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 2qan_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 Q N 0.940 120.763 119.800 0.038 0.000 3.240 2 Q HA 0.784 5.124 4.340 0.000 0.000 0.302 2 Q C -0.524 175.491 176.000 0.026 0.000 0.991 2 Q CA -0.909 54.911 55.803 0.028 0.000 0.728 2 Q CB 0.261 29.011 28.738 0.019 0.000 2.946 2 Q HN 0.681 nan 8.270 nan 0.000 0.348 3 K N -0.309 120.093 120.400 0.003 0.000 6.865 3 K HA -0.081 4.239 4.320 0.000 0.000 0.761 3 K C -0.879 175.707 176.600 -0.024 0.000 2.274 3 K CA 0.152 56.423 56.287 -0.026 0.000 1.700 3 K CB -1.163 31.328 32.500 -0.015 0.000 1.937 3 K HN 0.362 nan 8.250 nan 0.000 0.307 4 V N 3.332 123.217 119.914 -0.049 0.000 2.881 4 V HA 0.086 4.206 4.120 0.000 0.000 0.303 4 V C 0.390 176.470 176.094 -0.023 0.000 1.070 4 V CA -0.146 62.143 62.300 -0.018 0.000 1.074 4 V CB 1.042 32.847 31.823 -0.030 0.000 1.012 4 V HN 0.645 nan 8.190 nan 0.000 0.482 5 H N 7.785 126.811 119.070 -0.073 0.000 2.975 5 H HA 0.212 4.768 4.556 0.000 0.000 0.303 5 H C -1.487 173.766 175.328 -0.126 0.000 1.023 5 H CA -0.761 55.219 56.048 -0.114 0.000 1.473 5 H CB 1.320 31.070 29.762 -0.021 0.000 1.498 5 H HN 0.566 nan 8.280 nan 0.000 0.549 6 P HA -0.213 nan 4.420 nan 0.000 0.211 6 P C 1.077 178.456 177.300 0.131 0.000 1.179 6 P CA 1.506 64.616 63.100 0.016 0.000 0.910 6 P CB 0.311 31.986 31.700 -0.042 0.000 0.785 7 N N -0.156 118.719 118.700 0.292 0.000 2.272 7 N HA -0.114 4.627 4.740 0.000 0.000 0.185 7 N C 1.978 177.471 175.510 -0.029 0.000 1.014 7 N CA 1.717 54.855 53.050 0.147 0.000 0.870 7 N CB -0.836 37.784 38.487 0.222 0.000 0.975 7 N HN 0.164 nan 8.380 nan 0.000 0.433 8 G N -0.383 108.412 108.800 -0.008 0.000 2.411 8 G HA2 -0.119 3.841 3.960 0.000 0.000 0.213 8 G HA3 -0.119 3.841 3.960 0.000 0.000 0.213 8 G C 1.268 176.110 174.900 -0.096 0.000 1.166 8 G CA 0.216 45.225 45.100 -0.152 0.000 0.802 8 G HN 0.343 nan 8.290 nan 0.000 0.533 9 I N 0.171 120.721 120.570 -0.033 0.000 3.444 9 I HA 0.194 4.364 4.170 0.000 0.000 0.287 9 I C 1.933 178.011 176.117 -0.065 0.000 1.302 9 I CA 0.183 61.457 61.300 -0.044 0.000 1.368 9 I CB 0.004 37.983 38.000 -0.034 0.000 1.048 9 I HN 0.007 nan 8.210 nan 0.000 0.487 10 R N -1.031 119.414 120.500 -0.091 0.000 2.508 10 R HA 0.288 4.628 4.340 0.000 0.000 0.300 10 R C 1.619 177.786 176.300 -0.222 0.000 0.970 10 R CA -0.121 55.914 56.100 -0.110 0.000 1.102 10 R CB 0.134 30.398 30.300 -0.060 0.000 1.246 10 R HN 0.282 nan 8.270 nan 0.000 0.539 11 L N 0.067 121.082 121.223 -0.346 0.000 2.351 11 L HA -0.143 4.197 4.340 0.000 0.000 0.220 11 L C 2.027 178.445 176.870 -0.753 0.000 1.127 11 L CA 1.526 55.924 54.840 -0.736 0.000 0.786 11 L CB -0.280 41.232 42.059 -0.912 0.000 0.914 11 L HN 0.378 nan 8.230 nan 0.000 0.443 12 G N -0.017 108.582 108.800 -0.335 0.000 2.437 12 G HA2 0.056 4.016 3.960 0.000 0.000 0.212 12 G HA3 0.056 4.016 3.960 0.000 0.000 0.212 12 G C 0.798 175.650 174.900 -0.080 0.000 1.174 12 G CA 0.306 45.322 45.100 -0.140 0.000 0.811 12 G HN 0.187 nan 8.290 nan 0.000 0.537 13 I N -1.705 118.818 120.570 -0.080 0.000 3.002 13 I HA 0.522 4.692 4.170 0.000 0.000 0.310 13 I C 1.397 177.484 176.117 -0.049 0.000 1.087 13 I CA -0.512 60.764 61.300 -0.041 0.000 1.017 13 I CB 1.319 39.310 38.000 -0.014 0.000 1.226 13 I HN 0.862 nan 8.210 nan 0.000 0.443 14 V N -0.274 119.624 119.914 -0.027 0.000 1.811 14 V HA -0.298 3.822 4.120 0.000 0.000 0.070 14 V C -0.171 175.900 176.094 -0.039 0.000 0.464 14 V CA 2.401 64.687 62.300 -0.023 0.000 1.436 14 V CB -2.441 29.376 31.823 -0.009 0.000 1.695 14 V HN 1.072 nan 8.190 nan 0.000 0.836 15 K N 1.597 121.953 120.400 -0.072 0.000 2.601 15 K HA 0.714 5.034 4.320 0.000 0.000 0.249 15 K C -2.582 173.931 176.600 -0.145 0.000 0.966 15 K CA -1.286 54.941 56.287 -0.101 0.000 0.827 15 K CB 2.503 34.929 32.500 -0.124 0.000 1.178 15 K HN 0.457 nan 8.250 nan 0.000 0.437 16 P HA 0.200 nan 4.420 nan 0.000 0.279 16 P C -0.355 176.926 177.300 -0.032 0.000 1.252 16 P CA -0.591 62.500 63.100 -0.015 0.000 0.811 16 P CB 0.734 32.460 31.700 0.044 0.000 1.035 17 W N 1.501 122.798 121.300 -0.005 0.000 2.161 17 W HA 0.070 4.730 4.660 0.000 0.000 0.344 17 W C 0.868 177.385 176.519 -0.002 0.000 1.262 17 W CA 0.233 57.569 57.345 -0.015 0.000 1.270 17 W CB 0.302 29.740 29.460 -0.036 0.000 1.126 17 W HN 0.419 nan 8.180 nan 0.000 0.598 18 N N 0.355 119.226 118.700 0.284 0.000 2.280 18 N HA 0.003 4.743 4.740 0.000 0.000 0.192 18 N C -0.798 174.842 175.510 0.216 0.000 1.109 18 N CA 0.347 53.505 53.050 0.179 0.000 0.855 18 N CB 0.370 38.928 38.487 0.120 0.000 0.974 18 N HN 0.032 nan 8.380 nan 0.000 0.482 19 S N -0.619 115.222 115.700 0.235 0.000 2.592 19 S HA 0.050 4.520 4.470 0.000 0.000 0.151 19 S C -0.709 173.847 174.600 -0.074 0.000 1.280 19 S CA -0.725 57.621 58.200 0.244 0.000 1.187 19 S CB 0.725 64.148 63.200 0.371 0.000 1.471 19 S HN 0.106 nan 8.310 nan 0.000 0.409 20 T N 4.583 119.173 114.554 0.061 0.000 2.794 20 T HA 0.563 4.913 4.350 0.000 0.000 0.304 20 T C -0.705 174.033 174.700 0.063 0.000 0.973 20 T CA -0.246 61.806 62.100 -0.080 0.000 0.972 20 T CB -0.183 68.718 68.868 0.055 0.000 0.952 20 T HN 0.639 nan 8.240 nan 0.000 0.509 21 W N 4.101 125.385 121.300 -0.027 0.000 3.707 21 W HA 0.438 5.098 4.660 0.000 0.000 0.294 21 W C -1.937 174.607 176.519 0.043 0.000 1.248 21 W CA -2.074 55.278 57.345 0.012 0.000 1.217 21 W CB 0.107 29.552 29.460 -0.026 0.000 1.306 21 W HN 0.428 nan 8.180 nan 0.000 0.532 22 F N 2.843 122.915 119.950 0.203 0.000 2.378 22 F HA 0.691 5.218 4.527 0.000 0.000 0.319 22 F C -0.018 175.980 175.800 0.329 0.000 1.155 22 F CA 0.611 58.705 58.000 0.155 0.000 1.157 22 F CB 1.228 40.284 39.000 0.093 0.000 1.252 22 F HN 0.634 nan 8.300 nan 0.000 0.550 23 A N 3.350 125.798 122.820 -0.619 0.000 2.594 23 A HA 0.363 4.683 4.320 0.000 0.000 0.301 23 A C -1.590 175.787 177.584 -0.345 0.000 1.022 23 A CA -0.997 50.942 52.037 -0.164 0.000 0.738 23 A CB 0.426 19.582 19.000 0.260 0.000 1.263 23 A HN 0.781 nan 8.150 nan 0.000 0.409 24 N N 0.237 118.874 118.700 -0.105 0.000 2.493 24 N HA 0.467 5.207 4.740 0.000 0.000 0.275 24 N C 1.391 176.920 175.510 0.033 0.000 1.186 24 N CA 0.324 53.338 53.050 -0.060 0.000 0.978 24 N CB 0.787 39.302 38.487 0.046 0.000 1.184 24 N HN 0.625 nan 8.380 nan 0.000 0.487 25 T N 0.490 115.023 114.554 -0.034 0.000 2.684 25 T HA -0.335 4.015 4.350 0.000 0.000 0.267 25 T C 1.635 176.370 174.700 0.058 0.000 1.032 25 T CA 2.002 64.088 62.100 -0.025 0.000 1.155 25 T CB -0.394 68.442 68.868 -0.055 0.000 0.857 25 T HN 0.653 nan 8.240 nan 0.000 0.457 26 K N 1.963 122.394 120.400 0.051 0.000 1.987 26 K HA -0.208 4.112 4.320 0.000 0.000 0.216 26 K C 1.954 178.598 176.600 0.074 0.000 1.051 26 K CA 2.039 58.358 56.287 0.054 0.000 0.942 26 K CB -0.358 32.167 32.500 0.042 0.000 0.722 26 K HN 0.405 nan 8.250 nan 0.000 0.444 27 E N -0.122 120.127 120.200 0.082 0.000 2.479 27 E HA 0.058 4.408 4.350 0.000 0.000 0.193 27 E C 1.556 178.217 176.600 0.102 0.000 1.049 27 E CA -0.026 56.414 56.400 0.067 0.000 0.870 27 E CB -0.438 29.280 29.700 0.029 0.000 0.944 27 E HN 0.385 nan 8.360 nan 0.000 0.492 28 F N 2.072 122.035 119.950 