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 3cii_1_D DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.307 174.600 -0.488 0.000 1.055 2 S CA 0.000 58.065 58.200 -0.226 0.000 1.107 2 S CB 0.000 63.109 63.200 -0.152 0.000 0.593 3 H N 0.927 119.976 119.070 -0.035 0.000 2.930 3 H HA 0.758 5.314 4.556 -0.000 0.000 0.371 3 H C -0.879 174.439 175.328 -0.016 0.000 1.169 3 H CA -0.722 55.311 56.048 -0.025 0.000 1.157 3 H CB 2.168 31.892 29.762 -0.064 0.000 1.789 3 H HN 0.736 nan 8.280 nan 0.000 0.547 4 S N 1.537 117.322 115.700 0.142 0.000 2.540 4 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 4 S C -1.127 173.556 174.600 0.138 0.000 1.123 4 S CA -0.917 57.343 58.200 0.101 0.000 0.907 4 S CB 2.282 65.533 63.200 0.086 0.000 1.081 4 S HN 0.315 nan 8.310 nan 0.000 0.476 5 L N 2.295 123.599 121.223 0.135 0.000 2.599 5 L HA 0.507 4.847 4.340 -0.000 0.000 0.241 5 L C -0.680 176.299 176.870 0.180 0.000 1.207 5 L CA -0.321 54.653 54.840 0.223 0.000 0.987 5 L CB -0.253 42.008 42.059 0.337 0.000 1.318 5 L HN 0.726 nan 8.230 nan 0.000 0.458 6 K N 2.539 122.955 120.400 0.027 0.000 2.276 6 K HA 0.387 4.707 4.320 -0.000 0.000 0.283 6 K C -1.177 175.099 176.600 -0.539 0.000 1.044 6 K CA -0.116 56.013 56.287 -0.264 0.000 0.944 6 K CB 0.870 33.161 32.500 -0.348 0.000 1.012 6 K HN 0.184 nan 8.250 nan 0.000 0.472 7 Y N 1.429 121.169 120.300 -0.934 0.000 2.509 7 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 7 Y C -0.559 174.494 175.900 -1.412 0.000 1.038 7 Y CA -0.839 56.625 58.100 -1.060 0.000 1.089 7 Y CB 1.353 39.235 38.460 -0.965 0.000 1.241 7 Y HN 0.395 nan 8.280 nan 0.000 0.468 8 F N 2.289 121.883 119.950 -0.594 0.000 2.579 8 F HA 0.372 4.899 4.527 -0.000 0.000 0.325 8 F C -0.643 174.823 175.800 -0.556 0.000 1.162 8 F CA -0.915 56.778 58.000 -0.512 0.000 0.946 8 F CB 1.214 40.012 39.000 -0.338 0.000 1.211 8 F HN 0.402 nan 8.300 nan 0.000 0.447 9 H N 1.943 121.023 119.070 0.018 0.000 2.505 9 H HA 0.509 5.065 4.556 -0.000 0.000 0.338 9 H C -0.817 174.430 175.328 -0.135 0.000 1.057 9 H CA -0.729 55.227 56.048 -0.155 0.000 1.202 9 H CB 2.171 31.890 29.762 -0.071 0.000 1.466 9 H HN 0.450 nan 8.280 nan 0.000 0.499 10 T N 1.870 116.300 114.554 -0.205 0.000 2.879 10 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 10 T C -0.089 174.536 174.700 -0.124 0.000 0.993 10 T CA -0.637 61.410 62.100 -0.090 0.000 0.975 10 T CB 1.826 70.650 68.868 -0.074 0.000 0.981 10 T HN 0.429 nan 8.240 nan 0.000 0.439 11 S N 2.137 117.902 115.700 0.108 0.000 2.561 11 S HA 0.680 5.150 4.470 -0.000 0.000 0.303 11 S C -0.829 173.888 174.600 0.194 0.000 1.110 11 S CA -0.536 57.817 58.200 0.254 0.000 1.034 11 S CB 0.733 64.245 63.200 0.520 0.000 1.010 11 S HN 0.506 nan 8.310 nan 0.000 0.482 12 V N 4.777 124.780 119.914 0.147 0.000 2.407 12 