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 3p50_1_C DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.189 176.094 0.159 0.000 1.182 5 V CA 0.000 62.383 62.300 0.139 0.000 1.235 5 V CB 0.000 31.920 31.823 0.161 0.000 1.184 6 S N 3.783 119.548 115.700 0.108 0.000 2.588 6 S HA 0.889 5.360 4.470 0.001 0.000 0.269 6 S C -3.334 170.966 174.600 -0.501 0.000 1.157 6 S CA -1.246 56.931 58.200 -0.039 0.000 0.824 6 S CB 2.239 65.404 63.200 -0.057 0.000 1.126 6 S HN 0.883 nan 8.310 nan 0.000 0.464 7 P HA 0.234 nan 4.420 nan 0.000 0.266 7 P C -2.636 174.208 177.300 -0.759 0.000 1.193 7 P CA -0.713 61.571 63.100 -1.361 0.000 0.770 7 P CB -0.996 30.194 31.700 -0.851 0.000 0.836 8 P HA 0.192 nan 4.420 nan 0.000 0.271 8 P C -2.411 174.749 177.300 -0.233 0.000 1.220 8 P CA -1.428 61.494 63.100 -0.296 0.000 0.768 8 P CB -0.693 30.926 31.700 -0.135 0.000 0.848 9 P HA 0.321 nan 4.420 nan 0.000 0.277 9 P C -2.524 174.727 177.300 -0.082 0.000 1.240 9 P CA -1.922 61.108 63.100 -0.117 0.000 0.798 9 P CB -0.911 30.735 31.700 -0.090 0.000 0.979 10 P HA 0.193 nan 4.420 nan 0.000 0.275 10 P C 1.112 178.390 177.300 -0.036 0.000 1.227 10 P CA -0.354 62.716 63.100 -0.049 0.000 0.781 10 P CB 0.431 32.103 31.700 -0.046 0.000 0.906 11 I N 0.238 120.793 120.570 -0.026 0.000 2.133 11 I HA -0.109 4.061 4.170 0.001 0.000 0.238 11 I C 1.392 177.497 176.117 -0.020 0.000 1.074 11 I CA 1.295 62.583 61.300 -0.021 0.000 1.342 11 I CB -1.075 36.916 38.000 -0.016 0.000 1.053 11 I HN 0.241 nan 8.210 nan 0.000 0.404 12 A N 0.575 123.383 122.820 -0.019 0.000 3.585 12 A HA 0.160 4.481 4.320 0.001 0.000 0.191 12 A C 0.487 178.058 177.584 -0.022 0.000 1.981 12 A CA 1.028 53.054 52.037 -0.018 0.000 1.145 12 A CB -0.577 18.414 19.000 -0.014 0.000 1.217 12 A HN 0.525 nan 8.150 nan 0.000 0.404 13 D N -0.770 119.618 120.400 -0.021 0.000 3.078 13 D HA 0.146 4.786 4.640 0.001 0.000 0.363 13 D C -0.548 175.738 176.300 -0.023 0.000 1.391 13 D CA -0.285 53.700 54.000 -0.025 0.000 0.754 13 D CB 0.044 40.830 40.800 -0.023 0.000 1.238 13 D HN 0.432 nan 8.370 nan 0.000 0.500 14 E N 0.520 120.707 120.200 -0.021 0.000 2.283 14 E HA 0.460 4.810 4.350 0.001 0.000 0.271 14 E C -2.512 174.075 176.600 -0.021 0.000 1.031 14 E CA -1.788 54.602 56.400 -0.016 0.000 0.868 14 E CB 0.843 30.537 29.700 -0.009 0.000 1.094 14 E HN 0.067 nan 8.360 nan 0.000 0.401 15 P HA 0.181 nan 4.420 nan 0.000 0.279 15 P C -0.409 176.886 177.300 -0.007 0.000 1.252 15 P CA -0.779 62.308 63.100 -0.021 0.000 0.811 15 P CB 0.595 32.283 31.700 -0.020 0.000 1.035 16 L N 1.656 122.873 121.223 -0.010 0.000 2.361 16 L HA 0.237 4.577 4.340 0.001 0.000 0.278 16 L C -0.076 176.826 176.870 0.052 0.000 1.113 16 L CA 0.703 55.558 54.840 0.024 0.000 0.849 16 L CB -0.293 41.771 42.059 0.007 0.000 1.155 16 L HN 0.274 nan 8.230 nan 0.000 0.452 17 T N 5.368 119.971 114.554 0.083 0.000 2.723 17 T HA 0.362 4.712 4.350 0.001 0.000 0.297 17 T C -0.287 174.504 174.700 0.152 0.000 0.925 17 T CA -0.260 61.895 62.100 0.092 0.000 1.030 17 T CB 0.389 69.299 68.868 0.070 0.000 0.905 17 T HN 0.375 nan 8.240 nan 0.000 0.502 18 V N 6.423 126.410 119.914 0.122 0.000 2.333 18 V HA 0.275 4.396 4.120 0.001 0.000 0.274 18 V C 0.490 176.670 176.094 0.143 0.000 1.028 18 V CA -1.057 61.337 62.300 0.156 0.000 0.851 18 V CB 0.778 32.626 31.823 0.042 0.000 1.000 18 V HN 0.767 nan 8.190 nan 0.000 0.456 19 N N 3.585 122.396 118.700 0.185 0.000 2.458 19 N HA 0.312 5.052 4.740 0.001 0.000 0.270 19 N C 0.250 175.869 175.510 0.180 0.000 1.102 19 N CA -0.021 53.123 53.050 0.158 0.000 0.967 19 N CB 1.975 40.546 38.487 0.139 0.000 1.078 19 N HN 0.813 nan 8.380 nan 0.000 0.471 20 T N -1.131 113.533 114.554 0.183 0.000 2.949 20 T HA 0.829 5.180 4.350 0.001 0.000 0.287 20 T C 0.232 175.106 174.700 0.289 0.000 1.034 20 T CA -0.956 61.279 62.100 0.225 0.000 1.018 20 T CB 2.123 71.132 68.868 0.235 0.000 1.135 20 T HN 0.428 nan 8.240 nan 0.000 0.532 21 G N 0.658 109.639 108.800 0.302 0.000 2.682 21 G HA2 0.530 4.491 3.960 0.001 0.000 0.300 21 G HA3 0.530 4.491 3.960 0.001 0.000 0.300 21 G C -1.453 173.622 174.900 0.293 0.000 1.396 21 G CA -0.860 44.445 45.100 0.340 0.000 1.104 21 G HN 0.887 nan 8.290 nan 0.000 0.587 22 I N 1.957 122.705 120.570 0.296 0.000 2.362 22 I HA 0.342 4.513 4.170 0.001 0.000 0.289 22 I C -1.163 175.294 176.117 0.566 0.000 0.994 22 I CA -0.962 60.548 61.300 0.350 0.000 1.158 22 I CB 2.036 40.107 38.000 0.118 0.000 1.315 22 I HN 0.560 nan 8.210 nan 0.000 0.451 23 Y N 7.543 128.055 120.300 0.354 0.000 2.447 23 Y HA 0.494 5.044 4.550 0.000 0.000 0.325 23 Y C -0.558 175.395 175.900 0.088 0.000 0.976 23 Y CA -0.774 57.496 58.100 0.283 0.000 1.280 23 Y CB 0.838 39.496 38.460 0.329 0.000 1.104 23 Y HN 0.383 nan 8.280 nan 0.000 0.486 24 L N 7.510 128.506 121.223 -0.378 0.000 2.513 24 L HA 0.065 4.405 4.340 0.001 0.000 0.272 24 L C 0.676 177.279 176.870 -0.445 0.000 1.187 24 L CA 0.589 55.157 54.840 -0.453 0.000 0.895 24 L CB 0.479 42.199 42.059 -0.565 0.000 1.147 24 L HN 0.776 nan 8.230 nan 0.000 0.483 25 I N 0.479 120.866 120.570 -0.305 0.000 2.947 25 I HA 0.117 4.288 4.170 0.001 0.000 0.263 25 I C 0.508 176.527 176.117 -0.163 0.000 1.130 25 I CA 0.608 61.778 61.300 -0.217 0.000 1.448 25 I CB 0.317 38.159 38.000 -0.263 0.000 1.222 25 I HN 0.563 nan 8.210 nan 0.000 0.453 26 E N 0.217 120.324 120.200 -0.154 0.000 2.292 26 E HA 0.400 4.750 4.350 0.001 0.000 0.272 26 E C -1.712 174.902 176.600 0.023 0.000 0.881 26 E CA -0.380 55.987 56.400 -0.056 0.000 0.754 26 E CB 2.676 32.337 29.700 -0.065 0.000 1.201 26 E HN -0.020 nan 8.360 nan 0.000 0.425 27 C N 3.548 122.857 119.300 0.014 0.000 2.396 27 C HA 0.779 5.239 4.460 0.001 0.000 0.321 27 C C -1.200 173.803 174.990 0.023 0.000 1.233 27 C CA -0.547 58.455 59.018 -0.028 0.000 1.440 27 C CB -0.476 27.167 27.740 -0.161 0.000 2.110 27 C HN 0.728 nan 8.230 nan 0.000 0.473 28 Y N -0.343 119.849 120.300 -0.179 0.000 2.764 28 Y HA 0.650 5.201 4.550 0.001 0.000 0.331 28 Y C 0.218 176.078 175.900 -0.067 0.000 1.280 28 Y CA -1.291 56.700 58.100 -0.182 0.000 1.065 28 Y CB 0.003 38.346 38.460 -0.194 0.000 1.319 28 Y HN 0.514 nan 8.280 nan 0.000 0.453 29 S N 0.374 116.107 115.700 0.055 0.000 3.524 29 S HA -0.237 4.234 4.470 0.001 0.000 0.377 29 S C -0.465 174.141 174.600 0.010 0.000 0.949 29 S CA 0.779 58.995 58.200 0.027 0.000 1.264 29 S CB -1.457 61.751 63.200 0.015 0.000 0.918 29 S HN 0.756 nan 8.310 nan 0.000 0.517 30 L N 2.173 123.421 121.223 0.043 0.000 2.433 30 L HA 0.216 4.556 4.340 0.001 0.000 0.284 30 L C 0.233 177.196 176.870 0.154 0.000 1.120 30 L CA -0.146 54.721 54.840 0.046 0.000 0.879 30 L CB 0.361 42.328 42.059 -0.155 0.000 1.232 30 L HN 0.196 nan 8.230 nan 0.000 0.454 31 D N 3.891 124.371 120.400 0.134 0.000 2.347 31 D HA 0.021 4.661 4.640 0.001 0.000 0.235 31 D C 0.548 176.971 176.300 0.205 0.000 1.149 31 D CA -0.137 53.954 54.000 0.151 0.000 0.850 31 D CB 1.076 41.931 40.800 0.092 0.000 1.061 31 D HN 0.579 nan 8.370 nan 0.000 0.487 32 D N 3.226 123.792 120.400 0.277 0.000 2.084 32 D HA -0.151 4.489 4.640 0.001 0.000 0.194 32 D C 1.534 177.985 176.300 0.251 0.000 0.990 32 D CA 0.888 55.129 54.000 0.400 0.000 0.826 32 D CB 0.440 41.520 40.800 0.466 0.000 0.971 32 D HN 0.467 nan 8.370 nan 0.000 0.453 33 K N 0.610 121.060 120.400 0.083 0.000 2.009 33 K HA -0.120 4.200 4.320 0.001 0.000 0.210 33 K C 2.068 178.694 176.600 0.044 0.000 1.049 33 K CA 1.309 57.592 56.287 -0.006 0.000 0.929 33 K CB -0.053 32.438 32.500 -0.015 0.000 0.714 33 K HN -0.009 nan 8.250 nan 0.000 0.440 34 A N 0.591 123.454 122.820 0.072 0.000 2.066 34 A HA -0.082 4.238 4.320 0.001 0.000 0.218 34 A C 0.146 177.790 177.584 0.099 0.000 1.157 34 A CA 0.865 52.942 52.037 0.066 0.000 0.670 34 A CB -0.135 18.894 19.000 0.048 0.000 0.804 34 A HN 0.496 nan 8.150 nan 0.000 0.453 35 E N -0.131 120.164 120.200 0.159 0.000 2.271 35 E HA -0.152 4.198 4.350 0.001 0.000 0.223 35 E C -0.006 176.676 176.600 0.136 0.000 1.223 35 E CA 0.606 57.117 56.400 0.185 0.000 0.704 35 E CB -1.919 27.905 29.700 0.206 0.000 1.194 35 E HN 0.816 nan 8.360 nan 0.000 0.375 36 T N -1.741 112.881 114.554 0.114 0.000 2.906 36 T HA 0.803 5.153 4.350 0.001 0.000 0.295 36 T C -0.599 174.164 174.700 0.104 0.000 1.075 36 T CA -0.864 61.271 62.100 0.059 0.000 1.005 36 T CB 1.789 70.643 68.868 -0.023 0.000 1.136 36 T HN 0.376 nan 8.240 nan 0.000 0.498 37 F N -1.096 118.765 119.950 -0.148 0.000 2.619 37 F HA 0.797 5.324 4.527 0.001 0.000 0.308 37 F C -1.213 174.395 175.800 -0.320 0.000 1.097 37 F CA -1.271 56.587 58.000 -0.236 0.000 0.953 37 F CB 1.603 40.442 39.000 -0.268 0.000 1.287 37 F HN 0.638 nan 8.300 nan 0.000 0.446 38 K N 2.374 122.504 120.400 -0.450 0.000 2.138 38 K HA 0.748 5.069 4.320 0.001 0.000 0.263 38 K C -1.503 174.641 176.600 -0.760 0.000 0.965 38 K CA -1.182 54.631 56.287 -0.791 0.000 0.868 38 K CB 2.569 34.367 32.500 -1.170 0.000 1.083 38 K HN 0.626 nan 8.250 nan 0.000 0.443 39 V N 2.342 121.919 119.914 -0.562 0.000 2.876 39 V HA 0.393 4.514 4.120 0.001 0.000 0.312 39 V C -1.492 174.430 176.094 -0.287 0.000 1.085 39 V CA -0.732 61.373 62.300 -0.324 0.000 0.945 39 V CB 2.143 33.834 31.823 -0.221 0.000 1.017 39 V HN 0.810 nan 8.190 nan 0.000 0.428 40 N N 3.655 122.204 118.700 -0.252 0.000 2.504 40 N HA 0.800 5.540 4.740 0.001 0.000 0.280 40 N C -0.968 174.240 175.510 -0.504 0.000 1.052 40 N CA 0.280 53.121 53.050 -0.348 0.000 0.887 40 N CB 1.990 40.402 38.487 -0.126 0.000 1.323 40 N HN 1.023 nan 8.380 nan 0.000 0.509 41 A N 2.183 124.501 122.820 -0.837 0.000 2.588 41 A HA 0.698 5.019 4.320 0.001 0.000 0.290 41 A C -1.745 175.619 177.584 -0.367 0.000 1.136 41 A CA -0.513 51.168 52.037 -0.594 0.000 0.681 41 A CB 0.822 19.541 19.000 -0.467 0.000 1.282 41 A HN 0.374 nan 8.150 nan 0.000 0.421 42 F N 0.114 120.107 119.950 0.073 0.000 2.394 42 F HA 0.590 5.117 4.527 0.000 0.000 0.340 42 F C 0.015 176.049 175.800 0.390 0.000 1.105 42 F CA -0.774 57.356 58.000 0.217 0.000 1.124 42 F CB 1.712 40.836 39.000 0.206 0.000 1.145 42 F HN 0.390 nan 8.300 nan 0.000 0.505 43 L N 4.102 125.726 121.223 0.668 0.000 2.298 43 L HA 0.536 4.876 4.340 0.001 0.000 0.284 43 L C -0.271 176.820 176.870 0.369 0.000 1.013 43 L CA -0.188 54.956 54.840 0.506 0.000 0.824 43 L CB 1.146 43.461 42.059 0.426 0.000 1.221 43 L HN 0.534 nan 8.230 nan 0.000 0.418 44 S N 6.334 122.215 115.700 0.301 0.000 2.451 44 S HA 0.805 5.275 4.470 0.001 0.000 0.301 44 S C -0.821 173.957 174.600 0.296 0.000 1.116 44 S CA -0.691 57.662 58.200 0.255 0.000 1.093 44 S CB 0.803 64.106 63.200 0.172 0.000 1.017 44 S HN 0.626 nan 8.310 nan 0.000 0.482 45 L N 2.763 124.227 121.223 0.403 0.000 2.386 45 L HA 0.733 5.074 4.340 0.001 0.000 0.271 45 L C -0.252 176.893 176.870 0.459 0.000 0.993 45 L CA -0.587 