.000 0.948 20 E CA -0.924 55.476 56.400 0.000 0.000 0.802 20 E CB 1.661 31.372 29.700 0.017 0.000 1.339 20 E HN 0.531 nan 8.360 nan 0.000 0.445 21 E N 0.263 120.476 120.200 0.022 0.000 2.227 21 E HA 0.431 4.782 4.350 0.001 0.000 0.282 21 E C -0.795 175.871 176.600 0.109 0.000 1.015 21 E CA -0.522 55.914 56.400 0.060 0.000 0.823 21 E CB 1.227 30.985 29.700 0.097 0.000 1.081 21 E HN 0.560 nan 8.360 nan 0.000 0.396 22 A N 3.231 126.148 122.820 0.161 0.000 2.346 22 A HA 0.266 4.586 4.320 0.001 0.000 0.252 22 A C -0.245 177.335 177.584 -0.006 0.000 1.089 22 A CA -0.573 51.541 52.037 0.129 0.000 0.797 22 A CB 0.651 19.773 19.000 0.204 0.000 1.047 22 A HN 0.487 nan 8.150 nan 0.000 0.494 23 V N 2.473 122.280 119.914 -0.178 0.000 2.508 23 V HA 0.216 4.337 4.120 0.001 0.000 0.281 23 V C -2.097 173.649 176.094 -0.579 0.000 1.041 23 V CA -1.097 60.991 62.300 -0.352 0.000 1.016 23 V CB 0.612 32.262 31.823 -0.289 0.000 0.984 23 V HN 0.741 nan 8.190 nan 0.000 0.478 24 P HA 0.203 nan 4.420 nan 0.000 0.264 24 P C 0.947 177.956 177.300 -0.486 0.000 1.193 24 P CA 1.149 63.611 63.100 -1.063 0.000 0.763 24 P CB 0.553 31.518 31.700 -1.225 0.000 0.810 25 G N 2.606 111.211 108.800 -0.324 0.000 2.179 25 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 25 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 25 G C 0.947 175.626 174.900 -0.367 0.000 0.977 25 G CA 0.506 45.447 45.100 -0.265 0.000 0.641 25 G HN 0.522 nan 8.290 nan 0.000 0.533 26 S N -1.643 113.740 115.700 -0.529 0.000 2.561 26 S HA 0.189 4.660 4.470 0.001 0.000 0.225 26 S C 0.521 174.365 174.600 -1.259 0.000 0.977 26 S CA 0.667 58.364 58.200 -0.837 0.000 0.926 26 S CB -0.163 62.415 63.200 -1.037 0.000 0.769 26 S HN 0.646 nan 8.310 nan 0.000 0.533 27 W N 2.049 122.947 121.300 -0.671 0.000 2.036 27 W HA 0.381 5.043 4.660 0.003 0.000 0.294 27 W C -2.221 173.675 176.519 -1.038 0.000 0.948 27 W CA -1.941 54.671 57.345 -1.223 0.000 1.774 27 W CB 0.902 29.776 29.460 -0.977 0.000 1.950 27 W HN -0.006 nan 8.180 nan 0.000 0.384 28 P HA -0.208 nan 4.420 nan 0.000 0.219 28 P C 1.028 178.245 177.300 -0.138 0.000 1.146 28 P CA 1.736 64.653 63.100 -0.305 0.000 0.808 28 P CB 0.075 31.649 31.700 -0.211 0.000 0.779 29 W N 0.085 121.384 121.300 -0.002 0.000 3.047 29 W HA 0.310 4.970 4.660 -0.000 0.000 0.250 29 W C 0.573 177.126 176.519 0.057 0.000 1.314 29 W CA -0.524 56.825 57.345 0.007 0.000 1.540 29 W CB -1.479 27.996 29.460 0.024 0.000 1.127 29 W HN -0.148 nan 8.180 nan 0.000 0.679 30 Q N 2.882 122.657 119.800 -0.043 0.000 2.293 30 Q HA 0.363 4.703 4.340 0.001 0.000 0.263 30 Q C -0.346 175.756 176.000 0.170 0.000 1.002 30 Q CA -0.250 55.579 55.803 0.044 0.000 0.910 30 Q CB 0.949 29.634 28.738 -0.088 0.000 1.185 30 Q HN 0.268 nan 8.270 nan 0.000 0.401 31 V N 0.565 120.615 119.914 0.227 0.000 3.040 31 V HA 0.816 4.937 4.120 0.001 0.000 0.312 31 V C -0.725 175.526 176.094 0.262 0.000 1.115 31 V CA -0.924 61.508 62.300 0.219 0.000 0.998 31 V CB 2.146 34.051 31.823 0.137 0.000 1.042 31 V HN 0.632 nan 8.190 nan 0.000 0.433 32 S N 2.561 118.350 115.700 0.149 0.000 2.449 32 S HA 0.694 5.165 4.470 0.001 0.000 0.310 32 S C -0.592 173.895 174.600 -0.188 0.000 1.096 32 S CA -0.728 57.490 58.200 0.030 0.000 1.095 32 S CB 0.430 63.529 63.200 -0.168 0.000 1.007 32 S HN 0.747 nan 8.310 nan 0.000 0.474 33 L N 5.077 126.034 121.223 -0.444 0.000 2.305 33 L HA 0.514 4.855 4.340 0.001 0.000 0.281 33 L C 0.220 176.524 176.870 -0.943 0.000 1.085 33 L CA -0.302 54.133 54.840 -0.674 0.000 0.813 33 L CB 0.950 42.481 42.059 -0.880 0.000 1.157 33 L HN 0.679 nan 8.230 nan 0.000 0.436 34 Q N 1.200 120.723 119.800 -0.462 0.000 2.456 34 Q HA 0.323 4.664 4.340 0.001 0.000 0.284 34 Q C -1.346 174.784 176.000 0.216 0.000 1.061 34 Q CA -1.010 54.714 55.803 -0.132 0.000 0.799 34 Q CB 2.802 31.486 28.738 -0.090 0.000 1.445 34 Q HN 0.458 nan 8.270 nan 0.000 0.411 35 D N 0.956 121.554 120.400 0.330 0.000 2.372 35 D HA -0.018 4.623 4.640 0.001 0.000 0.243 35 D C 0.912 177.299 176.300 0.145 0.000 1.297 35 D CA 0.222 54.385 54.000 0.270 0.000 0.958 35 D CB 0.780 41.736 40.800 0.259 0.000 1.114 35 D HN 0.537 nan 8.370 nan 0.000 0.496 36 K N -1.215 119.243 120.400 0.096 0.000 2.296 36 K HA -0.022 4.299 4.320 0.001 0.000 0.200 36 K C 1.348 177.984 176.600 0.060 0.000 1.048 36 K CA 0.887 57.209 56.287 0.059 0.000 0.966 36 K CB -0.144 32.378 32.500 0.036 0.000 0.754 36 K HN 0.127 nan 8.250 nan 0.000 0.466 37 T N 0.755 115.358 114.554 0.081 0.000 3.007 37 T HA 0.017 4.368 4.350 0.001 0.000 0.270 37 T C 1.077 175.845 174.700 0.114 0.000 1.107 37 T CA 1.122 63.276 62.100 0.090 0.000 1.118 37 T CB -0.298 68.629 68.868 0.099 0.000 0.889 37 T HN 0.661 nan 8.240 nan 0.000 0.506 38 G N 1.288 110.160 108.800 0.120 0.000 2.248 38 G HA2 -0.214 3.746 3.960 0.001 0.000 0.252 38 G HA3 -0.214 3.746 3.960 0.001 0.000 0.252 38 G C -0.228 174.742 174.900 0.117 0.000 1.085 38 G CA -0.480 44.663 45.100 0.072 0.000 0.845 38 G HN 0.518 nan 8.290 nan 0.000 0.494 39 F N 1.427 121.395 119.950 0.030 0.000 2.402 39 F HA 0.610 5.138 4.527 0.002 0.000 0.355 39 F C 0.578 176.420 175.800 0.070 0.000 1.123 39 F CA -1.450 56.585 58.000 0.059 0.000 1.021 39 F CB 1.010 40.061 39.000 0.085 0.000 1.160 39 F HN 0.303 nan 8.300 nan 0.000 0.451 40 H N 6.451 125.205 119.070 -0.527 0.000 2.975 40 H HA 0.149 4.706 4.556 0.001 0.000 0.303 40 H C 0.156 175.338 175.328 -0.243 0.000 1.023 40 H CA 0.542 56.325 56.048 -0.442 0.000 1.473 40 H CB 0.392 29.840 29.762 -0.524 0.000 1.498 40 H HN 0.591 nan 8.280 nan 0.000 0.549 41 F N 1.453 121.192 119.950 -0.353 0.000 2.784 41 F HA 0.438 4.966 4.527 0.002 0.000 0.323 41 F C -0.417 175.282 175.800 -0.170 0.000 1.085 41 F CA -0.870 57.081 58.000 -0.083 0.000 1.196 41 F CB -0.277 38.782 39.000 0.098 0.000 1.053 41 F HN 0.423 nan 8.300 nan 0.000 0.578 42 c N -0.091 118.010 118.600 -0.831 0.000 3.259 42 c HA 0.767 5.338 4.570 0.001 0.000 0.344 42 c C 0.444 174.263 174.090 -0.452 0.000 1.401 42 c CA -0.595 55.484 56.329 -0.417 0.000 1.219 42 c CB 1.219 43.669 42.510 -0.101 0.000 1.521 42 c HN 0.691 nan 8.230 nan 0.000 0.455 43 G N -0.606 108.162 108.800 -0.052 0.000 2.932 43 G HA2 0.887 4.848 3.960 0.001 0.000 0.283 43 G HA3 0.887 4.848 3.960 0.001 0.000 0.283 43 G C -0.570 174.363 174.900 0.054 0.000 1.336 43 G CA 0.051 45.220 45.100 0.115 0.000 1.056 43 G HN 1.521 nan 8.290 nan 0.000 0.522 44 G N -1.511 107.356 108.800 0.111 0.000 2.559 44 G HA2 0.595 4.556 3.960 0.001 0.000 0.291 44 G HA3 0.595 4.556 3.960 0.001 0.000 0.291 44 G C -1.210 173.793 174.900 0.172 0.000 1.424 44 G CA -0.204 44.966 45.100 0.116 0.000 0.786 44 G HN 1.160 nan 8.290 nan 0.000 0.485 45 S N -0.546 115.265 115.700 0.185 0.000 2.538 45 S HA 0.643 5.114 4.470 0.001 0.000 0.288 45 S C -0.655 174.078 174.600 0.223 0.000 1.108 45 S CA -0.666 57.687 58.200 0.255 0.000 0.971 45 S CB 1.896 65.227 63.200 0.218 0.000 1.041 45 S HN 0.593 nan 8.310 nan 0.000 0.483 46 L N 2.984 124.367 121.223 0.266 0.000 2.281 46 L HA 0.410 4.751 4.340 0.001 0.000 0.285 46 L C 0.902 177.908 176.870 0.227 0.000 1.074 46 L CA -0.414 54.579 54.840 0.254 0.000 0.817 46 L CB 0.580 42.793 42.059 0.256 0.000 1.168 46 L HN 0.814 nan 8.230 nan 0.000 0.434 47 I N -0.467 120.233 120.570 0.216 0.000 3.854 47 I HA 0.268 4.439 4.170 0.001 0.000 0.312 47 I C 0.293 176.540 176.117 0.217 0.000 1.273 47 I CA -0.027 61.367 61.300 0.158 0.000 1.298 47 I CB 0.134 38.179 38.000 0.075 0.000 1.071 47 I HN 0.572 nan 8.210 nan 0.000 0.428 48 N N 0.202 119.092 118.700 0.317 0.000 3.316 48 N HA 0.275 5.016 4.740 0.001 0.000 0.300 48 N C -0.514 175.241 175.510 0.409 0.000 1.567 48 N CA -0.645 52.593 53.050 0.314 0.000 0.821 48 N CB 0.828 39.476 38.487 0.269 0.000 1.748 48 N HN -0.139 nan 8.380 nan 0.000 0.603 49 E N -0.132 120.113 120.200 0.076 0.000 2.489 49 E HA 0.185 4.536 4.350 0.001 0.000 0.193 