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 12 V C 0.139 176.292 176.094 0.098 0.000 1.018 12 V CA -0.871 61.484 62.300 0.093 0.000 0.842 12 V CB 1.615 33.463 31.823 0.041 0.000 0.996 12 V HN 0.954 nan 8.190 nan 0.000 0.426 13 S N 5.619 121.380 115.700 0.100 0.000 2.505 13 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 13 S C -0.138 174.499 174.600 0.061 0.000 1.274 13 S CA -0.613 57.646 58.200 0.098 0.000 1.053 13 S CB 0.435 63.713 63.200 0.130 0.000 0.919 13 S HN 0.689 nan 8.310 nan 0.000 0.490 14 R N 3.563 124.094 120.500 0.051 0.000 2.310 14 R HA 0.320 4.660 4.340 -0.000 0.000 0.316 14 R C -2.106 174.211 176.300 0.030 0.000 1.004 14 R CA -2.020 54.098 56.100 0.030 0.000 0.900 14 R CB 1.140 31.453 30.300 0.023 0.000 1.152 14 R HN 0.469 nan 8.270 nan 0.000 0.513 15 P HA -0.135 nan 4.420 nan 0.000 0.218 15 P C 1.193 178.503 177.300 0.016 0.000 1.148 15 P CA 1.060 64.175 63.100 0.026 0.000 0.822 15 P CB 0.386 32.101 31.700 0.025 0.000 0.784 16 G N -1.650 107.157 108.800 0.011 0.000 2.464 16 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 16 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 16 G C 1.135 176.039 174.900 0.007 0.000 1.138 16 G CA 0.260 45.364 45.100 0.007 0.000 0.793 16 G HN 0.183 nan 8.290 nan 0.000 0.539 17 R N -0.825 119.681 120.500 0.010 0.000 2.650 17 R HA 0.588 4.928 4.340 -0.000 0.000 0.232 17 R C 1.651 177.959 176.300 0.013 0.000 1.247 17 R CA 0.559 56.666 56.100 0.011 0.000 1.061 17 R CB -0.063 30.245 30.300 0.013 0.000 1.279 17 R HN 0.083 nan 8.270 nan 0.000 0.549 18 G N -0.906 107.903 108.800 0.015 0.000 2.598 18 G HA2 0.033 3.993 3.960 -0.000 0.000 0.225 18 G HA3 0.033 3.993 3.960 -0.000 0.000 0.225 18 G C -0.578 174.337 174.900 0.024 0.000 1.631 18 G CA -0.136 44.973 45.100 0.016 0.000 0.821 18 G HN 0.475 nan 8.290 nan 0.000 0.610 19 E N 2.432 122.647 120.200 0.025 0.000 2.465 19 E HA 0.175 4.525 4.350 -0.000 0.000 0.260 19 E C -2.013 174.619 176.600 0.054 0.000 0.980 19 E CA -1.085 55.337 56.400 0.037 0.000 0.927 19 E CB 0.802 30.523 29.700 0.035 0.000 0.934 19 E HN 0.113 nan 8.360 nan 0.000 0.459 20 P HA 0.075 nan 4.420 nan 0.000 0.274 20 P C -0.987 176.393 177.300 0.133 0.000 1.231 20 P CA -0.372 62.791 63.100 0.105 0.000 0.790 20 P CB 0.763 32.546 31.700 0.140 0.000 0.951 21 R N 2.376 122.945 120.500 0.115 0.000 2.370 21 R HA 0.285 4.625 4.340 -0.000 0.000 0.309 21 R C -1.365 175.053 176.300 0.196 0.000 1.059 21 R CA 0.160 56.327 56.100 0.110 0.000 0.981 21 R CB -1.056 29.273 30.300 0.048 0.000 0.972 21 R HN 0.435 nan 8.270 nan 0.000 0.437 22 F N 5.953 125.924 119.950 0.035 0.000 2.507 22 F HA 0.562 5.089 4.527 -0.000 0.000 0.328 22 F C -1.008 174.842 175.800 0.084 0.000 1.136 22 F CA -0.853 57.198 58.000 0.085 0.000 0.930 22 F CB 1.060 40.152 39.000 0.153 0.000 1.166 22 F HN 0.416 nan 8.300 