0.021 0.000 2.161 28 F HA -0.195 4.332 4.527 0.000 0.000 0.300 28 F C 2.203 178.058 175.800 0.093 0.000 1.089 28 F CA 1.538 59.584 58.000 0.077 0.000 1.282 28 F CB -0.215 38.778 39.000 -0.012 0.000 1.010 28 F HN 0.143 nan 8.300 nan 0.000 0.485 29 A N 0.568 123.559 122.820 0.285 0.000 1.851 29 A HA -0.275 4.045 4.320 0.000 0.000 0.216 29 A C 1.756 179.384 177.584 0.073 0.000 1.195 29 A CA 2.304 54.451 52.037 0.184 0.000 0.622 29 A CB -1.286 17.792 19.000 0.129 0.000 0.831 29 A HN 0.518 nan 8.150 nan 0.000 0.444 30 D N -0.458 119.964 120.400 0.037 0.000 2.178 30 D HA -0.113 4.527 4.640 0.000 0.000 0.202 30 D C 1.633 177.894 176.300 -0.065 0.000 0.974 30 D CA 1.171 55.169 54.000 -0.004 0.000 0.841 30 D CB -0.385 40.410 40.800 -0.010 0.000 0.953 30 D HN 0.487 nan 8.370 nan 0.000 0.478 31 N N -0.099 118.527 118.700 -0.124 0.000 2.205 31 N HA -0.083 4.657 4.740 0.000 0.000 0.186 31 N C 1.470 176.801 175.510 -0.299 0.000 1.015 31 N CA 0.621 53.478 53.050 -0.321 0.000 0.862 31 N CB -0.034 38.179 38.487 -0.456 0.000 0.986 31 N HN 0.186 nan 8.380 nan 0.000 0.429 32 L N -0.436 120.736 121.223 -0.085 0.000 2.131 32 L HA -0.094 4.246 4.340 0.000 0.000 0.206 32 L C 1.850 178.759 176.870 0.065 0.000 1.087 32 L CA 0.784 55.649 54.840 0.042 0.000 0.767 32 L CB -0.315 41.786 42.059 0.071 0.000 0.917 32 L HN 0.166 nan 8.230 nan 0.000 0.441 33 D N -0.134 120.297 120.400 0.052 0.000 2.106 33 D HA -0.226 4.414 4.640 0.000 0.000 0.191 33 D C 2.324 178.701 176.300 0.130 0.000 0.997 33 D CA 1.853 55.925 54.000 0.120 0.000 0.834 33 D CB 0.058 40.904 40.800 0.077 0.000 0.956 33 D HN 0.306 nan 8.370 nan 0.000 0.448 34 S N -0.321 115.386 115.700 0.011 0.000 2.356 34 S HA -0.195 4.275 4.470 0.000 0.000 0.223 34 S C 1.841 176.429 174.600 -0.020 0.000 1.032 34 S CA 1.647 59.827 58.200 -0.034 0.000 1.005 34 S CB -0.639 62.491 63.200 -0.115 0.000 0.867 34 S HN 0.143 nan 8.310 nan 0.000 0.449 35 D N 0.457 120.834 120.400 -0.039 0.000 2.172 35 D HA -0.091 4.549 4.640 0.000 0.000 0.196 35 D C 1.441 177.821 176.300 0.134 0.000 0.999 35 D CA 1.424 55.431 54.000 0.013 0.000 0.856 35 D CB -0.320 40.520 40.800 0.067 0.000 0.934 35 D HN 0.486 nan 8.370 nan 0.000 0.453 36 F N 1.345 121.301 119.950 0.009 0.000 2.118 36 F HA 0.021 4.548 4.527 0.000 0.000 0.293 36 F C 1.871 177.695 175.800 0.040 0.000 1.102 36 F CA 1.197 59.216 58.000 0.031 0.000 1.247 36 F CB -0.176 38.843 39.000 0.032 0.000 1.017 36 F HN -0.224 nan 8.300 nan 0.000 0.475 37 K N 0.277 120.600 120.400 -0.130 0.000 2.063 37 K HA -0.167 4.153 4.320 0.000 0.000 0.208 37 K C 2.073 178.622 176.600 -0.085 0.000 1.048 37 K CA 2.158 58.332 56.287 -0.188 0.000 0.928 37 K CB -0.744 31.731 32.500 -0.042 0.000 0.713 37 K HN 0.402 nan 8.250 nan 0.000 0.442 38 V N -0.869 119.015 119.914 -0.050 0.000 2.358 38 V HA -0.200 3.921 4.120 0.000 0.000 0.246 38 V C 2.212 178.309 176.094 0.005 0.000 1.047 38 V CA 1.367 63.654 62.300 -0.020 0.000 1.035 38 V CB -0.677 31.123 31.823 -0.039 0.000 0.658 38 V HN 0.147 nan 8.190 nan 0.000 0.452 39 R N 1.229 121.720 120.500 -0.014 0.000 2.080 39 R HA -0.229 4.111 4.340 0.000 0.000 0.236 39 R C 2.699 178.980 176.300 -0.031 0.000 1.137 39 R CA 2.569 58.672 56.100 0.004 0.000 0.943 39 R CB -0.539 29.793 30.300 0.055 0.000 0.846 39 R HN 0.902 nan 8.270 nan 0.000 0.431 40 Q N -1.346 118.372 119.800 -0.137 0.000 2.096 40 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 40 Q C 1.714 177.647 176.000 -0.112 0.000 0.982 40 Q CA 1.786 57.490 55.803 -0.166 0.000 0.850 40 Q CB -0.648 27.888 28.738 -0.336 0.000 0.901 40 Q HN 0.363 nan 8.270 nan 0.000 0.422 41 Y N 0.739 120.958 120.300 -0.135 0.000 2.145 41 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 41 Y C 2.136 177.998 175.900 -0.064 0.000 1.145 41 Y CA 1.099 59.144 58.100 -0.092 0.000 1.148 41 Y CB -0.077 38.328 38.460 -0.090 0.000 0.981 41 Y HN 0.157 nan 8.280 nan 0.000 0.507 42 L N -0.606 120.688 121.223 0.118 0.000 2.265 42 L HA -0.189 4.151 4.340 0.000 0.000 0.215 42 L C 1.936 178.825 176.870 0.031 0.000 1.117 42 L CA 1.931 56.809 54.840 0.063 0.000 0.782 42 L CB -1.425 40.660 42.059 0.043 0.000 0.914 42 L HN 0.306 nan 8.230 nan 0.000 0.441 43 T N -1.596 112.962 114.554 0.007 0.000 2.939 43 T HA -0.085 4.265 4.350 0.000 0.000 0.254 43 T C 1.972 176.653 174.700 -0.032 0.000 1.041 43 T CA 0.475 62.567 62.100 -0.013 0.000 1.142 43 T CB 0.394 69.248 68.868 -0.023 0.000 0.874 43 T HN 0.155 nan 8.240 nan 0.000 0.452 44 K N 1.343 121.707 120.400 -0.060 0.000 2.001 44 K HA -0.064 4.256 4.320 0.000 0.000 0.208 44 K C 2.106 178.680 176.600 -0.044 0.000 1.048 44 K CA 1.279 57.516 56.287 -0.083 0.000 0.932 44 K CB -0.088 32.310 32.500 -0.171 0.000 0.715 44 K HN 0.365 nan 8.250 nan 0.000 0.437 45 E N 0.162 120.356 120.200 -0.010 0.000 2.333 45 E HA -0.114 4.236 4.350 0.000 0.000 0.198 45 E C 0.179 176.785 176.600 0.011 0.000 1.007 45 E CA 0.432 56.845 56.400 0.022 0.000 0.845 45 E CB 0.203 29.950 29.700 0.078 0.000 0.766 45 E HN 0.111 nan 8.360 nan 0.000 0.507 46 L N 0.259 121.485 121.223 0.004 0.000 2.892 46 L HA 0.334 4.674 4.340 0.000 0.000 0.251 46 L C 0.904 177.769 176.870 -0.009 0.000 1.339 46 L CA -0.102 54.739 54.840 0.002 0.000 0.900 46 L CB -0.322 41.742 42.059 0.009 0.000 1.246 46 L HN -0.015 nan 8.230 nan 0.000 0.524 47 A N 2.385 125.195 122.820 -0.015 0.000 1.830 47 A HA -0.147 4.173 4.320 0.000 0.000 0.214 47 A C 1.813 179.386 177.584 -0.019 0.000 1.218 47 A CA 1.362 53.385 52.037 -0.023 0.000 0.628 47 A CB -0.225 18.759 19.000 -0.026 0.000 0.860 47 A HN 0.532 nan 8.150 nan 0.000 0.454 48 K N 0.920 121.310 120.400 -0.017 0.000 2.632 48 K HA 0.268 4.588 4.320 0.000 0.000 0.196 48 K C 1.193 177.787 176.600 -0.010 0.000 1.023 48 K CA 0.998 57.276 56.287 -0.015 0.000 1.098 48 K CB -0.873 31.619 32.500 -0.013 0.000 0.862 48 K HN 0.362 nan 8.250 nan 0.000 0.504 49 A N 1.000 123.815 122.820 -0.008 0.000 2.119 49 A HA -0.006 4.314 4.320 0.000 0.000 0.217 49 A C 0.749 178.333 177.584 -0.001 0.000 1.153 49 A CA 0.626 52.661 52.037 -0.003 0.000 0.692 49 A CB -0.303 18.698 19.000 0.002 0.000 0.799 49 A HN 0.443 nan 8.150 nan 0.000 0.458 50 S N -1.746 113.950 115.700 -0.005 0.000 3.749 50 S HA -0.144 4.326 4.470 0.000 0.000 0.348 50 S C 0.047 174.650 174.600 0.005 0.000 1.045 50 S CA 0.579 58.776 58.200 -0.005 0.000 1.051 50 S CB -2.443 60.754 63.200 -0.005 0.000 0.898 50 S HN 1.373 nan 8.310 nan 0.000 0.472 51 V N 1.792 121.711 119.914 0.008 0.000 2.583 51 V HA 0.625 4.745 4.120 0.000 0.000 0.287 51 V C 1.152 177.256 176.094 0.017 0.000 1.051 51 V CA 0.763 63.079 62.300 0.026 0.000 1.010 51 V CB 1.790 33.631 31.823 0.031 0.000 0.988 51 V HN 0.700 nan 8.190 nan 0.000 0.478 52 S N 6.624 122.342 115.700 0.030 0.000 2.527 52 S HA 0.285 4.755 4.470 0.000 0.000 0.225 52 S C 1.131 175.720 174.600 -0.018 0.000 1.046 52 S CA -0.025 58.174 58.200 -0.002 0.000 0.929 52 S CB -0.057 63.141 63.200 -0.004 0.000 0.851 52 S HN 0.789 nan 8.310 nan 0.000 0.565 53 R N 0.029 120.515 120.500 -0.023 0.000 2.843 53 R HA 0.739 5.079 4.340 0.000 0.000 0.232 53 R C -1.127 175.178 176.300 0.009 0.000 1.305 53 R CA -0.499 55.540 56.100 -0.102 0.000 1.096 