49 E C 0.035 176.689 176.600 0.090 0.000 1.057 49 E CA 0.406 56.799 56.400 -0.012 0.000 0.866 49 E CB -0.026 29.433 29.700 -0.402 0.000 0.916 49 E HN 0.347 nan 8.360 nan 0.000 0.500 50 N N -1.013 117.762 118.700 0.124 0.000 2.382 50 N HA 0.056 4.797 4.740 0.001 0.000 0.200 50 N C -0.387 175.093 175.510 -0.051 0.000 1.122 50 N CA 0.246 53.303 53.050 0.013 0.000 0.870 50 N CB 0.442 38.892 38.487 -0.061 0.000 1.176 50 N HN 0.075 nan 8.380 nan 0.000 0.474 51 W N 1.062 122.404 121.300 0.070 0.000 2.706 51 W HA 0.654 5.315 4.660 0.000 0.000 0.346 51 W C -0.415 176.163 176.519 0.098 0.000 1.071 51 W CA -0.613 56.773 57.345 0.068 0.000 1.206 51 W CB 1.200 30.671 29.460 0.019 0.000 1.413 51 W HN -0.430 nan 8.180 nan 0.000 0.542 52 V N 2.517 122.658 119.914 0.378 0.000 2.709 52 V HA 0.529 4.650 4.120 0.001 0.000 0.308 52 V C -0.969 175.284 176.094 0.264 0.000 1.062 52 V CA -1.230 61.229 62.300 0.265 0.000 0.901 52 V CB 1.756 33.695 31.823 0.193 0.000 1.003 52 V HN 0.336 nan 8.190 nan 0.000 0.425 53 V N 3.836 123.872 119.914 0.203 0.000 2.435 53 V HA 0.811 4.932 4.120 0.001 0.000 0.290 53 V C 0.028 176.210 176.094 0.146 0.000 1.030 53 V CA 0.480 62.889 62.300 0.181 0.000 0.881 53 V CB 1.912 33.821 31.823 0.143 0.000 0.983 53 V HN 1.113 nan 8.190 nan 0.000 0.445 54 T N 4.404 119.039 114.554 0.135 0.000 2.654 54 T HA 0.773 5.123 4.350 0.001 0.000 0.289 54 T C -0.759 173.960 174.700 0.032 0.000 1.062 54 T CA 0.116 62.262 62.100 0.076 0.000 1.041 54 T CB 1.687 70.593 68.868 0.064 0.000 1.417 54 T HN 1.094 nan 8.240 nan 0.000 0.510 55 A N 0.427 123.213 122.820 -0.058 0.000 2.309 55 A HA 0.723 5.044 4.320 0.001 0.000 0.298 55 A C 1.173 178.587 177.584 -0.284 0.000 1.165 55 A CA 0.138 52.068 52.037 -0.179 0.000 0.821 55 A CB 0.517 19.297 19.000 -0.367 0.000 1.102 55 A HN 1.082 nan 8.150 nan 0.000 0.500 56 A N 1.069 123.687 122.820 -0.337 0.000 2.167 56 A HA -0.034 4.286 4.320 0.001 0.000 0.214 56 A C 1.552 178.792 177.584 -0.572 0.000 1.151 56 A CA 1.353 53.081 52.037 -0.515 0.000 0.735 56 A CB -0.786 17.709 19.000 -0.842 0.000 0.802 56 A HN 1.039 nan 8.150 nan 0.000 0.467 57 H N -3.174 115.722 119.070 -0.289 0.000 2.548 57 H HA 0.060 4.617 4.556 0.001 0.000 0.265 57 H C 1.508 176.838 175.328 0.004 0.000 0.969 57 H CA 0.827 56.841 56.048 -0.056 0.000 1.155 57 H CB -0.365 29.487 29.762 0.149 0.000 1.394 57 H HN 0.369 nan 8.280 nan 0.000 0.570 58 c N 1.037 119.496 118.600 -0.235 0.000 2.464 58 c HA 0.176 4.746 4.570 0.001 0.000 0.278 58 c C 1.790 175.887 174.090 0.011 0.000 1.375 58 c CA 1.073 57.401 56.329 -0.001 0.000 1.761 58 c CB -0.905 41.617 42.510 0.020 0.000 1.944 58 c HN 0.940 nan 8.230 nan 0.000 0.509 59 G N 1.160 109.935 108.800 -0.043 0.000 2.324 59 G HA2 -0.184 3.777 3.960 0.001 0.000 0.292 59 G HA3 -0.184 3.777 3.960 0.001 0.000 0.292 59 G C -0.135 174.725 174.900 -0.067 0.000 1.079 59 G CA 0.240 45.298 45.100 -0.070 0.000 1.026 59 G HN 0.405 nan 8.290 nan 0.000 0.506 60 V N 1.071 121.009 119.914 0.039 0.000 2.614 60 V HA 0.592 4.713 4.120 0.001 0.000 0.291 60 V C 1.181 177.300 176.094 0.042 0.000 1.049 60 V CA 0.537 62.909 62.300 0.121 0.000 1.038 60 V CB 1.156 33.106 31.823 0.211 0.000 0.980 60 V HN 0.801 nan 8.190 nan 0.000 0.481 61 T N -0.015 114.560 114.554 0.035 0.000 2.950 61 T HA 0.302 4.653 4.350 0.001 0.000 0.288 61 T C 1.259 175.972 174.700 0.022 0.000 1.035 61 T CA 0.091 62.194 62.100 0.004 0.000 1.028 61 T CB 1.431 70.285 68.868 -0.023 0.000 1.109 61 T HN 0.815 nan 8.240 nan 0.000 0.514 62 T N -1.715 112.837 114.554 -0.004 0.000 2.929 62 T HA -0.109 4.241 4.350 0.001 0.000 0.271 62 T C 1.983 176.687 174.700 0.005 0.000 1.085 62 T CA 1.326 63.421 62.100 -0.008 0.000 1.125 62 T CB -0.577 68.272 68.868 -0.031 0.000 0.874 62 T HN 0.482 nan 8.240 nan 0.000 0.494 63 S N 0.850 116.556 115.700 0.010 0.000 2.453 63 S HA 0.031 4.502 4.470 0.001 0.000 0.231 63 S C 0.521 175.148 174.600 0.045 0.000 1.005 63 S CA 0.077 58.287 58.200 0.017 0.000 0.949 63 S CB -0.434 62.769 63.200 0.005 0.000 0.774 63 S HN 0.567 nan 8.310 nan 0.000 0.510 64 D N 0.672 121.117 120.400 0.074 0.000 2.354 64 D HA 0.351 4.992 4.640 0.001 0.000 0.247 64 D C -0.328 176.023 176.300 0.085 0.000 1.138 64 D CA -0.057 54.025 54.000 0.138 0.000 0.958 64 D CB 1.442 42.404 40.800 0.270 0.000 1.144 64 D HN -0.028 nan 8.370 nan 0.000 0.458 65 V N 0.639 120.597 119.914 0.072 0.000 2.555 65 V HA 0.342 4.463 4.120 0.001 0.000 0.302 65 V C 0.069 176.157 176.094 -0.009 0.000 1.038 65 V CA -0.948 61.368 62.300 0.026 0.000 0.887 65 V CB 2.013 33.847 31.823 0.017 0.000 0.991 65 V HN 0.215 nan 8.190 nan 0.000 0.434 66 V N 4.619 124.531 119.914 -0.002 0.000 2.370 66 V HA 0.389 4.510 4.120 0.001 0.000 0.279 66 V C -0.103 175.990 176.094 -0.003 0.000 1.029 66 V CA -0.484 61.813 62.300 -0.005 0.000 0.870 66 V CB 1.641 33.482 31.823 0.030 0.000 0.984 66 V HN 0.638 nan 8.190 nan 0.000 0.451 67 V N 4.925 124.826 119.914 -0.023 0.000 2.347 67 V HA 0.732 4.852 4.120 0.001 0.000 0.280 67 V C 0.501 176.609 176.094 0.025 0.000 1.021 67 V CA -0.355 61.934 62.300 -0.018 0.000 0.847 67 V CB 1.356 33.134 31.823 -0.075 0.000 0.990 67 V HN 0.966 nan 8.190 nan 0.000 0.444 68 A N 3.467 126.314 122.820 0.045 0.000 2.325 68 A HA 0.783 5.104 4.320 0.001 0.000 0.333 68 A C 1.004 178.625 177.584 0.063 0.000 1.155 68 A CA 0.020 52.099 52.037 0.071 0.000 0.814 68 A CB 1.040 20.090 19.000 0.083 0.000 1.206 68 A HN 2.034 nan 8.150 nan 0.000 0.482 69 G N 0.533 109.378 108.800 0.075 0.000 2.225 69 G HA2 -0.180 3.780 3.960 0.001 0.000 0.264 69 G HA3 -0.180 3.780 3.960 0.001 0.000 0.264 69 G C -0.117 174.848 174.900 0.110 0.000 1.060 69 G CA 0.624 45.765 45.100 0.069 0.000 0.833 69 G HN 0.946 nan 8.290 nan 0.000 0.498 70 E N -1.519 118.790 120.200 0.180 0.000 2.204 70 E HA 0.703 5.054 4.350 0.001 0.000 0.276 70 E C 0.539 177.422 176.600 0.472 0.000 0.974 70 E CA -0.978 55.566 56.400 0.240 0.000 0.815 70 E CB 0.733 30.488 29.700 0.092 0.000 1.119 70 E HN 0.134 nan 8.360 nan 0.000 0.393 71 F N 1.973 122.057 119.950 0.222 0.000 2.376 71 F HA 0.215 4.743 4.527 0.003 0.000 0.234 71 F C 0.230 176.221 175.800 0.319 0.000 1.010 71 F CA 0.066 58.194 58.000 0.213 0.000 1.100 71 F CB 0.112 39.155 39.000 0.072 0.000 1.360 71 F HN 0.363 nan 8.300 nan 0.000 0.649 72 D N 1.269 121.691 120.400 0.037 0.000 2.339 72 D HA 0.131 4.772 4.640 0.001 0.000 0.241 72 D C 0.505 176.771 176.300 -0.057 0.000 1.183 72 D CA 0.244 54.171 54.000 -0.123 0.000 0.859 72 D CB 1.369 42.136 40.800 -0.056 0.000 1.067 72 D HN 0.454 nan 8.370 nan 0.000 0.484 73 Q N 1.955 121.672 119.800 -0.139 0.000 2.311 73 Q HA 0.044 4.385 4.340 0.001 0.000 0.203 73 Q C 1.721 177.623 176.000 -0.164 0.000 0.954 73 Q CA 0.645 56.294 55.803 -0.256 0.000 0.885 73 Q CB 0.394 28.823 28.738 -0.516 0.000 0.963 73 Q HN 0.548 nan 8.270 nan 0.000 0.471 74 G N 0.287 109.015 108.800 -0.121 0.000 2.920 74 G HA2 -0.065 3.896 3.960 0.001 0.000 0.208 74 G HA3 -0.065 3.896 3.960 0.001 0.000 0.208 74 G C 0.796 175.666 174.900 -0.049 0.000 1.159 74 G CA 0.072 45.123 45.100 -0.081 0.000 0.784 74 G HN 0.173 nan 8.290 nan 0.000 0.535 75 S N -0.390 115.286 115.700 -0.040 0.000 2.184 75 S HA 0.318 4.788 4.470 0.001 0.000 0.202 75 S C 1.390 175.980 174.600 -0.017 0.000 1.373 75 S CA 1.119 59.312 58.200 -0.012 0.000 1.117 75 S CB 0.375 63.581 63.200 0.010 0.000 0.715 75 S HN 0.262 nan 8.310 nan 0.000 0.427 76 S N -1.677 114.018 115.700 -0.008 0.000 4.694 76 S HA 0.025 4.496 4.470 0.001 0.000 0.038 76 S C -0.419 174.182 174.600 0.002 0.000 0.861 76 S CA 0.326 58.521 58.200 -0.008 0.000 0.912 76 S CB -1.177 62.019 63.200 -0.007 0.000 0.344 76 S HN 0.635 nan 8.310 nan 0.000 0.804 77 S N 0.872 116.577 115.700 0.009 0.000 2.902 77 S HA 0.451 4.922 4.470 0.001 0.000 0.250 77 S C -0.409 174.205 174.600 0.024 0.000 1.046 77 S CA -0.612 57.597 58.200 0.015 0.000 