nan 0.000 0.436 23 I N 4.464 124.802 120.570 -0.387 0.000 2.533 23 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 23 I C -0.885 175.099 176.117 -0.221 0.000 1.056 23 I CA -0.472 60.708 61.300 -0.199 0.000 1.057 23 I CB 2.336 40.260 38.000 -0.126 0.000 1.240 23 I HN 0.437 nan 8.210 nan 0.000 0.423 24 S N 4.582 120.306 115.700 0.040 0.000 2.526 24 S HA 0.779 5.249 4.470 -0.000 0.000 0.293 24 S C -0.824 173.805 174.600 0.048 0.000 1.092 24 S CA -0.682 57.574 58.200 0.093 0.000 0.980 24 S CB 2.360 65.769 63.200 0.347 0.000 1.048 24 S HN 0.427 nan 8.310 nan 0.000 0.483 25 V N -0.001 119.893 119.914 -0.035 0.000 2.668 25 V HA 0.931 5.051 4.120 -0.000 0.000 0.304 25 V C 0.056 175.992 176.094 -0.264 0.000 1.071 25 V CA -0.836 61.427 62.300 -0.061 0.000 0.894 25 V CB 1.193 33.109 31.823 0.154 0.000 1.008 25 V HN 0.900 nan 8.190 nan 0.000 0.425 26 G N 2.832 111.223 108.800 -0.682 0.000 2.356 26 G HA2 0.637 4.597 3.960 -0.000 0.000 0.322 26 G HA3 0.637 4.597 3.960 -0.000 0.000 0.322 26 G C -1.708 172.875 174.900 -0.528 0.000 1.125 26 G CA -0.549 43.773 45.100 -1.296 0.000 0.885 26 G HN 0.631 nan 8.290 nan 0.000 0.467 27 Y N 1.403 121.522 120.300 -0.302 0.000 2.326 27 Y HA 0.359 4.909 4.550 -0.000 0.000 0.331 27 Y C 0.008 176.052 175.900 0.239 0.000 0.962 27 Y CA -0.751 57.414 58.100 0.108 0.000 1.167 27 Y CB 2.428 40.918 38.460 0.050 0.000 1.148 27 Y HN 0.322 nan 8.280 nan 0.000 0.463 28 V N 5.510 125.645 119.914 0.368 0.000 2.385 28 V HA 0.166 4.286 4.120 -0.000 0.000 0.269 28 V C 0.112 176.358 176.094 0.253 0.000 1.043 28 V CA -0.257 62.157 62.300 0.190 0.000 0.906 28 V CB 0.639 32.456 31.823 -0.009 0.000 0.995 28 V HN 0.930 nan 8.190 nan 0.000 0.467 29 D N 3.597 124.138 120.400 0.236 0.000 4.317 29 D HA -0.250 4.390 4.640 -0.000 0.000 0.206 29 D C 0.652 177.105 176.300 0.255 0.000 0.647 29 D CA 2.229 56.357 54.000 0.213 0.000 1.051 29 D CB -0.398 40.537 40.800 0.225 0.000 0.501 29 D HN 0.735 nan 8.370 nan 0.000 0.419 30 D N 0.167 120.705 120.400 0.230 0.000 2.804 30 D HA 0.258 4.898 4.640 -0.000 0.000 0.308 30 D C -0.737 175.701 176.300 0.229 0.000 1.371 30 D CA 0.172 54.315 54.000 0.239 0.000 0.823 30 D CB 0.591 41.404 40.800 0.022 0.000 1.126 30 D HN 0.024 nan 8.370 nan 0.000 0.467 31 T N 0.826 115.521 114.554 0.235 0.000 2.847 31 T HA 0.159 4.509 4.350 -0.000 0.000 0.291 31 T C -0.081 174.523 174.700 -0.160 0.000 0.998 31 T CA -0.524 61.662 62.100 0.144 0.000 0.967 31 T CB 2.436 71.544 68.868 0.400 0.000 0.954 31 T HN -0.025 nan 8.240 nan 0.000 0.441 32 Q N 3.430 122.852 119.800 -0.629 0.000 2.262 32 Q HA 0.137 4.477 4.340 -0.000 0.000 0.272 32 Q C -0.143 175.726 176.000 -0.219 0.000 1.076 32 Q CA 0.122 55.473 55.803 -0.752 0.000 0.905 32 Q CB 0.195 28.525 28.738 -0.680 0.000 1.182 32 Q HN 0.811 nan 8.270 nan 0.000 0.390 33 F N 3.124 