54.499 54.840 0.410 0.000 0.819 45 L CB 2.321 44.582 42.059 0.336 0.000 1.294 45 L HN 0.761 nan 8.230 nan 0.000 0.414 46 S N 2.119 118.086 115.700 0.445 0.000 2.614 46 S HA 0.722 5.192 4.470 0.001 0.000 0.275 46 S C -1.763 173.084 174.600 0.413 0.000 1.161 46 S CA -0.550 57.817 58.200 0.278 0.000 0.969 46 S CB 0.888 64.157 63.200 0.114 0.000 1.059 46 S HN 0.570 nan 8.310 nan 0.000 0.482 47 W N 3.035 124.380 121.300 0.076 0.000 3.042 47 W HA 0.755 5.415 4.660 0.001 0.000 0.342 47 W C -1.455 175.107 176.519 0.072 0.000 1.240 47 W CA -1.097 56.295 57.345 0.080 0.000 1.166 47 W CB 0.604 30.139 29.460 0.125 0.000 1.469 47 W HN 0.601 nan 8.180 nan 0.000 0.579 48 K N 1.671 122.163 120.400 0.154 0.000 2.235 48 K HA 0.297 4.617 4.320 0.001 0.000 0.266 48 K C -1.372 175.304 176.600 0.126 0.000 0.980 48 K CA -0.304 55.998 56.287 0.025 0.000 0.849 48 K CB 1.201 33.717 32.500 0.027 0.000 1.098 48 K HN 0.438 nan 8.250 nan 0.000 0.445 49 D N 3.954 124.381 120.400 0.045 0.000 2.408 49 D HA 0.231 4.871 4.640 0.001 0.000 0.261 49 D C 0.431 176.751 176.300 0.032 0.000 1.190 49 D CA -0.315 53.745 54.000 0.100 0.000 0.910 49 D CB 0.765 41.682 40.800 0.195 0.000 1.097 49 D HN 0.631 nan 8.370 nan 0.000 0.522 50 R N 1.565 122.075 120.500 0.017 0.000 2.159 50 R HA -0.064 4.276 4.340 0.001 0.000 0.237 50 R C 1.709 178.021 176.300 0.020 0.000 1.131 50 R CA 1.127 57.230 56.100 0.005 0.000 0.982 50 R CB 0.245 30.542 30.300 -0.005 0.000 0.868 50 R HN 0.342 nan 8.270 nan 0.000 0.453 51 R N -0.086 120.427 120.500 0.023 0.000 2.249 51 R HA -0.111 4.229 4.340 0.001 0.000 0.230 51 R C 1.552 177.890 176.300 0.063 0.000 1.121 51 R CA 0.871 56.991 56.100 0.033 0.000 0.997 51 R CB -0.052 30.259 30.300 0.019 0.000 0.867 51 R HN 0.264 nan 8.270 nan 0.000 0.465 52 L N -0.184 121.083 121.223 0.072 0.000 2.616 52 L HA 0.258 4.598 4.340 0.001 0.000 0.229 52 L C 0.874 177.881 176.870 0.228 0.000 1.110 52 L CA -0.548 54.369 54.840 0.128 0.000 0.884 52 L CB 0.125 42.216 42.059 0.053 0.000 1.115 52 L HN 0.046 nan 8.230 nan 0.000 0.481 53 A N 1.125 124.024 122.820 0.130 0.000 2.492 53 A HA 0.337 4.657 4.320 0.001 0.000 0.236 53 A C -0.319 177.387 177.584 0.203 0.000 1.078 53 A CA 0.373 52.448 52.037 0.063 0.000 0.773 53 A CB -0.080 18.905 19.000 -0.025 0.000 1.023 53 A HN 0.299 nan 8.150 nan 0.000 0.504 54 F N -1.631 118.333 119.950 0.024 0.000 2.741 54 F HA 0.532 5.059 4.527 0.001 0.000 0.313 54 F C -0.788 175.019 175.800 0.012 0.000 1.153 54 F CA -1.388 56.625 58.000 0.022 0.000 0.931 54 F CB 0.996 40.013 39.000 0.028 0.000 1.335 54 F HN 0.451 nan 8.300 nan 0.000 0.460 55 D N 2.970 123.512 120.400 0.236 0.000 2.348 55 D HA 0.242 4.883 4.640 0.001 0.000 0.253 55 D C -1.677 174.730 176.300 0.180 0.000 1.161 55 D CA -1.877 52.194 54.000 0.118 0.000 0.876 55 D CB 1.920 42.780 40.800 0.099 0.000 1.160 55 D HN 0.310 nan 8.370 nan 0.000 0.459 56 P HA -0.155 nan 4.420 nan 0.000 0.215 56 P C 1.652 179.010 177.300 0.098 0.000 1.157 56 P CA 0.897 64.046 63.100 0.082 0.000 0.863 56 P CB 0.056 31.751 31.700 -0.008 0.000 0.787 57 V N 0.166 120.115 119.914 0.058 0.000 2.270 57 V HA -0.151 3.969 4.120 0.001 0.000 0.245 57 V C 2.693 178.817 176.094 0.049 0.000 1.043 57 V CA 2.099 64.425 62.300 0.044 0.000 1.014 57 V CB -1.325 30.514 31.823 0.025 0.000 0.645 57 V HN -0.085 nan 8.190 nan 0.000 0.447 58 R N 0.024 120.558 120.500 0.056 0.000 2.092 58 R HA -0.093 4.247 4.340 0.001 0.000 0.231 58 R C 2.351 178.682 176.300 0.052 0.000 1.119 58 R CA 1.872 58.002 56.100 0.049 0.000 0.970 58 R CB -0.329 30.002 30.300 0.052 0.000 0.864 58 R HN 0.670 nan 8.270 nan 0.000 0.440 59 S N -0.840 114.913 115.700 0.087 0.000 2.395 59 S HA 0.066 4.536 4.470 0.001 0.000 0.225 59 S C 1.391 176.005 174.600 0.023 0.000 1.027 59 S CA 0.879 59.112 58.200 0.055 0.000 0.965 59 S CB 0.188 63.452 63.200 0.106 0.000 0.812 59 S HN 0.689 nan 8.310 nan 0.000 0.482 60 G N 1.105 109.935 108.800 0.050 0.000 2.189 60 G HA2 -0.269 3.691 3.960 0.001 0.000 0.267 60 G HA3 -0.269 3.691 3.960 0.001 0.000 0.267 60 G C 0.221 175.135 174.900 0.022 0.000 0.975 60 G CA 0.495 45.612 45.100 0.029 0.000 0.644 60 G HN 1.163 nan 8.290 nan 0.000 0.537 61 V N -2.963 116.968 119.914 0.029 0.000 2.409 61 V HA 0.710 4.830 4.120 0.001 0.000 0.291 61 V C 1.270 177.436 176.094 0.121 0.000 1.020 61 V CA -0.482 61.824 62.300 0.011 0.000 0.848 61 V CB 1.375 33.144 31.823 -0.089 0.000 0.990 61 V HN 0.212 nan 8.190 nan 0.000 0.430 62 R N 3.045 123.610 120.500 0.109 0.000 2.092 62 R HA 0.157 4.497 4.340 0.001 0.000 0.231 62 R C 0.114 176.559 176.300 0.242 0.000 1.119 62 R CA 1.209 57.399 56.100 0.150 0.000 0.970 62 R CB -0.022 30.322 30.300 0.073 0.000 0.864 62 R HN 0.685 nan 8.270 nan 0.000 0.440 63 V N -0.229 119.796 119.914 0.185 0.000 3.159 63 V HA 0.342 4.463 4.120 0.001 0.000 0.308 63 V C -0.945 175.169 176.094 0.034 0.000 1.190 63 V CA -1.222 61.200 62.300 0.203 0.000 1.037 63 V CB 2.551 34.435 31.823 0.102 0.000 1.060 63 V HN -0.029 nan 8.190 nan 0.000 0.437 64 K N 0.796 121.203 120.400 0.011 0.000 2.471 64 K HA 0.652 4.973 4.320 0.001 0.000 0.252 64 K C -1.020 175.518 176.600 -0.102 0.000 0.938 64 K CA -0.316 55.867 56.287 -0.174 0.000 0.796 64 K CB 2.040 34.315 32.500 -0.375 0.000 1.161 64 K HN 0.881 nan 8.250 nan 0.000 0.425 65 T N 3.173 117.618 114.554 -0.183 0.000 2.837 65 T HA 0.381 4.731 4.350 0.001 0.000 0.285 65 T C -0.952 173.621 174.700 -0.211 0.000 0.984 65 T CA -0.199 61.844 62.100 -0.095 0.000 1.049 65 T CB 0.340 69.170 68.868 -0.063 0.000 0.947 65 T HN 0.344 nan 8.240 nan 0.000 0.472 66 Y N 0.171 120.481 120.300 0.018 0.000 2.602 66 Y HA 0.439 4.990 4.550 0.001 0.000 0.342 66 Y C 0.525 176.454 175.900 0.049 0.000 1.029 66 Y CA -1.263 56.859 58.100 0.037 0.000 1.080 66 Y CB 1.467 39.965 38.460 0.064 0.000 1.284 66 Y HN 0.438 nan 8.280 nan 0.000 0.485 67 E N 2.499 122.847 120.200 0.247 0.000 2.216 67 E HA 0.208 4.559 4.350 0.001 0.000 0.279 67 E C -1.897 174.808 176.600 0.175 0.000 0.997 67 E CA -1.893 54.604 56.400 0.162 0.000 0.817 67 E CB 1.412 31.181 29.700 0.114 0.000 1.096 67 E HN 0.358 nan 8.360 nan 0.000 0.393 68 P HA -0.283 nan 4.420 nan 0.000 0.219 68 P C 1.061 178.423 177.300 0.104 0.000 1.161 68 P CA 1.706 64.897 63.100 0.152 0.000 0.909 68 P CB 0.231 32.016 31.700 0.142 0.000 0.793 69 E N -0.232 120.021 120.200 0.087 0.000 2.204 69 E HA -0.146 4.204 4.350 0.001 0.000 0.195 69 E C 1.952 178.601 176.600 0.082 0.000 0.990 69 E CA 1.600 58.041 56.400 0.068 0.000 0.821 69 E CB -1.324 28.412 29.700 0.060 0.000 0.750 69 E HN 0.244 nan 8.360 nan 0.000 0.477 70 A N 2.058 124.946 122.820 0.114 0.000 1.969 70 A HA 0.095 4.416 4.320 0.001 0.000 0.218 70 A C 1.737 179.365 177.584 0.074 0.000 1.169 70 A CA 1.171 53.289 52.037 0.134 0.000 0.635 70 A CB -0.556 18.598 19.000 0.257 0.000 0.810 70 A HN 0.444 nan 8.150 nan 0.000 0.445 71 I N -7.226 113.371 120.570 0.045 0.000 2.957 71 I HA 0.655 4.825 4.170 0.001 0.000 0.310 71 I C -0.474 175.721 176.117 0.130 0.000 1.063 71 I CA -1.420 59.898 61.300 0.030 0.000 1.033 71 I CB 1.354 39.273 38.000 -0.135 0.000 1.230 71 I HN 0.216 nan 8.210 nan 0.000 0.447 72 W N 5.201 126.521 121.300 0.034 0.000 2.356 72 W HA 0.644 5.304 4.660 0.000 0.000 0.311 72 W C -1.382 175.156 176.519 0.031 0.000 1.328 72 W CA -0.185 57.168 57.345 0.013 0.000 1.251 72 W CB 0.591 30.050 29.460 -0.002 0.000 1.280 72 W HN 0.348 nan 8.180 nan 0.000 0.524 73 I N 9.746 129.789 120.570 -0.879 0.000 2.436 73 I HA 0.296 4.466 4.170 0.001 0.000 0.289 73 I C -1.640 173.432 176.117 -1.741 0.000 1.010 73 I CA -2.415 58.237 61.300 -1.081 0.000 1.098 73 I CB 1.850 39.541 38.000 -0.514 0.000 1.266 73 I HN 0.273 nan 8.210 nan 0.000 0.434 74 P HA 0.084 nan 4.420 nan 0.000 0.271 74 P C -0.799 176.020 177.300 -0.802 0.000 1.216 74 P CA -0.213 62.078 63.100 -1.349 0.000 0.776 74 P CB 0.558 31.676 31.700 -0.971 0.000 0.881 75 E N 2.358 122.234 120.200 -0.539 0.000 1.865 75 E HA 0.168 4.519 4.350 0.001 0.000 0.269 75 E C -0.090 176.326 176.600 -0.307 0.000 1.177 75 E CA -0.267 55.915 56.400 -0.364 0.000 0.932 75 E CB -0.066 29.486 29.700 -0.247 0.000 1.066 75 E HN 0.294 nan 8.360 nan 0.000 0.405 76 I N 3.464 123.828 120.570 -0.343 0.000 2.342 76 I HA 0.300 4.470 4.170 0.001 0.000 0.291 76 I C 0.557 176.470 176.117 -0.341 0.000 1.010 76 I CA -0.187 60.916 61.300 -0.329 0.000 1.308 76 I CB 0.854 38.642 38.000 -0.354 0.000 1.400 76 I HN 0.350 nan 8.210 nan 0.000 0.488 77 R N 4.497 124.802 120.500 -0.325 0.000 2.888 77 R HA 0.638 4.979 4.340 0.001 0.000 0.266 77 R C -1.361 174.722 176.300 -0.361 0.000 1.020 77 R CA -0.758 55.179 56.100 -0.270 0.000 0.963 77 R CB 2.008 32.243 30.300 -0.107 0.000 1.197 77 R HN 0.201 nan 8.270 nan 0.000 0.481 78 F N 0.058 119.971 119.950 -0.062 0.000 2.421 78 F HA 0.225 4.753 4.527 0.000 0.000 0.337 78 F C 1.314 177.133 175.800 0.032 0.000 1.105 78 F CA -0.623 57.366 58.000 -0.019 0.000 1.049 78 F CB 1.503 40.461 39.000 -0.070 0.000 1.139 78 F HN 0.200 nan 8.300 nan 0.000 0.479 79 V N 1.271 121.352 119.914 0.277 0.000 2.273 79 V HA -0.200 3.921 4.120 0.001 0.000 0.242 79 V C 1.392 177.596 176.094 0.183 0.000 1.035 79 V CA 1.306 63.723 62.300 0.195 0.000 1.013 79 V CB -0.434 31.490 31.823 0.168 0.000 0.652 79 V HN 0.808 nan 8.190 nan 0.000 0.452 80 N N 2.174 121.022 118.700 0.248 0.000 3.091 80 N HA 0.108 4.849 4.740 0.001 0.000 0.301 80 N C -0.427 175.126 175.510 0.071 0.000 1.325 80 N CA 0.135 53.291 53.050 0.177 0.000 1.143 80 N CB 0.219 38.867 38.487 0.269 0.000 1.450 80 N HN 0.458 nan 8.380 nan 0.000 0.542 81 V N -3.425 116.520 119.914 0.051 0.000 2.815 81 V HA 0.421 4.541 4.120 0.001 0.000 0.314 81 V C 1.030 177.113 176.094 -0.017 0.000 1.064 81 V CA -0.908 61.376 62.300 -0.028 0.000 0.952 81 V CB 2.253 34.048 31.823 -0.045 0.000 1.020 81 V HN 0.010 nan 8.190 nan 0.000 0.439 82 E N 2.191 122.361 120.200 -0.050 0.000 2.006 82 E HA -0.036 4.315 4.350 0.001 0.000 0.192 82 E C -0.064 176.526 176.600 -0.016 0.000 0.993 82 E CA 1.530 57.910 56.400 -0.033 0.000 0.808 82 E CB 0.103 29.773 29.700 -0.050 0.000 0.764 82 E HN 0.869 nan 8.360 nan 0.000 0.449 83 N N -1.078 117.609 118.700 -0.022 0.000 2.312 83 N HA 0.386 5.127 4.740 0.001 0.000 0.296 83 N C -1.237 174.276 175.510 0.005 0.000 1.193 83 N CA -0.375 52.672 53.050 -0.004 0.000 0.773 83 N CB 1.660 40.144 38.487 -0.005 0.000 1.435 83 N HN 0.089 nan 8.380 nan 0.000 0.484 84 A N 0.920 123.754 122.820 0.023 0.000 2.566 84 A HA 0.116 4.436 4.320 0.001 0.000 0.245 84 A C 0.399 178.013 177.584 0.049 0.000 1.056 84 A CA -0.022 52.042 52.037 0.045 0.000 0.757 84 A CB -0.346 18.677 19.000 0.039 0.000 0.979 84 A HN 0.774 nan 8.150 nan 0.000 0.508 85 R N 2.355 122.900 120.500 0.075 0.000 2.678 85 R HA 0.077 4.417 4.340 0.001 0.000 0.264 85 R C -1.351 175.021 176.300 0.120 0.000 0.995 85 R CA 0.175 56.332 56.100 0.095 0.000 1.098 85 R CB 0.164 30.537 30.300 0.120 0.000 0.949 85 R HN 0.534 nan 8.270 nan 0.000 0.422 86 D N 1.514 121.993 120.400 0.133 0.000 2.380 86 D HA 0.319 4.959 4.640 0.001 0.000 0.230 86 D C -0.560 175.844 176.300 0.173 0.000 1.154 86 D CA 0.070 54.139 54.000 0.117 0.000 0.859 86 D CB 1.487 42.334 40.800 0.078 0.000 1.045 86 D HN 0.677 nan 8.370 nan 0.000 0.495 87 A N 2.516 125.436 122.820 0.167 0.000 2.350 87 A HA 0.557 4.878 4.320 0.001 0.000 0.324 87 A C -0.683 176.992 177.584 0.151 0.000 1.118 87 A CA -0.771 51.389 52.037 0.205 0.000 0.783 87 A CB 1.267 20.404 19.000 0.229 0.000 1.236 87 A HN 0.242 nan 8.150 nan 0.000 0.457 88 D N 1.242 121.732 120.400 0.151 0.000 2.549 88 D HA 0.408 5.049 4.640 0.001 0.000 0.251 88 D C -0.632 175.725 176.300 0.095 0.000 1.153 88 D CA -0.062 54.003 54.000 0.108 0.000 0.861 88 D CB 1.895 42.748 40.800 0.090 0.000 1.207 88 D HN 0.188 nan 8.370 nan 0.000 0.543 89 V N 3.483 123.434 119.914 0.062 0.000 2.446 89 V HA 0.017 4.137 4.120 0.001 0.000 0.276 89 V C 1.518 177.590 176.094 -0.037 0.000 1.030 89 V CA -0.044 62.238 62.300 -0.029 0.000 1.033 89 V CB 1.179 33.005 31.823 0.005 0.000 0.993 89 V HN 0.427 nan 8.190 nan 0.000 0.477 90 V N 3.741 123.605 119.914 -0.082 0.000 2.379 90 V HA 0.061 4.181 4.120 0.001 0.000 0.243 90 V C 0.601 176.645 176.094 -0.082 0.000 1.035 90 V CA 1.657 63.931 62.300 -0.042 0.000 1.035 90 V CB -0.113 31.698 31.823 -0.020 0.000 0.673 90 V HN 1.089 nan 8.190 nan 0.000 0.457 91 D N -2.205 118.103 120.400 -0.153 0.000 2.706 91 D HA 0.395 5.036 4.640 0.001 0.000 0.227 91 D C -1.493 174.742 176.300 -0.108 0.000 1.233 91 D CA -0.438 53.499 54.000 -0.105 0.000 0.768 91 D CB 1.356 42.099 40.800 -0.094 0.000 1.490 91 D HN 0.071 nan 8.370 nan 0.000 0.458 92 I N 2.284 122.854 120.570 0.001 0.000 2.439 92 I HA 0.395 4.566 4.170 0.001 0.000 0.283 92 I C -0.731 175.444 176.117 0.096 0.000 1.023 92 I CA -0.510 60.843 61.300 0.088 0.000 1.100 92 I CB 1.947 40.068 38.000 0.201 0.000 1.238 92 I HN 0.214 nan 8.210 nan 0.000 0.445 93 S N 4.927 120.662 115.700 0.059 0.000 2.519 93 S HA 0.587 5.058 4.470 0.001 0.000 0.309 93 S C -0.492 174.149 174.600 0.069 0.000 1.100 93 S CA -0.514 57.722 58.200 0.062 0.000 1.059 93 S CB 1.913 65.123 63.200 0.017 0.000 1.008 93 S HN 0.255 nan 8.310 nan 0.000 0.478 94 V N 4.239 124.252 119.914 0.166 0.000 2.384 94 V HA 0.482 4.602 4.120 0.001 0.000 0.287 94 V C 0.523 176.780 176.094 0.272 0.000 1.020 94 V CA -0.705 61.712 62.300 0.195 0.000 0.850 94 V CB 1.383 33.411 31.823 0.341 0.000 0.987 94 V HN 0.950 nan 8.190 nan 0.000 0.436 95 S N 5.515 121.285 115.700 0.116 0.000 2.655 95 S HA 0.425 4.896 4.470 0.001 0.000 0.265 95 S C -1.763 172.659 174.600 -0.296 0.000 1.240 95 S CA -1.149 57.074 58.200 0.038 0.000 0.986 95 S CB 1.253 64.427 63.200 -0.044 0.000 0.985 95 S HN 0.470 nan 8.310 nan 0.000 0.562 96 P HA -0.130 nan 4.420 nan 0.000 0.216 96 P C 1.028 177.890 177.300 -0.730 0.000 1.150 96 P CA 1.463 63.727 63.100 -1.393 0.000 0.837 96 P CB -0.206 31.037 31.700 -0.763 0.000 0.786 97 D N -1.315 118.866 120.400 -0.366 0.000 2.378 97 D HA -0.031 4.609 4.640 0.001 0.000 0.227 97 D C 1.112 177.324 176.300 -0.146 0.000 1.012 97 D CA 1.025 54.900 54.000 -0.207 0.000 0.905 97 D CB -0.742 39.976 40.800 -0.137 0.000 0.895 97 D HN 0.245 nan 8.370 nan 0.000 0.532 98 G N 0.213 108.923 108.800 -0.150 0.000 2.165 98 G HA2 -0.217 3.743 3.960 0.001 0.000 0.226 98 G HA3 -0.217 3.743 3.960 0.001 0.000 0.226 98 G C 0.044 174.883 174.900 -0.103 0.000 1.035 98 G CA 0.129 45.189 45.100 -0.066 0.000 0.744 98 G HN 0.379 nan 8.290 nan 0.000 0.501 99 T N 1.051 115.533 114.554 -0.120 0.000 2.728 99 T HA 0.491 4.841 4.350 0.001 0.000 0.296 99 T C 0.701 175.259 174.700 -0.236 0.000 0.940 99 T CA -0.224 61.777 62.100 -0.165 0.000 1.013 99 T CB 1.826 70.628 68.868 -0.110 0.000 0.912 99 T HN 0.481 nan 8.240 nan 0.000 0.484 100 V N 5.066 124.681 119.914 -0.498 0.000 2.498 100 V HA 0.308 4.428 4.120 0.001 0.000 0.279 100 V C 0.304 176.084 176.094 -0.523 0.000 1.048 100 V CA -0.582 61.322 62.300 -0.661 0.000 0.967 100 V CB 1.130 32.190 31.823 -1.272 0.000 0.988 100 V HN 0.774 nan 8.190 nan 0.000 0.473 101 Q N 3.646 123.299 119.800 -0.245 0.000 2.401 101 Q HA 0.359 4.699 4.340 0.001 0.000 0.260 101 Q C -1.538 174.476 176.000 0.024 0.000 1.034 101 Q CA -0.472 55.283 55.803 -0.081 0.000 0.737 101 Q CB 2.357 31.066 28.738 -0.048 0.000 1.227 101 Q HN 0.813 nan 8.270 nan 0.000 0.488 102 Y N 3.024 123.321 120.300 -0.005 0.000 2.342 102 Y HA 0.585 5.135 4.550 0.001 0.000 0.334 102 Y C -1.534 174.413 175.900 0.079 0.000 1.067 102 Y CA -0.899 57.260 58.100 0.098 0.000 1.128 102 Y CB 0.948 39.585 38.460 0.294 0.000 1.200 102 Y HN 0.559 nan 8.280 nan 0.000 0.464 103 L N 6.375 127.297 121.223 -0.502 0.000 2.464 103 L HA 0.468 4.808 4.340 0.001 0.000 0.266 103 L C -1.626 174.946 176.870 -0.497 0.000 0.965 103 L CA -0.294 54.320 54.840 -0.376 0.000 0.833 103 L CB 1.997 43.870 42.059 -0.309 0.000 1.296 103 L HN 0.817 nan 8.230 nan 0.000 0.405 104 E N 3.584 123.688 120.200 -0.160 0.000 2.343 104 E HA 0.610 4.961 4.350 0.001 0.000 0.270 104 E C -1.265 175.563 176.600 0.381 0.000 0.895 104 E CA -1.111 55.328 56.400 0.064 0.000 0.767 104 E CB 2.033 31.834 29.700 0.168 0.000 1.248 104 E HN 0.500 nan 8.360 nan 0.000 0.440 105 R N 2.137 122.847 120.500 0.350 0.000 2.338 105 R HA 0.457 4.797 4.340 0.001 0.000 0.317 105 R C -1.334 175.107 176.300 0.234 0.000 0.968 105 R CA -0.595 55.678 56.100 0.290 0.000 0.849 105 R CB 0.663 31.052 30.300 0.149 0.000 1.128 105 R HN 0.615 nan 8.270 nan 0.000 0.448 106 F N 0.651 120.658 119.950 0.095 0.000 2.631 106 F HA 0.736 5.263 4.527 0.001 0.000 0.328 106 F C -1.142 174.652 175.800 -0.010 0.000 1.067 106 F CA -0.971 57.066 58.000 0.063 0.000 0.969 106 F CB 1.863 40.938 39.000 0.125 0.000 1.332 106 F HN 0.379 nan 8.300 nan 0.000 0.490 107 S N 1.171 116.890 115.700 0.031 0.000 2.548 107 S HA 0.950 5.420 4.470 0.001 0.000 0.276 107 S C -1.124 173.506 174.600 0.050 0.000 1.129 107 S CA -0.225 57.931 58.200 -0.074 0.000 0.931 107 S CB 1.204 64.386 63.200 -0.029 0.000 1.068 107 S HN 1.736 nan 8.310 nan 0.000 0.480 108 A N 2.063 124.840 122.820 -0.072 0.000 2.606 108 A HA 0.829 5.149 4.320 0.001 0.000 0.293 108 A C -1.008 176.400 177.584 -0.293 0.000 1.082 108 A CA -0.936 51.012 52.037 -0.148 0.000 0.685 108 A CB 1.557 20.423 19.000 -0.224 0.000 1.284 108 A HN 0.857 nan 8.150 nan 0.000 0.408 109 R N 1.341 121.679 120.500 -0.270 0.000 2.239 109 R HA 0.542 4.883 4.340 0.001 0.000 0.332 109 R C -1.289 174.794 176.300 -0.361 0.000 0.988 109 R CA -0.248 55.654 56.100 -0.329 0.000 0.859 109 R CB 0.747 30.924 30.300 -0.205 0.000 1.148 109 R HN 0.550 nan 8.270 nan 0.000 0.482 110 V N 5.877 125.427 119.914 -0.606 0.000 2.498 110 V HA 0.208 4.328 4.120 0.001 0.000 0.279 110 V C 0.001 175.892 176.094 -0.337 0.000 1.048 110 V CA -0.797 61.157 62.300 -0.577 0.000 0.967 110 V CB 1.300 32.488 31.823 -1.057 0.000 0.988 110 V HN 0.579 nan 8.190 nan 0.000 0.473 111 L N 4.627 125.786 121.223 -0.107 0.000 2.255 111 L HA 0.669 5.009 4.340 0.001 0.000 0.289 111 L C 0.053 176.994 176.870 0.118 0.000 1.046 111 L CA 0.798 55.647 54.840 0.014 0.000 0.816 111 L CB 1.234 43.309 42.059 0.026 0.000 1.197 111 L HN 0.682 nan 8.230 nan 0.000 0.427 112 S N 6.953 122.761 115.700 0.180 0.000 2.733 112 S HA 0.648 5.118 4.470 0.001 0.000 0.294 112 S C -2.734 171.972 174.600 0.177 0.000 1.149 112 S CA -1.202 57.138 58.200 0.234 0.000 1.034 112 S CB 1.218 64.619 63.200 0.335 0.000 1.015 112 S HN 0.570 nan 8.310 nan 0.000 0.486 113 P HA 0.266 nan 4.420 nan 0.000 0.269 113 P C -1.038 176.317 177.300 0.091 0.000 1.215 113 P CA -0.331 62.854 63.100 0.143 0.000 0.780 113 P CB 0.544 32.326 31.700 0.137 0.000 0.898 114 L N 1.354 122.611 121.223 0.057 0.000 2.342 114 L HA 0.442 4.782 4.340 0.001 0.000 0.271 114 L C 0.359 177.124 176.870 -0.176 0.000 1.008 114 L CA -0.771 53.969 54.840 -0.166 0.000 0.818 114 L CB 1.668 43.464 42.059 -0.438 0.000 1.296 114 L HN 0.242 nan 8.230 nan 0.000 0.427 115 D N 1.169 121.449 120.400 -0.200 0.000 2.443 115 D HA 0.228 4.868 4.640 0.001 0.000 0.221 115 D C 0.247 176.499 176.300 -0.080 0.000 1.097 115 D CA -0.219 53.736 54.000 -0.075 0.000 0.865 115 D CB 0.711 41.458 40.800 -0.088 0.000 1.034 115 D HN 0.259 nan 8.370 nan 0.000 0.511 116 F N 2.037 122.210 119.950 0.371 0.000 2.802 116 F HA 0.162 4.689 4.527 0.000 0.000 0.300 116 F C 2.281 178.324 175.800 0.406 0.000 1.168 116 F CA -0.023 58.199 58.000 0.370 0.000 1.433 116 F CB 0.024 39.172 39.000 0.247 0.000 1.115 116 F HN 0.256 nan 8.300 nan 0.000 0.582 117 R N 0.418 121.177 120.500 0.431 0.000 2.119 117 R HA -0.167 4.174 4.340 0.001 0.000 0.246 117 R C 1.515 178.019 176.300 0.340 0.000 1.146 117 R CA 1.598 57.914 56.100 0.359 0.000 0.962 117 R CB -0.200 30.131 30.300 0.053 0.000 0.863 117 R HN 0.225 nan 8.270 nan 0.000 0.442 118 R N -0.882 119.739 120.500 0.202 0.000 2.427 118 R HA 0.064 4.404 4.340 0.001 0.000 0.262 118 R C -0.499 176.000 176.300 0.331 0.000 0.943 118 R CA -0.374 55.799 56.100 0.123 0.000 1.081 118 R CB 0.258 30.515 30.300 -0.072 0.000 1.166 118 R HN 0.158 nan 8.270 nan 0.000 0.534 119 Y N 3.483 123.910 120.300 0.212 0.000 2.712 119 Y HA -0.017 4.534 4.550 0.001 0.000 0.333 119 Y C -1.579 174.318 175.900 -0.005 0.000 1.225 119 Y CA -1.470 56.687 58.100 0.096 0.000 1.499 119 Y CB 0.808 39.397 38.460 0.214 0.000 1.288 119 Y HN -0.003 nan 8.280 nan 0.000 0.575 120 P HA 0.052 nan 4.420 nan 0.000 0.258 120 P C -0.370 176.321 177.300 -1.015 0.000 1.416 120 P CA 0.503 62.641 63.100 -1.604 0.000 0.927 120 P CB -0.314 29.904 31.700 -2.470 0.000 1.444 121 F N 0.777 120.629 119.950 -0.163 0.000 2.660 121 F HA 0.131 4.659 4.527 0.001 0.000 0.297 121 F C 1.172 177.018 175.800 0.077 0.000 1.132 121 F CA -0.883 57.075 58.000 -0.071 0.000 1.372 121 F CB -0.355 38.561 39.000 -0.140 0.000 1.003 121 F HN -0.046 nan 8.300 nan 0.000 0.524 122 D N -0.562 119.921 120.400 0.138 0.000 2.348 122 D HA 0.272 4.912 4.640 0.001 0.000 0.249 122 D C -0.239 176.173 176.300 0.186 0.000 1.110 122 D CA -0.149 53.952 54.000 0.170 0.000 0.967 122 D CB 1.786 42.689 40.800 0.171 0.000 1.139 122 D HN -0.095 nan 8.370 nan 0.000 0.466 123 S N -0.054 115.759 115.700 0.188 0.000 2.566 123 S HA 0.412 4.882 4.470 0.001 0.000 0.298 123 S C -0.671 174.018 174.600 0.148 0.000 1.083 123 S CA -0.788 57.537 58.200 0.208 0.000 0.978 123 S CB 1.936 65.220 63.200 0.140 0.000 1.073 123 S HN 0.393 nan 8.310 nan 0.000 0.491 124 Q N 0.804 120.665 119.800 0.103 0.000 2.484 124 Q HA 0.534 4.875 4.340 0.001 0.000 0.285 124 Q C -1.236 174.701 176.000 -0.106 0.000 1.097 124 Q CA -0.645 