1.069 77 S CB 0.889 64.099 63.200 0.016 0.000 0.967 77 S HN 0.384 nan 8.310 nan 0.000 0.530 78 E N 1.258 121.473 120.200 0.026 0.000 2.263 78 E HA 0.442 4.793 4.350 0.001 0.000 0.264 78 E C -0.856 175.760 176.600 0.026 0.000 0.923 78 E CA -0.807 55.614 56.400 0.036 0.000 0.802 78 E CB 1.302 31.038 29.700 0.059 0.000 1.228 78 E HN -0.001 nan 8.360 nan 0.000 0.417 79 K N 2.465 122.881 120.400 0.027 0.000 2.206 79 K HA 0.264 4.585 4.320 0.001 0.000 0.268 79 K C -0.820 175.797 176.600 0.028 0.000 1.111 79 K CA -0.036 56.264 56.287 0.023 0.000 0.955 79 K CB -0.322 32.190 32.500 0.019 0.000 1.406 79 K HN 0.315 nan 8.250 nan 0.000 0.427 80 I N -1.496 119.089 120.570 0.025 0.000 2.846 80 I HA 0.395 4.566 4.170 0.001 0.000 0.307 80 I C -0.747 175.384 176.117 0.025 0.000 1.053 80 I CA -0.980 60.336 61.300 0.027 0.000 1.050 80 I CB 1.997 40.007 38.000 0.016 0.000 1.239 80 I HN 0.192 nan 8.210 nan 0.000 0.439 81 Q N 3.522 123.341 119.800 0.032 0.000 2.372 81 Q HA 0.412 4.752 4.340 0.001 0.000 0.259 81 Q C -1.186 174.830 176.000 0.026 0.000 0.993 81 Q CA -0.667 55.157 55.803 0.035 0.000 0.854 81 Q CB 1.810 30.582 28.738 0.056 0.000 1.231 81 Q HN 0.479 nan 8.270 nan 0.000 0.462 82 K N 4.205 124.616 120.400 0.017 0.000 2.296 82 K HA 0.316 4.637 4.320 0.001 0.000 0.257 82 K C -0.608 176.001 176.600 0.015 0.000 1.088 82 K CA -0.249 56.044 56.287 0.010 0.000 0.980 82 K CB 0.511 33.013 32.500 0.003 0.000 1.430 82 K HN 0.417 nan 8.250 nan 0.000 0.441 83 L N 2.216 123.452 121.223 0.020 0.000 2.350 83 L HA 0.327 4.668 4.340 0.001 0.000 0.275 83 L C 0.467 177.343 176.870 0.011 0.000 1.099 83 L CA -0.570 54.281 54.840 0.019 0.000 0.808 83 L CB 0.517 42.596 42.059 0.033 0.000 1.149 83 L HN 0.278 nan 8.230 nan 0.000 0.442 84 K N 1.759 122.160 120.400 0.002 0.000 2.090 84 K HA 0.608 4.929 4.320 0.001 0.000 0.249 84 K C -0.774 175.820 176.600 -0.010 0.000 0.995 84 K CA -0.439 55.847 56.287 -0.001 0.000 0.914 84 K CB 1.196 33.693 32.500 -0.006 0.000 1.057 84 K HN 0.362 nan 8.250 nan 0.000 0.462 85 I N 1.427 121.991 120.570 -0.010 0.000 2.412 85 I HA 0.231 4.401 4.170 0.001 0.000 0.296 85 I C 0.433 176.523 176.117 -0.044 0.000 0.987 85 I CA -0.092 61.195 61.300 -0.022 0.000 1.180 85 I CB 2.002 40.004 38.000 0.002 0.000 1.340 85 I HN 0.741 nan 8.210 nan 0.000 0.455 86 A N 5.079 127.856 122.820 -0.073 0.000 2.013 86 A HA 0.340 4.661 4.320 0.001 0.000 0.204 86 A C 0.727 178.248 177.584 -0.104 0.000 1.262 86 A CA 0.681 52.670 52.037 -0.080 0.000 0.800 86 A CB 0.511 19.455 19.000 -0.092 0.000 0.909 86 A HN 0.552 nan 8.150 nan 0.000 0.472 87 K N 0.035 120.361 120.400 -0.124 0.000 2.561 87 K HA 0.454 4.775 4.320 0.001 0.000 0.254 87 K C -2.053 174.444 176.600 -0.172 0.000 0.942 87 K CA -0.244 55.896 56.287 -0.246 0.000 0.818 87 K CB 2.272 34.570 32.500 -0.337 0.000 1.306 87 K HN -0.030 nan 8.250 nan 0.000 0.435 88 V N 4.565 124.340 119.914 -0.232 0.000 2.350 88 V HA 0.470 4.591 4.120 0.001 0.000 0.276 88 V C -0.679 175.329 176.094 -0.143 0.000 1.028 88 V CA -0.532 61.740 62.300 -0.046 0.000 0.860 88 V CB 0.497 32.304 31.823 -0.026 0.000 0.990 88 V HN 0.508 nan 8.190 nan 0.000 0.453 89 F N 3.976 124.057 119.950 0.218 0.000 2.451 89 F HA 0.442 4.970 4.527 0.001 0.000 0.367 89 F C 0.341 176.379 175.800 0.396 0.000 1.100 89 F CA -0.689 57.474 58.000 0.272 0.000 1.171 89 F CB 1.139 40.297 39.000 0.263 0.000 1.405 89 F HN 0.343 nan 8.300 nan 0.000 0.482 90 K N 2.600 123.238 120.400 0.396 0.000 2.258 90 K HA 0.170 4.490 4.320 0.001 0.000 0.284 90 K C 0.429 177.179 176.600 0.250 0.000 1.051 90 K CA -0.563 55.883 56.287 0.265 0.000 0.923 90 K CB 0.539 33.081 32.500 0.070 0.000 1.046 90 K HN 0.397 nan 8.250 nan 0.000 0.474 91 N N 1.987 120.690 118.700 0.005 0.000 2.232 91 N HA -0.127 4.614 4.740 0.001 0.000 0.251 91 N C 0.588 176.078 175.510 -0.032 0.000 1.242 91 N CA 0.708 53.568 53.050 -0.317 0.000 0.837 91 N CB 0.805 38.852 38.487 -0.734 0.000 1.079 91 N HN 0.791 nan 8.380 nan 0.000 0.461 92 S N 2.879 118.582 115.700 0.004 0.000 2.478 92 S HA 0.066 4.537 4.470 0.001 0.000 0.222 92 S C 1.107 175.720 174.600 0.022 0.000 1.008 92 S CA 0.470 58.705 58.200 0.058 0.000 0.928 92 S CB 0.158 63.416 63.200 0.096 0.000 0.781 92 S HN 0.585 nan 8.310 nan 0.000 0.518 93 K N 0.521 120.897 120.400 -0.039 0.000 2.444 93 K HA 0.147 4.467 4.320 0.001 0.000 0.193 93 K C -0.193 176.390 176.600 -0.028 0.000 1.024 93 K CA -0.279 55.978 56.287 -0.051 0.000 1.077 93 K CB -0.036 32.411 32.500 -0.089 0.000 0.833 93 K HN 0.609 nan 8.250 nan 0.000 0.517 94 Y N 2.032 122.264 120.300 -0.113 0.000 2.425 94 Y HA 0.003 4.554 4.550 0.001 0.000 0.331 94 Y C -0.346 175.521 175.900 -0.054 0.000 1.157 94 Y CA -0.187 57.861 58.100 -0.086 0.000 1.372 94 Y CB 0.366 38.780 38.460 -0.076 0.000 1.253 94 Y HN -0.047 nan 8.280 nan 0.000 0.536 95 N N 3.385 121.692 118.700 -0.655 0.000 2.443 95 N HA 0.181 4.921 4.740 0.001 0.000 0.269 95 N C 0.101 175.088 175.510 -0.871 0.000 0.985 95 N CA -0.053 52.672 53.050 -0.541 0.000 0.921 95 N CB 1.037 39.352 38.487 -0.287 0.000 1.195 95 N HN 0.749 nan 8.380 nan 0.000 0.492 96 S N 3.371 118.668 115.700 -0.671 0.000 2.489 96 S HA -0.035 4.436 4.470 0.001 0.000 0.228 96 S C 1.509 175.951 174.600 -0.263 0.000 0.995 96 S CA 0.278 58.215 58.200 -0.438 0.000 0.934 96 S CB -0.181 62.943 63.200 -0.126 0.000 0.771 96 S HN 0.573 nan 8.310 nan 0.000 0.522 97 L N 0.568 121.639 121.223 -0.254 0.000 2.127 97 L HA 0.078 4.419 4.340 0.001 0.000 0.203 97 L C 2.560 179.275 176.870 -0.259 0.000 1.080 97 L CA 1.208 55.926 54.840 -0.203 0.000 0.768 97 L CB -0.879 41.088 42.059 -0.154 0.000 0.924 97 L HN 0.292 nan 8.230 nan 0.000 0.444 98 T N -0.652 113.728 114.554 -0.290 0.000 3.037 98 T HA 0.219 4.569 4.350 0.001 0.000 0.252 98 T C 0.968 175.442 174.700 -0.377 0.000 1.073 98 T CA -0.087 61.827 62.100 -0.311 0.000 1.091 98 T CB 0.442 69.180 68.868 -0.217 0.000 0.935 98 T HN 0.139 nan 8.240 nan 0.000 0.488 99 I N 1.704 122.043 120.570 -0.386 0.000 5.719 99 I HA -0.159 4.012 4.170 0.001 0.000 0.126 99 I C 0.032 176.078 176.117 -0.117 0.000 1.816 99 I CA 0.041 61.177 61.300 -0.273 0.000 2.038 99 I CB -2.435 35.390 38.000 -0.292 0.000 3.381 99 I HN 0.273 nan 8.210 nan 0.000 0.169 100 N N 2.617 121.188 118.700 -0.214 0.000 2.508 100 N HA 0.335 5.076 4.740 0.001 0.000 0.285 100 N C 0.614 176.106 175.510 -0.030 0.000 1.144 100 N CA 0.177 53.187 53.050 -0.067 0.000 0.978 100 N CB 0.572 39.020 38.487 -0.064 0.000 1.180 100 N HN 0.191 nan 8.380 nan 0.000 0.484 101 N N 1.097 119.823 118.700 0.044 0.000 2.746 101 N HA -0.199 4.542 4.740 0.001 0.000 0.250 101 N C -1.263 174.350 175.510 0.172 0.000 1.055 101 N CA 0.421 53.490 53.050 0.032 0.000 0.699 101 N CB -0.979 37.483 38.487 -0.041 0.000 0.919 101 N HN 0.595 nan 8.380 nan 0.000 0.548 102 D N 0.967 121.514 120.400 0.244 0.000 2.994 102 D HA 0.332 4.973 4.640 0.001 0.000 0.240 102 D C 0.104 176.432 176.300 0.048 0.000 1.195 102 D CA 0.034 54.198 54.000 0.273 0.000 0.957 102 D CB -0.204 40.799 40.800 0.339 0.000 1.105 102 D HN 0.504 nan 8.370 nan 0.000 0.477 103 I N -0.288 120.250 120.570 -0.053 0.000 2.608 103 I HA 0.383 4.554 4.170 0.001 0.000 0.295 103 I C -0.886 175.213 176.117 -0.029 0.000 1.049 103 I CA -0.297 60.986 61.300 -0.028 0.000 1.063 103 I CB 2.119 40.114 38.000 -0.009 0.000 1.248 103 I HN -0.184 nan 8.210 nan 0.000 0.424 104 T N 7.077 121.725 114.554 0.157 0.000 3.032 104 T HA 0.505 4.856 4.350 0.001 0.000 0.312 104 T C -0.965 173.961 174.700 0.377 0.000 1.078 104 T CA -0.411 61.854 62.100 0.274 0.000 1.028 104 T CB 1.431 70.358 68.868 0.099 0.000 1.091 104 T HN 0.299 nan 8.240 nan 0.000 0.457 105 L N 3.711 125.240 121.223 0.509 0.000 2.307 105 L HA 0.631 4.971 4.340 0.001 0.000 0.284 105 L C -0.673 176.531 176.870 0.557 0.000 1.023 105 L CA -0.857 54.260 54.840 0.461 0.000 0.810 105 L CB 1.258 43.468 42.059 