122.869 119.950 -0.340 0.000 2.592 33 F HA 0.247 4.774 4.527 -0.000 0.000 0.280 33 F C 0.067 175.719 175.800 -0.245 0.000 1.083 33 F CA -0.339 57.447 58.000 -0.357 0.000 1.365 33 F CB -0.109 38.551 39.000 -0.567 0.000 1.100 33 F HN 0.154 nan 8.300 nan 0.000 0.633 34 V N 0.809 120.201 119.914 -0.870 0.000 2.769 34 V HA 0.895 5.015 4.120 -0.000 0.000 0.312 34 V C -0.604 175.313 176.094 -0.296 0.000 1.061 34 V CA -0.975 61.077 62.300 -0.412 0.000 0.931 34 V CB 1.717 33.377 31.823 -0.271 0.000 1.010 34 V HN 0.651 nan 8.190 nan 0.000 0.433 35 R N 2.657 123.106 120.500 -0.085 0.000 2.869 35 R HA 0.886 5.226 4.340 -0.000 0.000 0.263 35 R C -1.776 174.615 176.300 0.151 0.000 1.066 35 R CA -0.720 55.376 56.100 -0.007 0.000 0.960 35 R CB 1.873 32.146 30.300 -0.044 0.000 1.221 35 R HN 0.901 nan 8.270 nan 0.000 0.474 36 F N 0.584 120.531 119.950 -0.005 0.000 2.596 36 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 36 F C -1.929 173.891 175.800 0.033 0.000 1.116 36 F CA -0.541 57.481 58.000 0.038 0.000 0.957 36 F CB 2.477 41.548 39.000 0.119 0.000 1.250 36 F HN 0.685 nan 8.300 nan 0.000 0.444 37 D N 4.059 123.946 120.400 -0.854 0.000 2.891 37 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 37 D C -0.336 175.523 176.300 -0.735 0.000 1.321 37 D CA -0.341 53.272 54.000 -0.646 0.000 0.929 37 D CB 1.254 41.880 40.800 -0.289 0.000 1.551 37 D HN 0.681 nan 8.370 nan 0.000 0.574 38 N N 2.017 120.388 118.700 -0.549 0.000 2.521 38 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 38 N C 0.538 175.964 175.510 -0.140 0.000 1.146 38 N CA 0.353 53.239 53.050 -0.273 0.000 0.893 38 N CB 0.289 38.744 38.487 -0.053 0.000 0.975 38 N HN 0.255 nan 8.380 nan 0.000 0.451 39 D N 0.087 120.402 120.400 -0.141 0.000 2.305 39 D HA 0.251 4.891 4.640 -0.000 0.000 0.206 39 D C 0.684 176.933 176.300 -0.086 0.000 0.974 39 D CA 0.280 54.228 54.000 -0.086 0.000 0.871 39 D CB 0.170 40.929 40.800 -0.068 0.000 0.947 39 D HN 0.409 nan 8.370 nan 0.000 0.516 40 A N 0.259 123.009 122.820 -0.117 0.000 2.310 40 A HA 0.539 4.859 4.320 -0.000 0.000 0.260 40 A C 1.210 178.749 177.584 -0.075 0.000 1.112 40 A CA 0.308 52.287 52.037 -0.096 0.000 0.804 40 A CB 0.205 19.137 19.000 -0.114 0.000 1.081 40 A HN 0.153 nan 8.150 nan 0.000 0.499 41 A N -0.377 122.406 122.820 -0.061 0.000 2.276 41 A HA 0.408 4.728 4.320 -0.000 0.000 0.212 41 A C 0.938 178.493 177.584 -0.047 0.000 1.230 41 A CA 1.042 53.051 52.037 -0.046 0.000 0.844 41 A CB -0.464 18.513 19.000 -0.038 0.000 0.860 41 A HN 0.809 nan 8.150 nan 0.000 0.486 42 S N 0.933 116.595 115.700 -0.064 0.000 2.279 42 S HA 0.406 4.876 4.470 -0.000 0.000 0.176 42 S C -2.672 171.892 174.600 -0.061 0.000 1.554 42 S CA -0.957 57.209 58.200 -0.057 0.000 1.242 42 S CB 0.829 63.985 63.200 -0.074 0.000 1.163 42 S HN 0.233 nan 8.310 nan 0.000 0.449 