55.135 55.803 -0.040 0.000 0.802 124 Q CB 2.033 30.671 28.738 -0.167 0.000 1.444 124 Q HN 0.592 nan 8.270 nan 0.000 0.429 125 T N 1.646 116.120 114.554 -0.134 0.000 2.912 125 T HA 0.485 4.835 4.350 0.001 0.000 0.326 125 T C 0.113 174.597 174.700 -0.361 0.000 1.080 125 T CA -0.412 61.552 62.100 -0.228 0.000 1.000 125 T CB 0.109 68.879 68.868 -0.162 0.000 1.008 125 T HN 0.227 nan 8.240 nan 0.000 0.473 126 L N 3.983 124.958 121.223 -0.413 0.000 2.395 126 L HA 0.473 4.813 4.340 0.001 0.000 0.269 126 L C 0.564 177.201 176.870 -0.390 0.000 1.133 126 L CA -0.729 53.888 54.840 -0.372 0.000 0.812 126 L CB 0.460 42.079 42.059 -0.734 0.000 1.125 126 L HN 0.515 nan 8.230 nan 0.000 0.452 127 H N 3.370 122.464 119.070 0.040 0.000 2.622 127 H HA 0.567 5.123 4.556 0.001 0.000 0.363 127 H C -0.791 174.528 175.328 -0.015 0.000 1.151 127 H CA -0.586 55.399 56.048 -0.104 0.000 1.184 127 H CB 2.775 32.276 29.762 -0.434 0.000 1.643 127 H HN 0.404 nan 8.280 nan 0.000 0.531 128 I N 3.175 123.795 120.570 0.083 0.000 2.468 128 I HA 0.118 4.288 4.170 0.001 0.000 0.284 128 I C -1.138 175.087 176.117 0.181 0.000 1.038 128 I CA -0.583 60.843 61.300 0.210 0.000 1.083 128 I CB 1.015 39.226 38.000 0.351 0.000 1.223 128 I HN 0.367 nan 8.210 nan 0.000 0.443 129 Y N 6.353 126.878 120.300 0.375 0.000 2.385 129 Y HA 0.444 4.994 4.550 0.001 0.000 0.341 129 Y C 0.122 176.157 175.900 0.224 0.000 0.965 129 Y CA -0.530 57.743 58.100 0.287 0.000 1.180 129 Y CB 0.929 39.504 38.460 0.191 0.000 1.139 129 Y HN 0.337 nan 8.280 nan 0.000 0.502 130 L N 5.253 126.656 121.223 0.301 0.000 2.326 130 L HA 0.496 4.836 4.340 0.001 0.000 0.278 130 L C -0.349 176.545 176.870 0.041 0.000 1.092 130 L CA -0.445 54.400 54.840 0.009 0.000 0.810 130 L CB 1.331 43.398 42.059 0.014 0.000 1.153 130 L HN 0.635 nan 8.230 nan 0.000 0.439 131 I N 2.604 123.129 120.570 -0.075 0.000 2.769 131 I HA 0.535 4.705 4.170 0.001 0.000 0.298 131 I C -1.468 174.582 176.117 -0.112 0.000 1.128 131 I CA -0.596 60.679 61.300 -0.041 0.000 1.031 131 I CB 2.697 40.709 38.000 0.021 0.000 1.235 131 I HN 0.247 nan 8.210 nan 0.000 0.423 132 V N 6.940 126.789 119.914 -0.108 0.000 2.668 132 V HA 0.522 4.642 4.120 0.001 0.000 0.304 132 V C -0.818 175.197 176.094 -0.132 0.000 1.071 132 V CA -0.517 61.705 62.300 -0.130 0.000 0.894 132 V CB 1.983 33.725 31.823 -0.134 0.000 1.008 132 V HN 0.792 nan 8.190 nan 0.000 0.425 133 R N 4.522 124.951 120.500 -0.118 0.000 2.297 133 R HA 0.579 4.919 4.340 0.001 0.000 0.308 133 R C -0.134 176.115 176.300 -0.084 0.000 1.029 133 R CA -0.213 55.820 56.100 -0.112 0.000 0.929 133 R CB 1.259 31.506 30.300 -0.088 0.000 1.046 133 R HN 0.729 nan 8.270 nan 0.000 0.461 134 S N 3.110 118.757 115.700 -0.089 0.000 2.562 134 S HA 0.115 4.586 4.470 0.001 0.000 0.281 134 S C 0.349 174.925 174.600 -0.041 0.000 1.333 134 S CA -0.712 57.451 58.200 -0.062 0.000 1.052 134 S CB 0.995 64.150 63.200 -0.075 0.000 0.884 134 S HN 0.501 nan 8.310 nan 0.000 0.506 135 V N 0.678 120.579 119.914 -0.022 0.000 3.214 135 V HA 0.300 4.421 4.120 0.001 0.000 0.306 135 V C 1.360 177.433 176.094 -0.035 0.000 1.078 135 V CA -0.494 61.797 62.300 -0.015 0.000 1.077 135 V CB 0.576 32.404 31.823 0.009 0.000 1.121 135 V HN 0.881 nan 8.190 nan 0.000 0.468 136 D N 0.757 121.138 120.400 -0.032 0.000 2.097 136 D HA -0.173 4.468 4.640 0.001 0.000 0.197 136 D C 1.999 178.270 176.300 -0.048 0.000 0.984 136 D CA 2.174 56.152 54.000 -0.036 0.000 0.826 136 D CB 0.047 40.830 40.800 -0.028 0.000 0.973 136 D HN 0.937 nan 8.370 nan 0.000 0.460 137 T N -0.912 113.605 114.554 -0.062 0.000 2.833 137 T HA -0.145 4.206 4.350 0.001 0.000 0.269 137 T C 1.364 176.011 174.700 -0.088 0.000 1.054 137 T CA 0.653 62.705 62.100 -0.080 0.000 1.135 137 T CB 0.060 68.865 68.868 -0.104 0.000 0.869 137 T HN 0.342 nan 8.240 nan 0.000 0.466 138 R N -0.434 120.011 120.500 -0.091 0.000 2.712 138 R HA 0.439 4.780 4.340 0.001 0.000 0.272 138 R C -2.187 174.070 176.300 -0.071 0.000 1.032 138 R CA -1.000 55.049 56.100 -0.086 0.000 0.874 138 R CB 0.604 30.840 30.300 -0.108 0.000 1.256 138 R HN -0.163 nan 8.270 nan 0.000 0.468 139 N N 1.238 119.902 118.700 -0.060 0.000 2.472 139 N HA 0.383 5.123 4.740 0.001 0.000 0.277 139 N C -0.593 174.890 175.510 -0.046 0.000 1.081 139 N CA -0.261 52.756 53.050 -0.054 0.000 0.973 139 N CB 0.877 39.334 38.487 -0.051 0.000 1.105 139 N HN 0.416 nan 8.380 nan 0.000 0.470 140 I N 1.081 121.624 120.570 -0.044 0.000 2.377 140 I HA 0.395 4.565 4.170 0.001 0.000 0.293 140 I C -0.313 175.780 176.117 -0.041 0.000 0.987 140 I CA -0.988 60.295 61.300 -0.028 0.000 1.185 140 I CB 1.590 39.585 38.000 -0.008 0.000 1.341 140 I HN -0.067 nan 8.210 nan 0.000 0.455 141 V N 6.942 126.845 119.914 -0.019 0.000 2.540 141 V HA 0.442 4.563 4.120 0.001 0.000 0.302 141 V C 0.047 176.145 176.094 0.007 0.000 1.035 141 V CA -0.540 61.751 62.300 -0.015 0.000 0.873 141 V CB 2.420 34.237 31.823 -0.009 0.000 0.992 141 V HN 0.510 nan 8.190 nan 0.000 0.428 142 L N 4.188 125.415 121.223 0.007 0.000 2.399 142 L HA 0.863 5.203 4.340 0.001 0.000 0.266 142 L C 0.291 177.188 176.870 0.045 0.000 1.114 142 L CA -0.152 54.707 54.840 0.032 0.000 0.804 142 L CB 1.516 43.596 42.059 0.036 0.000 1.146 142 L HN 0.763 nan 8.230 nan 0.000 0.451 143 A N 1.800 124.659 122.820 0.065 0.000 2.587 143 A HA 0.735 5.056 4.320 0.001 0.000 0.293 143 A C -1.316 176.313 177.584 0.076 0.000 1.087 143 A CA -0.475 51.596 52.037 0.057 0.000 0.692 143 A CB 1.842 20.878 19.000 0.059 0.000 1.291 143 A HN 0.310 nan 8.150 nan 0.000 0.407 144 V N 1.865 121.807 119.914 0.047 0.000 2.370 144 V HA 0.357 4.478 4.120 0.001 0.000 0.283 144 V C -0.670 175.465 176.094 0.067 0.000 1.023 144 V CA -0.326 62.005 62.300 0.052 0.000 0.857 144 V CB 1.487 33.276 31.823 -0.056 0.000 0.985 144 V HN 0.857 nan 8.190 nan 0.000 0.443 145 D N 4.426 124.892 120.400 0.109 0.000 2.456 145 D HA 0.270 4.910 4.640 0.001 0.000 0.219 145 D C 1.056 177.417 176.300 0.102 0.000 1.126 145 D CA -0.213 53.845 54.000 0.095 0.000 0.890 145 D CB 1.013 41.876 40.800 0.106 0.000 1.025 145 D HN 0.439 nan 8.370 nan 0.000 0.511 146 L N 2.430 123.694 121.223 0.068 0.000 2.263 146 L HA -0.165 4.175 4.340 0.001 0.000 0.216 146 L C 1.967 178.892 176.870 0.092 0.000 1.111 146 L CA 0.910 55.789 54.840 0.065 0.000 0.773 146 L CB -0.165 41.913 42.059 0.032 0.000 0.906 146 L HN 0.383 nan 8.230 nan 0.000 0.439 147 E N 0.479 120.731 120.200 0.086 0.000 2.268 147 E HA -0.156 4.194 4.350 0.001 0.000 0.195 147 E C 1.363 178.030 176.600 0.113 0.000 0.995 147 E CA 1.025 57.476 56.400 0.085 0.000 0.836 147 E CB 0.199 29.936 29.700 0.061 0.000 0.763 147 E HN 0.304 nan 8.360 nan 0.000 0.491 148 K N -0.592 119.894 120.400 0.145 0.000 2.455 148 K HA 0.218 4.538 4.320 0.001 0.000 0.206 148 K C -1.129 175.651 176.600 0.301 0.000 1.027 148 K CA -0.177 56.221 56.287 0.185 0.000 1.113 148 K CB 1.613 34.202 32.500 0.149 0.000 0.850 148 K HN -0.125 nan 8.250 nan 0.000 0.503 149 V N 0.724 120.823 119.914 0.307 0.000 2.384 149 V HA 0.708 4.828 4.120 0.001 0.000 0.287 149 V C 0.384 176.715 176.094 0.395 0.000 1.020 149 V CA -0.680 61.845 62.300 0.375 0.000 0.850 149 V CB 1.355 33.329 31.823 0.251 0.000 0.987 149 V HN 0.442 nan 8.190 nan 0.000 0.436 150 G N 4.386 113.509 108.800 0.537 0.000 2.428 150 G HA2 0.671 4.631 3.960 0.001 0.000 0.305 150 G HA3 0.671 4.631 3.960 0.001 0.000 0.305 150 G C -1.572 173.355 174.900 0.045 0.000 1.260 150 G CA -0.463 44.888 45.100 0.418 0.000 0.853 150 G HN 0.785 nan 8.290 nan 0.000 0.480 151 K N -0.568 119.611 120.400 -0.369 0.000 2.568 151 K HA 0.448 4.768 4.320 0.001 0.000 0.273 151 K C -1.247 175.041 176.600 -0.521 0.000 0.951 151 K CA -0.792 55.086 56.287 -0.681 0.000 0.854 151 K CB 1.749 34.073 32.500 -0.294 0.000 1.424 151 K HN 0.767 nan 8.250 nan 0.000 0.427 152 N N 0.825 119.270 118.700 -0.425 0.000 2.467 152 N HA 0.041 4.781 4.740 0.001 0.000 0.262 152 N C 0.077 175.588 175.510 0.001 0.000 1.234 152 N CA -0.020 53.021 53.050 -0.015 0.000 0.952 152 N CB 0.553 39.115 38.487 0.126 0.000 1.158 152 N HN 0.524 nan 8.380 nan 0.000 0.463 153 D N -0.100 120.335 120.400 0.057 0.000 2.144 153 D HA -0.142 4.498 4.640 0.001 0.000 0.199 153 D C 0.420 176.746 176.300 0.043 0.000 0.984 153 D CA 1.245 55.274 54.000 0.048 0.000 0.834 153 D CB -0.204 40.629 40.800 0.055 0.000 0.955 153 D HN 0.614 nan 8.370 nan 0.000 0.465 154 D N 0.556 120.984 120.400 0.047 0.000 2.310 154 D HA -0.054 4.586 4.640 0.001 0.000 0.212 154 D C 0.513 176.896 176.300 0.138 0.000 0.965 154 D CA 0.076 54.115 54.000 0.064 0.000 0.879 154 D CB -0.006 40.825 40.800 0.052 0.000 0.921 154 D HN 0.034 nan 8.370 nan 0.000 0.510 155 V N 2.930 122.892 119.914 0.080 0.000 2.479 155 V HA -0.088 4.032 4.120 0.001 0.000 0.284 155 V C 0.068 176.246 176.094 0.141 0.000 0.981 155 V CA 0.347 62.684 62.300 0.061 0.000 1.139 155 V CB -1.443 30.335 31.823 -0.073 0.000 0.947 155 V HN 0.021 nan 8.190 nan 0.000 0.468 156 F N 5.290 125.230 119.950 -0.016 0.000 2.520 156 F HA 0.811 5.338 4.527 0.001 0.000 0.322 156 F C -1.090 174.732 175.800 0.038 0.000 1.103 156 F CA -1.996 56.011 58.000 0.012 0.000 0.926 156 F CB 1.605 40.612 39.000 0.012 0.000 1.154 156 F HN 0.257 nan 8.300 nan 0.000 0.453 157 L N 4.478 125.664 121.223 -0.063 0.000 2.353 157 L HA 0.462 4.803 4.340 0.001 0.000 0.270 157 L C -0.196 176.745 176.870 0.119 0.000 1.003 157 L CA -0.016 54.753 54.840 -0.119 0.000 0.862 157 L CB 1.112 43.112 42.059 -0.098 0.000 1.221 157 L HN 0.867 nan 8.230 nan 0.000 0.430 158 T N 4.315 118.915 114.554 0.077 0.000 2.777 158 T HA 0.252 4.602 4.350 0.001 0.000 0.273 158 T C 1.238 176.108 174.700 0.284 0.000 1.016 158 T CA 1.427 63.666 62.100 0.233 0.000 1.156 158 T CB -0.135 68.850 68.868 0.197 0.000 1.019 158 T HN 1.192 nan 8.240 nan 0.000 0.503 159 G N 2.339 111.249 108.800 0.183 0.000 2.168 159 G HA2 -0.239 3.721 3.960 0.001 0.000 0.257 159 G HA3 -0.239 3.721 3.960 0.001 0.000 0.257 159 G C -0.227 174.575 174.900 -0.162 0.000 0.997 159 G CA 0.077 45.192 45.100 0.024 0.000 0.708 159 G HN 0.712 nan 8.290 nan 0.000 0.520 160 W N -0.599 120.737 121.300 0.060 0.000 3.031 160 W HA 0.614 5.275 4.660 0.001 0.000 0.337 160 W C -0.720 175.815 176.519 0.027 0.000 1.187 160 W CA -0.893 56.474 57.345 0.036 0.000 1.166 160 W CB 1.362 30.824 29.460 0.003 0.000 1.437 160 W HN -0.076 nan 8.180 nan 0.000 0.551 161 D N 1.922 122.494 120.400 0.287 0.000 2.308 161 D HA 0.401 5.042 4.640 0.001 0.000 0.242 161 D C -0.647 175.742 176.300 0.148 0.000 1.059 161 D CA -0.396 53.706 54.000 0.168 0.000 0.830 161 D CB 1.909 42.776 40.800 0.112 0.000 1.161 161 D HN 0.165 nan 8.370 nan 0.000 0.494 162 I N 2.713 123.339 120.570 0.093 0.000 2.291 162 I HA 0.025 4.196 4.170 0.001 0.000 0.292 162 I C 1.457 177.603 176.117 0.048 