0.252 0.000 1.231 105 L HN 0.367 nan 8.230 nan 0.000 0.423 106 L N 3.837 125.345 121.223 0.474 0.000 2.313 106 L HA 0.498 4.838 4.340 0.001 0.000 0.283 106 L C -0.220 176.764 176.870 0.190 0.000 1.013 106 L CA -0.599 54.430 54.840 0.315 0.000 0.816 106 L CB 1.810 43.983 42.059 0.190 0.000 1.236 106 L HN 0.532 nan 8.230 nan 0.000 0.419 107 K N 4.311 124.684 120.400 -0.044 0.000 2.240 107 K HA 0.533 4.853 4.320 0.001 0.000 0.271 107 K C -0.858 175.566 176.600 -0.293 0.000 1.018 107 K CA -0.588 55.363 56.287 -0.559 0.000 0.874 107 K CB 1.036 32.983 32.500 -0.921 0.000 1.098 107 K HN 0.525 nan 8.250 nan 0.000 0.458 108 L N 2.649 123.701 121.223 -0.285 0.000 2.371 108 L HA 0.145 4.486 4.340 0.001 0.000 0.272 108 L C 1.378 178.167 176.870 -0.135 0.000 1.124 108 L CA -0.325 54.431 54.840 -0.140 0.000 0.816 108 L CB 1.551 43.565 42.059 -0.074 0.000 1.129 108 L HN 0.746 nan 8.230 nan 0.000 0.448 109 S N 0.318 115.970 115.700 -0.080 0.000 2.362 109 S HA -0.020 4.451 4.470 0.001 0.000 0.221 109 S C 0.652 175.225 174.600 -0.045 0.000 1.032 109 S CA 0.721 58.884 58.200 -0.062 0.000 0.973 109 S CB 0.216 63.390 63.200 -0.042 0.000 0.849 109 S HN 0.773 nan 8.310 nan 0.000 0.465 110 T N 2.418 116.954 114.554 -0.031 0.000 2.743 110 T HA 0.685 5.036 4.350 0.001 0.000 0.292 110 T C -0.261 174.434 174.700 -0.009 0.000 0.972 110 T CA -0.534 61.557 62.100 -0.015 0.000 0.967 110 T CB 1.436 70.303 68.868 -0.001 0.000 0.926 110 T HN 0.308 nan 8.240 nan 0.000 0.459 111 A N 2.976 125.788 122.820 -0.013 0.000 2.498 111 A HA 0.624 4.945 4.320 0.001 0.000 0.239 111 A C 0.753 178.358 177.584 0.036 0.000 1.068 111 A CA -0.613 51.422 52.037 -0.005 0.000 0.766 111 A CB -0.128 18.855 19.000 -0.027 0.000 1.003 111 A HN 1.083 nan 8.150 nan 0.000 0.497 112 A N 2.016 124.888 122.820 0.087 0.000 2.327 112 A HA 0.562 4.883 4.320 0.001 0.000 0.283 112 A C 0.508 178.207 177.584 0.192 0.000 1.127 112 A CA -0.347 51.785 52.037 0.159 0.000 0.810 112 A CB 0.206 19.352 19.000 0.242 0.000 1.066 112 A HN 0.968 nan 8.150 nan 0.000 0.492 113 S N 2.724 118.539 115.700 0.192 0.000 2.494 113 S HA 0.319 4.790 4.470 0.001 0.000 0.312 113 S C -0.328 174.490 174.600 0.363 0.000 1.121 113 S CA -0.288 58.029 58.200 0.195 0.000 1.068 113 S CB -0.721 62.549 63.200 0.116 0.000 1.141 113 S HN 0.408 nan 8.310 nan 0.000 0.527 114 F N 3.334 123.315 119.950 0.051 0.000 2.635 114 F HA 0.093 4.619 4.527 -0.000 0.000 0.379 114 F C 1.500 177.325 175.800 0.043 0.000 1.094 114 F CA -0.346 57.689 58.000 0.058 0.000 1.300 114 F CB -0.398 38.641 39.000 0.065 0.000 1.035 114 F HN 0.554 nan 8.300 nan 0.000 0.581 115 S N 2.089 117.885 115.700 0.160 0.000 2.998 115 S HA 0.349 4.819 4.470 0.001 0.000 0.321 115 S C 0.549 175.163 174.600 0.024 0.000 1.171 115 S CA -0.876 57.372 58.200 0.080 0.000 0.882 115 S CB 1.763 64.994 63.200 0.052 0.000 1.301 115 S HN 0.549 nan 8.310 nan 0.000 0.629 116 Q N 0.584 120.385 119.800 0.000 0.000 2.187 116 Q HA -0.004 4.336 4.340 0.001 0.000 0.199 116 Q C 1.571 177.528 176.000 -0.072 0.000 0.957 116 Q CA 1.696 57.481 55.803 -0.030 0.000 0.857 116 Q CB -0.203 28.515 28.738 -0.034 0.000 0.929 116 Q HN 0.922 nan 8.270 nan 0.000 0.453 117 T N -3.563 110.951 114.554 -0.065 0.000 3.069 117 T HA 0.257 4.608 4.350 0.001 0.000 0.252 117 T C 0.306 174.952 174.700 -0.089 0.000 1.053 117 T CA -0.254 61.794 62.100 -0.088 0.000 0.964 117 T CB 0.457 69.289 68.868 -0.059 0.000 1.005 117 T HN -0.153 nan 8.240 nan 0.000 0.532 118 V N 1.679 121.536 119.914 -0.094 0.000 2.638 118 V HA 0.777 4.898 4.120 0.001 0.000 0.306 118 V C -0.650 175.215 176.094 -0.382 0.000 1.052 118 V CA -0.619 61.592 62.300 -0.148 0.000 0.885 118 V CB 1.816 33.622 31.823 -0.028 0.000 0.999 118 V HN 0.581 nan 8.190 nan 0.000 0.424 119 S N 1.872 117.224 115.700 -0.580 0.000 2.655 119 S HA 0.908 5.379 4.470 0.001 0.000 0.266 119 S C -0.569 173.728 174.600 -0.505 0.000 1.149 119 S CA -0.335 57.343 58.200 -0.869 0.000 0.818 119 S CB 1.592 64.647 63.200 -0.242 0.000 1.130 119 S HN 1.270 nan 8.310 nan 0.000 0.476 120 A N 0.180 122.861 122.820 -0.231 0.000 2.350 120 A HA 0.904 5.224 4.320 0.001 0.000 0.318 120 A C -0.658 176.995 177.584 0.116 0.000 1.132 120 A CA -0.859 51.246 52.037 0.114 0.000 0.811 120 A CB 1.310 20.487 19.000 0.295 0.000 1.313 120 A HN 0.917 nan 8.150 nan 0.000 0.454 121 V N 0.204 120.075 119.914 -0.072 0.000 2.644 121 V HA 0.335 4.455 4.120 0.001 0.000 0.295 121 V C 0.076 176.020 176.094 -0.250 0.000 1.053 121 V CA -0.568 61.403 62.300 -0.549 0.000 0.987 121 V CB 0.944 32.239 31.823 -0.880 0.000 1.006 121 V HN 0.998 nan 8.190 nan 0.000 0.472 122 c N 6.614 125.069 118.600 -0.241 0.000 2.637 122 c HA 0.347 4.918 4.570 0.001 0.000 0.418 122 c C 0.345 174.379 174.090 -0.095 0.000 1.319 122 c CA -0.723 55.548 56.329 -0.096 0.000 1.949 122 c CB -0.469 42.016 42.510 -0.042 0.000 2.639 122 c HN 0.708 nan 8.230 nan 0.000 0.594 123 L N 6.057 127.252 121.223 -0.046 0.000 2.334 123 L HA 0.414 4.755 4.340 0.001 0.000 0.277 123 L C -1.469 175.408 176.870 0.012 0.000 1.075 123 L CA -1.110 53.711 54.840 -0.031 0.000 0.804 123 L CB 1.725 43.768 42.059 -0.026 0.000 1.174 123 L HN 0.520 nan 8.230 nan 0.000 0.438 124 P HA 0.112 nan 4.420 nan 0.000 0.297 124 P C -1.069 176.278 177.300 0.078 0.000 1.303 124 P CA -0.459 62.715 63.100 0.123 0.000 0.753 124 P CB 1.030 32.862 31.700 0.220 0.000 1.281 125 S N -1.829 113.925 115.700 0.089 0.000 2.473 125 S HA 0.496 4.967 4.470 0.001 0.000 0.307 125 S C 1.250 175.887 174.600 0.061 0.000 1.094 125 S CA -0.115 58.115 58.200 0.050 0.000 1.070 125 S CB 0.694 63.907 63.200 0.022 0.000 1.019 125 S HN 0.506 nan 8.310 nan 0.000 0.480 126 A N 4.272 127.122 122.820 0.050 0.000 1.940 126 A HA -0.122 4.199 4.320 0.001 0.000 0.221 126 A C 2.235 179.845 177.584 0.043 0.000 1.190 126 A CA 2.703 54.772 52.037 0.052 0.000 0.647 126 A CB -1.454 17.571 19.000 0.041 0.000 0.821 126 A HN 0.963 nan 8.150 nan 0.000 0.457 127 S N 0.105 115.818 115.700 0.022 0.000 2.419 127 S HA -0.073 4.397 4.470 0.001 0.000 0.233 127 S C 0.444 175.036 174.600 -0.013 0.000 1.016 127 S CA 0.648 58.849 58.200 0.002 0.000 0.974 127 S CB -0.514 62.680 63.200 -0.011 0.000 0.786 127 S HN 0.638 nan 8.310 nan 0.000 0.492 128 D N 2.456 122.851 120.400 -0.007 0.000 2.548 128 D HA 0.070 4.711 4.640 0.001 0.000 0.231 128 D C -0.278 175.996 176.300 -0.043 0.000 1.142 128 D CA 0.800 54.760 54.000 -0.067 0.000 0.866 128 D CB 0.237 41.029 40.800 -0.013 0.000 1.190 128 D HN 0.123 nan 8.370 nan 0.000 0.469 129 D N 2.176 122.450 120.400 -0.209 0.000 2.469 129 D HA 0.159 4.800 4.640 0.001 0.000 0.251 129 D C -1.153 175.003 176.300 -0.240 0.000 1.173 129 D CA -0.537 53.386 54.000 -0.129 0.000 0.882 129 D CB 0.331 41.073 40.800 -0.096 0.000 1.129 129 D HN 0.104 nan 8.370 nan 0.000 0.549 130 F N 2.009 121.953 119.950 -0.011 0.000 2.332 130 F HA 0.423 4.950 4.527 0.001 0.000 0.368 130 F C 1.013 176.807 175.800 -0.009 0.000 1.110 130 F CA -0.787 57.205 58.000 -0.014 0.000 1.087 130 F CB 1.496 40.484 39.000 -0.019 0.000 1.235 130 F HN 0.279 nan 8.300 nan 0.000 0.470 131 A N 2.624 125.511 122.820 0.112 0.000 2.540 131 A HA 0.492 4.813 4.320 0.001 0.000 0.239 131 A C 0.477 178.104 177.584 0.072 0.000 1.061 131 A CA -0.102 51.974 52.037 0.066 0.000 0.758 131 A CB -0.181 18.838 19.000 0.031 0.000 0.991 131 A HN 0.894 nan 8.150 nan 0.000 0.502 132 A N 1.764 124.618 122.820 0.056 0.000 2.440 132 A HA 0.538 4.858 4.320 0.001 0.000 0.251 132 A C 1.515 179.124 177.584 0.042 0.000 1.089 132 A CA 0.594 52.660 52.037 0.049 0.000 0.779 132 A CB -0.351 18.678 19.000 0.048 0.000 1.022 132 A HN 2.744 nan 8.150 nan 0.000 0.492 133 G N 1.656 110.479 108.800 0.038 0.000 2.176 133 G HA2 -0.178 3.783 3.960 0.001 0.000 0.232 133 G HA3 -0.178 3.783 3.960 0.001 0.000 0.232 133 G C 0.331 175.252 174.900 0.035 0.000 0.986 133 G CA 0.245 45.365 