43 P HA 0.128 nan 4.420 nan 0.000 0.269 43 P C -0.225 177.223 177.300 0.247 0.000 1.601 43 P CA 0.018 63.126 63.100 0.012 0.000 0.831 43 P CB -0.251 31.475 31.700 0.045 0.000 1.688 44 R N -0.541 120.079 120.500 0.199 0.000 2.888 44 R HA 0.575 4.915 4.340 -0.000 0.000 0.266 44 R C -0.103 176.377 176.300 0.301 0.000 1.020 44 R CA -1.463 54.790 56.100 0.254 0.000 0.963 44 R CB 0.955 31.299 30.300 0.074 0.000 1.197 44 R HN -0.010 nan 8.270 nan 0.000 0.481 45 M N 2.136 121.893 119.600 0.262 0.000 2.217 45 M HA 0.114 4.594 4.480 -0.000 0.000 0.352 45 M C -0.800 175.406 176.300 -0.157 0.000 1.376 45 M CA 0.022 55.461 55.300 0.232 0.000 1.107 45 M CB 0.733 33.535 32.600 0.336 0.000 1.723 45 M HN 0.422 nan 8.290 nan 0.000 0.461 46 V N 4.306 124.111 119.914 -0.182 0.000 2.864 46 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 46 V C -2.649 173.285 176.094 -0.267 0.000 1.073 46 V CA -2.011 60.023 62.300 -0.443 0.000 0.956 46 V CB 1.496 33.168 31.823 -0.253 0.000 1.023 46 V HN 0.794 nan 8.190 nan 0.000 0.435 47 P HA 0.530 nan 4.420 nan 0.000 0.282 47 P C -0.578 176.687 177.300 -0.057 0.000 1.249 47 P CA -0.408 62.720 63.100 0.047 0.000 0.806 47 P CB 1.944 33.760 31.700 0.192 0.000 0.984 48 R N 1.518 121.970 120.500 -0.079 0.000 2.144 48 R HA 0.278 4.618 4.340 -0.000 0.000 0.195 48 R C 0.781 177.020 176.300 -0.101 0.000 1.077 48 R CA 0.233 56.278 56.100 -0.093 0.000 1.120 48 R CB -1.044 29.189 30.300 -0.110 0.000 1.060 48 R HN 0.518 nan 8.270 nan 0.000 0.520 49 A N 3.771 126.479 122.820 -0.186 0.000 2.404 49 A HA 0.355 4.675 4.320 -0.000 0.000 0.273 49 A C -1.682 175.706 177.584 -0.326 0.000 1.144 49 A CA -1.120 50.749 52.037 -0.280 0.000 0.806 49 A CB 0.315 18.973 19.000 -0.570 0.000 1.080 49 A HN -0.027 nan 8.150 nan 0.000 0.509 50 P HA -0.164 nan 4.420 nan 0.000 0.221 50 P C 0.860 178.214 177.300 0.088 0.000 1.141 50 P CA 1.329 64.448 63.100 0.031 0.000 0.794 50 P CB 0.015 31.779 31.700 0.106 0.000 0.764 51 W N -3.191 118.152 121.300 0.072 0.000 3.400 51 W HA 0.315 4.975 4.660 -0.000 0.000 0.347 51 W C 0.346 176.920 176.519 0.091 0.000 1.218 51 W CA -0.050 57.330 57.345 0.059 0.000 1.837 51 W CB -0.915 28.559 29.460 0.023 0.000 1.067 51 W HN -0.044 nan 8.180 nan 0.000 0.701 52 M N 0.367 119.917 119.600 -0.083 0.000 2.313 52 M HA 0.080 4.560 4.480 -0.000 0.000 0.273 52 M C 1.325 177.731 176.300 0.177 0.000 1.049 52 M CA 0.465 55.780 55.300 0.025 0.000 1.004 52 M CB -0.056 32.555 32.600 0.018 0.000 1.461 52 M HN -0.041 nan 8.290 nan 0.000 0.514 53 E N 1.813 122.100 120.200 0.144 0.000 2.153 53 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 53 E C 1.987 178.694 176.600 0.179 0.000 0.988 53 E CA 1.298 57.796 56.400 0.162 0.000 0.811 53 E CB 0.154 29.916 29.700 0.103 0.000 0.746 53 E HN 0.427 nan 8.360 nan 0.000 0.466 54 Q N 0.589 