0.000 1.064 162 I CA -0.147 61.180 61.300 0.044 0.000 1.269 162 I CB 1.055 39.059 38.000 0.006 0.000 1.418 162 I HN 0.253 nan 8.210 nan 0.000 0.485 163 E N 3.315 123.543 120.200 0.046 0.000 2.014 163 E HA -0.021 4.329 4.350 0.001 0.000 0.190 163 E C 0.342 176.970 176.600 0.047 0.000 0.980 163 E CA 0.962 57.390 56.400 0.047 0.000 0.807 163 E CB 0.282 30.010 29.700 0.046 0.000 0.770 163 E HN 0.696 nan 8.360 nan 0.000 0.451 164 S N -1.359 114.369 115.700 0.048 0.000 2.550 164 S HA 0.527 4.997 4.470 0.001 0.000 0.270 164 S C -1.479 173.204 174.600 0.138 0.000 1.145 164 S CA -0.945 57.298 58.200 0.072 0.000 0.852 164 S CB 1.136 64.360 63.200 0.039 0.000 1.119 164 S HN 0.076 nan 8.310 nan 0.000 0.465 165 F N 2.861 122.805 119.950 -0.011 0.000 2.513 165 F HA 0.651 5.178 4.527 0.000 0.000 0.358 165 F C -0.104 175.724 175.800 0.048 0.000 1.118 165 F CA 0.037 58.042 58.000 0.007 0.000 1.037 165 F CB 1.331 40.334 39.000 0.005 0.000 1.276 165 F HN 1.012 nan 8.300 nan 0.000 0.446 166 T N 2.125 116.457 114.554 -0.370 0.000 2.907 166 T HA 0.939 5.290 4.350 0.001 0.000 0.290 166 T C -0.952 173.468 174.700 -0.467 0.000 1.066 166 T CA -0.855 61.042 62.100 -0.338 0.000 1.012 166 T CB 1.788 70.560 68.868 -0.159 0.000 1.184 166 T HN 0.828 nan 8.240 nan 0.000 0.522 167 A N 0.980 123.545 122.820 -0.426 0.000 2.371 167 A HA 0.686 5.006 4.320 0.001 0.000 0.311 167 A C -0.366 177.019 177.584 -0.332 0.000 1.068 167 A CA -0.856 50.828 52.037 -0.588 0.000 0.744 167 A CB 1.563 19.957 19.000 -1.010 0.000 1.239 167 A HN 0.908 nan 8.150 nan 0.000 0.435 168 V N 4.630 124.393 119.914 -0.251 0.000 2.364 168 V HA 0.045 4.166 4.120 0.001 0.000 0.252 168 V C 1.859 177.881 176.094 -0.119 0.000 1.075 168 V CA 0.578 62.806 62.300 -0.120 0.000 1.033 168 V CB 0.007 31.810 31.823 -0.033 0.000 1.116 168 V HN 1.031 nan 8.190 nan 0.000 0.488 169 V N 2.525 122.378 119.914 -0.101 0.000 2.370 169 V HA -0.189 3.931 4.120 0.001 0.000 0.252 169 V C 1.303 177.377 176.094 -0.033 0.000 1.068 169 V CA 1.559 63.817 62.300 -0.070 0.000 1.061 169 V CB -0.504 31.291 31.823 -0.046 0.000 0.656 169 V HN 0.667 nan 8.190 nan 0.000 0.455 170 K N 3.247 123.637 120.400 -0.017 0.000 2.310 170 K HA 0.363 4.683 4.320 0.001 0.000 0.290 170 K C -2.240 174.372 176.600 0.020 0.000 1.077 170 K CA -2.221 54.068 56.287 0.004 0.000 0.922 170 K CB 0.639 33.143 32.500 0.008 0.000 1.057 170 K HN 0.436 nan 8.250 nan 0.000 0.479 171 P HA 0.105 nan 4.420 nan 0.000 0.274 171 P C -1.208 176.135 177.300 0.072 0.000 1.237 171 P CA -0.565 62.568 63.100 0.055 0.000 0.793 171 P CB 1.221 32.947 31.700 0.044 0.000 0.977 172 A N 2.711 125.601 122.820 0.117 0.000 2.366 172 A HA 0.327 4.647 4.320 0.001 0.000 0.322 172 A C -0.105 177.627 177.584 0.248 0.000 1.397 172 A CA -0.537 51.598 52.037 0.164 0.000 0.984 172 A CB -0.742 18.352 19.000 0.157 0.000 1.149 172 A HN 0.437 nan 8.150 nan 0.000 0.540 173 N N 2.167 120.958 118.700 0.151 0.000 2.438 173 N HA 0.745 5.485 4.740 0.001 0.000 0.282 173 N C -0.691 174.902 175.510 0.139 0.000 1.037 173 N CA 0.000 53.073 53.050 0.038 0.000 0.942 173 N CB 1.097 39.572 38.487 -0.020 0.000 1.136 173 N HN 0.603 nan 8.380 nan 0.000 0.481 174 F N -1.394 118.544 119.950 -0.021 0.000 2.741 174 F HA 0.789 5.316 4.527 0.000 0.000 0.313 174 F C -1.093 174.692 175.800 -0.023 0.000 1.153 174 F CA -1.626 56.359 58.000 -0.024 0.000 0.931 174 F CB 0.680 39.661 39.000 -0.031 0.000 1.335 174 F HN 0.357 nan 8.300 nan 0.000 0.460 175 A N 1.830 124.741 122.820 0.152 0.000 2.309 175 A HA 0.780 5.100 4.320 0.001 0.000 0.298 175 A C -1.575 176.112 177.584 0.173 0.000 1.165 175 A CA -0.580 51.495 52.037 0.063 0.000 0.821 175 A CB 1.156 20.189 19.000 0.054 0.000 1.102 175 A HN 1.181 nan 8.150 nan 0.000 0.500 176 L N 1.258 122.523 121.223 0.071 0.000 2.528 176 L HA 0.425 4.765 4.340 0.001 0.000 0.267 176 L C -0.032 176.860 176.870 0.037 0.000 0.961 176 L CA 0.149 55.054 54.840 0.109 0.000 0.866 176 L CB 0.848 43.014 42.059 0.180 0.000 1.248 176 L HN 0.966 nan 8.230 nan 0.000 0.404 177 E N 3.799 124.020 120.200 0.034 0.000 2.228 177 E HA -0.270 4.081 4.350 0.001 0.000 0.213 177 E C -0.349 176.251 176.600 0.001 0.000 1.282 177 E CA 0.986 57.395 56.400 0.014 0.000 0.707 177 E CB -0.746 28.961 29.700 0.011 0.000 1.150 177 E HN 0.887 nan 8.360 nan 0.000 0.362 178 D N -1.011 119.390 120.400 0.002 0.000 3.012 178 D HA -0.213 4.428 4.640 0.001 0.000 0.222 178 D C -0.179 176.108 176.300 -0.021 0.000 1.167 178 D CA 1.209 55.204 54.000 -0.008 0.000 0.854 178 D CB -0.080 40.716 40.800 -0.007 0.000 1.107 178 D HN 0.294 nan 8.370 nan 0.000 0.421 179 R N -0.188 120.293 120.500 -0.032 0.000 2.740 179 R HA 0.449 4.789 4.340 0.001 0.000 0.273 179 R C -0.466 175.777 176.300 -0.095 0.000 0.998 179 R CA -0.931 55.136 56.100 -0.055 0.000 0.900 179 R CB 1.575 31.842 30.300 -0.054 0.000 1.223 179 R HN 0.038 nan 8.270 nan 0.000 0.466 180 L N 1.213 122.367 121.223 -0.115 0.000 2.380 180 L HA 0.289 4.629 4.340 0.001 0.000 0.273 180 L C -0.369 176.340 176.870 -0.268 0.000 1.138 180 L CA 0.496 55.228 54.840 -0.180 0.000 0.832 180 L CB 0.631 42.609 42.059 -0.134 0.000 1.124 180 L HN 0.559 nan 8.230 nan 0.000 0.454 181 E N 2.019 121.920 120.200 -0.498 0.000 2.224 181 E HA 0.392 4.742 4.350 0.001 0.000 0.265 181 E C -1.461 174.747 176.600 -0.654 0.000 0.878 181 E CA -0.285 55.736 56.400 -0.632 0.000 0.759 181 E CB 1.656 30.833 29.700 -0.872 0.000 1.164 181 E HN 0.572 nan 8.360 nan 0.000 0.414 182 S N 3.899 119.409 115.700 -0.317 0.000 2.448 182 S HA 0.340 4.810 4.470 0.001 0.000 0.320 182 S C -0.957 173.616 174.600 -0.044 0.000 1.071 182 S CA -0.677 57.433 58.200 -0.151 0.000 1.113 182 S CB 0.176 63.324 63.200 -0.087 0.000 0.972 182 S HN 0.424 nan 8.310 nan 0.000 0.465 183 K N 5.506 125.952 120.400 0.076 0.000 2.244 183 K HA 0.568 4.888 4.320 0.001 0.000 0.260 183 K C -1.301 175.408 176.600 0.182 0.000 0.951 183 K CA -0.680 55.711 56.287 0.173 0.000 0.826 183 K CB 0.827 33.512 32.500 0.308 0.000 1.108 183 K HN 0.566 nan 8.250 nan 0.000 0.433 184 L N 2.767 124.119 121.223 0.215 0.000 2.334 184 L HA 0.332 4.672 4.340 0.001 0.000 0.276 184 L C -0.761 176.308 176.870 0.331 0.000 1.014 184 L CA -0.899 54.068 54.840 0.211 0.000 0.815 184 L CB 1.815 43.987 42.059 0.189 0.000 1.268 184 L HN 0.735 nan 8.230 nan 0.000 0.428 185 D N 2.022 122.543 120.400 0.202 0.000 2.460 185 D HA 0.216 4.856 4.640 0.001 0.000 0.232 185 D C -1.197 175.091 176.300 -0.020 0.000 1.079 185 D CA -0.179 53.930 54.000 0.181 0.000 0.864 185 D CB 0.445 41.412 40.800 0.278 0.000 1.048 185 D HN 0.126 nan 8.370 nan 0.000 0.523 186 Y N 2.089 122.391 120.300 0.003 0.000 2.327 186 Y HA 0.283 4.834 4.550 0.001 0.000 0.336 186 Y C 0.542 176.416 175.900 -0.043 0.000 1.035 186 Y CA -0.360 57.708 58.100 -0.052 0.000 1.165 186 Y CB 1.204 39.726 38.460 0.105 0.000 1.181 186 Y HN 0.148 nan 8.280 nan 0.000 0.494 187 Q N 4.199 123.965 119.800 -0.057 0.000 2.341 187 Q HA 0.375 4.716 4.340 0.001 0.000 0.268 187 Q C -1.460 174.562 176.000 0.036 0.000 1.013 187 Q CA -1.078 54.658 55.803 -0.110 0.000 0.798 187 Q CB 2.380 31.010 28.738 -0.180 0.000 1.253 187 Q HN 0.485 nan 8.270 nan 0.000 0.457 188 L N 3.130 124.381 121.223 0.047 0.000 2.259 188 L HA 0.351 4.691 4.340 0.001 0.000 0.288 188 L C -0.694 176.093 176.870 -0.139 0.000 1.051 188 L CA -0.026 54.841 54.840 0.044 0.000 0.824 188 L CB 0.658 42.638 42.059 -0.131 0.000 1.206 188 L HN 0.476 nan 8.230 nan 0.000 0.429 189 R N 6.005 126.466 120.500 -0.066 0.000 2.221 189 R HA 0.674 5.015 4.340 0.001 0.000 0.327 189 R C -0.615 175.655 176.300 -0.050 0.000 1.033 189 R CA -0.260 55.798 56.100 -0.070 0.000 0.887 189 R CB 0.759 31.044 30.300 -0.026 0.000 1.057 189 R HN 0.785 nan 8.270 nan 0.000 0.455 190 I N -0.950 119.589 120.570 -0.052 0.000 2.934 190 I HA 0.667 4.837 4.170 0.001 0.000 0.306 190 I C -0.819 175.427 176.117 0.216 0.000 1.110 190 I CA -0.892 60.433 61.300 0.041 0.000 1.019 190 I CB 2.650 40.570 38.000 -0.133 0.000 1.227 190 I HN 0.520 nan 8.210 nan 0.000 0.434 191 S N 2.322 118.241 115.700 0.365 0.000 2.575 191 S HA 0.524 4.994 4.470 0.001 0.000 0.278 191 S C -0.681 174.097 174.600 0.297 0.000 1.139 191 S CA -0.936 57.473 58.200 0.349 0.000 0.954 191 S CB 1.843 65.165 63.200 0.203 0.000 1.054 191 S HN 0.925 nan 8.310 nan 0.000 0.483 192 R N 1.491 121.987 120.500 -0.008 0.000 2.537 192 R HA 0.107 4.447 4.340 0.001 0.000 0.280 192 R C -0.295 175.862 176.300 -0.237 0.000 1.058 192 R CA 0.048 55.790 56.100 -0.597 0.000 1.057 192 R CB 0.331 30.112 30.300 -0.866 0.000 0.973 192 R HN 0.756 nan 8.270 nan 0.000 0.438 193 Q N 4.612 124.243 119.800 -0.282 0.000 2.553 193 Q HA 0.014 4.354 4.340 0.001 0.000 0.221 193 Q C -0.110 175.819 176.000 -0.119 0.000 1.219 193 Q CA -0.209 55.485 55.803 -0.182 0.000 0.955 193 Q CB 0.315 28.984 28.738 -0.116 0.000 1.399 193 Q HN 0.697 nan 8.270 nan 0.000 0.551 194 Y N -0.390 119.876 120.300 -0.056 0.000 2.574 194 Y HA -0.154 4.397 4.550 0.001 0.000 0.294 194 Y C 1.395 177.362 175.900 0.111 0.000 1.142 194 Y CA 0.003 58.043 58.100 -0.100 0.000 1.314 194 Y CB -0.436 37.814 38.460 -0.351 0.000 0.991 194 Y HN 0.518 nan 8.280 nan 0.000 0.555 195 F N 2.787 122.590 119.950 -0.244 0.000 2.039 195 F HA -0.420 4.108 4.527 0.001 0.000 0.296 195 F C 2.758 178.565 175.800 0.012 0.000 1.119 195 F CA 3.159 61.094 58.000 -0.108 0.000 1.211 195 F CB -0.894 37.997 39.000 -0.180 0.000 0.956 195 F HN 0.231 nan 8.300 nan 0.000 0.496 196 S N -0.879 114.817 115.700 -0.006 0.000 2.402 196 S HA -0.308 4.162 4.470 0.001 0.000 0.233 196 S C 1.856 176.291 174.600 -0.276 0.000 1.030 196 S CA 1.525 59.621 58.200 -0.173 0.000 1.003 196 S CB -1.618 61.518 63.200 -0.106 0.000 0.813 196 S HN 0.613 nan 8.310 nan 0.000 0.477 197 Y N 1.721 121.913 120.300 -0.180 0.000 2.274 197 Y HA 0.005 4.555 4.550 0.001 0.000 0.290 197 Y C 2.248 178.034 175.900 -0.190 0.000 1.145 197 Y CA 0.971 58.962 58.100 -0.183 0.000 1.203 197 Y CB -0.608 37.699 38.460 -0.255 0.000 0.984 197 Y HN 0.254 nan 8.280 nan 0.000 0.533 198 I N 0.667 121.193 120.570 -0.073 0.000 2.076 198 I HA -0.244 3.926 4.170 0.001 0.000 0.237 198 I C -0.403 175.586 176.117 -0.214 0.000 1.059 198 I CA 1.355 62.574 61.300 -0.136 0.000 1.317 198 I CB -1.524 36.386 38.000 -0.151 0.000 1.037 198 I HN 0.101 nan 8.210 nan 0.000 0.398 199 P HA -0.043 nan 4.420 nan 0.000 0.231 199 P C 0.736 177.944 177.300 -0.153 0.000 1.168 199 P CA 1.345 64.325 63.100 -0.200 0.000 0.779 199 P CB -0.053 31.536 31.700 -0.185 0.000 0.844 200 N N -0.547 118.060 118.700 -0.155 0.000 2.387 200 N HA 0.092 4.833 4.740 0.001 0.000 0.176 200 N C 1.713 177.174 175.510 -0.080 0.000 1.022 200 N CA 0.842 53.835 53.050 -0.096 0.000 0.883 200 N CB 0.259 38.673 38.487 -0.122 0.000 1.019 200 N HN 0.241 nan 8.380 nan 