45.100 0.033 0.000 0.643 133 G HN 1.184 nan 8.290 nan 0.000 0.522 134 T N 2.134 116.714 114.554 0.043 0.000 2.851 134 T HA 0.501 4.851 4.350 0.001 0.000 0.298 134 T C 0.452 175.178 174.700 0.043 0.000 0.977 134 T CA 0.612 62.744 62.100 0.053 0.000 1.126 134 T CB 1.509 70.430 68.868 0.089 0.000 0.916 134 T HN 0.194 nan 8.240 nan 0.000 0.529 135 T N 3.373 117.957 114.554 0.051 0.000 2.771 135 T HA 0.431 4.782 4.350 0.001 0.000 0.291 135 T C 0.142 174.893 174.700 0.085 0.000 0.954 135 T CA -0.494 61.638 62.100 0.054 0.000 1.045 135 T CB 0.099 69.003 68.868 0.060 0.000 0.917 135 T HN 0.701 nan 8.240 nan 0.000 0.484 136 c N 2.523 121.160 118.600 0.061 0.000 3.119 136 c HA 0.875 5.445 4.570 0.001 0.000 0.359 136 c C -0.316 173.786 174.090 0.021 0.000 1.486 136 c CA -0.636 55.738 56.329 0.076 0.000 1.556 136 c CB 1.739 44.224 42.510 -0.043 0.000 2.063 136 c HN 0.649 nan 8.230 nan 0.000 0.454 137 V N 0.455 120.340 119.914 -0.048 0.000 2.789 137 V HA 0.702 4.823 4.120 0.001 0.000 0.311 137 V C -0.302 175.579 176.094 -0.355 0.000 1.073 137 V CA -0.219 61.937 62.300 -0.242 0.000 0.921 137 V CB 1.696 33.257 31.823 -0.438 0.000 1.009 137 V HN 0.922 nan 8.190 nan 0.000 0.426 138 T N 2.603 116.951 114.554 -0.343 0.000 2.863 138 T HA 0.805 5.156 4.350 0.001 0.000 0.285 138 T C -0.478 173.991 174.700 -0.386 0.000 1.009 138 T CA -0.120 61.803 62.100 -0.296 0.000 0.989 138 T CB 1.515 70.303 68.868 -0.133 0.000 1.004 138 T HN 1.082 nan 8.240 nan 0.000 0.455 139 T N 0.509 114.833 114.554 -0.382 0.000 2.903 139 T HA 0.915 5.265 4.350 0.001 0.000 0.299 139 T C -0.028 174.487 174.700 -0.307 0.000 1.093 139 T CA -0.401 61.421 62.100 -0.464 0.000 1.002 139 T CB 1.719 70.099 68.868 -0.814 0.000 1.127 139 T HN 1.144 nan 8.240 nan 0.000 0.488 140 G N -0.237 108.334 108.800 -0.383 0.000 2.324 140 G HA2 0.350 4.311 3.960 0.001 0.000 0.293 140 G HA3 0.350 4.311 3.960 0.001 0.000 0.293 140 G C -1.647 172.964 174.900 -0.481 0.000 1.297 140 G CA -0.836 44.060 45.100 -0.340 0.000 0.853 140 G HN 0.664 nan 8.290 nan 0.000 0.535 141 W N 1.472 122.676 121.300 -0.160 0.000 2.764 141 W HA 0.455 5.115 4.660 0.001 0.000 0.427 141 W C 0.931 177.347 176.519 -0.171 0.000 0.896 141 W CA -0.250 56.928 57.345 -0.277 0.000 2.307 141 W CB 0.906 29.980 29.460 -0.644 0.000 1.192 141 W HN 0.815 nan 8.180 nan 0.000 0.731 142 G N 0.840 109.693 108.800 0.088 0.000 2.572 142 G HA2 0.428 4.389 3.960 0.001 0.000 0.261 142 G HA3 0.428 4.389 3.960 0.001 0.000 0.261 142 G C -0.102 174.838 174.900 0.067 0.000 1.197 142 G CA -0.671 44.491 45.100 0.103 0.000 0.870 142 G HN 0.016 nan 8.290 nan 0.000 0.548 143 L N -0.060 121.211 121.223 0.081 0.000 2.483 143 L HA 0.128 4.469 4.340 0.001 0.000 0.276 143 L C 1.832 178.733 176.870 0.052 0.000 1.213 143 L CA -0.300 54.579 54.840 0.065 0.000 0.843 143 L CB 0.074 42.181 42.059 0.081 0.000 1.107 143 L HN 0.507 nan 8.230 nan 0.000 0.487 144 T N 0.233 114.810 114.554 0.037 0.000 2.896 144 T HA 0.080 4.431 4.350 0.001 0.000 0.263 144 T C 0.603 175.331 174.700 0.047 0.000 1.050 144 T CA 0.914 63.031 62.100 0.028 0.000 1.140 144 T CB 0.038 68.911 68.868 0.009 0.000 0.877 144 T HN 0.391 nan 8.240 nan 0.000 0.457 145 R N 0.207 120.744 120.500 0.062 0.000 2.574 145 R HA 0.242 4.583 4.340 0.001 0.000 0.288 145 R C -0.050 176.325 176.300 0.125 0.000 1.004 145 R CA -0.615 55.539 56.100 0.091 0.000 0.895 145 R CB 0.844 31.181 30.300 0.062 0.000 1.191 145 R HN 0.167 nan 8.270 nan 0.000 0.444 146 Y N 2.612 122.931 120.300 0.030 0.000 2.228 146 Y HA -0.228 4.323 4.550 0.001 0.000 0.285 146 Y C 1.409 177.332 175.900 0.037 0.000 1.178 146 Y CA 2.052 60.174 58.100 0.037 0.000 1.202 146 Y CB -0.006 38.478 38.460 0.039 0.000 0.974 146 Y HN 0.526 nan 8.280 nan 0.000 0.527 147 T N 0.961 115.409 114.554 -0.177 0.000 3.252 147 T HA -0.002 4.349 4.350 0.001 0.000 0.250 147 T C 1.191 175.834 174.700 -0.096 0.000 1.123 147 T CA 0.623 62.606 62.100 -0.195 0.000 1.006 147 T CB -0.307 68.534 68.868 -0.045 0.000 0.992 147 T HN 0.404 nan 8.240 nan 0.000 0.547 148 N N 1.447 120.113 118.700 -0.058 0.000 2.436 148 N HA 0.244 4.984 4.740 0.001 0.000 0.178 148 N C 0.851 176.347 175.510 -0.024 0.000 1.026 148 N CA 0.667 53.703 53.050 -0.023 0.000 0.880 148 N CB -0.124 38.365 38.487 0.004 0.000 1.061 148 N HN 0.305 nan 8.380 nan 0.000 0.434 149 A N 1.295 124.101 122.820 -0.024 0.000 2.046 149 A HA -0.219 4.102 4.320 0.001 0.000 0.265 149 A C -0.368 177.228 177.584 0.021 0.000 1.343 149 A CA 0.890 52.926 52.037 -0.001 0.000 0.749 149 A CB -1.884 17.097 19.000 -0.032 0.000 1.171 149 A HN 0.523 nan 8.150 nan 0.000 0.316 150 N N -0.912 117.805 118.700 0.030 0.000 6.361 150 N HA 0.207 4.947 4.740 0.001 0.000 0.121 150 N C -0.485 175.033 175.510 0.013 0.000 0.988 150 N CA 0.543 53.607 53.050 0.024 0.000 1.162 150 N CB 0.281 38.775 38.487 0.010 0.000 1.433 150 N HN 0.906 nan 8.380 nan 0.000 1.190 151 T N 1.119 115.674 114.554 0.002 0.000 2.918 151 T HA 0.527 4.878 4.350 0.001 0.000 0.302 151 T C -2.179 172.510 174.700 -0.019 0.000 1.045 151 T CA -0.959 61.138 62.100 -0.004 0.000 1.114 151 T CB 0.695 69.544 68.868 -0.031 0.000 0.965 151 T HN 0.266 nan 8.240 nan 0.000 0.540 152 P HA 0.195 nan 4.420 nan 0.000 0.269 152 P C 0.163 177.489 177.300 0.044 0.000 1.215 152 P CA -0.275 62.832 63.100 0.011 0.000 0.780 152 P CB 0.696 32.394 31.700 -0.003 0.000 0.898 153 D N 1.268 121.658 120.400 -0.017 0.000 2.137 153 D HA -0.026 4.614 4.640 0.001 0.000 0.202 153 D C 0.616 176.932 176.300 0.027 0.000 0.970 153 D CA 1.238 55.206 54.000 -0.054 0.000 0.837 153 D CB 0.170 40.916 40.800 -0.091 0.000 0.981 153 D HN 0.385 nan 8.370 nan 0.000 0.475 154 R N 0.374 120.799 120.500 -0.124 0.000 2.486 154 R HA 0.387 4.727 4.340 0.001 0.000 0.286 154 R C -0.204 175.800 176.300 -0.493 0.000 0.999 154 R CA -0.827 54.989 56.100 -0.475 0.000 0.993 154 R CB 1.277 31.058 30.300 -0.865 0.000 1.084 154 R HN -0.050 nan 8.270 nan 0.000 0.487 155 L N 1.750 122.552 121.223 -0.702 0.000 2.483 155 L HA 0.010 4.351 4.340 0.001 0.000 0.276 155 L C -0.479 176.157 176.870 -0.389 0.000 1.213 155 L CA 0.954 55.250 54.840 -0.906 0.000 0.843 155 L CB 0.459 42.047 42.059 -0.786 0.000 1.107 155 L HN 0.469 nan 8.230 nan 0.000 0.487 156 Q N 3.812 123.368 119.800 -0.407 0.000 2.399 156 Q HA 0.445 4.786 4.340 0.001 0.000 0.276 156 Q C -1.359 174.521 176.000 -0.200 0.000 1.098 156 Q CA -0.645 55.030 55.803 -0.212 0.000 0.827 156 Q CB 2.120 30.751 28.738 -0.179 0.000 1.386 156 Q HN 0.719 nan 8.270 nan 0.000 0.443 157 Q N -0.649 119.080 119.800 -0.118 0.000 2.359 157 Q HA 0.857 5.198 4.340 0.001 0.000 0.274 157 Q C -1.720 174.222 176.000 -0.097 0.000 1.074 157 Q CA -1.049 54.663 55.803 -0.152 0.000 0.810 157 Q CB 2.259 30.968 28.738 -0.049 0.000 1.342 157 Q HN 0.541 nan 8.270 nan 0.000 0.427 158 A N 1.700 124.448 122.820 -0.121 0.000 2.371 158 A HA 0.692 5.012 4.320 0.001 0.000 0.311 158 A C -0.878 176.663 177.584 -0.071 0.000 1.068 158 A CA -0.709 51.286 52.037 -0.070 0.000 0.744 158 A CB 2.159 21.128 19.000 -0.053 0.000 1.239 158 A HN 0.639 nan 8.150 nan 0.000 0.435 159 S N 1.235 116.920 115.700 -0.024 0.000 2.457 159 S HA 0.700 5.171 4.470 0.001 0.000 0.289 159 S C -0.444 174.151 174.600 -0.008 0.000 1.163 159 S CA -0.413 57.787 58.200 -0.001 0.000 1.078 159 S CB 0.117 63.340 63.200 0.039 0.000 0.987 159 S HN 0.890 nan 8.310 nan 0.000 0.482 160 L N 1.753 122.965 121.223 -0.019 0.000 2.506 160 L HA 0.821 5.162 4.340 0.001 0.000 0.257 160 L C -3.158 173.697 176.870 -0.024 0.000 0.964 160 L CA -2.287 52.541 54.840 -0.019 0.000 0.836 160 L CB 2.565 44.608 42.059 -0.027 0.000 1.384 160 L HN 0.308 nan 8.230 nan 0.000 0.410 161 P HA 0.318 nan 4.420 nan 0.000 0.290 161 P C -0.983 176.304 177.300 -0.021 0.000 1.275 161 P CA -0.508 62.588 63.100 -0.007 0.000 0.841 161 P CB 2.139 33.845 31.700 0.011 0.000 1.042 162 L N 2.282 