120.476 119.800 0.144 0.000 2.403 54 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 54 Q C -0.416 175.651 176.000 0.112 0.000 0.932 54 Q CA 0.323 56.198 55.803 0.120 0.000 0.945 54 Q CB 0.169 28.960 28.738 0.090 0.000 1.045 54 Q HN 0.145 nan 8.270 nan 0.000 0.511 55 E N 1.485 121.756 120.200 0.118 0.000 2.316 55 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 55 E C 0.153 176.836 176.600 0.137 0.000 1.029 55 E CA 0.197 56.602 56.400 0.010 0.000 0.871 55 E CB 1.095 30.623 29.700 -0.288 0.000 1.022 55 E HN 0.376 nan 8.360 nan 0.000 0.418 56 G N 1.510 110.372 108.800 0.103 0.000 2.535 56 G HA2 0.088 4.048 3.960 -0.000 0.000 0.282 56 G HA3 0.088 4.048 3.960 -0.000 0.000 0.282 56 G C 0.984 176.049 174.900 0.276 0.000 1.350 56 G CA -0.302 44.911 45.100 0.189 0.000 1.039 56 G HN 0.438 nan 8.290 nan 0.000 0.509 57 S N -0.648 115.210 115.700 0.262 0.000 2.348 57 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 57 S C 2.109 176.846 174.600 0.229 0.000 1.033 57 S CA 1.669 60.038 58.200 0.282 0.000 1.010 57 S CB -0.478 62.835 63.200 0.188 0.000 0.891 57 S HN 0.747 nan 8.310 nan 0.000 0.442 58 E N 0.812 121.110 120.200 0.164 0.000 2.196 58 E HA -0.306 4.044 4.350 -0.000 0.000 0.222 58 E C 1.753 178.433 176.600 0.133 0.000 1.072 58 E CA 2.168 58.648 56.400 0.134 0.000 0.902 58 E CB -0.616 29.159 29.700 0.126 0.000 0.780 58 E HN 0.681 nan 8.360 nan 0.000 0.467 59 Y N -1.093 119.204 120.300 -0.004 0.000 2.133 59 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 59 Y C 1.996 177.852 175.900 -0.072 0.000 1.134 59 Y CA 2.102 60.143 58.100 -0.099 0.000 1.133 59 Y CB -0.665 37.643 38.460 -0.253 0.000 0.987 59 Y HN 0.166 nan 8.280 nan 0.000 0.502 60 W N 0.936 122.317 121.300 0.136 0.000 2.355 60 W HA -0.175 4.485 4.660 -0.000 0.000 0.309 60 W C 2.165 178.645 176.519 -0.064 0.000 1.206 60 W CA 0.894 58.253 57.345 0.024 0.000 1.284 60 W CB -0.406 29.147 29.460 0.155 0.000 1.145 60 W HN 0.064 nan 8.180 nan 0.000 0.502 61 D N -0.140 120.392 120.400 0.220 0.000 2.133 61 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 61 D C 2.013 178.320 176.300 0.012 0.000 0.997 61 D CA 1.356 55.419 54.000 0.106 0.000 0.840 61 D CB -0.530 40.327 40.800 0.095 0.000 0.947 61 D HN 0.140 nan 8.370 nan 0.000 0.452 62 R N 0.226 120.697 120.500 -0.047 0.000 2.189 62 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 62 R C 1.771 177.959 176.300 -0.188 0.000 1.074 62 R CA 0.651 56.683 56.100 -0.112 0.000 0.991 62 R CB 0.165 30.391 30.300 -0.123 0.000 0.883 62 R HN 0.220 nan 8.270 nan 0.000 0.457 63 E N -0.544 119.509 120.200 -0.245 0.000 2.166 63 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 63 E C 1.786 178.307 176.600 -0.131 0.000 0.967 63 E CA 0.898 57.157 56.400 -0.234 0.000 0.840 63 E CB 0.181 29.681 29.700 -0.332 0.000 0.795 63 E HN 0.178 