53 R CB 1.079 31.127 30.300 -0.419 0.000 1.455 53 R HN 0.462 nan 8.270 nan 0.000 0.520 54 I N 1.707 122.286 120.570 0.014 0.000 2.698 54 I HA 0.076 4.246 4.170 0.000 0.000 0.307 54 I C -1.248 174.935 176.117 0.110 0.000 1.659 54 I CA -0.388 60.974 61.300 0.104 0.000 0.769 54 I CB 0.765 38.812 38.000 0.079 0.000 1.928 54 I HN 0.250 nan 8.210 nan 0.000 0.550 55 V N 3.474 123.463 119.914 0.125 0.000 3.230 55 V HA 0.031 4.151 4.120 0.000 0.000 0.302 55 V C 0.475 176.662 176.094 0.155 0.000 1.158 55 V CA 0.769 63.158 62.300 0.147 0.000 1.279 55 V CB 0.605 32.539 31.823 0.185 0.000 0.983 55 V HN 0.354 nan 8.190 nan 0.000 0.506 56 I N 2.787 123.468 120.570 0.186 0.000 2.529 56 I HA 0.393 4.563 4.170 0.000 0.000 0.284 56 I C -0.441 175.823 176.117 0.245 0.000 1.088 56 I CA -0.304 61.096 61.300 0.167 0.000 1.062 56 I CB 1.615 39.700 38.000 0.143 0.000 1.218 56 I HN 0.647 nan 8.210 nan 0.000 0.442 57 E N 5.932 126.228 120.200 0.159 0.000 2.191 57 E HA 0.585 4.935 4.350 0.000 0.000 0.274 57 E C -0.750 175.887 176.600 0.062 0.000 0.948 57 E CA -0.969 55.542 56.400 0.187 0.000 0.802 57 E CB 2.063 31.848 29.700 0.142 0.000 1.137 57 E HN 0.411 nan 8.360 nan 0.000 0.397 58 R N 3.085 123.629 120.500 0.075 0.000 2.443 58 R HA 0.241 4.581 4.340 0.000 0.000 0.287 58 R C -2.147 174.177 176.300 0.040 0.000 1.425 58 R CA -1.319 54.747 56.100 -0.056 0.000 1.300 58 R CB 0.828 30.932 30.300 -0.328 0.000 1.129 58 R HN 0.438 nan 8.270 nan 0.000 0.577 59 P HA 0.031 nan 4.420 nan 0.000 0.341 59 P C -0.273 177.047 177.300 0.033 0.000 1.407 59 P CA -0.346 62.786 63.100 0.052 0.000 0.837 59 P CB 0.358 32.081 31.700 0.038 0.000 2.024 60 A N 0.270 123.105 122.820 0.026 0.000 2.618 60 A HA 0.048 4.368 4.320 0.000 0.000 0.293 60 A C 0.827 178.410 177.584 -0.002 0.000 1.413 60 A CA 0.070 52.117 52.037 0.018 0.000 1.074 60 A CB -1.404 17.605 19.000 0.015 0.000 1.087 60 A HN 0.463 nan 8.150 nan 0.000 0.553 61 K N -0.017 120.376 120.400 -0.012 0.000 3.363 61 K HA -0.202 4.118 4.320 0.000 0.000 0.313 61 K C 0.317 176.889 176.600 -0.046 0.000 1.259 61 K CA 1.470 57.737 56.287 -0.034 0.000 0.942 61 K CB -2.458 30.027 32.500 -0.024 0.000 1.229 61 K HN 0.903 nan 8.250 nan 0.000 0.440 62 S N 0.291 115.968 115.700 -0.038 0.000 2.681 62 S HA 0.813 5.283 4.470 0.000 0.000 0.299 62 S C 0.386 174.951 174.600 -0.058 0.000 1.113 62 S CA -1.072 57.104 58.200 -0.041 0.000 1.013 62 S CB 2.118 65.306 63.200 -0.021 0.000 1.076 62 S HN 0.233 nan 8.310 nan 0.000 0.534 63 I N 0.538 121.074 120.570 -0.057 0.000 2.689 63 I HA 0.528 4.698 4.170 0.000 0.000 0.299 63 I C 0.707 176.806 176.117 -0.031 0.000 1.059 63 I CA -0.933 60.327 61.300 -0.066 0.000 1.055 63 I CB 2.205 40.152 38.000 -0.089 0.000 1.243 63 I HN 0.555 nan 8.210 nan 0.000 0.425 64 R N 3.029 123.523 120.500 -0.011 0.000 2.015 64 R HA 0.323 4.663 4.340 0.000 0.000 0.212 64 R C -0.097 176.213 176.300 0.017 0.000 1.304 64 R CA 0.926 57.035 56.100 0.015 0.000 1.040 64 R CB -0.042 30.286 30.300 0.047 0.000 0.915 64 R HN 0.439 nan 8.270 nan 0.000 0.465 65 V N 1.665 121.600 119.914 0.035 0.000 5.534 65 V HA -0.184 3.936 4.120 0.000 0.000 0.325 65 V C -1.067 175.060 176.094 0.055 0.000 0.622 65 V CA 1.082 63.407 62.300 0.043 0.000 1.198 65 V CB -2.333 29.498 31.823 0.014 0.000 1.407 65 V HN 0.529 nan 8.190 nan 0.000 0.477 66 T N 5.448 120.058 114.554 0.093 0.000 2.747 66 T HA 0.619 4.969 4.350 0.000 0.000 0.301 66 T C 0.278 175.075 174.700 0.161 0.000 0.952 66 T CA -0.243 61.910 62.100 0.088 0.000 0.983 66 T CB 0.748 69.685 68.868 0.115 0.000 0.930 66 T HN 0.471 nan 8.240 nan 0.000 0.494 67 I N 3.703 124.320 120.570 0.079 0.000 2.395 67 I HA 0.198 4.368 4.170 0.000 0.000 0.289 67 I C 0.687 176.844 176.117 0.067 0.000 1.023 67 I CA -0.582 60.791 61.300 0.122 0.000 1.350 67 I CB 0.632 38.665 38.000 0.056 0.000 1.409 67 I HN 0.582 nan 8.210 nan 0.000 0.507 68 H N 4.513 123.590 119.070 0.013 0.000 2.572 68 H HA 0.186 4.742 4.556 0.000 0.000 0.248 68 H C 0.053 175.382 175.328 0.002 0.000 1.397 68 H CA -0.331 55.722 56.048 0.008 0.000 1.319 68 H CB 0.962 30.730 29.762 0.010 0.000 1.452 68 H HN 0.534 nan 8.280 nan 0.000 0.535 69 T N -0.280 114.316 114.554 0.071 0.000 2.929 69 T HA 0.416 4.766 4.350 0.000 0.000 0.284 69 T C 1.232 175.946 174.700 0.024 0.000 1.014 69 T CA -0.204 61.921 62.100 0.041 0.000 1.051 69 T CB 1.607 70.488 68.868 0.021 0.000 1.028 69 T HN 0.503 nan 8.240 nan 0.000 0.485 70 A N 3.502 126.332 122.820 0.016 0.000 2.021 70 A HA 0.251 4.571 4.320 0.000 0.000 0.216 70 A C 1.341 178.926 177.584 0.002 0.000 1.163 70 A CA 0.392 52.434 52.037 0.008 0.000 0.676 70 A CB 0.036 19.038 19.000 0.004 0.000 0.818 70 A HN 0.702 nan 8.150 nan 0.000 0.453 71 R N 0.044 120.545 120.500 0.001 0.000 2.477 71 R HA 0.207 4.547 4.340 0.000 0.000 0.285 71 R C -2.351 173.947 176.300 -0.003 0.000 1.415 71 R CA -1.567 54.532 56.100 -0.002 0.000 1.446 71 R CB 0.911 31.209 30.300 -0.003 0.000 1.110 71 R HN 0.321 nan 8.270 nan 0.000 0.590 72 P HA -0.124 nan 4.420 nan 0.000 0.219 72 P C 1.398 178.693 177.300 -0.008 0.000 1.150 72 P CA 1.058 64.153 63.100 -0.009 0.000 0.814 72 P CB 0.360 32.051 31.700 -0.015 0.000 0.787 73 G N 1.412 110.208 108.800 -0.007 0.000 2.649 73 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 73 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 73 G C 1.548 176.444 174.900 -0.006 0.000 1.189 73 G CA 1.393 46.489 45.100 -0.007 0.000 0.777 73 G HN 0.343 nan 8.290 nan 0.000 0.602 74 I N 0.774 121.341 120.570 -0.005 0.000 2.252 74 I HA -0.113 4.057 4.170 0.000 0.000 0.245 74 I C 2.715 178.830 176.117 -0.004 0.000 1.102 74 I CA 1.219 62.517 61.300 -0.004 0.000 1.385 74 I CB -0.444 37.554 38.000 -0.004 0.000 1.064 74 I HN 0.059 nan 8.210 nan 0.000 0.414 75 V N 1.392 121.304 119.914 -0.003 0.000 2.453 75 V HA -0.277 3.843 4.120 0.000 0.000 0.252 75 V C 2.519 178.610 176.094 -0.005 0.000 1.068 75 V CA 1.763 64.061 62.300 -0.002 0.000 1.070 75 V CB -0.985 30.837 31.823 -0.002 0.000 0.664 75 V HN 0.421 nan 8.190 nan 0.000 0.461 76 I N -0.365 120.201 120.570 -0.007 0.000 2.206 76 I HA 0.256 4.426 4.170 0.000 0.000 0.239 76 I C 1.490 177.603 176.117 -0.007 0.000 1.078 76 I CA 1.696 62.991 61.300 -0.008 0.000 1.367 76 I CB -1.657 36.337 38.000 -0.010 0.000 1.078 76 I HN 0.505 nan 8.210 nan 0.000 0.413 77 G N 1.623 110.419 108.800 -0.006 0.000 2.725 77 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 77 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 77 G C -0.191 174.705 174.900 -0.006 0.000 1.357 77 G CA -0.141 44.955 45.100 -0.006 0.000 0.866 77 G HN 0.523 nan 8.290 nan 0.000 0.548 78 K N 0.374 120.771 120.400 -0.006 0.000 2.315 78 K HA 0.491 4.811 4.320 0.000 0.000 0.281 78 K C 0.412 177.008 176.600 -0.007 0.000 1.086 78 K CA 0.542 56.826 56.287 -0.006 0.000 1.042 78 K CB 0.001 32.497 32.500 -0.005 0.000 0.949 78 K HN 0.801 nan 8.250 nan 0.000 0.450 79 K N 2.597 122.993 120.400 -0.007 0.000 3.393 79 K HA -0.236 4.084 4.320 0.000 0.000 0.272 79 K C 0.623 177.218 176.600 -0.008 0.000 1.004 79 K CA 0.416 56.699 56.287 -0.007 0.000 0.764 79 K CB -2.100 30.396 32.500 -0.007 0.000 1.373 79 K HN 1.171 nan 