123.493 121.223 -0.020 0.000 2.473 162 L HA 0.194 4.535 4.340 0.001 0.000 0.268 162 L C 0.598 177.475 176.870 0.011 0.000 1.215 162 L CA 0.284 55.112 54.840 -0.020 0.000 0.823 162 L CB -0.719 41.338 42.059 -0.003 0.000 1.099 162 L HN 0.333 nan 8.230 nan 0.000 0.483 163 L N 0.303 121.538 121.223 0.019 0.000 2.354 163 L HA 0.488 4.828 4.340 0.001 0.000 0.264 163 L C -0.078 176.825 176.870 0.055 0.000 1.008 163 L CA -0.249 54.615 54.840 0.041 0.000 0.819 163 L CB 2.038 44.120 42.059 0.038 0.000 1.339 163 L HN 0.690 nan 8.230 nan 0.000 0.420 164 S N 1.180 116.920 115.700 0.066 0.000 2.564 164 S HA 0.152 4.623 4.470 0.001 0.000 0.278 164 S C 0.927 175.577 174.600 0.083 0.000 1.333 164 S CA -0.145 58.096 58.200 0.068 0.000 1.048 164 S CB 0.239 63.477 63.200 0.063 0.000 0.900 164 S HN 0.706 nan 8.310 nan 0.000 0.505 165 N N 2.330 121.077 118.700 0.079 0.000 2.091 165 N HA -0.155 4.586 4.740 0.001 0.000 0.193 165 N C 1.405 176.978 175.510 0.105 0.000 1.021 165 N CA 1.935 55.039 53.050 0.091 0.000 0.862 165 N CB -0.420 38.114 38.487 0.078 0.000 1.018 165 N HN 0.743 nan 8.380 nan 0.000 0.429 166 T N 0.589 115.195 114.554 0.086 0.000 2.720 166 T HA -0.158 4.193 4.350 0.001 0.000 0.268 166 T C 1.527 176.284 174.700 0.095 0.000 1.037 166 T CA 1.061 63.209 62.100 0.080 0.000 1.144 166 T CB -0.304 68.599 68.868 0.059 0.000 0.864 166 T HN 0.422 nan 8.240 nan 0.000 0.444 167 N N -0.345 118.422 118.700 0.111 0.000 2.422 167 N HA -0.049 4.692 4.740 0.001 0.000 0.181 167 N C 2.072 177.730 175.510 0.246 0.000 1.080 167 N CA 0.392 53.530 53.050 0.147 0.000 0.893 167 N CB -0.127 38.437 38.487 0.127 0.000 0.973 167 N HN 0.362 nan 8.380 nan 0.000 0.456 168 c N 1.242 119.979 118.600 0.228 0.000 2.492 168 c HA 0.172 4.743 4.570 0.001 0.000 0.279 168 c C 2.317 176.618 174.090 0.351 0.000 1.335 168 c CA 0.443 56.962 56.329 0.317 0.000 1.734 168 c CB -0.706 41.953 42.510 0.249 0.000 2.027 168 c HN 0.378 nan 8.230 nan 0.000 0.496 169 K N 0.721 121.264 120.400 0.239 0.000 2.218 169 K HA -0.224 4.097 4.320 0.001 0.000 0.205 169 K C 1.978 178.658 176.600 0.134 0.000 1.046 169 K CA 1.532 57.938 56.287 0.199 0.000 0.933 169 K CB -0.158 32.426 32.500 0.140 0.000 0.728 169 K HN 0.482 nan 8.250 nan 0.000 0.454 170 K N 0.017 120.472 120.400 0.092 0.000 2.044 170 K HA -0.191 4.130 4.320 0.001 0.000 0.210 170 K C 1.816 178.304 176.600 -0.187 0.000 1.049 170 K CA 1.840 58.083 56.287 -0.074 0.000 0.927 170 K CB -0.119 32.280 32.500 -0.169 0.000 0.713 170 K HN 0.204 nan 8.250 nan 0.000 0.443 171 Y N -2.792 117.410 120.300 -0.162 0.000 2.347 171 Y HA -0.044 4.507 4.550 0.002 0.000 0.294 171 Y C 1.396 176.897 175.900 -0.665 0.000 1.117 171 Y CA 0.603 58.439 58.100 -0.440 0.000 1.184 171 Y CB -0.027 38.062 38.460 -0.618 0.000 1.047 171 Y HN 0.138 nan 8.280 nan 0.000 0.546 172 W N -1.049 120.386 121.300 0.225 0.000 2.865 172 W HA 0.431 5.092 4.660 0.001 0.000 0.300 172 W C 1.676 178.286 176.519 0.151 0.000 1.096 172 W CA 0.431 57.895 57.345 0.199 0.000 1.524 172 W CB 0.013 29.611 29.460 0.230 0.000 0.991 172 W HN 0.153 nan 8.180 nan 0.000 0.571 173 G N 1.818 110.782 108.800 0.272 0.000 2.627 173 G HA2 -0.533 3.428 3.960 0.001 0.000 0.312 173 G HA3 -0.533 3.428 3.960 0.001 0.000 0.312 173 G C 1.179 176.197 174.900 0.197 0.000 1.299 173 G CA 2.352 47.559 45.100 0.179 0.000 0.989 173 G HN 0.369 nan 8.290 nan 0.000 0.547 174 T N -1.222 113.415 114.554 0.139 0.000 2.896 174 T HA -0.125 4.226 4.350 0.001 0.000 0.270 174 T C 1.994 176.773 174.700 0.132 0.000 1.104 174 T CA 2.294 64.462 62.100 0.112 0.000 1.115 174 T CB -0.269 68.640 68.868 0.068 0.000 0.843 174 T HN 0.731 nan 8.240 nan 0.000 0.523 175 K N 0.675 121.195 120.400 0.200 0.000 2.026 175 K HA 0.093 4.414 4.320 0.001 0.000 0.208 175 K C 0.760 177.480 176.600 0.201 0.000 1.048 175 K CA 0.558 56.951 56.287 0.177 0.000 0.929 175 K CB -0.390 32.238 32.500 0.215 0.000 0.713 175 K HN 0.349 nan 8.250 nan 0.000 0.439 176 I N 3.196 123.930 120.570 0.272 0.000 2.978 176 I HA -0.146 4.025 4.170 0.001 0.000 0.293 176 I C 0.509 176.711 176.117 0.141 0.000 1.218 176 I CA 0.652 62.083 61.300 0.217 0.000 1.393 176 I CB -0.740 37.393 38.000 0.222 0.000 1.394 176 I HN 0.135 nan 8.210 nan 0.000 0.541 177 K N 5.457 125.930 120.400 0.121 0.000 2.526 177 K HA 0.298 4.619 4.320 0.001 0.000 0.256 177 K C 0.700 177.343 176.600 0.071 0.000 1.035 177 K CA -0.709 55.626 56.287 0.079 0.000 1.011 177 K CB 0.576 33.110 32.500 0.057 0.000 1.343 177 K HN 0.265 nan 8.250 nan 0.000 0.510 178 D N 0.289 120.721 120.400 0.053 0.000 2.183 178 D HA 0.027 4.668 4.640 0.001 0.000 0.205 178 D C 0.687 177.015 176.300 0.047 0.000 0.962 178 D CA 0.887 54.915 54.000 0.047 0.000 0.849 178 D CB 0.097 40.919 40.800 0.037 0.000 0.978 178 D HN 0.527 nan 8.370 nan 0.000 0.488 179 A N 0.143 122.990 122.820 0.044 0.000 2.579 179 A HA 0.342 4.663 4.320 0.001 0.000 0.273 179 A C 0.247 177.870 177.584 0.066 0.000 1.363 179 A CA 0.026 52.090 52.037 0.045 0.000 0.953 179 A CB -0.598 18.418 19.000 0.026 0.000 1.034 179 A HN 0.092 nan 8.150 nan 0.000 0.536 180 M N -0.422 119.222 119.600 0.072 0.000 2.501 180 M HA 0.595 5.076 4.480 0.001 0.000 0.293 180 M C -1.073 175.264 176.300 0.062 0.000 1.192 180 M CA -0.251 55.096 55.300 0.077 0.000 0.886 180 M CB 2.661 35.320 32.600 0.098 0.000 1.710 180 M HN 0.227 nan 8.290 nan 0.000 0.457 181 I N 1.010 121.614 120.570 0.057 0.000 2.686 181 I HA 0.634 4.804 4.170 0.001 0.000 0.295 181 I C -1.467 174.694 176.117 0.073 0.000 1.114 181 I CA -0.411 60.921 61.300 0.054 0.000 1.038 181 I CB 1.640 39.658 38.000 0.030 0.000 1.238 181 I HN 0.813 nan 8.210 nan 0.000 0.420 182 c N 5.412 124.045 118.600 0.055 0.000 2.562 182 c HA 1.011 5.582 4.570 0.001 0.000 0.332 182 c C -0.022 174.105 174.090 0.061 0.000 1.201 182 c CA -0.426 55.942 56.329 0.065 0.000 1.803 182 c CB 0.953 43.475 42.510 0.021 0.000 2.328 182 c HN 0.844 nan 8.230 nan 0.000 0.500 183 A N 1.156 124.041 122.820 0.108 0.000 2.547 183 A HA 0.959 5.280 4.320 0.001 0.000 0.297 183 A C -0.210 177.408 177.584 0.058 0.000 1.056 183 A CA 0.457 52.514 52.037 0.034 0.000 0.688 183 A CB 1.088 20.025 19.000 -0.105 0.000 1.282 183 A HN 2.562 nan 8.150 nan 0.000 0.400 184 G N -0.074 108.723 108.800 -0.005 0.000 2.337 184 G HA2 0.562 4.523 3.960 0.001 0.000 0.197 184 G HA3 0.562 4.523 3.960 0.001 0.000 0.197 184 G C 0.613 175.471 174.900 -0.071 0.000 1.238 184 G CA 1.278 46.365 45.100 -0.022 0.000 1.119 184 G HN 2.638 nan 8.290 nan 0.000 0.514 185 A N -2.135 120.634 122.820 -0.085 0.000 2.945 185 A HA 0.178 4.499 4.320 0.001 0.000 0.251 185 A C 1.575 179.146 177.584 -0.022 0.000 1.355 185 A CA 2.546 54.522 52.037 -0.102 0.000 0.905 185 A CB -2.121 16.737 19.000 -0.236 0.000 1.104 185 A HN 2.647 nan 8.150 nan 0.000 0.733 186 S N -2.235 113.458 115.700 -0.011 0.000 2.730 186 S HA 0.515 4.986 4.470 0.001 0.000 0.244 186 S C 1.705 176.311 174.600 0.011 0.000 1.022 186 S CA 1.158 59.362 58.200 0.007 0.000 1.014 186 S CB 0.442 63.645 63.200 0.006 0.000 0.963 186 S HN 2.473 nan 8.310 nan 0.000 0.540 187 G N 0.021 108.827 108.800 0.009 0.000 2.184 187 G HA2 -0.141 3.820 3.960 0.001 0.000 0.206 187 G HA3 -0.141 3.820 3.960 0.001 0.000 0.206 187 G C -0.210 174.696 174.900 0.010 0.000 0.995 187 G CA -0.074 45.033 45.100 0.012 0.000 0.651 187 G HN 0.803 nan 8.290 nan 0.000 0.511 188 V N 0.122 120.040 119.914 0.006 0.000 2.925 188 V HA 0.887 5.007 4.120 0.001 0.000 0.311 188 V C -0.303 175.795 176.094 0.007 0.000 1.104 188 V CA 0.090 62.393 62.300 0.005 0.000 0.954 188 V CB 2.100 33.924 31.823 0.001 0.000 1.022 188 V HN 0.870 nan 8.190 nan 0.000 0.427 189 S N 2.408 118.113 115.700 0.010 0.000 2.541 189 S HA 0.639 5.109 4.470 0.001 0.000 0.271 189 S C -0.678 173.929 174.600 0.012 0.000 1.133 189 S CA -0.429 57.777 58.200 0.009 0.000 0.876 189 S CB 2.083 65.285 63.200 0.004 0.000 