0.000 0.435 201 I N -0.274 120.206 120.570 -0.149 0.000 3.739 201 I HA 0.132 4.302 4.170 0.001 0.000 0.272 201 I C 1.790 177.682 176.117 -0.375 0.000 1.167 201 I CA -0.008 61.156 61.300 -0.225 0.000 1.386 201 I CB 0.403 38.397 38.000 -0.011 0.000 1.490 201 I HN -0.161 nan 8.210 nan 0.000 0.452 202 I N 0.979 121.410 120.570 -0.233 0.000 2.058 202 I HA -0.303 3.867 4.170 0.001 0.000 0.235 202 I C 2.367 178.256 176.117 -0.381 0.000 1.053 202 I CA 1.836 62.997 61.300 -0.232 0.000 1.313 202 I CB -0.487 37.454 38.000 -0.098 0.000 1.039 202 I HN 0.132 nan 8.210 nan 0.000 0.396 203 L N 0.215 121.175 121.223 -0.437 0.000 2.012 203 L HA -0.150 4.191 4.340 0.001 0.000 0.210 203 L C -0.226 176.058 176.870 -0.977 0.000 1.073 203 L CA 1.604 55.994 54.840 -0.749 0.000 0.748 203 L CB -2.229 39.398 42.059 -0.721 0.000 0.891 203 L HN 0.193 nan 8.230 nan 0.000 0.431 204 P HA -0.234 nan 4.420 nan 0.000 0.215 204 P C 1.877 178.879 177.300 -0.497 0.000 1.157 204 P CA 1.665 64.518 63.100 -0.413 0.000 0.874 204 P CB -0.032 31.473 31.700 -0.325 0.000 0.790 205 M N -1.389 117.767 119.600 -0.740 0.000 2.149 205 M HA -0.156 4.325 4.480 0.001 0.000 0.261 205 M C 1.837 177.858 176.300 -0.464 0.000 1.064 205 M CA 1.801 56.758 55.300 -0.570 0.000 1.102 205 M CB -0.523 31.769 32.600 -0.513 0.000 1.369 205 M HN -0.131 nan 8.290 nan 0.000 0.408 206 L N -1.027 119.837 121.223 -0.598 0.000 2.072 206 L HA -0.167 4.173 4.340 0.001 0.000 0.205 206 L C 2.249 178.500 176.870 -1.031 0.000 1.079 206 L CA 0.781 55.082 54.840 -0.900 0.000 0.752 206 L CB -0.730 40.877 42.059 -0.754 0.000 0.906 206 L HN 0.207 nan 8.230 nan 0.000 0.436 207 F N 0.886 120.500 119.950 -0.559 0.000 2.095 207 F HA -0.236 4.291 4.527 0.001 0.000 0.298 207 F C 2.494 178.118 175.800 -0.294 0.000 1.104 207 F CA 1.456 59.269 58.000 -0.312 0.000 1.232 207 F CB -1.122 37.792 39.000 -0.144 0.000 0.987 207 F HN 0.082 nan 8.300 nan 0.000 0.475 208 I N -1.920 118.615 120.570 -0.060 0.000 2.361 208 I HA -0.184 3.986 4.170 0.001 0.000 0.251 208 I C 2.256 178.278 176.117 -0.159 0.000 1.133 208 I CA 1.306 62.583 61.300 -0.038 0.000 1.413 208 I CB -0.847 37.198 38.000 0.074 0.000 1.073 208 I HN 0.122 nan 8.210 nan 0.000 0.424 209 L N 0.319 121.279 121.223 -0.438 0.000 2.072 209 L HA -0.024 4.316 4.340 0.001 0.000 0.205 209 L C 2.196 178.461 176.870 -1.008 0.000 1.079 209 L CA 1.772 56.123 54.840 -0.816 0.000 0.752 209 L CB -0.646 40.735 42.059 -1.129 0.000 0.906 209 L HN 0.099 nan 8.230 nan 0.000 0.436 210 F N -0.087 119.411 119.950 -0.753 0.000 2.186 210 F HA -0.123 4.404 4.527 0.001 0.000 0.299 210 F C 2.426 178.056 175.800 -0.283 0.000 1.090 210 F CA 0.948 58.600 58.000 -0.578 0.000 1.307 210 F CB -1.097 37.750 39.000 -0.255 0.000 1.019 210 F HN 0.044 nan 8.300 nan 0.000 0.489 211 I N 0.027 120.570 120.570 -0.046 0.000 2.208 211 I HA -0.347 3.823 4.170 0.001 0.000 0.245 211 I C 2.651 178.743 176.117 -0.043 0.000 1.097 211 I CA 1.688 62.974 61.300 -0.025 0.000 1.363 211 I CB -0.547 37.439 38.000 -0.023 0.000 1.051 211 I HN 0.200 nan 8.210 nan 0.000 0.413 212 S N 0.318 115.942 115.700 -0.126 0.000 2.383 212 S HA -0.214 4.256 4.470 0.001 0.000 0.229 212 S C 1.661 176.204 174.600 -0.096 0.000 1.030 212 S CA 0.878 59.010 58.200 -0.113 0.000 1.002 212 S CB -0.626 62.466 63.200 -0.179 0.000 0.829 212 S HN 0.488 nan 8.310 nan 0.000 0.467 213 W N 2.942 124.138 121.300 -0.173 0.000 2.825 213 W HA 0.169 4.829 4.660 0.001 0.000 0.243 213 W C 2.659 179.168 176.519 -0.016 0.000 1.293 213 W CA 0.690 57.911 57.345 -0.208 0.000 1.403 213 W CB -1.813 27.799 29.460 0.253 0.000 1.134 213 W HN 0.654 nan 8.180 nan 0.000 0.666 214 T N -2.329 112.347 114.554 0.202 0.000 2.962 214 T HA 0.007 4.357 4.350 0.001 0.000 0.270 214 T C 1.942 176.751 174.700 0.182 0.000 1.088 214 T CA 1.247 63.499 62.100 0.253 0.000 1.127 214 T CB -0.310 68.618 68.868 0.100 0.000 0.883 214 T HN 0.004 nan 8.240 nan 0.000 0.493 215 A N 0.595 123.356 122.820 -0.098 0.000 2.178 215 A HA 0.186 4.506 4.320 0.001 0.000 0.218 215 A C 1.563 179.036 177.584 -0.185 0.000 1.157 215 A CA 0.644 52.572 52.037 -0.181 0.000 0.689 215 A CB -1.046 17.775 19.000 -0.298 0.000 0.787 215 A HN 0.565 nan 8.150 nan 0.000 0.465 216 F N -2.405 117.556 119.950 0.019 0.000 2.780 216 F HA 0.058 4.585 4.527 0.001 0.000 0.299 216 F C 1.206 176.753 175.800 -0.422 0.000 1.146 216 F CA -0.321 57.499 58.000 -0.300 0.000 1.428 216 F CB -0.175 38.469 39.000 -0.594 0.000 1.115 216 F HN 0.450 nan 8.300 nan 0.000 0.583 217 W N 0.015 121.381 121.300 0.110 0.000 2.506 217 W HA 0.398 5.058 4.660 0.001 0.000 0.394 217 W C 0.297 176.842 176.519 0.043 0.000 0.920 217 W CA -0.173 57.216 57.345 0.074 0.000 2.221 217 W CB 0.445 29.943 29.460 0.064 0.000 1.197 217 W HN -0.201 nan 8.180 nan 0.000 0.627 218 S N -0.139 115.662 115.700 0.168 0.000 2.548 218 S HA 0.371 4.841 4.470 0.001 0.000 0.276 218 S C 0.729 175.380 174.600 0.085 0.000 1.129 218 S CA -0.211 58.057 58.200 0.113 0.000 0.931 218 S CB 1.454 64.708 63.200 0.089 0.000 1.068 218 S HN 0.069 nan 8.310 nan 0.000 0.480 219 T N 0.522 115.125 114.554 0.083 0.000 3.060 219 T HA 0.204 4.555 4.350 0.001 0.000 0.249 219 T C 0.850 175.617 174.700 0.112 0.000 1.079 219 T CA 0.050 62.200 62.100 0.084 0.000 1.013 219 T CB 0.027 68.933 68.868 0.065 0.000 0.975 219 T HN 0.505 nan 8.240 nan 0.000 0.518 220 S N 1.297 117.058 115.700 0.101 0.000 2.405 220 S HA 0.195 4.666 4.470 0.001 0.000 0.291 220 S C 0.796 175.477 174.600 0.135 0.000 1.137 220 S CA -0.831 57.433 58.200 0.106 0.000 1.061 220 S CB -0.137 63.100 63.200 0.062 0.000 1.001 220 S HN 0.374 nan 8.310 nan 0.000 0.507 221 Y N 5.473 125.795 120.300 0.036 0.000 2.128 221 Y HA -0.166 4.385 4.550 0.001 0.000 0.284 221 Y C 2.182 178.045 175.900 -0.062 0.000 1.154 221 Y CA 2.455 60.539 58.100 -0.027 0.000 1.149 221 Y CB -0.293 38.077 38.460 -0.151 0.000 0.976 221 Y HN 0.810 nan 8.280 nan 0.000 0.505 222 E N 0.308 120.447 120.200 -0.102 0.000 2.118 222 E HA -0.220 4.131 4.350 0.001 0.000 0.195 222 E C 2.319 178.831 176.600 -0.146 0.000 0.992 222 E CA 1.374 57.663 56.400 -0.183 0.000 0.804 222 E CB -1.126 28.529 29.700 -0.075 0.000 0.741 222 E HN 0.534 nan 8.360 nan 0.000 0.458 223 A N 1.853 124.630 122.820 -0.072 0.000 1.897 223 A HA -0.135 4.185 4.320 0.001 0.000 0.215 223 A C 1.997 179.538 177.584 -0.072 0.000 1.181 223 A CA 1.302 53.307 52.037 -0.053 0.000 0.620 223 A CB -0.393 18.599 19.000 -0.014 0.000 0.821 223 A HN 0.142 nan 8.150 nan 0.000 0.443 224 N N 0.416 119.072 118.700 -0.074 0.000 2.058 224 N HA -0.127 4.614 4.740 0.001 0.000 0.191 224 N C 1.696 177.127 175.510 -0.131 0.000 1.037 224 N CA 1.547 54.548 53.050 -0.081 0.000 0.848 224 N CB -0.876 37.595 38.487 -0.026 0.000 1.021 224 N HN 0.193 nan 8.380 nan 0.000 0.422 225 V N 1.385 121.146 119.914 -0.254 0.000 2.282 225 V HA -0.277 3.843 4.120 0.001 0.000 0.249 225 V C 2.177 178.179 176.094 -0.153 0.000 1.057 225 V CA 2.026 64.160 62.300 -0.277 0.000 1.032 225 V CB -0.936 30.579 31.823 -0.513 0.000 0.645 225 V HN 0.404 nan 8.190 nan 0.000 0.447 226 T N -0.021 114.453 114.554 -0.133 0.000 2.674 226 T HA -0.174 4.176 4.350 0.001 0.000 0.265 226 T C 1.861 176.530 174.700 -0.051 0.000 1.039 226 T CA 1.730 63.781 62.100 -0.081 0.000 1.150 226 T CB -0.326 68.499 68.868 -0.071 0.000 0.864 226 T HN 0.285 nan 8.240 nan 0.000 0.427 227 L N 0.673 121.866 121.223 -0.050 0.000 1.971 227 L HA -0.155 4.185 4.340 0.001 0.000 0.215 227 L C 2.682 179.554 176.870 0.003 0.000 1.072 227 L CA 1.333 56.156 54.840 -0.028 0.000 0.758 227 L CB -0.600 41.434 42.059 -0.042 0.000 0.889 227 L HN 0.164 nan 8.230 nan 0.000 0.433 228 V N -1.352 118.563 119.914 0.002 0.000 2.307 228 V HA -0.225 3.895 4.120 0.001 0.000 0.245 228 V C 2.311 178.464 176.094 0.097 0.000 1.045 228 V CA 1.411 63.762 62.300 0.086 0.000 1.024 228 V CB -0.318 31.544 31.823 0.065 0.000 0.651 228 V HN 0.196 nan 8.190 nan 0.000 0.449 229 V N 0.012 119.939 119.914 0.021 0.000 2.261 229 V HA -0.248 3.872 4.120 0.001 0.000 0.246 229 V C 2.631 178.711 176.094 -0.024 0.000 1.047 229 V CA 2.362 64.660 62.300 -0.002 0.000 1.015 229 V CB -0.743 31.067 31.823 -0.022 0.000 0.642 229 V HN 0.541 nan 8.190 nan 0.000 0.446 230 S N 0.588 116.276 115.700 -0.020 0.000 2.369 230 S HA -0.287 4.184 4.470 0.001 0.000 0.225 230 S C 2.212 176.799 174.600 -0.023 0.000 1.043 230 S CA 2.441 60.628 58.200 -0.022 0.000 1.074 230 S CB -0.743 62.447 63.200 -0.015 0.000 0.962 230 S HN 0.884 nan 8.310 nan 0.000 0.433 231 T N 1.271 115.833 114.554 0.013 0.000 2.759 231 T HA -0.102 4.248 4.350 0.001 0.000 0.269 231 T C 1.766 176.377 174.700 -0.148 0.000 1.042 231 T CA 1.377 63.504 62.100 0.045 0.000 1.140 231 T CB -0.676 68.298 68.868 0.176 0.000 0.864 231 T HN 0.217 nan 8.240 nan 0.000 0.455 232 L N 0.804 121.812 121.223 -0.357 0.000 2.042 232 L HA 0.132 4.472 4.340 0.001 0.000 0.210 232 L C 2.353 179.041 176.870 -0.304 0.000 1.076 232 L CA 1.351 55.751 54.840 -0.732 0.000 0.749 232 L CB -0.736 41.054 42.059 -0.448 0.000 0.893 232 L HN 0.313 nan 8.230 nan 0.000 0.432 233 I N -0.433 120.051 120.570 -0.142 0.000 2.226 233 I HA -0.286 3.884 4.170 0.001 0.000 0.245 233 I C 2.544 178.615 176.117 -0.076 0.000 1.100 233 I CA 1.268 62.523 61.300 -0.076 0.000 1.374 233 I CB -0.468 37.502 38.000 -0.050 0.000 1.057 233 I HN 0.375 nan 8.210 nan 0.000 0.413 234 A N -0.404 122.381 122.820 -0.058 0.000 1.972 234 A HA -0.302 4.018 4.320 0.001 0.000 0.219 234 A C 2.134 179.748 177.584 0.050 0.000 1.169 234 A CA 2.003 54.027 52.037 -0.023 0.000 0.635 234 A CB -0.922 18.113 19.000 0.058 0.000 0.810 234 A HN 0.549 nan 8.150 nan 0.000 0.446 235 H N -0.249 118.766 119.070 -0.091 0.000 2.357 235 H HA 0.002 4.558 4.556 0.001 0.000 0.301 235 H C 1.693 176.971 175.328 -0.083 0.000 1.082 235 H CA 1.880 57.868 56.048 -0.099 0.000 1.342 235 H CB -0.235 29.285 29.762 -0.404 0.000 1.389 235 H HN 0.417 nan 8.280 nan 0.000 0.511 236 I N 0.351 120.855 120.570 -0.111 0.000 2.208 236 I HA -0.294 3.876 4.170 0.001 0.000 0.245 236 I C 2.719 178.791 176.117 -0.074 0.000 1.097 236 I CA 1.133 62.423 61.300 -0.018 0.000 1.363 236 I CB -0.479 37.559 38.000 0.064 0.000 1.051 236 I HN 0.445 nan 8.210 nan 0.000 0.413 237 A N 0.624 123.365 122.820 -0.132 0.000 1.883 237 A HA -0.224 4.096 4.320 0.001 0.000 0.217 237 A C 2.115 179.545 177.584 -0.257 0.000 1.186 237 A CA 1.724 53.628 52.037 -0.221 0.000 0.624 237 A CB -1.021 17.779 19.000 -0.333 0.000 0.822 237 A HN 0.327 nan 8.150 nan 0.000 0.444 238 F N 0.354 120.209 119.950 -0.159 0.000 2.113 238 F HA -0.154 4.373 4.527 0.001 0.000 0.297 238 F C 2.334 178.035 175.800 -0.165 0.000 1.103 238 F CA 1.522 59.425 58.000 -0.162 0.000 1.248 238 F CB -0.704 38.184 39.000 -0.187 0.000 0.999 238 F HN 0.328 nan 8.300 nan 0.000 