8.250 nan 0.000 0.458 80 G N 0.474 109.269 108.800 -0.009 0.000 2.168 80 G HA2 -0.400 3.561 3.960 0.000 0.000 0.257 80 G HA3 -0.400 3.561 3.960 0.000 0.000 0.257 80 G C 0.732 175.626 174.900 -0.010 0.000 0.997 80 G CA 1.233 46.327 45.100 -0.010 0.000 0.708 80 G HN 0.674 nan 8.290 nan 0.000 0.520 81 E N 0.914 121.108 120.200 -0.009 0.000 2.007 81 E HA -0.129 4.221 4.350 0.000 0.000 0.194 81 E C 1.850 178.445 176.600 -0.008 0.000 0.999 81 E CA 1.960 58.355 56.400 -0.008 0.000 0.811 81 E CB -0.559 29.136 29.700 -0.007 0.000 0.762 81 E HN 0.370 nan 8.360 nan 0.000 0.450 82 D N -0.058 120.338 120.400 -0.007 0.000 2.126 82 D HA -0.166 4.474 4.640 0.000 0.000 0.190 82 D C 2.123 178.419 176.300 -0.007 0.000 1.001 82 D CA 2.139 56.136 54.000 -0.005 0.000 0.841 82 D CB -0.233 40.565 40.800 -0.003 0.000 0.949 82 D HN 0.168 nan 8.370 nan 0.000 0.446 83 V N 1.609 121.519 119.914 -0.008 0.000 2.231 83 V HA -0.235 3.885 4.120 0.000 0.000 0.248 83 V C 2.548 178.634 176.094 -0.013 0.000 1.054 83 V CA 1.730 64.024 62.300 -0.010 0.000 1.015 83 V CB -0.497 31.320 31.823 -0.011 0.000 0.638 83 V HN 0.148 nan 8.190 nan 0.000 0.444 84 E N 0.162 120.354 120.200 -0.014 0.000 2.147 84 E HA -0.276 4.074 4.350 0.000 0.000 0.199 84 E C 2.259 178.847 176.600 -0.020 0.000 1.005 84 E CA 1.856 58.246 56.400 -0.017 0.000 0.810 84 E CB -0.295 29.396 29.700 -0.015 0.000 0.736 84 E HN 0.628 nan 8.360 nan 0.000 0.460 85 K N 0.348 120.737 120.400 -0.017 0.000 2.009 85 K HA -0.161 4.160 4.320 0.000 0.000 0.210 85 K C 2.456 179.041 176.600 -0.025 0.000 1.049 85 K CA 1.421 57.697 56.287 -0.019 0.000 0.929 85 K CB -0.245 32.248 32.500 -0.011 0.000 0.714 85 K HN 0.082 nan 8.250 nan 0.000 0.440 86 L N 0.850 122.061 121.223 -0.020 0.000 1.989 86 L HA -0.214 4.126 4.340 0.000 0.000 0.211 86 L C 2.926 179.772 176.870 -0.041 0.000 1.071 86 L CA 1.565 56.391 54.840 -0.024 0.000 0.749 86 L CB -0.824 41.230 42.059 -0.010 0.000 0.890 86 L HN 0.294 nan 8.230 nan 0.000 0.431 87 R N 0.790 121.269 120.500 -0.034 0.000 2.133 87 R HA -0.267 4.073 4.340 0.000 0.000 0.245 87 R C 2.408 178.677 176.300 -0.053 0.000 1.137 87 R CA 2.124 58.200 56.100 -0.039 0.000 0.947 87 R CB -0.355 29.927 30.300 -0.030 0.000 0.865 87 R HN 0.259 nan 8.270 nan 0.000 0.437 88 K N 0.438 120.807 120.400 -0.052 0.000 2.009 88 K HA -0.118 4.202 4.320 0.000 0.000 0.210 88 K C 2.116 178.665 176.600 -0.085 0.000 1.049 88 K CA 1.885 58.136 56.287 -0.060 0.000 0.929 88 K CB -0.469 32.001 32.500 -0.050 0.000 0.714 88 K HN 0.163 nan 8.250 nan 0.000 0.440 89 V N 1.321 121.173 119.914 -0.103 0.000 2.252 89 V HA -0.278 3.842 4.120 0.000 0.000 0.249 89 V C 2.658 178.640 176.094 -0.186 0.000 1.056 89 V CA 1.960 64.159 62.300 -0.167 0.000 1.022 89 V CB -0.703 30.999 31.823 -0.201 0.000 0.641 89 V HN 0.070 nan 8.190 nan 0.000 0.445 90 V N 0.629 120.458 119.914 -0.142 0.000 2.252 90 V HA -0.327 3.793 4.120 0.000 0.000 0.249 90 V C 2.805 178.830 176.094 -0.115 0.000 1.056 90 V CA 2.323 64.549 62.300 -0.125 0.000 1.022 90 V CB -1.491 30.283 31.823 -0.082 0.000 0.641 90 V HN 0.576 nan 8.190 nan 0.000 0.445 91 A N -0.628 122.136 122.820 -0.094 0.000 1.948 91 A HA -0.336 3.985 4.320 0.000 0.000 0.220 91 A C 2.206 179.736 177.584 -0.089 0.000 1.177 91 A CA 2.258 54.245 52.037 -0.083 0.000 0.636 91 A CB -0.642 18.318 19.000 -0.067 0.000 0.815 91 A HN 0.636 nan 8.150 nan 0.000 0.449 92 D N -0.429 119.909 120.400 -0.103 0.000 2.137 92 D HA -0.040 4.600 4.640 0.000 0.000 0.202 92 D C 1.895 178.124 176.300 -0.118 0.000 0.970 92 D CA 0.979 54.917 54.000 -0.104 0.000 0.837 92 D CB -0.051 40.682 40.800 -0.111 0.000 0.981 92 D HN 0.480 nan 8.370 nan 0.000 0.475 93 I N 0.894 121.369 120.570 -0.158 0.000 2.454 93 I HA -0.208 3.962 4.170 0.000 0.000 0.254 93 I C 2.231 178.281 176.117 -0.111 0.000 1.156 93 I CA 0.941 62.144 61.300 -0.161 0.000 1.433 93 I CB 0.007 37.869 38.000 -0.231 0.000 1.082 93 I HN -0.019 nan 8.210 nan 0.000 0.432 94 A N -0.231 122.524 122.820 -0.108 0.000 2.252 94 A HA 0.384 4.704 4.320 0.000 0.000 0.213 94 A C 1.764 179.294 177.584 -0.091 0.000 1.188 94 A CA 0.617 52.592 52.037 -0.102 0.000 0.863 94 A CB -0.100 18.830 19.000 -0.118 0.000 0.893 94 A HN 0.463 nan 8.150 nan 0.000 0.495 95 G N -0.650 108.101 108.800 -0.082 0.000 2.198 95 G HA2 -0.066 3.894 3.960 0.000 0.000 0.260 95 G HA3 -0.066 3.894 3.960 0.000 0.000 0.260 95 G C 0.207 175.069 174.900 -0.064 0.000 1.025 95 G CA 0.920 45.980 45.100 -0.067 0.000 0.769 95 G HN 1.826 nan 8.290 nan 0.000 0.507 96 V N -4.768 115.104 119.914 -0.070 0.000 3.216 96 V HA 0.858 4.978 4.120 0.000 0.000 0.302 96 V C -2.486 173.572 176.094 -0.061 0.000 1.286 96 V CA -2.142 60.120 62.300 -0.064 0.000 1.048 96 V CB 2.045 33.824 31.823 -0.074 0.000 1.081 96 V HN 0.100 nan 8.190 nan 0.000 0.442 97 P HA 0.277 nan 4.420 nan 0.000 0.263 97 P C -0.197 177.074 177.300 -0.048 0.000 1.276 97 P CA 0.782 63.855 63.100 -0.044 0.000 0.986 97 P CB 0.401 32.081 31.700 -0.034 0.000 1.105 98 A N 4.150 126.938 122.820 -0.053 0.000 2.303 98 A HA 0.568 4.888 4.320 0.000 0.000 0.317 98 A C 0.095 177.655 177.584 -0.040 0.000 1.149 98 A CA -0.312 51.693 52.037 -0.054 0.000 0.822 98 A CB 0.822 19.782 19.000 -0.066 0.000 1.131 98 A HN 0.382 nan 8.150 nan 0.000 0.493 99 Q N -0.335 119.446 119.800 -0.032 0.000 2.712 99 Q HA 0.812 5.152 4.340 0.000 0.000 0.267 99 Q C -0.927 175.063 176.000 -0.017 0.000 1.062 99 Q CA -0.464 55.326 55.803 -0.022 0.000 0.888 99 Q CB 2.085 30.814 28.738 -0.015 0.000 1.374 99 Q HN 0.815 nan 8.270 nan 0.000 0.498 100 I N 0.834 121.397 120.570 -0.012 0.000 2.710 100 I HA 0.373 4.544 4.170 0.000 0.000 0.283 100 I C -2.032 174.079 176.117 -0.009 0.000 1.355 100 I CA -0.480 60.816 61.300 -0.007 0.000 1.094 100 I CB 1.071 39.066 38.000 -0.009 0.000 1.365 100 I HN 0.506 nan 8.210 nan 0.000 0.435 101 N N 7.301 125.996 118.700 -0.009 0.000 2.370 101 N HA 0.614 5.354 4.740 0.000 0.000 0.303 101 N C -0.931 174.555 175.510 -0.040 0.000 1.103 101 N CA -0.478 52.558 53.050 -0.023 0.000 0.848 101 N CB 2.253 40.725 38.487 -0.024 0.000 1.235 101 N HN 0.408 nan 8.380 nan 0.000 0.496 102 I N 0.921 121.460 120.570 -0.051 0.000 2.428 102 I HA 0.560 4.730 4.170 0.000 0.000 0.296 102 I C 0.139 176.184 176.117 -0.120 0.000 0.985 102 I CA -0.667 60.592 61.300 -0.069 0.000 1.260 102 I CB 1.253 39.227 38.000 -0.043 0.000 1.389 102 I HN 0.609 nan 8.210 nan 0.000 0.484 103 A N 5.040 127.753 122.820 -0.179 0.000 2.356 103 A HA 0.600 4.920 4.320 0.000 0.000 0.310 103 A C -0.142 177.364 177.584 -0.130 0.000 1.075 103 A CA -0.584 51.303 52.037 -0.250 0.000 0.746 103 A CB 0.857 19.453 19.000 -0.674 0.000 1.221 103 A HN 0.721 nan 8.150 nan 0.000 0.443 104 E N 0.278 120.431 120.200 -0.078 0.000 3.570 104 E HA 0.459 4.809 4.350 0.000 0.000 0.298 104 E C -0.464 176.135 176.600 -0.002 0.000 1.489 104 E CA 0.240 56.622 56.400 -0.031 0.000 1.457 104 E CB 0.636 30.323 29.700 -0.022 0.000 1.247 104 E HN 0.932 nan 8.360 nan 0.000 0.778 105 V N -0.041 119.879 119.914 0.010 0.000 2.711 105 V HA 0.413 4.533 4.120 0.000 0.000 0.304 105 V C -0.671 175.432 176.094 0.016 0.000 1.097 105 V CA -1.203 61.113 62.300 0.026 0.000 