1.105 189 S HN 0.706 nan 8.310 nan 0.000 0.470 190 S N 2.068 117.772 115.700 0.006 0.000 2.565 190 S HA 0.628 5.099 4.470 0.001 0.000 0.274 190 S C -0.295 174.306 174.600 0.002 0.000 1.309 190 S CA -0.443 57.760 58.200 0.005 0.000 1.043 190 S CB 0.789 63.981 63.200 -0.013 0.000 0.939 190 S HN 0.794 nan 8.310 nan 0.000 0.504 191 c N 2.634 121.255 118.600 0.035 0.000 3.318 191 c HA 0.566 5.137 4.570 0.001 0.000 0.329 191 c C -0.731 173.418 174.090 0.098 0.000 1.449 191 c CA -1.056 55.312 56.329 0.065 0.000 1.397 191 c CB 0.868 43.431 42.510 0.087 0.000 1.810 191 c HN 0.889 nan 8.230 nan 0.000 0.449 192 M N 2.549 122.225 119.600 0.127 0.000 2.366 192 M HA 0.272 4.753 4.480 0.001 0.000 0.414 192 M C 1.225 177.626 176.300 0.168 0.000 1.578 192 M CA 1.993 57.386 55.300 0.154 0.000 0.892 192 M CB -0.752 31.947 32.600 0.166 0.000 2.082 192 M HN 1.107 nan 8.290 nan 0.000 0.498 193 G N 1.931 110.852 108.800 0.202 0.000 2.163 193 G HA2 -0.187 3.774 3.960 0.001 0.000 0.213 193 G HA3 -0.187 3.774 3.960 0.001 0.000 0.213 193 G C 0.523 175.599 174.900 0.295 0.000 0.991 193 G CA 0.036 45.298 45.100 0.270 0.000 0.653 193 G HN 0.644 nan 8.290 nan 0.000 0.518 194 D N 0.460 120.978 120.400 0.197 0.000 2.388 194 D HA 0.189 4.830 4.640 0.001 0.000 0.208 194 D C 1.384 177.773 176.300 0.149 0.000 1.035 194 D CA 0.563 54.658 54.000 0.157 0.000 0.875 194 D CB 0.183 41.036 40.800 0.087 0.000 0.984 194 D HN 0.289 nan 8.370 nan 0.000 0.508 195 S N -0.345 115.454 115.700 0.165 0.000 2.593 195 S HA 0.259 4.730 4.470 0.001 0.000 0.300 195 S C 1.498 176.159 174.600 0.102 0.000 1.267 195 S CA 1.038 59.343 58.200 0.175 0.000 1.065 195 S CB 0.649 64.043 63.200 0.322 0.000 0.807 195 S HN 0.495 nan 8.310 nan 0.000 0.499 196 G N 2.460 111.303 108.800 0.071 0.000 2.241 196 G HA2 -0.197 3.764 3.960 0.001 0.000 0.244 196 G HA3 -0.197 3.764 3.960 0.001 0.000 0.244 196 G C 0.471 175.422 174.900 0.085 0.000 0.998 196 G CA 0.050 45.178 45.100 0.046 0.000 0.621 196 G HN 1.123 nan 8.290 nan 0.000 0.519 197 G N 0.701 109.562 108.800 0.102 0.000 2.611 197 G HA2 0.608 4.569 3.960 0.001 0.000 0.273 197 G HA3 0.608 4.569 3.960 0.001 0.000 0.273 197 G C -2.101 172.848 174.900 0.083 0.000 1.305 197 G CA -0.169 44.989 45.100 0.097 0.000 1.010 197 G HN 0.394 nan 8.290 nan 0.000 0.509 198 P HA 0.395 nan 4.420 nan 0.000 0.287 198 P C -1.116 176.116 177.300 -0.114 0.000 1.270 198 P CA -0.729 62.367 63.100 -0.006 0.000 0.844 198 P CB 1.943 33.684 31.700 0.068 0.000 1.068 199 L N 3.405 124.517 121.223 -0.184 0.000 2.388 199 L HA 0.443 4.784 4.340 0.001 0.000 0.267 199 L C -0.899 175.819 176.870 -0.254 0.000 0.995 199 L CA -0.811 53.825 54.840 -0.339 0.000 0.864 199 L CB 1.027 42.681 42.059 -0.675 0.000 1.216 199 L HN 0.201 nan 8.230 nan 0.000 0.430 200 V N 2.387 122.189 119.914 -0.186 0.000 2.409 200 V HA 0.671 4.792 4.120 0.001 0.000 0.291 200 V C -0.436 175.789 176.094 0.218 0.000 1.020 200 V CA -0.462 61.823 62.300 -0.024 0.000 0.848 200 V CB 0.996 32.827 31.823 0.014 0.000 0.990 200 V HN 0.804 nan 8.190 nan 0.000 0.430 201 c N 4.993 123.657 118.600 0.107 0.000 2.351 201 c HA 0.632 5.203 4.570 0.001 0.000 0.326 201 c C 0.164 174.334 174.090 0.133 0.000 1.272 201 c CA -0.774 55.616 56.329 0.102 0.000 1.650 201 c CB 0.895 43.338 42.510 -0.110 0.000 2.257 201 c HN 1.065 nan 8.230 nan 0.000 0.505 202 K N 2.794 123.142 120.400 -0.086 0.000 2.297 202 K HA 0.285 4.606 4.320 0.001 0.000 0.286 202 K C -0.275 176.263 176.600 -0.104 0.000 1.053 202 K CA 0.082 56.122 56.287 -0.411 0.000 0.940 202 K CB 0.341 32.205 32.500 -1.060 0.000 1.019 202 K HN 0.744 nan 8.250 nan 0.000 0.475 203 K N 4.666 125.032 120.400 -0.057 0.000 2.572 203 K HA 0.145 4.466 4.320 0.001 0.000 0.244 203 K C -0.925 175.635 176.600 -0.067 0.000 0.965 203 K CA -0.439 55.843 56.287 -0.007 0.000 0.943 203 K CB 0.496 33.054 32.500 0.098 0.000 1.154 203 K HN 0.769 nan 8.250 nan 0.000 0.447 204 N N 2.856 121.502 118.700 -0.090 0.000 2.754 204 N HA -0.209 4.532 4.740 0.001 0.000 0.248 204 N C 0.508 175.969 175.510 -0.081 0.000 1.093 204 N CA 1.636 54.639 53.050 -0.078 0.000 0.699 204 N CB -1.114 37.338 38.487 -0.058 0.000 1.016 204 N HN 1.107 nan 8.380 nan 0.000 0.552 205 G N -2.210 106.516 108.800 -0.124 0.000 2.308 205 G HA2 -0.104 3.856 3.960 0.001 0.000 0.221 205 G HA3 -0.104 3.856 3.960 0.001 0.000 0.221 205 G C 0.206 175.020 174.900 -0.143 0.000 1.032 205 G CA 0.490 45.518 45.100 -0.120 0.000 0.623 205 G HN 1.179 nan 8.290 nan 0.000 0.506 206 A N -0.077 122.679 122.820 -0.107 0.000 2.354 206 A HA 0.589 4.910 4.320 0.001 0.000 0.269 206 A C -0.314 177.210 177.584 -0.101 0.000 1.109 206 A CA -0.129 51.876 52.037 -0.053 0.000 0.800 206 A CB 0.281 19.275 19.000 -0.010 0.000 1.045 206 A HN 0.603 nan 8.150 nan 0.000 0.489 207 W N 1.381 122.691 121.300 0.017 0.000 2.331 207 W HA 0.446 5.106 4.660 0.000 0.000 0.306 207 W C -0.163 176.234 176.519 -0.203 0.000 1.162 207 W CA 0.085 57.425 57.345 -0.009 0.000 1.232 207 W CB 1.738 31.300 29.460 0.170 0.000 1.235 207 W HN 0.590 nan 8.180 nan 0.000 0.479 208 T N 4.874 119.483 114.554 0.092 0.000 2.792 208 T HA 0.190 4.541 4.350 0.001 0.000 0.280 208 T C -0.511 174.088 174.700 -0.169 0.000 0.990 208 T CA -0.818 61.255 62.100 -0.045 0.000 0.960 208 T CB 1.017 69.940 68.868 0.091 0.000 0.939 208 T HN 0.114 nan 8.240 nan 0.000 0.439 209 L N 5.350 126.451 121.223 -0.203 0.000 2.774 209 L HA 0.046 4.387 4.340 0.001 0.000 0.284 209 L C 1.015 177.752 176.870 -0.222 0.000 1.149 209 L CA 0.685 55.406 54.840 -0.200 0.000 1.069 209 L CB -0.383 41.588 42.059 -0.148 0.000 1.407 209 L HN 0.623 nan 8.230 nan 0.000 0.460 210 V N 3.304 123.029 119.914 -0.314 0.000 2.949 210 V HA 0.395 4.516 4.120 0.001 0.000 0.245 210 V C 1.126 177.081 176.094 -0.232 0.000 1.086 210 V CA 0.880 62.943 62.300 -0.394 0.000 1.097 210 V CB 0.042 31.436 31.823 -0.715 0.000 0.762 210 V HN 0.801 nan 8.190 nan 0.000 0.470 211 G N -0.776 107.905 108.800 -0.198 0.000 2.694 211 G HA2 0.696 4.656 3.960 0.001 0.000 0.290 211 G HA3 0.696 4.656 3.960 0.001 0.000 0.290 211 G C -1.953 172.960 174.900 0.022 0.000 1.386 211 G CA -0.543 44.509 45.100 -0.080 0.000 0.872 211 G HN -0.016 nan 8.290 nan 0.000 0.475 212 I N 0.310 120.978 120.570 0.164 0.000 2.498 212 I HA 0.303 4.474 4.170 0.001 0.000 0.290 212 I C 0.180 176.464 176.117 0.279 0.000 1.032 212 I CA -0.720 60.682 61.300 0.170 0.000 1.073 212 I CB 2.341 40.409 38.000 0.113 0.000 1.251 212 I HN 0.232 nan 8.210 nan 0.000 0.426 213 V N 5.583 125.653 119.914 0.259 0.000 2.557 213 V HA 0.009 4.130 4.120 0.001 0.000 0.301 213 V C 0.785 176.908 176.094 0.048 0.000 1.026 213 V CA 0.762 63.115 62.300 0.087 0.000 1.137 213 V CB 0.742 32.615 31.823 0.083 0.000 0.917 213 V HN 0.964 nan 8.190 nan 0.000 0.484 214 S N 5.129 120.758 115.700 -0.119 0.000 2.885 214 S HA 0.392 4.863 4.470 0.001 0.000 0.172 214 S C 0.002 174.661 174.600 0.099 0.000 0.703 214 S CA -0.007 58.273 58.200 0.133 0.000 0.820 214 S CB 0.438 63.720 63.200 0.137 0.000 0.766 214 S HN 0.871 nan 8.310 nan 0.000 0.605 215 W N -0.106 121.036 121.300 -0.263 0.000 3.039 215 W HA 0.663 5.324 4.660 0.001 0.000 0.354 215 W C -0.206 176.080 176.519 -0.390 0.000 1.206 215 W CA -0.347 56.809 57.345 -0.315 0.000 1.134 215 W CB 0.334 29.599 29.460 -0.325 0.000 1.493 215 W HN 0.691 nan 8.180 nan 0.000 0.591 216 G N 0.303 108.972 108.800 -0.219 0.000 2.356 216 G HA2 0.294 4.255 3.960 0.001 0.000 0.281 216 G HA3 0.294 4.255 3.960 0.001 0.000 0.281 216 G C -1.054 173.874 174.900 0.048 0.000 1.246 216 G CA -0.209 44.629 45.100 -0.437 0.000 0.889 216 G HN 0.905 nan 8.290 nan 0.000 0.486 217 S N -0.080 115.741 115.700 0.202 0.000 2.593 217 S HA 0.223 4.694 4.470 0.001 0.000 0.300 217 S C 2.002 176.651 174.600 0.081 0.000 1.267 217 S CA 1.143 59.494 58.200 0.253 0.000 1.065 217 S CB 0.905 64.190 63.200 0.142 0.000 0.807 