0.475 239 N N 1.241 119.891 118.700 -0.084 0.000 2.036 239 N HA -0.226 4.514 4.740 0.001 0.000 0.195 239 N C 1.829 177.346 175.510 0.013 0.000 1.037 239 N CA 1.944 54.970 53.050 -0.040 0.000 0.855 239 N CB -0.584 37.908 38.487 0.009 0.000 1.033 239 N HN 0.314 nan 8.380 nan 0.000 0.423 240 I N -0.011 120.555 120.570 -0.006 0.000 2.163 240 I HA -0.276 3.895 4.170 0.001 0.000 0.243 240 I C 2.265 178.371 176.117 -0.017 0.000 1.085 240 I CA 0.813 62.104 61.300 -0.014 0.000 1.347 240 I CB -0.362 37.621 38.000 -0.029 0.000 1.044 240 I HN 0.212 nan 8.210 nan 0.000 0.408 241 L N 0.509 121.718 121.223 -0.024 0.000 2.012 241 L HA -0.180 4.160 4.340 0.001 0.000 0.210 241 L C 2.408 179.302 176.870 0.040 0.000 1.073 241 L CA 1.826 56.664 54.840 -0.004 0.000 0.748 241 L CB -0.552 41.499 42.059 -0.012 0.000 0.891 241 L HN -0.019 nan 8.230 nan 0.000 0.431 242 V N 0.851 120.808 119.914 0.072 0.000 2.261 242 V HA -0.315 3.805 4.120 0.001 0.000 0.246 242 V C 2.641 178.743 176.094 0.013 0.000 1.047 242 V CA 2.086 64.442 62.300 0.094 0.000 1.015 242 V CB -0.978 30.917 31.823 0.121 0.000 0.642 242 V HN 0.764 nan 8.190 nan 0.000 0.446 243 E N 1.085 121.278 120.200 -0.013 0.000 2.265 243 E HA -0.238 4.112 4.350 0.001 0.000 0.196 243 E C 1.956 178.512 176.600 -0.074 0.000 0.996 243 E CA 1.735 58.099 56.400 -0.061 0.000 0.832 243 E CB -0.566 29.109 29.700 -0.041 0.000 0.756 243 E HN 0.737 nan 8.360 nan 0.000 0.491 244 T N -1.038 113.491 114.554 -0.042 0.000 2.904 244 T HA -0.047 4.303 4.350 0.001 0.000 0.267 244 T C 1.686 176.361 174.700 -0.041 0.000 1.059 244 T CA 0.922 62.999 62.100 -0.039 0.000 1.137 244 T CB -0.239 68.615 68.868 -0.023 0.000 0.879 244 T HN 0.045 nan 8.240 nan 0.000 0.467 245 N N 0.827 119.510 118.700 -0.028 0.000 2.515 245 N HA 0.249 4.989 4.740 0.001 0.000 0.185 245 N C 0.012 175.459 175.510 -0.106 0.000 1.109 245 N CA 0.250 53.296 53.050 -0.007 0.000 0.903 245 N CB -0.030 38.507 38.487 0.084 0.000 0.969 245 N HN 0.501 nan 8.380 nan 0.000 0.450 246 L N 0.947 122.033 121.223 -0.228 0.000 2.341 246 L HA 0.498 4.838 4.340 0.001 0.000 0.267 246 L C -2.306 174.322 176.870 -0.404 0.000 1.009 246 L CA -1.910 52.652 54.840 -0.464 0.000 0.819 246 L CB 2.551 44.237 42.059 -0.621 0.000 1.323 246 L HN -0.163 nan 8.230 nan 0.000 0.425 247 P HA 0.182 nan 4.420 nan 0.000 0.278 247 P C -1.380 175.728 177.300 -0.320 0.000 1.258 247 P CA -0.707 62.197 63.100 -0.326 0.000 0.811 247 P CB 0.727 32.282 31.700 -0.242 0.000 1.063 248 K N 0.841 121.119 120.400 -0.204 0.000 2.315 248 K HA 0.222 4.542 4.320 0.001 0.000 0.291 248 K C 0.405 176.878 176.600 -0.212 0.000 1.074 248 K CA 0.014 56.188 56.287 -0.187 0.000 0.936 248 K CB -0.300 32.125 32.500 -0.124 0.000 1.049 248 K HN 0.493 nan 8.250 nan 0.000 0.471 249 T N 0.028 114.392 114.554 -0.318 0.000 2.882 249 T HA 0.275 4.625 4.350 0.001 0.000 0.287 249 T C -1.329 173.130 174.700 -0.401 0.000 0.992 249 T CA -1.715 60.083 62.100 -0.504 0.000 1.076 249 T CB 1.356 69.608 68.868 -1.026 0.000 0.961 249 T HN 0.343 nan 8.240 nan 0.000 0.490 250 P HA 0.139 nan 4.420 nan 0.000 0.245 250 P C -0.523 176.781 177.300 0.007 0.000 1.212 250 P CA 0.071 63.122 63.100 -0.082 0.000 0.774 250 P CB -0.384 31.331 31.700 0.025 0.000 0.999 251 Y N -2.752 117.576 120.300 0.046 0.000 2.598 251 Y HA 0.744 5.295 4.550 0.001 0.000 0.340 251 Y C 0.065 176.020 175.900 0.092 0.000 1.038 251 Y CA -2.402 55.735 58.100 0.062 0.000 1.100 251 Y CB 0.409 38.914 38.460 0.074 0.000 1.281 251 Y HN -0.373 nan 8.280 nan 0.000 0.488 252 M N 2.917 122.728 119.600 0.351 0.000 2.180 252 M HA 0.334 4.815 4.480 0.001 0.000 0.358 252 M C -0.049 176.581 176.300 0.551 0.000 1.233 252 M CA -0.030 55.468 55.300 0.329 0.000 1.114 252 M CB 0.941 33.724 32.600 0.306 0.000 1.594 252 M HN 0.933 nan 8.290 nan 0.000 0.467 253 T N 1.805 116.586 114.554 0.379 0.000 2.927 253 T HA 0.261 4.611 4.350 0.001 0.000 0.281 253 T C 0.829 175.548 174.700 0.030 0.000 0.998 253 T CA -0.442 61.887 62.100 0.382 0.000 1.019 253 T CB 0.510 69.556 68.868 0.296 0.000 1.061 253 T HN 0.719 nan 8.240 nan 0.000 0.518 254 Y N 1.527 121.604 120.300 -0.373 0.000 2.097 254 Y HA -0.149 4.402 4.550 0.001 0.000 0.282 254 Y C 2.718 178.449 175.900 -0.282 0.000 1.152 254 Y CA 2.303 59.881 58.100 -0.869 0.000 1.136 254 Y CB -0.814 37.359 38.460 -0.477 0.000 0.975 254 Y HN 0.773 nan 8.280 nan 0.000 0.498 255 T N -0.072 114.391 114.554 -0.151 0.000 2.684 255 T HA -0.180 4.170 4.350 0.001 0.000 0.267 255 T C 1.942 176.613 174.700 -0.048 0.000 1.036 255 T CA 1.389 63.428 62.100 -0.103 0.000 1.148 255 T CB -1.130 67.826 68.868 0.145 0.000 0.863 255 T HN 0.648 nan 8.240 nan 0.000 0.436 256 G N 1.322 110.131 108.800 0.015 0.000 2.476 256 G HA2 -0.144 3.816 3.960 0.001 0.000 0.218 256 G HA3 -0.144 3.816 3.960 0.001 0.000 0.218 256 G C 1.842 176.819 174.900 0.128 0.000 1.164 256 G CA 1.119 46.263 45.100 0.074 0.000 0.768 256 G HN 0.597 nan 8.290 nan 0.000 0.560 257 A N 1.061 123.917 122.820 0.060 0.000 1.865 257 A HA -0.047 4.273 4.320 0.001 0.000 0.217 257 A C 2.383 180.059 177.584 0.154 0.000 1.191 257 A CA 1.757 53.880 52.037 0.142 0.000 0.623 257 A CB -0.386 18.664 19.000 0.084 0.000 0.826 257 A HN 0.284 nan 8.150 nan 0.000 0.444 258 I N 0.561 121.102 120.570 -0.048 0.000 2.091 258 I HA -0.275 3.895 4.170 0.001 0.000 0.239 258 I C 2.538 178.742 176.117 0.145 0.000 1.061 258 I CA 1.438 62.720 61.300 -0.030 0.000 1.317 258 I CB -1.467 36.402 38.000 -0.217 0.000 1.031 258 I HN 0.315 nan 8.210 nan 0.000 0.401 259 I N 0.222 120.903 120.570 0.184 0.000 2.151 259 I HA -0.356 3.815 4.170 0.001 0.000 0.243 259 I C 2.716 179.144 176.117 0.518 0.000 1.080 259 I CA 1.887 63.392 61.300 0.341 0.000 1.339 259 I CB -0.816 37.337 38.000 0.255 0.000 1.039 259 I HN 0.143 nan 8.210 nan 0.000 0.409 260 F N 1.310 121.475 119.950 0.359 0.000 2.113 260 F HA -0.257 4.271 4.527 0.001 0.000 0.297 260 F C 2.770 178.817 175.800 0.411 0.000 1.103 260 F CA 1.667 59.911 58.000 0.406 0.000 1.248 260 F CB -0.158 38.977 39.000 0.226 0.000 0.999 260 F HN -0.106 nan 8.300 nan 0.000 0.475 261 M N 0.322 120.066 119.600 0.241 0.000 2.080 261 M HA -0.250 4.230 4.480 0.001 0.000 0.260 261 M C 2.151 178.655 176.300 0.340 0.000 1.068 261 M CA 2.081 57.530 55.300 0.248 0.000 1.109 261 M CB -0.531 32.262 32.600 0.322 0.000 1.342 261 M HN 0.307 nan 8.290 nan 0.000 0.405 262 I N -0.376 120.349 120.570 0.259 0.000 2.248 262 I HA -0.351 3.819 4.170 0.001 0.000 0.248 262 I C 2.023 178.235 176.117 0.159 0.000 1.107 262 I CA 1.574 62.951 61.300 0.128 0.000 1.373 262 I CB -0.603 37.319 38.000 -0.129 0.000 1.055 262 I HN 0.305 nan 8.210 nan 0.000 0.418 263 Y N 0.682 121.023 120.300 0.068 0.000 2.128 263 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 263 Y C 2.396 178.404 175.900 0.180 0.000 1.154 263 Y CA 1.601 59.762 58.100 0.102 0.000 1.149 263 Y CB -0.563 37.855 38.460 -0.071 0.000 0.976 263 Y HN 0.074 nan 8.280 nan 0.000 0.505 264 L N -1.797 119.550 121.223 0.207 0.000 2.043 264 L HA -0.267 4.073 4.340 0.001 0.000 0.212 264 L C 2.161 179.189 176.870 0.263 0.000 1.075 264 L CA 1.441 56.384 54.840 0.173 0.000 0.752 264 L CB -0.832 41.242 42.059 0.025 0.000 0.891 264 L HN 0.153 nan 8.230 nan 0.000 0.432 265 F N -1.345 118.741 119.950 0.226 0.000 2.134 265 F HA -0.260 4.268 4.527 0.001 0.000 0.299 265 F C 2.355 178.357 175.800 0.337 0.000 1.097 265 F CA 1.453 59.630 58.000 0.294 0.000 1.264 265 F CB -0.502 38.670 39.000 0.286 0.000 1.001 265 F HN -0.061 nan 8.300 nan 0.000 0.479 266 Y N -1.744 118.809 120.300 0.422 0.000 2.200 266 Y HA -0.222 4.328 4.550 0.001 0.000 0.290 266 Y C 2.270 178.345 175.900 0.292 0.000 1.137 266 Y CA 1.313 59.585 58.100 0.286 0.000 1.163 266 Y CB -0.875 37.667 38.460 0.136 0.000 0.988 266 Y HN 0.027 nan 8.280 nan 0.000 0.518 267 F N -0.145 120.009 119.950 0.339 0.000 2.075 267 F HA -0.238 4.289 4.527 0.001 0.000 0.297 267 F C 2.220 178.149 175.800 0.214 0.000 1.113 267 F CA 1.498 59.637 58.000 0.232 0.000 1.218 267 F CB -0.718 38.383 39.000 0.169 0.000 0.984 267 F HN -0.210 nan 8.300 nan 0.000 0.472 268 V N 0.437 120.518 119.914 0.278 0.000 2.343 268 V HA -0.321 3.800 4.120 0.001 0.000 0.247 268 V C 2.707 179.008 176.094 0.345 0.000 1.051 268 V CA 1.769 64.200 62.300 0.218 0.000 1.036 268 V CB -1.674 30.223 31.823 0.122 0.000 0.654 268 V HN 0.482 nan 8.190 nan 0.000 0.451 269 A N -0.286 122.818 122.820 0.473 0.000 1.908 269 A HA -0.172 4.149 4.320 0.001 0.000 0.218 269 A C 2.428 180.091 177.584 0.131 0.000 1.181 269 A CA 2.116 54.327 52.037 0.290 0.000 0.627 269 A CB -0.719 18.391 19.000 0.183 0.000 0.818 269 A HN 0.326 nan 8.150 nan 0.000 0.445 270 V N 0.767 120.728 119.914 0.079 0.000 2.287 270 V HA -0.271 3.849 4.120 0.001 0.000 0.248 270 V C 2.479 178.558 176.094 -0.025 0.000 1.053 270 V CA 1.913 64.214 62.300 0.001 0.000 1.027 270 V CB -0.644 31.143 31.823 -0.059 0.000 0.646 270 V HN 0.534 nan 8.190 nan 0.000 0.447 271 I N -0.045 120.453 120.570 -0.120 0.000 2.118 271 I HA -0.245 3.925 4.170 0.001 0.000 0.241 271 I C 2.624 178.758 176.117 0.028 0.000 1.070 271 I CA 1.854 63.100 61.300 -0.091 0.000 1.327 271 I CB -1.489 36.440 38.000 -0.118 0.000 1.034 271 I HN 0.439 nan 8.210 nan 0.000 0.405 272 E N 1.506 121.768 120.200 0.104 0.000 2.049 272 E HA -0.203 4.147 4.350 0.001 0.000 0.198 272 E C 2.381 179.060 176.600 0.132 0.000 1.007 272 E CA 1.717 58.203 56.400 0.143 0.000 0.809 272 E CB -0.297 29.555 29.700 0.252 0.000 0.749 272 E HN 0.268 nan 8.360 nan 0.000 0.450 273 V N 0.941 120.939 119.914 0.140 0.000 2.324 273 V HA -0.292 3.829 4.120 0.001 0.000 0.250 273 V C 2.527 178.769 176.094 0.247 0.000 1.060 273 V CA 2.299 64.707 62.300 0.180 0.000 1.042 273 V CB -0.802 31.101 31.823 0.134 0.000 0.650 273 V HN 0.358 nan 8.190 nan 0.000 0.450 274 T N -0.518 114.152 114.554 0.194 0.000 2.737 274 T HA -0.154 4.196 4.350 0.001 0.000 0.265 274 T C 1.924 176.664 174.700 0.067 0.000 1.038 274 T CA 1.621 63.794 62.100 0.122 0.000 1.144 274 T CB -0.248 68.672 68.868 0.087 0.000 0.866 274 T HN 0.274 nan 8.240 nan 0.000 0.434 275 V N 1.769 121.718 119.914 0.058 0.000 2.255 275 V HA -0.257 3.863 4.120 0.001 0.000 0.247 275 V C 2.733 178.876 176.094 0.082 0.000 1.051 275 V CA 2.046 64.378 62.300 0.054 0.000 1.018 275 V CB -0.764 31.076 31.823 0.028 0.000 0.641 275 V HN 0.519 nan 8.190 nan 0.000 0.445 276 Q N -0.297 119.548 119.800 0.075 0.000 2.045 276 Q HA -0.346 3.994 4.340 0.001 0.000 0.206 276 Q C 2.279 178.302 176.000 0.038 0.000 0.991 276 Q CA 2.768 58.608 55.803 0.062 0.000 0.851 276 Q CB -0.341 28.448 28.738 0.086 0.000 0.911 276 Q HN 0.865 nan 8.270 nan 0.000 0.418 277 H N -0.842 118.179 119.070 -0.082 0.000 2.321 277 H HA -0.194 4.362 4.556 0.001 0.000 0.300 277 H C 1.852 177.088 175.328 -0.154 