0.906 105 V CB 1.615 33.454 31.823 0.027 0.000 1.015 105 V HN 0.678 nan 8.190 nan 0.000 0.427 106 R N 2.843 123.354 120.500 0.019 0.000 3.247 106 R HA 0.317 4.658 4.340 0.000 0.000 0.212 106 R C -0.287 176.015 176.300 0.003 0.000 1.604 106 R CA -0.111 55.994 56.100 0.008 0.000 1.279 106 R CB -0.934 29.371 30.300 0.008 0.000 1.277 106 R HN 0.952 nan 8.270 nan 0.000 0.669 107 K N 1.070 121.471 120.400 0.002 0.000 6.865 107 K HA -0.112 4.208 4.320 0.000 0.000 0.761 107 K C -2.069 174.530 176.600 -0.002 0.000 2.274 107 K CA 0.392 56.679 56.287 -0.001 0.000 1.700 107 K CB -0.489 32.010 32.500 -0.003 0.000 1.937 107 K HN 0.293 nan 8.250 nan 0.000 0.307 108 P HA -0.185 nan 4.420 nan 0.000 0.217 108 P C 0.491 177.784 177.300 -0.010 0.000 1.151 108 P CA 1.412 64.509 63.100 -0.006 0.000 0.828 108 P CB 0.209 31.906 31.700 -0.006 0.000 0.788 109 E N -0.474 119.721 120.200 -0.008 0.000 2.455 109 E HA -0.066 4.284 4.350 0.000 0.000 0.202 109 E C 1.749 178.343 176.600 -0.010 0.000 1.045 109 E CA 0.623 57.018 56.400 -0.008 0.000 0.872 109 E CB -0.567 29.131 29.700 -0.004 0.000 0.792 109 E HN 0.322 nan 8.360 nan 0.000 0.542 110 L N -0.247 120.970 121.223 -0.011 0.000 2.731 110 L HA 0.179 4.519 4.340 0.000 0.000 0.240 110 L C 0.271 177.130 176.870 -0.019 0.000 1.120 110 L CA -0.233 54.600 54.840 -0.013 0.000 0.913 110 L CB 0.527 42.578 42.059 -0.013 0.000 1.213 110 L HN 0.023 nan 8.230 nan 0.000 0.515 111 D N -0.107 120.280 120.400 -0.022 0.000 2.264 111 D HA 0.362 5.002 4.640 0.000 0.000 0.250 111 D C 1.022 177.290 176.300 -0.052 0.000 1.113 111 D CA 0.369 54.351 54.000 -0.031 0.000 0.871 111 D CB 1.857 42.644 40.800 -0.022 0.000 1.167 111 D HN 0.131 nan 8.370 nan 0.000 0.447 112 A N 4.355 127.133 122.820 -0.071 0.000 1.844 112 A HA -0.208 4.112 4.320 0.000 0.000 0.214 112 A C 1.921 179.422 177.584 -0.140 0.000 1.217 112 A CA 1.892 53.856 52.037 -0.122 0.000 0.644 112 A CB -0.832 18.075 19.000 -0.155 0.000 0.850 112 A HN 0.692 nan 8.150 nan 0.000 0.456 113 K N -0.175 120.141 120.400 -0.140 0.000 2.090 113 K HA -0.221 4.099 4.320 0.000 0.000 0.218 113 K C 1.787 178.330 176.600 -0.096 0.000 1.055 113 K CA 2.263 58.474 56.287 -0.126 0.000 0.941 113 K CB -0.888 31.558 32.500 -0.091 0.000 0.722 113 K HN 0.517 nan 8.250 nan 0.000 0.458 114 L N -0.565 120.617 121.223 -0.069 0.000 1.955 114 L HA -0.226 4.114 4.340 0.000 0.000 0.213 114 L C 2.319 179.156 176.870 -0.055 0.000 1.072 114 L CA 1.750 56.560 54.840 -0.050 0.000 0.755 114 L CB -0.837 41.202 42.059 -0.032 0.000 0.888 114 L HN 0.040 nan 8.230 nan 0.000 0.432 115 V N 0.186 120.066 119.914 -0.057 0.000 2.439 115 V HA -0.361 3.759 4.120 0.000 0.000 0.253 115 V C 2.603 178.658 176.094 -0.065 0.000 1.074 115 V CA 1.946 64.214 62.300 -0.052 0.000 1.076 115 V CB -1.082 30.710 31.823 -0.052 0.000 0.664 115 V HN 0.535 nan 8.190 nan 0.000 0.461 116 A N -0.220 122.541 122.820 -0.098 0.000 1.826 116 A HA -0.184 4.136 4.320 0.000 0.000 0.214 116 A C 2.042 179.576 177.584 -0.084 0.000 1.212 116 A CA 1.562 53.531 52.037 -0.114 0.000 0.605 116 A CB -0.898 17.994 19.000 -0.181 0.000 0.861 116 A HN 0.453 nan 8.150 nan 0.000 0.447 117 D N 0.131 120.479 120.400 -0.086 0.000 2.170 117 D HA -0.197 4.443 4.640 0.000 0.000 0.193 117 D C 2.469 178.737 176.300 -0.053 0.000 1.004 117 D CA 2.042 56.000 54.000 -0.070 0.000 0.860 117 D CB -0.224 40.538 40.800 -0.064 0.000 0.931 117 D HN 0.565 nan 8.370 nan 0.000 0.448 118 S N 0.231 115.904 115.700 -0.045 0.000 2.329 118 S HA -0.130 4.340 4.470 0.000 0.000 0.215 118 S C 2.269 176.856 174.600 -0.022 0.000 1.031 118 S CA 0.681 58.862 58.200 -0.031 0.000 0.985 118 S CB -0.854 62.331 63.200 -0.026 0.000 0.917 118 S HN 0.367 nan 8.310 nan 0.000 0.441 119 I N 2.866 123.424 120.570 -0.020 0.000 2.300 119 I HA -0.268 3.902 4.170 0.000 0.000 0.252 119 I C 2.684 178.805 176.117 0.007 0.000 1.119 119 I CA 1.984 63.283 61.300 -0.002 0.000 1.384 119 I CB -0.522 37.479 38.000 0.002 0.000 1.062 119 I HN 0.717 nan 8.210 nan 0.000 0.426 120 T N -3.119 111.429 114.554 -0.010 0.000 2.812 120 T HA -0.089 4.261 4.350 0.000 0.000 0.264 120 T C 1.993 176.687 174.700 -0.009 0.000 1.042 120 T CA 1.302 63.399 62.100 -0.006 0.000 1.140 120 T CB -0.497 68.352 68.868 -0.032 0.000 0.870 120 T HN 0.302 nan 8.240 nan 0.000 0.445 121 S N 1.901 117.587 115.700 -0.022 0.000 2.374 121 S HA -0.200 4.270 4.470 0.000 0.000 0.227 121 S C 2.269 176.863 174.600 -0.009 0.000 1.037 121 S CA 1.626 59.812 58.200 -0.023 0.000 1.024 121 S CB -0.560 62.624 63.200 -0.027 0.000 0.861 121 S HN 0.646 nan 8.310 nan 0.000 0.456 122 Q N 0.579 120.379 119.800 -0.001 0.000 2.112 122 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 122 Q C 2.199 178.210 176.000 0.018 0.000 0.987 122 Q CA 1.380 57.187 55.803 0.007 0.000 0.858 122 Q CB -0.557 28.186 28.738 0.010 0.000 0.905 122 Q HN 0.510 nan 8.270 nan 0.000 0.420 123 L N 0.604 121.846 121.223 0.032 0.000 1.990 123 L HA -0.242 4.098 4.340 0.000 0.000 0.213 123 L C 2.195 179.077 176.870 0.020 0.000 1.072 123 L CA 1.502 56.371 54.840 0.049 0.000 0.755 123 L CB -0.620 41.479 42.059 0.066 0.000 0.889 123 L HN 0.246 nan 8.230 nan 0.000 0.432 124 E N -0.250 119.953 120.200 0.004 0.000 2.267 124 E HA -0.228 4.122 4.350 0.000 0.000 0.197 124 E C 2.085 178.674 176.600 -0.017 0.000 0.998 124 E CA 0.593 56.985 56.400 -0.013 0.000 0.830 124 E CB -0.132 29.559 29.700 -0.016 0.000 0.751 124 E HN 0.298 nan 8.360 nan 0.000 0.491 125 R N 0.655 121.150 120.500 -0.008 0.000 2.319 125 R HA -0.004 4.336 4.340 0.000 0.000 0.204 125 R C -0.234 176.064 176.300 -0.004 0.000 0.954 125 R CA 0.100 56.195 56.100 -0.008 0.000 1.066 125 R CB 0.086 30.383 30.300 -0.005 0.000 0.991 125 R HN -0.032 nan 8.270 nan 0.000 0.486 126 R N -0.616 119.882 120.500 -0.002 0.000 3.532 126 R HA -0.117 4.223 4.340 0.000 0.000 0.284 126 R C -0.239 176.075 176.300 0.023 0.000 1.140 126 R CA 0.992 57.095 56.100 0.006 0.000 0.768 126 R CB -2.975 27.322 30.300 -0.005 0.000 1.252 126 R HN 0.268 nan 8.270 nan 0.000 0.454 127 V N -2.118 117.814 119.914 0.030 0.000 2.617 127 V HA 0.598 4.718 4.120 0.000 0.000 0.298 127 V C 1.130 177.255 176.094 0.051 0.000 1.048 127 V CA -1.162 61.155 62.300 0.028 0.000 0.964 127 V CB 1.478 33.310 31.823 0.015 0.000 1.004 127 V HN 0.127 nan 8.190 nan 0.000 0.466 128 M N 5.639 125.255 119.600 0.027 0.000 2.501 128 M HA 0.132 4.612 4.480 0.000 0.000 0.363 128 M C 0.676 176.967 176.300 -0.015 0.000 1.708 128 M CA 0.412 55.725 55.300 0.022 0.000 1.078 128 M CB -1.034 31.536 32.600 -0.050 0.000 2.107 128 M HN 0.847 nan 8.290 nan 0.000 0.466 129 F N 2.436 122.398 119.950 0.020 0.000 2.115 129 F HA -0.294 4.233 4.527 0.000 0.000 0.300 129 F C 2.116 177.928 175.800 0.020 0.000 1.092 129 F CA 1.765 59.780 58.000 0.026 0.000 1.245 129 F CB -0.479 38.546 39.000 0.041 0.000 0.995 129 F HN 0.498 nan 8.300 nan 0.000 0.481 130 R N 0.587 120.131 120.500 -1.593 0.000 2.083 130 R HA -0.135 4.205 4.340 0.000 0.000 0.237 130 R C 2.313 178.314 176.300 -0.498 0.000 1.137 130 R CA 1.732 57.090 56.100 -1.237 0.000 0.951 130 R CB -0.693 28.989 30.300 -1.030 0.000 0.851 130 R HN 0.285 nan 8.270 nan 0.000 0.434 