217 S HN 1.992 nan 8.310 nan 0.000 0.499 218 S N 3.568 119.314 115.700 0.077 0.000 2.400 218 S HA -0.106 4.365 4.470 0.001 0.000 0.232 218 S C 1.428 175.899 174.600 -0.216 0.000 1.025 218 S CA 1.871 60.067 58.200 -0.006 0.000 0.993 218 S CB -0.510 62.694 63.200 0.006 0.000 0.808 218 S HN 0.832 nan 8.310 nan 0.000 0.478 219 T N 0.353 114.702 114.554 -0.341 0.000 3.182 219 T HA 0.272 4.623 4.350 0.001 0.000 0.277 219 T C 0.089 174.515 174.700 -0.458 0.000 1.013 219 T CA 0.296 61.902 62.100 -0.822 0.000 0.900 219 T CB -0.907 67.558 68.868 -0.672 0.000 1.098 219 T HN 0.568 nan 8.240 nan 0.000 0.543 220 c N 2.318 120.815 118.600 -0.172 0.000 4.350 220 c HA -0.140 4.431 4.570 0.001 0.000 0.302 220 c C 1.012 175.090 174.090 -0.020 0.000 1.390 220 c CA -0.002 56.302 56.329 -0.042 0.000 2.016 220 c CB -3.204 39.322 42.510 0.027 0.000 1.271 220 c HN 0.667 nan 8.230 nan 0.000 0.760 221 S N 0.878 116.562 115.700 -0.027 0.000 2.509 221 S HA 0.310 4.781 4.470 0.001 0.000 0.287 221 S C 1.528 176.130 174.600 0.003 0.000 1.248 221 S CA 0.606 58.801 58.200 -0.008 0.000 1.089 221 S CB 0.729 63.926 63.200 -0.005 0.000 0.900 221 S HN 0.975 nan 8.310 nan 0.000 0.496 222 T N 1.711 116.269 114.554 0.007 0.000 3.113 222 T HA -0.028 4.322 4.350 0.001 0.000 0.263 222 T C 1.212 175.915 174.700 0.006 0.000 1.143 222 T CA 0.903 63.008 62.100 0.007 0.000 1.090 222 T CB -0.319 68.557 68.868 0.014 0.000 0.922 222 T HN 0.598 nan 8.240 nan 0.000 0.521 223 S N -0.308 115.400 115.700 0.013 0.000 2.539 223 S HA 0.261 4.732 4.470 0.001 0.000 0.221 223 S C 0.386 175.005 174.600 0.032 0.000 0.987 223 S CA -0.660 57.562 58.200 0.037 0.000 0.929 223 S CB 0.270 63.501 63.200 0.051 0.000 0.832 223 S HN 0.447 nan 8.310 nan 0.000 0.492 224 T N 4.590 119.123 114.554 -0.035 0.000 2.856 224 T HA 0.580 4.930 4.350 0.001 0.000 0.283 224 T C -3.122 171.471 174.700 -0.179 0.000 1.008 224 T CA -1.758 60.264 62.100 -0.130 0.000 0.997 224 T CB 1.927 70.794 68.868 -0.001 0.000 0.992 224 T HN -0.007 nan 8.240 nan 0.000 0.454 225 P HA 0.367 nan 4.420 nan 0.000 0.278 225 P C -0.040 177.264 177.300 0.006 0.000 1.238 225 P CA -0.302 62.704 63.100 -0.156 0.000 0.794 225 P CB 0.502 32.039 31.700 -0.271 0.000 0.955 226 G N 1.378 110.107 108.800 -0.119 0.000 2.377 226 G HA2 0.503 4.464 3.960 0.001 0.000 0.299 226 G HA3 0.503 4.464 3.960 0.001 0.000 0.299 226 G C -0.764 173.794 174.900 -0.570 0.000 1.150 226 G CA -0.467 44.418 45.100 -0.358 0.000 0.847 226 G HN 0.347 nan 8.290 nan 0.000 0.501 227 V N 1.590 120.880 119.914 -1.039 0.000 2.547 227 V HA 0.543 4.664 4.120 0.001 0.000 0.299 227 V C -0.976 174.554 176.094 -0.940 0.000 1.040 227 V CA -0.768 60.945 62.300 -0.979 0.000 0.913 227 V CB 1.038 31.883 31.823 -1.631 0.000 0.992 227 V HN 0.650 nan 8.190 nan 0.000 0.449 228 Y N 1.116 121.250 120.300 -0.278 0.000 2.477 228 Y HA 0.698 5.249 4.550 0.002 0.000 0.347 228 Y C 0.477 176.348 175.900 -0.048 0.000 0.981 228 Y CA -0.833 57.191 58.100 -0.127 0.000 1.033 228 Y CB 1.843 40.235 38.460 -0.113 0.000 1.245 228 Y HN 0.796 nan 8.280 nan 0.000 0.455 229 A N 2.977 125.889 122.820 0.152 0.000 2.546 229 A HA 0.196 4.517 4.320 0.001 0.000 0.243 229 A C 0.310 177.950 177.584 0.093 0.000 1.063 229 A CA -0.305 51.804 52.037 0.120 0.000 0.757 229 A CB 0.019 19.086 19.000 0.112 0.000 0.991 229 A HN 0.835 nan 8.150 nan 0.000 0.503 230 R N 3.392 123.935 120.500 0.072 0.000 2.272 230 R HA 0.290 4.631 4.340 0.001 0.000 0.334 230 R C 0.688 177.013 176.300 0.043 0.000 1.117 230 R CA -0.352 55.777 56.100 0.049 0.000 0.966 230 R CB 0.192 30.523 30.300 0.053 0.000 1.049 230 R HN 0.586 nan 8.270 nan 0.000 0.477 231 V N 3.092 123.019 119.914 0.022 0.000 2.255 231 V HA -0.311 3.810 4.120 0.001 0.000 0.247 231 V C 2.400 178.526 176.094 0.052 0.000 1.051 231 V CA 2.536 64.854 62.300 0.030 0.000 1.018 231 V CB -0.590 31.229 31.823 -0.006 0.000 0.641 231 V HN 0.986 nan 8.190 nan 0.000 0.445 232 T N -0.718 113.874 114.554 0.063 0.000 2.802 232 T HA -0.226 4.125 4.350 0.001 0.000 0.269 232 T C 1.583 176.327 174.700 0.073 0.000 1.062 232 T CA 1.695 63.848 62.100 0.088 0.000 1.133 232 T CB -0.485 68.459 68.868 0.126 0.000 0.852 232 T HN 0.527 nan 8.240 nan 0.000 0.485 233 A N -0.414 122.445 122.820 0.065 0.000 2.275 233 A HA 0.588 4.909 4.320 0.001 0.000 0.212 233 A C 1.780 179.398 177.584 0.057 0.000 1.201 233 A CA 0.109 52.179 52.037 0.056 0.000 0.843 233 A CB -0.082 18.946 19.000 0.047 0.000 0.873 233 A HN 0.445 nan 8.150 nan 0.000 0.492 234 L N -2.219 119.048 121.223 0.074 0.000 3.039 234 L HA 0.231 4.571 4.340 0.001 0.000 0.269 234 L C 1.766 178.747 176.870 0.185 0.000 1.169 234 L CA 0.559 55.462 54.840 0.104 0.000 0.986 234 L CB 0.567 42.666 42.059 0.065 0.000 1.377 234 L HN 0.125 nan 8.230 nan 0.000 0.575 235 V N 0.217 120.206 119.914 0.125 0.000 2.490 235 V HA -0.222 3.898 4.120 0.001 0.000 0.250 235 V C 2.113 178.251 176.094 0.072 0.000 1.061 235 V CA 1.847 64.204 62.300 0.094 0.000 1.064 235 V CB -0.097 31.761 31.823 0.059 0.000 0.670 235 V HN 0.522 nan 8.190 nan 0.000 0.461 236 N N -0.688 118.066 118.700 0.090 0.000 2.106 236 N HA -0.200 4.541 4.740 0.001 0.000 0.188 236 N C 1.377 176.936 175.510 0.082 0.000 1.029 236 N CA 1.848 54.934 53.050 0.059 0.000 0.848 236 N CB -0.673 37.845 38.487 0.051 0.000 1.007 236 N HN 0.784 nan 8.380 nan 0.000 0.423 237 W N 2.106 123.381 121.300 -0.041 0.000 2.331 237 W HA -0.170 4.491 4.660 0.002 0.000 0.291 237 W C 1.718 178.175 176.519 -0.105 0.000 1.214 237 W CA 1.093 58.408 57.345 -0.051 0.000 1.228 237 W CB -0.255 29.194 29.460 -0.019 0.000 1.135 237 W HN -0.209 nan 8.180 nan 0.000 0.537 238 V N 0.952 120.852 119.914 -0.024 0.000 2.261 238 V HA -0.366 3.755 4.120 0.001 0.000 0.246 238 V C 2.612 178.446 176.094 -0.433 0.000 1.047 238 V CA 2.234 64.358 62.300 -0.295 0.000 1.015 238 V CB -1.240 30.533 31.823 -0.083 0.000 0.642 238 V HN 0.143 nan 8.190 nan 0.000 0.446 239 Q N -0.048 119.595 119.800 -0.262 0.000 2.045 239 Q HA -0.297 4.043 4.340 0.001 0.000 0.206 239 Q C 2.244 178.064 176.000 -0.300 0.000 0.991 239 Q CA 2.302 57.958 55.803 -0.246 0.000 0.851 239 Q CB -0.706 27.952 28.738 -0.132 0.000 0.911 239 Q HN 0.793 nan 8.270 nan 0.000 0.418 240 Q N -0.449 119.182 119.800 -0.282 0.000 2.061 240 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 240 Q C 1.612 177.380 176.000 -0.386 0.000 0.984 240 Q CA 1.970 57.610 55.803 -0.271 0.000 0.846 240 Q CB 0.067 28.686 28.738 -0.198 0.000 0.902 240 Q HN 0.398 nan 8.270 nan 0.000 0.421 241 T N 0.841 115.014 114.554 -0.635 0.000 2.942 241 T HA -0.062 4.289 4.350 0.001 0.000 0.265 241 T C 1.577 175.773 174.700 -0.840 0.000 1.062 241 T CA 0.530 62.163 62.100 -0.778 0.000 1.139 241 T CB -0.024 68.116 68.868 -1.214 0.000 0.883 241 T HN 0.130 nan 8.240 nan 0.000 0.468 242 L N 0.971 121.653 121.223 -0.902 0.000 2.156 242 L HA 0.235 4.576 4.340 0.001 0.000 0.208 242 L C 2.538 179.171 176.870 -0.394 0.000 1.095 242 L CA 1.073 55.349 54.840 -0.940 0.000 0.770 242 L CB -0.800 40.739 42.059 -0.867 0.000 0.914 242 L HN 0.222 nan 8.230 nan 0.000 0.439 243 A N -1.063 121.570 122.820 -0.313 0.000 1.874 243 A HA 0.127 4.447 4.320 0.001 0.000 0.214 243 A C 2.113 179.630 177.584 -0.111 0.000 1.189 243 A CA 1.047 52.981 52.037 -0.172 0.000 0.615 243 A CB -0.749 18.152 19.000 -0.164 0.000 0.830 243 A HN 0.325 nan 8.150 nan 0.000 0.443 244 A N -0.708 122.027 122.820 -0.142 0.000 2.302 244 A HA 0.309 4.629 4.320 0.001 0.000 0.219 244 A C 0.535 178.093 177.584 -0.043 0.000 1.243 244 A CA -0.131 51.857 52.037 -0.082 0.000 0.856 244 A CB -0.312 18.630 19.000 -0.098 0.000 0.893 244 A HN 0.489 nan 8.150 nan 0.000 0.491 245 N N 0.000 118.683 118.700 -0.028 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.108 53.050 0.097 0.000 0.885 245 N CB 0.000 38.499 38.487 0.021 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667