0.000 1.087 277 H CA 2.170 58.090 56.048 -0.214 0.000 1.319 277 H CB -0.670 28.668 29.762 -0.707 0.000 1.379 277 H HN 0.435 nan 8.280 nan 0.000 0.501 278 Y N 0.608 120.760 120.300 -0.248 0.000 2.081 278 Y HA -0.290 4.260 4.550 0.001 0.000 0.280 278 Y C 2.339 178.112 175.900 -0.212 0.000 1.163 278 Y CA 2.147 60.112 58.100 -0.226 0.000 1.135 278 Y CB -0.391 38.011 38.460 -0.096 0.000 0.970 278 Y HN 0.230 nan 8.280 nan 0.000 0.498 279 L N 0.169 121.388 121.223 -0.007 0.000 2.012 279 L HA -0.276 4.065 4.340 0.001 0.000 0.210 279 L C 2.567 179.346 176.870 -0.152 0.000 1.073 279 L CA 2.042 56.848 54.840 -0.056 0.000 0.748 279 L CB -0.670 41.396 42.059 0.010 0.000 0.891 279 L HN 0.186 nan 8.230 nan 0.000 0.431 280 K N 0.152 120.451 120.400 -0.169 0.000 2.032 280 K HA -0.187 4.133 4.320 0.001 0.000 0.209 280 K C 1.986 178.445 176.600 -0.236 0.000 1.048 280 K CA 1.681 57.865 56.287 -0.172 0.000 0.927 280 K CB -0.143 32.270 32.500 -0.145 0.000 0.712 280 K HN 0.038 nan 8.250 nan 0.000 0.441 281 V N 1.455 121.136 119.914 -0.389 0.000 2.343 281 V HA -0.192 3.928 4.120 0.001 0.000 0.247 281 V C 1.924 177.838 176.094 -0.300 0.000 1.051 281 V CA 1.919 63.995 62.300 -0.374 0.000 1.036 281 V CB -0.403 31.105 31.823 -0.523 0.000 0.654 281 V HN 0.423 nan 8.190 nan 0.000 0.451 282 E N -0.225 119.765 120.200 -0.350 0.000 2.485 282 E HA 0.004 4.354 4.350 0.001 0.000 0.194 282 E C 0.593 177.093 176.600 -0.167 0.000 1.098 282 E CA 0.289 56.517 56.400 -0.286 0.000 0.878 282 E CB -0.064 29.420 29.700 -0.359 0.000 0.939 282 E HN 0.573 nan 8.360 nan 0.000 0.503 283 S N 0.802 116.415 115.700 -0.146 0.000 3.581 283 S HA -0.222 4.248 4.470 0.001 0.000 0.354 283 S C 0.043 174.598 174.600 -0.074 0.000 1.059 283 S CA 1.105 59.247 58.200 -0.097 0.000 1.060 283 S CB -1.306 61.847 63.200 -0.079 0.000 0.908 283 S HN 0.616 nan 8.310 nan 0.000 0.475 284 Q N -2.243 117.512 119.800 -0.075 0.000 3.075 284 Q HA 0.379 4.720 4.340 0.001 0.000 0.318 284 Q C -2.860 173.115 176.000 -0.042 0.000 0.907 284 Q CA -1.832 53.942 55.803 -0.049 0.000 0.882 284 Q CB 0.868 29.584 28.738 -0.037 0.000 1.386 284 Q HN 0.174 nan 8.270 nan 0.000 0.408 285 P HA -0.025 nan 4.420 nan 0.000 0.234 285 P C 0.998 178.284 177.300 -0.024 0.000 1.167 285 P CA 1.052 64.133 63.100 -0.032 0.000 0.763 285 P CB 0.325 32.008 31.700 -0.029 0.000 0.835 286 A N 0.063 122.870 122.820 -0.023 0.000 1.930 286 A HA -0.098 4.223 4.320 0.001 0.000 0.215 286 A C 2.240 179.812 177.584 -0.021 0.000 1.176 286 A CA 0.836 52.861 52.037 -0.020 0.000 0.632 286 A CB -0.554 18.435 19.000 -0.018 0.000 0.819 286 A HN 0.011 nan 8.150 nan 0.000 0.445 287 R N -0.259 120.230 120.500 -0.018 0.000 2.066 287 R HA -0.048 4.292 4.340 0.001 0.000 0.232 287 R C 2.509 178.798 176.300 -0.017 0.000 1.131 287 R CA 1.263 57.354 56.100 -0.016 0.000 0.955 287 R CB -0.751 29.544 30.300 -0.008 0.000 0.851 287 R HN 0.483 nan 8.270 nan 0.000 0.432 288 A N 1.714 124.526 122.820 -0.014 0.000 1.892 288 A HA -0.170 4.150 4.320 0.001 0.000 0.218 288 A C 2.456 180.027 177.584 -0.020 0.000 1.188 288 A CA 2.041 54.072 52.037 -0.010 0.000 0.631 288 A CB -0.690 18.304 19.000 -0.010 0.000 0.822 288 A HN 0.397 nan 8.150 nan 0.000 0.447 289 A N 0.151 122.955 122.820 -0.026 0.000 1.902 289 A HA -0.108 4.212 4.320 0.001 0.000 0.217 289 A C 2.508 180.059 177.584 -0.055 0.000 1.181 289 A CA 2.500 54.515 52.037 -0.037 0.000 0.623 289 A CB -0.949 18.035 19.000 -0.028 0.000 0.818 289 A HN 0.983 nan 8.150 nan 0.000 0.443 290 S N -0.191 115.481 115.700 -0.047 0.000 2.387 290 S HA -0.030 4.440 4.470 0.001 0.000 0.226 290 S C 1.846 176.402 174.600 -0.073 0.000 1.026 290 S CA 1.130 59.296 58.200 -0.057 0.000 0.972 290 S CB -0.676 62.498 63.200 -0.043 0.000 0.814 290 S HN 0.453 nan 8.310 nan 0.000 0.477 291 I N 2.252 122.786 120.570 -0.060 0.000 2.179 291 I HA -0.190 3.980 4.170 0.001 0.000 0.242 291 I C 2.771 178.823 176.117 -0.108 0.000 1.088 291 I CA 1.650 62.911 61.300 -0.065 0.000 1.357 291 I CB -0.945 37.037 38.000 -0.030 0.000 1.051 291 I HN 0.325 nan 8.210 nan 0.000 0.409 292 T N 0.295 114.787 114.554 -0.102 0.000 2.684 292 T HA -0.192 4.159 4.350 0.001 0.000 0.267 292 T C 2.016 176.546 174.700 -0.282 0.000 1.036 292 T CA 1.255 63.263 62.100 -0.152 0.000 1.148 292 T CB -0.325 68.491 68.868 -0.087 0.000 0.863 292 T HN 0.278 nan 8.240 nan 0.000 0.436 293 R N 0.842 121.209 120.500 -0.222 0.000 2.105 293 R HA -0.047 4.294 4.340 0.001 0.000 0.239 293 R C 2.808 178.970 176.300 -0.230 0.000 1.135 293 R CA 1.343 57.306 56.100 -0.229 0.000 0.967 293 R CB -0.502 29.717 30.300 -0.135 0.000 0.861 293 R HN 0.409 nan 8.270 nan 0.000 0.442 294 A N 0.511 123.215 122.820 -0.195 0.000 1.873 294 A HA -0.137 4.184 4.320 0.001 0.000 0.215 294 A C 2.226 179.664 177.584 -0.244 0.000 1.186 294 A CA 1.688 53.621 52.037 -0.174 0.000 0.616 294 A CB -0.520 18.402 19.000 -0.130 0.000 0.823 294 A HN 0.240 nan 8.150 nan 0.000 0.442 295 S N -0.161 115.331 115.700 -0.347 0.000 2.374 295 S HA -0.235 4.235 4.470 0.001 0.000 0.227 295 S C 1.986 176.124 174.600 -0.770 0.000 1.037 295 S CA 1.650 59.523 58.200 -0.546 0.000 1.024 295 S CB -0.401 62.231 63.200 -0.947 0.000 0.861 295 S HN 0.600 nan 8.310 nan 0.000 0.456 296 R N 0.200 120.260 120.500 -0.732 0.000 2.117 296 R HA -0.081 4.259 4.340 0.001 0.000 0.243 296 R C 1.917 178.104 176.300 -0.189 0.000 1.143 296 R CA 1.541 57.305 56.100 -0.559 0.000 0.968 296 R CB -0.378 29.539 30.300 -0.637 0.000 0.863 296 R HN 0.429 nan 8.270 nan 0.000 0.444 297 I N -0.734 119.734 120.570 -0.169 0.000 2.729 297 I HA -0.013 4.157 4.170 0.001 0.000 0.256 297 I C 2.421 178.482 176.117 -0.093 0.000 1.115 297 I CA 0.545 61.802 61.300 -0.073 0.000 1.446 297 I CB -0.217 37.750 38.000 -0.055 0.000 1.176 297 I HN 0.072 nan 8.210 nan 0.000 0.446 298 A N 1.186 123.921 122.820 -0.142 0.000 1.859 298 A HA -0.253 4.067 4.320 0.001 0.000 0.217 298 A C 2.179 179.650 177.584 -0.188 0.000 1.198 298 A CA 1.810 53.749 52.037 -0.162 0.000 0.629 298 A CB -1.287 17.590 19.000 -0.205 0.000 0.830 298 A HN 0.311 nan 8.150 nan 0.000 0.446 299 F N 0.344 120.041 119.950 -0.420 0.000 2.043 299 F HA -0.167 4.361 4.527 0.001 0.000 0.297 299 F C -0.097 175.441 175.800 -0.438 0.000 1.118 299 F CA 2.642 60.330 58.000 -0.519 0.000 1.202 299 F CB -1.369 37.013 39.000 -1.030 0.000 0.965 299 F HN 0.223 nan 8.300 nan 0.000 0.482 300 P HA -0.115 nan 4.420 nan 0.000 0.216 300 P C 1.916 179.345 177.300 0.215 0.000 1.153 300 P CA 1.252 64.394 63.100 0.070 0.000 0.848 300 P CB -0.054 31.719 31.700 0.122 0.000 0.787 301 V N -0.137 119.838 119.914 0.102 0.000 2.261 301 V HA -0.207 3.913 4.120 0.001 0.000 0.246 301 V C 2.488 178.659 176.094 0.127 0.000 1.047 301 V CA 1.922 64.278 62.300 0.093 0.000 1.015 301 V CB -1.207 30.633 31.823 0.029 0.000 0.642 301 V HN -0.056 nan 8.190 nan 0.000 0.446 302 V N -0.793 119.193 119.914 0.119 0.000 2.490 302 V HA -0.268 3.852 4.120 0.001 0.000 0.250 302 V C 2.082 178.410 176.094 0.391 0.000 1.061 302 V CA 2.305 64.700 62.300 0.157 0.000 1.064 302 V CB -0.806 31.015 31.823 -0.004 0.000 0.670 302 V HN 0.563 nan 8.190 nan 0.000 0.461 303 F N 0.026 120.213 119.950 0.396 0.000 2.075 303 F HA -0.167 4.360 4.527 0.001 0.000 0.297 303 F C 2.258 178.178 175.800 0.201 0.000 1.113 303 F CA 1.710 59.886 58.000 0.293 0.000 1.218 303 F CB -0.090 39.063 39.000 0.254 0.000 0.984 303 F HN 0.050 nan 8.300 nan 0.000 0.472 304 L N 0.455 121.798 121.223 0.200 0.000 2.046 304 L HA -0.202 4.138 4.340 0.001 0.000 0.208 304 L C 2.156 179.042 176.870 0.026 0.000 1.077 304 L CA 1.694 56.585 54.840 0.084 0.000 0.747 304 L CB -0.910 41.245 42.059 0.161 0.000 0.896 304 L HN 0.302 nan 8.230 nan 0.000 0.432 305 L N 0.028 121.291 121.223 0.066 0.000 1.994 305 L HA -0.186 4.154 4.340 0.001 0.000 0.208 305 L C 2.934 179.835 176.870 0.050 0.000 1.071 305 L CA 1.469 56.340 54.840 0.052 0.000 0.745 305 L CB -0.997 41.095 42.059 0.055 0.000 0.892 305 L HN 0.328 nan 8.230 nan 0.000 0.431 306 A N 0.372 123.233 122.820 0.069 0.000 1.917 306 A HA -0.287 4.034 4.320 0.001 0.000 0.219 306 A C 1.982 179.588 177.584 0.036 0.000 1.182 306 A CA 2.472 54.562 52.037 0.088 0.000 0.633 306 A CB -0.843 18.265 19.000 0.179 0.000 0.819 306 A HN 0.477 nan 8.150 nan 0.000 0.448 307 N N -0.383 118.254 118.700 -0.104 0.000 2.120 307 N HA -0.081 4.659 4.740 0.001 0.000 0.188 307 N C 1.542 177.088 175.510 0.061 0.000 1.024 307 N CA 1.606 54.600 53.050 -0.093 0.000 0.852 307 N CB -0.355 37.967 38.487 -0.276 0.000 1.003 307 N HN 0.552 nan 8.380 nan 0.000 0.424 308 I N 0.541 121.141 120.570 0.051 0.000 2.127 308 I HA -0.279 3.891 4.170 0.001 0.000 0.241 308 I C 1.800 178.021 176.117 0.173 0.000 1.075 308 I CA 1.071 62.427 61.300 0.092 0.000 1.334 308 I CB -0.315 37.716 38.000 0.051 0.000 1.040 308 I HN 0.145 nan 8.210 nan 0.000 0.405 309 I N 0.289 120.953 120.570 0.155 0.000 2.151 309 I HA -0.348 3.822 4.170 0.001 0.000 0.243 309 I C 2.488 178.798 176.117 0.322 0.000 1.080 309 I CA 1.637 63.063 61.300 0.211 0.000 1.339 309 I CB -0.415 37.677 38.000 0.154 0.000 1.039 309 I HN 0.223 nan 8.210 nan 0.000 0.409 310 L N 0.249 121.663 121.223 0.319 0.000 2.017 310 L HA -0.211 4.130 4.340 0.001 0.000 0.208 310 L C 2.871 180.092 176.870 0.584 0.000 1.073 310 L CA 1.450 56.571 54.840 0.468 0.000 0.745 310 L CB -0.722 41.577 42.059 0.399 0.000 0.894 310 L HN 0.273 nan 8.230 nan 0.000 0.432 311 A N -0.335 122.764 122.820 0.464 0.000 1.940 311 A HA -0.285 4.035 4.320 0.001 0.000 0.219 311 A C 2.154 179.948 177.584 0.350 0.000 1.176 311 A CA 1.615 53.873 52.037 0.368 0.000 0.631 311 A CB -0.826 18.267 19.000 0.154 0.000 0.814 311 A HN 0.425 nan 8.150 nan 0.000 0.446 312 F N 0.541 120.606 119.950 0.190 0.000 2.051 312 F HA -0.137 4.390 4.527 0.001 0.000 0.296 312 F C 1.976 177.846 175.800 0.116 0.000 1.122 312 F CA 1.846 59.922 58.000 0.127 0.000 1.201 312 F CB -0.232 38.817 39.000 0.081 0.000 0.978 312 F HN 0.125 nan 8.300 nan 0.000 0.472 313 L N -0.918 120.355 121.223 0.083 0.000 2.127 313 L HA -0.247 4.093 4.340 0.001 0.000 0.211 313 L C 2.175 178.867 176.870 -0.297 0.000 1.089 313 L CA 1.405 56.180 54.840 -0.109 0.000 0.757 313 L CB -0.728 41.350 42.059 0.033 0.000 0.899 313 L HN 0.210 nan 8.230 nan 0.000 0.434 314 F N -1.995 117.870 119.950 -0.141 0.000 2.619 314 F HA 0.136 4.663 4.527 0.001 0.000 0.293 314 F C 0.848 176.215 175.800 -0.721 0.000 1.119 314 F CA 0.057 57.817 58.000 -0.400 0.000 1.445 314 F CB 0.293 39.035 39.000 -0.430 0.000 1.119 314 F HN -0.174 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.869 119.950 -0.135 0.000 2.286 315 F HA 0.000 4.527 4.527 0.001 0.000 0.279 315 F CA 0.000 57.895 58.000 -0.175 0.000 1.383 315 F CB 0.000 38.875 39.000 -0.208 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574