131 R N -0.093 120.209 120.500 -0.331 0.000 2.096 131 R HA -0.064 4.276 4.340 0.000 0.000 0.240 131 R C 2.171 178.407 176.300 -0.107 0.000 1.139 131 R CA 2.007 58.002 56.100 -0.174 0.000 0.952 131 R CB -0.845 29.389 30.300 -0.111 0.000 0.854 131 R HN 0.394 nan 8.270 nan 0.000 0.436 132 A N 0.408 123.180 122.820 -0.080 0.000 1.892 132 A HA -0.263 4.057 4.320 0.000 0.000 0.218 132 A C 2.145 179.730 177.584 0.002 0.000 1.188 132 A CA 2.016 54.040 52.037 -0.021 0.000 0.631 132 A CB -0.574 18.432 19.000 0.011 0.000 0.822 132 A HN 0.286 nan 8.150 nan 0.000 0.447 133 M N -0.977 118.620 119.600 -0.005 0.000 2.399 133 M HA -0.262 4.218 4.480 0.000 0.000 0.263 133 M C 2.375 178.762 176.300 0.146 0.000 1.067 133 M CA 2.528 57.875 55.300 0.079 0.000 1.084 133 M CB -0.711 31.933 32.600 0.073 0.000 1.252 133 M HN 0.485 nan 8.290 nan 0.000 0.454 134 K N 0.016 120.473 120.400 0.095 0.000 2.074 134 K HA -0.236 4.084 4.320 0.000 0.000 0.209 134 K C 2.095 178.773 176.600 0.130 0.000 1.048 134 K CA 1.806 58.219 56.287 0.209 0.000 0.926 134 K CB -0.081 32.393 32.500 -0.043 0.000 0.713 134 K HN 0.047 nan 8.250 nan 0.000 0.444 135 R N 0.168 120.696 120.500 0.046 0.000 2.094 135 R HA -0.141 4.199 4.340 0.000 0.000 0.239 135 R C 2.123 178.445 176.300 0.037 0.000 1.137 135 R CA 1.913 58.030 56.100 0.029 0.000 0.943 135 R CB -0.597 29.705 30.300 0.004 0.000 0.850 135 R HN 0.348 nan 8.270 nan 0.000 0.433 136 A N -0.466 122.377 122.820 0.038 0.000 1.902 136 A HA -0.114 4.206 4.320 0.000 0.000 0.217 136 A C 2.307 179.910 177.584 0.031 0.000 1.181 136 A CA 1.730 53.782 52.037 0.027 0.000 0.623 136 A CB -0.676 18.337 19.000 0.020 0.000 0.818 136 A HN 0.205 nan 8.150 nan 0.000 0.443 137 V N -0.495 119.453 119.914 0.056 0.000 2.237 137 V HA -0.325 3.795 4.120 0.000 0.000 0.245 137 V C 2.675 178.784 176.094 0.025 0.000 1.046 137 V CA 2.411 64.728 62.300 0.028 0.000 1.007 137 V CB -0.926 30.908 31.823 0.019 0.000 0.638 137 V HN 0.604 nan 8.190 nan 0.000 0.445 138 Q N 0.518 120.352 119.800 0.056 0.000 2.082 138 Q HA -0.268 4.072 4.340 0.000 0.000 0.211 138 Q C 1.958 177.973 176.000 0.024 0.000 1.002 138 Q CA 2.795 58.624 55.803 0.044 0.000 0.868 138 Q CB -0.615 28.153 28.738 0.050 0.000 0.931 138 Q HN 0.795 nan 8.270 nan 0.000 0.414 139 N N -0.934 117.778 118.700 0.020 0.000 2.025 139 N HA -0.193 4.547 4.740 0.000 0.000 0.194 139 N C 1.716 177.230 175.510 0.007 0.000 1.044 139 N CA 0.870 53.927 53.050 0.011 0.000 0.851 139 N CB -0.334 38.158 38.487 0.008 0.000 1.036 139 N HN 0.315 nan 8.380 nan 0.000 0.422 140 A N 1.334 124.157 122.820 0.006 0.000 1.892 140 A HA -0.218 4.102 4.320 0.000 0.000 0.218 140 A C 2.190 179.778 177.584 0.005 0.000 1.188 140 A CA 1.730 53.768 52.037 0.003 0.000 0.631 140 A CB -0.621 18.380 19.000 0.001 0.000 0.822 140 A HN 0.221 nan 8.150 nan 0.000 0.447 141 M N -0.980 118.623 119.600 0.005 0.000 2.296 141 M HA -0.040 4.440 4.480 0.000 0.000 0.265 141 M C 2.022 178.328 176.300 0.010 0.000 1.064 141 M CA 1.557 56.862 55.300 0.007 0.000 1.109 141 M CB -0.360 32.239 32.600 -0.001 0.000 1.396 141 M HN 0.506 nan 8.290 nan 0.000 0.430 142 R N -0.831 119.675 120.500 0.009 0.000 2.066 142 R HA 0.007 4.347 4.340 0.000 0.000 0.224 142 R C 1.396 177.700 176.300 0.006 0.000 1.122 142 R CA 0.759 56.864 56.100 0.009 0.000 0.974 142 R CB -0.120 30.186 30.300 0.010 0.000 0.871 142 R HN 0.254 nan 8.270 nan 0.000 0.435 143 L N 0.668 121.893 121.223 0.004 0.000 2.633 143 L HA 0.085 4.425 4.340 0.000 0.000 0.235 143 L C 1.164 178.033 176.870 -0.002 0.000 1.163 143 L CA 1.635 56.475 54.840 0.001 0.000 0.859 143 L CB -0.887 41.172 42.059 -0.001 0.000 0.973 143 L HN 0.619 nan 8.230 nan 0.000 0.451 144 G N -2.187 106.614 108.800 0.000 0.000 2.233 144 G HA2 0.352 4.312 3.960 0.000 0.000 0.162 144 G HA3 0.352 4.312 3.960 0.000 0.000 0.162 144 G C -0.339 174.561 174.900 0.001 0.000 1.327 144 G CA -0.222 44.876 45.100 -0.003 0.000 1.187 144 G HN 0.687 nan 8.290 nan 0.000 0.479 145 A N -1.201 121.611 122.820 -0.012 0.000 4.207 145 A HA 0.127 4.447 4.320 0.000 0.000 0.604 145 A C 0.660 178.265 177.584 0.035 0.000 0.810 145 A CA 1.920 53.952 52.037 -0.008 0.000 0.449 145 A CB -1.057 17.950 19.000 0.012 0.000 3.445 145 A HN 1.633 nan 8.150 nan 0.000 0.518 146 K N 0.130 120.591 120.400 0.101 0.000 2.438 146 K HA 0.420 4.740 4.320 0.000 0.000 0.206 146 K C 0.581 177.346 176.600 0.275 0.000 1.081 146 K CA 0.713 57.126 56.287 0.211 0.000 1.053 146 K CB 1.322 34.016 32.500 0.324 0.000 0.908 146 K HN 1.720 nan 8.250 nan 0.000 0.556 147 G N 1.303 110.260 108.800 0.261 0.000 2.691 147 G HA2 0.505 4.466 3.960 0.000 0.000 0.298 147 G HA3 0.505 4.466 3.960 0.000 0.000 0.298 147 G C -2.044 172.938 174.900 0.136 0.000 1.471 147 G CA -0.489 44.715 45.100 0.173 0.000 0.912 147 G HN 0.049 nan 8.290 nan 0.000 0.553 148 I N 0.144 120.742 120.570 0.046 0.000 2.841 148 I HA 0.787 4.957 4.170 0.000 0.000 0.298 148 I C -1.769 174.336 176.117 -0.020 0.000 1.304 148 I CA -1.136 60.188 61.300 0.041 0.000 1.019 148 I CB 2.411 40.412 38.000 0.002 0.000 1.282 148 I HN 0.532 nan 8.210 nan 0.000 0.432 149 K N 6.708 127.147 120.400 0.065 0.000 2.687 149 K HA 0.489 4.809 4.320 0.000 0.000 0.249 149 K C -2.166 174.531 176.600 0.161 0.000 0.994 149 K CA -0.480 55.818 56.287 0.018 0.000 0.913 149 K CB 1.784 34.269 32.500 -0.025 0.000 1.202 149 K HN 0.439 nan 8.250 nan 0.000 0.460 150 V N 2.964 122.896 119.914 0.029 0.000 2.644 150 V HA 0.382 4.502 4.120 0.000 0.000 0.295 150 V C -0.280 175.879 176.094 0.109 0.000 1.053 150 V CA -0.374 61.971 62.300 0.076 0.000 0.987 150 V CB 1.504 33.380 31.823 0.089 0.000 1.006 150 V HN 0.809 nan 8.190 nan 0.000 0.472 151 E N 2.727 123.015 120.200 0.146 0.000 2.317 151 E HA 0.467 4.817 4.350 0.000 0.000 0.270 151 E C -1.831 174.880 176.600 0.185 0.000 0.899 151 E CA -0.415 56.113 56.400 0.213 0.000 0.814 151 E CB 1.983 31.899 29.700 0.361 0.000 1.296 151 E HN 0.476 nan 8.360 nan 0.000 0.404 152 V N 3.618 123.663 119.914 0.219 0.000 2.407 152 V HA 0.237 4.357 4.120 0.000 0.000 0.278 152 V C 1.075 177.260 176.094 0.152 0.000 1.037 152 V CA -0.430 61.978 62.300 0.181 0.000 0.900 152 V CB 0.988 32.963 31.823 0.253 0.000 0.983 152 V HN 0.830 nan 8.190 nan 0.000 0.459 153 S N 4.870 120.635 115.700 0.109 0.000 2.534 153 S HA 0.291 4.761 4.470 0.000 0.000 0.241 153 S C 0.753 175.377 174.600 0.040 0.000 1.334 153 S CA 0.288 58.542 58.200 0.090 0.000 0.978 153 S CB -0.174 63.072 63.200 0.077 0.000 0.925 153 S HN 1.136 nan 8.310 nan 0.000 0.522 154 G N -2.316 106.499 108.800 0.025 0.000 2.535 154 G HA2 0.501 4.461 3.960 0.000 0.000 0.303 154 G HA3 0.501 4.461 3.960 0.000 0.000 0.303 154 G C -0.278 174.602 174.900 -0.034 0.000 1.237 154 G CA -0.886 44.206 45.100 -0.014 0.000 0.986 154 G HN 0.643 nan 8.290 nan 0.000 0.494 155 R N -2.041 118.425 120.500 -0.056 0.000 3.774 155 R HA -0.130 4.210 4.340 0.000 0.000 0.320 155 R C 0.215 176.472 176.300 -0.072 0.000 1.175 155 R CA 0.279 56.350 56.100 -0.047 0.000 0.849 155 R CB -2.428 27.879 30.300 0.012 0.000 1.365 155 R HN 0.527 nan 8.270 nan 0.000 0.502 156 L N -0.046 121.053 121.223 -0.206 0.000 2.453 156 L HA 0.222 4.562 4.340 0.000 0.000 0.272 156 L C 1.862 178.590 176.870 -0.238 0.000 1.182 156 L CA 1.057 55.647 54.840 -0.418 0.000 0.858 156 L CB 0.465 41.912 42.059 -1.021 0.000 1.120 156 L HN 0.492 nan 8.230 nan 0.000 0.474 157 G N 1.817 110.563 108.800 -0.090 0.000 2.196 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.268 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.268 157 G C 0.957 175.918 174.900 0.102 0.000 0.975 157 G CA 0.506 45.643 45.100 0.061 0.000 0.648 157 G HN 1.603 nan 8.290 nan 0.000 0.538 158 G N -1.182 107.673 108.800 0.091 0.000 2.136 158 G HA2 0.219 4.179 3.960 0.000 0.000 0.242 158 G HA3 0.219 4.179 3.960 0.000 0.000 0.242 158 G C 0.789 175.586 174.900 -0.172 0.000 0.989 158 G CA 1.009 46.109 45.100 0.001 0.000 0.682 158 G HN 2.307 nan 8.290 nan 0.000 0.522 159 A N -0.205 122.554 122.820 -0.101 0.000 2.507 159 A HA 0.530 4.850 4.320 0.000 0.000 0.235 159 A C 1.269 178.777 177.584 -0.126 0.000 1.070 159 A CA 1.158 53.137 52.037 -0.098 0.000 0.768 159 A CB 0.207 19.164 19.000 -0.072 0.000 1.011 159 A HN 0.522 nan 8.150 nan 0.000 0.502 160 E N 0.310 120.446 120.200 -0.107 0.000 2.204 160 E HA -0.106 4.244 4.350 0.000 0.000 0.195 160 E C -0.243 176.310 176.600 -0.079 0.000 0.990 160 E CA 0.852 57.190 56.400 -0.103 0.000 0.821 160 E CB -0.104 29.550 29.700 -0.076 0.000 0.750 160 E HN 0.667 nan 8.360 nan 0.000 0.477 161 I N 1.087 121.619 120.570 -0.064 0.000 2.355 161 I HA 0.237 4.407 4.170 0.000 0.000 0.288 161 I C -0.117 175.970 176.117 -0.050 0.000 0.999 161 I CA -0.881 60.390 61.300 -0.048 0.000 1.163 161 I CB 1.567 39.545 38.000 -0.036 0.000 1.316 161 I HN -0.097 nan 8.210 nan 0.000 0.454 162 A N 7.073 129.867 122.820 -0.042 0.000 2.498 162 A HA 0.550 4.870 4.320 0.000 0.000 0.239 162 A C 0.110 177.676 177.584 -0.030 0.000 1.068 162 A CA 0.017 52.031 52.037 -0.039 0.000 0.766 162 A CB 0.182 19.170 19.000 -0.020 0.000 1.003 162 A HN 0.890 nan 8.150 nan 0.000 0.497 163 R N 0.691 121.167 120.500 -0.040 0.000 2.548 163 R HA 0.575 4.915 4.340 0.000 0.000 0.280 163 R C -1.153 175.145 176.300 -0.003 0.000 1.061 163 R CA -0.470 55.618 56.100 -0.019 0.000 0.915 163 R CB 0.778 31.062 30.300 -0.027 0.000 1.210 163 R HN 0.381 nan 8.270 nan 0.000 0.442 164 T N 2.022 116.609 114.554 0.054 0.000 2.869 164 T HA 0.165 4.515 4.350 0.000 0.000 0.295 164 T C -0.259 174.554 174.700 0.188 0.000 0.987 164 T CA -0.220 61.955 62.100 0.124 0.000 1.109 164 T CB 1.130 70.104 68.868 0.176 0.000 0.932 164 T HN 0.519 nan 8.240 nan 0.000 0.518 165 E N 1.299 121.649 120.200 0.250 0.000 2.250 165 E HA 0.370 4.720 4.350 0.000 0.000 0.269 165 E C -0.475 176.425 176.600 0.500 0.000 1.018 165 E CA -0.634 55.983 56.400 0.361 0.000 0.873 165 E CB 0.919 30.904 29.700 0.476 0.000 1.134 165 E HN 0.677 nan 8.360 nan 0.000 0.403 166 W N 2.461 123.884 121.300 0.205 0.000 2.953 166 W HA 0.227 4.887 4.660 0.000 0.000 0.645 166 W C -0.489 176.210 176.519 0.299 0.000 2.257 166 W CA -0.073 57.394 57.345 0.204 0.000 0.975 166 W CB 0.124 29.673 29.460 0.148 0.000 3.159 166 W HN 0.412 nan 8.180 nan 0.000 0.653 167 Y N 2.008 122.387 120.300 0.132 0.000 2.561 167 Y HA -0.108 4.442 4.550 0.000 0.000 0.022 167 Y C -0.439 175.347 175.900 -0.190 0.000 1.761 167 Y CA 0.526 58.627 58.100 0.002 0.000 1.381 167 Y CB -0.515 37.972 38.460 0.045 0.000 2.030 167 Y HN 0.359 nan 8.280 nan 0.000 0.262 168 R N 4.659 124.835 120.500 -0.541 0.000 2.979 168 R HA 0.401 4.741 4.340 0.000 0.000 0.245 168 R C -1.825 174.244 176.300 -0.385 0.000 1.104 168 R CA -0.296 55.514 56.100 -0.484 0.000 1.056 168 R CB 1.368 31.427 30.300 -0.401 0.000 1.265 168 R HN 0.809 nan 8.270 nan 0.000 0.470 169 E N 1.116 121.119 120.200 -0.328 0.000 2.263 169 E HA 0.661 5.011 4.350 0.000 0.000 0.264 169 E C -0.305 176.233 176.600 -0.103 0.000 0.923 169 E CA -0.360 55.924 56.400 -0.192 0.000 0.802 169 E CB 1.800 31.390 29.700 -0.183 0.000 1.228 169 E HN 0.949 nan 8.360 nan 0.000 0.417 170 G N 1.390 110.154 108.800 -0.060 0.000 2.860 170 G HA2 -0.263 3.697 3.960 0.000 0.000 0.553 170 G HA3 -0.263 3.697 3.960 0.000 0.000 0.553 170 G C -0.566 174.296 174.900 -0.064 0.000 1.439 170 G CA -0.276 44.807 45.100 -0.028 0.000 0.879 170 G HN 0.625 nan 8.290 nan 0.000 0.545 171 R N -1.176 119.270 120.500 -0.090 0.000 2.308 171 R HA 0.594 4.935 4.340 0.000 0.000 0.305 171 R C -0.509 175.590 176.300 -0.337 0.000 1.053 171 R CA -0.689 55.285 56.100 -0.210 0.000 0.957 171 R CB 1.470 31.613 30.300 -0.262 0.000 1.022 171 R HN 0.678 nan 8.270 nan 0.000 0.461 172 V N 3.905 123.644 119.914 -0.291 0.000 2.384 172 V HA 0.215 4.335 4.120 0.000 0.000 0.257 172 V C -2.060 173.885 176.094 -0.249 0.000 0.969 172 V CA -1.356 60.792 62.300 -0.254 0.000 0.910 172 V CB 1.031 32.776 31.823 -0.129 0.000 1.150 172 V HN 0.863 nan 8.190 nan 0.000 0.481 173 P HA 0.217 nan 4.420 nan 0.000 0.268 173 P C 0.556 177.816 177.300 -0.066 0.000 1.541 173 P CA -0.160 62.833 63.100 -0.179 0.000 1.093 173 P CB 1.213 32.782 31.700 -0.219 0.000 1.551 174 L N 1.716 122.909 121.223 -0.050 0.000 2.376 174 L HA -0.061 4.280 4.340 0.000 0.000 0.219 174 L C 2.137 178.981 176.870 -0.043 0.000 1.133 174 L CA 1.424 56.237 54.840 -0.045 0.000 0.816 174 L CB -1.310 40.667 42.059 -0.137 0.000 0.933 174 L HN 0.359 nan 8.230 nan 0.000 0.449 175 H N -1.373 117.659 119.070 -0.063 0.000 2.529 175 H HA 0.060 4.616 4.556 0.000 0.000 0.277 175 H C 0.448 175.762 175.328 -0.023 0.000 0.999 175 H CA 0.516 56.539 56.048 -0.043 0.000 1.256 175 H CB 0.055 29.788 29.762 -0.048 0.000 1.402 175 H HN 0.117 nan 8.280 nan 0.000 0.566 176 T N 1.776 116.380 114.554 0.083 0.000 2.738 176 T HA 0.086 4.436 4.350 0.000 0.000 0.294 176 T C 1.504 176.238 174.700 0.057 0.000 0.914 176 T CA -0.163 61.976 62.100 0.064 0.000 1.052 176 T CB 0.554 69.457 68.868 0.060 0.000 0.897 176 T HN 0.241 nan 8.240 nan 0.000 0.522 177 L N 2.419 123.665 121.223 0.039 0.000 2.046 177 L HA 0.014 4.354 4.340 0.000 0.000 0.208 177 L C 2.294 179.188 176.870 0.040 0.000 1.077 177 L CA 1.116 55.971 54.840 0.025 0.000 0.747 177 L CB -0.214 41.852 42.059 0.012 0.000 0.896 177 L HN 0.470 nan 8.230 nan 0.000 0.432 178 R N 0.529 121.060 120.500 0.051 0.000 4.680 178 R HA 0.207 4.547 4.340 0.000 0.000 0.222 178 R C 0.427 176.789 176.300 0.104 0.000 1.803 178 R CA 0.443 56.577 56.100 0.058 0.000 1.560 178 R CB 0.147 30.476 30.300 0.048 0.000 1.412 178 R HN 0.250 nan 8.270 nan 0.000 0.815 179 A N 1.175 124.077 122.820 0.136 0.000 2.141 179 A HA 0.056 4.376 4.320 0.000 0.000 0.196 179 A C 0.011 177.715 177.584 0.199 0.000 1.502 179 A CA 0.452 52.660 52.037 0.285 0.000 1.075 179 A CB 0.210 19.412 19.000 0.336 0.000 1.217 179 A HN 0.722 nan 8.150 nan 0.000 0.477 180 D N -0.788 119.675 120.400 0.105 0.000 5.070 180 D HA -0.099 4.541 4.640 0.000 0.000 0.239 180 D C -0.973 175.367 176.300 0.067 0.000 1.194 180 D CA 0.574 54.597 54.000 0.038 0.000 1.284 180 D CB -1.106 39.669 40.800 -0.042 0.000 0.729 180 D HN 0.275 nan 8.370 nan 0.000 0.365 181 I N 3.122 123.763 120.570 0.118 0.000 2.498 181 I HA 0.304 4.474 4.170 0.000 0.000 0.290 181 I C -0.164 176.037 176.117 0.139 0.000 1.032 181 I CA -0.750 60.655 61.300 0.176 0.000 1.073 181 I CB 1.905 40.072 38.000 0.279 0.000 1.251 181 I HN 0.308 nan 8.210 nan 0.000 0.426 182 D N 5.132 125.593 120.400 0.102 0.000 2.453 182 D HA 0.077 4.717 4.640 0.000 0.000 0.223 182 D C -1.232 175.100 176.300 0.053 0.000 1.183 182 D CA 0.121 54.154 54.000 0.054 0.000 0.933 182 D CB 0.003 40.806 40.800 0.005 0.000 1.038 182 D HN 0.354 nan 8.370 nan 0.000 0.513 183 Y N 3.092 123.344 120.300 -0.081 0.000 2.360 183 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 183 Y C -0.750 175.017 175.900 -0.222 0.000 1.039 183 Y CA -0.681 57.273 58.100 -0.243 0.000 1.109 183 Y CB 0.948 39.261 38.460 -0.245 0.000 1.201 183 Y HN 0.334 nan 8.280 nan 0.000 0.458 184 N N 1.758 119.777 118.700 -1.135 0.000 3.043 184 N HA 0.433 5.173 4.740 0.000 0.000 0.243 184 N C -1.627 173.357 175.510 -0.877 0.000 1.347 184 N CA -0.556 51.983 53.050 -0.853 0.000 0.896 184 N CB 1.762 40.020 38.487 -0.382 0.000 1.501 184 N HN 0.767 nan 8.380 nan 0.000 0.504 185 T N -1.477 112.739 114.554 -0.564 0.000 2.858 185 T HA 0.861 5.211 4.350 0.000 0.000 0.285 185 T C -1.247 173.328 174.700 -0.208 0.000 1.052 185 T CA -0.542 61.328 62.100 -0.382 0.000 1.009 185 T CB 1.450 70.148 68.868 -0.283 0.000 1.241 185 T HN 0.587 nan 8.240 nan 0.000 0.542 186 S N -0.405 115.211 115.700 -0.140 0.000 2.546 186 S HA 0.326 4.796 4.470 0.000 0.000 0.303 186 S C -1.311 173.254 174.600 -0.059 0.000 1.067 186 S CA -1.043 57.100 58.200 -0.095 0.000 0.944 186 S CB 0.370 63.508 63.200 -0.103 0.000 1.155 186 S HN 0.872 nan 8.310 nan 0.000 0.449 187 E N 1.737 121.914 120.200 -0.038 0.000 2.316 187 E HA 0.522 4.872 4.350 0.000 0.000 0.275 187 E C -0.098 176.484 176.600 -0.031 0.000 1.029 187 E CA -0.472 55.937 56.400 0.015 0.000 0.871 187 E CB 1.214 30.978 29.700 0.106 0.000 1.022 187 E HN 0.801 nan 8.360 nan 0.000 0.418 188 A N 4.254 127.100 122.820 0.043 0.000 2.341 188 A HA 0.199 4.519 4.320 0.000 0.000 0.326 188 A C -0.783 176.891 177.584 0.150 0.000 1.402 188 A CA -0.523 51.532 52.037 0.031 0.000 0.957 188 A CB -0.140 18.882 19.000 0.037 0.000 1.151 188 A HN 0.700 nan 8.150 nan 0.000 0.533 189 H N 2.631 121.702 119.070 0.002 0.000 3.157 189 H HA 0.144 4.700 4.556 0.000 0.000 0.260 189 H C 0.387 175.706 175.328 -0.015 0.000 1.232 189 H CA -0.237 55.811 56.048 0.001 0.000 1.488 189 H CB 0.325 30.086 29.762 -0.003 0.000 1.548 189 H HN 0.621 nan 8.280 nan 0.000 0.487 190 T N 0.875 115.487 114.554 0.097 0.000 2.788 190 T HA -0.060 4.290 4.350 0.000 0.000 0.280 190 T C 1.983 176.637 174.700 -0.076 0.000 0.984 190 T CA -0.144 61.949 62.100 -0.011 0.000 0.972 190 T CB 1.044 69.904 68.868 -0.013 0.000 1.039 190 T HN 0.732 nan 8.240 nan 0.000 0.530 191 T N -1.126 113.279 114.554 -0.249 0.000 2.946 191 T HA -0.177 4.173 4.350 0.000 0.000 0.271 191 T C 0.471 175.079 174.700 -0.152 0.000 1.104 191 T CA 1.067 63.012 62.100 -0.258 0.000 1.114 191 T CB -0.565 68.066 68.868 -0.395 0.000 0.867 191 T HN 0.751 nan 8.240 nan 0.000 0.513 192 Y N -0.985 119.319 120.300 0.008 0.000 2.721 192 Y HA 0.679 5.229 4.550 0.000 0.000 0.284 192 Y C 0.067 175.963 175.900 -0.007 0.000 0.976 192 Y CA -2.084 56.014 58.100 -0.003 0.000 1.142 192 Y CB 0.032 38.490 38.460 -0.003 0.000 1.168 192 Y HN 0.429 nan 8.280 nan 0.000 0.615 193 G N -0.273 108.644 108.800 0.194 0.000 2.435 193 G HA2 0.275 4.235 3.960 0.000 0.000 0.603 193 G HA3 0.275 4.235 3.960 0.000 0.000 0.603 193 G C -1.435 173.522 174.900 0.095 0.000 1.496 193 G CA -0.655 44.520 45.100 0.125 0.000 0.896 193 G HN 0.377 nan 8.290 nan 0.000 0.657 194 V N 1.769 121.717 119.914 0.056 0.000 3.003 194 V HA 0.607 4.727 4.120 0.000 0.000 0.305 194 V C 0.943 177.095 176.094 0.097 0.000 1.078 194 V CA -0.135 62.221 62.300 0.094 0.000 1.083 194 V CB 1.434 33.298 31.823 0.069 0.000 1.039 194 V HN 0.654 nan 8.190 nan 0.000 0.481 195 I N 2.170 122.806 120.570 0.111 0.000 2.560 195 I HA 0.338 4.508 4.170 0.000 0.000 0.278 195 I C 0.689 176.850 176.117 0.072 0.000 1.089 195 I CA -0.286 61.062 61.300 0.079 0.000 1.086 195 I CB 1.353 39.396 38.000 0.072 0.000 1.202 195 I HN 0.768 nan 8.210 nan 0.000 0.471 196 G N 4.511 113.352 108.800 0.068 0.000 2.614 196 G HA2 0.439 4.399 3.960 0.000 0.000 0.239 196 G HA3 0.439 4.399 3.960 0.000 0.000 0.239 196 G C -0.502 174.423 174.900 0.042 0.000 1.240 196 G CA 0.040 45.172 45.100 0.054 0.000 0.842 196 G HN 0.324 nan 8.290 nan 0.000 0.584 197 V N 1.213 121.126 119.914 -0.003 0.000 2.777 197 V HA 0.453 4.573 4.120 0.000 0.000 0.306 197 V C -0.543 175.463 176.094 -0.147 0.000 1.112 197 V CA -0.880 61.400 62.300 -0.034 0.000 0.917 197 V CB 2.243 34.043 31.823 -0.038 0.000 1.018 197 V HN 0.834 nan 8.190 nan 0.000 0.426 198 K N 3.331 123.615 120.400 -0.195 0.000 2.471 198 K HA 0.774 5.094 4.320 0.000 0.000 0.252 198 K C -1.052 175.171 176.600 -0.628 0.000 0.938 198 K CA -0.766 55.203 56.287 -0.530 0.000 0.796 198 K CB 2.677 34.848 32.500 -0.547 0.000 1.161 198 K HN 0.583 nan 8.250 nan 0.000 0.425 199 V N -0.988 118.481 119.914 -0.743 0.000 2.495 199 V HA 0.592 4.712 4.120 0.000 0.000 0.298 199 V C -1.052 174.759 176.094 -0.471 0.000 1.031 199 V CA -0.711 61.327 62.300 -0.436 0.000 0.871 199 V CB 1.079 32.743 31.823 -0.264 0.000 0.988 199 V HN 0.736 nan 8.190 nan 0.000 0.432 200 W N 5.394 126.707 121.300 0.023 0.000 2.393 200 W HA 0.631 5.291 4.660 0.000 0.000 0.315 200 W C -0.942 175.600 176.519 0.038 0.000 1.009 200 W CA -0.845 56.542 57.345 0.070 0.000 1.313 200 W CB 1.907 31.387 29.460 0.032 0.000 1.269 200 W HN 0.572 nan 8.180 nan 0.000 0.420 201 I N 4.199 124.895 120.570 0.209 0.000 2.354 201 I HA 0.206 4.376 4.170 0.000 0.000 0.286 201 I C -0.556 175.673 176.117 0.187 0.000 1.007 201 I CA -0.815 60.575 61.300 0.150 0.000 1.167 201 I CB 0.987 39.021 38.000 0.056 0.000 1.320 201 I HN 0.107 nan 8.210 nan 0.000 0.458 202 F N 7.575 127.559 119.950 0.057 0.000 2.371 202 F HA 0.372 4.899 4.527 0.000 0.000 0.363 202 F C 0.781 176.594 175.800 0.023 0.000 1.122 202 F CA -0.274 57.751 58.000 0.041 0.000 1.129 202 F CB 0.742 39.761 39.000 0.031 0.000 1.173 202 F HN 0.370 nan 8.300 nan 0.000 0.489 203 K N 3.824 123.906 120.400 -0.531 0.000 2.078 203 K HA 0.415 4.735 4.320 0.000 0.000 0.203 203 K C 0.632 176.830 176.600 -0.670 0.000 1.043 203 K CA 0.543 56.571 56.287 -0.433 0.000 0.960 203 K CB 0.127 32.481 32.500 -0.244 0.000 0.761 203 K HN 0.691 nan 8.250 nan 0.000 0.448 204 G N 0.150 108.389 108.800 -0.935 0.000 2.732 204 G HA2 0.131 4.091 3.960 0.000 0.000 0.296 204 G HA3 0.131 4.091 3.960 0.000 0.000 0.296 204 G C -0.529 174.085 174.900 -0.478 0.000 1.448 204 G CA -0.598 44.104 45.100 -0.662 0.000 0.911 204 G HN -0.133 nan 8.290 nan 0.000 0.528 205 E N 0.083 120.257 120.200 -0.044 0.000 1.905 205 E HA -0.132 4.218 4.350 0.000 0.000 0.218 205 E C 1.575 178.214 176.600 0.065 0.000 0.928 205 E CA 0.430 56.942 56.400 0.188 0.000 0.928 205 E CB 0.014 29.837 29.700 0.206 0.000 0.815 205 E HN 0.374 nan 8.360 nan 0.000 0.590 206 I N 0.000 120.599 120.570 0.049 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.316 61.300 0.026 0.000 1.566 206 I CB 0.000 38.012 38.000 0.020 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494