nan 8.360 nan 0.000 0.470 64 T N 1.255 115.776 114.554 -0.056 0.000 2.746 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 64 T C 1.924 176.543 174.700 -0.134 0.000 1.039 64 T CA 0.970 63.018 62.100 -0.086 0.000 1.142 64 T CB -0.100 68.790 68.868 0.036 0.000 0.866 64 T HN 0.101 nan 8.240 nan 0.000 0.444 65 R N 0.665 121.113 120.500 -0.088 0.000 2.119 65 R HA -0.132 4.208 4.340 -0.000 0.000 0.246 65 R C 2.818 179.047 176.300 -0.118 0.000 1.146 65 R CA 1.816 57.865 56.100 -0.084 0.000 0.962 65 R CB -0.299 29.962 30.300 -0.066 0.000 0.863 65 R HN 0.274 nan 8.270 nan 0.000 0.442 66 S N -0.196 115.419 115.700 -0.141 0.000 2.348 66 S HA -0.053 4.417 4.470 -0.000 0.000 0.219 66 S C 1.954 176.445 174.600 -0.182 0.000 1.033 66 S CA 0.873 58.990 58.200 -0.138 0.000 0.974 66 S CB -0.223 62.897 63.200 -0.134 0.000 0.868 66 S HN 0.510 nan 8.310 nan 0.000 0.459 67 A N 2.424 125.074 122.820 -0.283 0.000 1.859 67 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 67 A C 2.114 179.411 177.584 -0.479 0.000 1.209 67 A CA 1.970 53.710 52.037 -0.495 0.000 0.639 67 A CB -0.804 17.467 19.000 -1.215 0.000 0.835 67 A HN 0.438 nan 8.150 nan 0.000 0.450 68 R N -0.782 119.468 120.500 -0.417 0.000 2.112 68 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 68 R C 1.903 178.096 176.300 -0.178 0.000 1.137 68 R CA 1.753 57.752 56.100 -0.169 0.000 0.944 68 R CB -0.608 29.655 30.300 -0.063 0.000 0.857 68 R HN 0.554 nan 8.270 nan 0.000 0.435 69 D N -0.455 119.850 120.400 -0.158 0.000 2.144 69 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 69 D C 1.826 178.038 176.300 -0.147 0.000 0.984 69 D CA 1.535 55.459 54.000 -0.126 0.000 0.834 69 D CB -0.287 40.455 40.800 -0.095 0.000 0.955 69 D HN 0.262 nan 8.370 nan 0.000 0.465 70 T N 0.663 115.108 114.554 -0.181 0.000 2.788 70 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 70 T C 2.040 176.480 174.700 -0.434 0.000 1.044 70 T CA 1.398 63.411 62.100 -0.145 0.000 1.139 70 T CB -0.224 68.611 68.868 -0.055 0.000 0.867 70 T HN 0.186 nan 8.240 nan 0.000 0.454 71 A N 1.504 123.786 122.820 -0.897 0.000 1.902 71 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 71 A C 2.341 179.738 177.584 -0.312 0.000 1.181 71 A CA 1.419 52.838 52.037 -1.030 0.000 0.623 71 A CB -0.619 17.953 19.000 -0.714 0.000 0.818 71 A HN 0.537 nan 8.150 nan 0.000 0.443 72 Q N -0.616 119.068 119.800 -0.194 0.000 2.046 72 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 72 Q C 2.011 177.972 176.000 -0.065 0.000 0.975 72 Q CA 1.300 57.046 55.803 -0.094 0.000 0.836 72 Q CB -0.276 28.414 28.738 -0.081 0.000 0.896 72 Q HN 0.599 nan 8.270 nan 0.000 0.428 73 I N -0.129 120.407 120.570 -0.058 0.000 2.286 73 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 73 I C 1.973 178.043 176.117 -0.079 0.000 1.115 73 I CA 1.495 62.750 61.300 -0.075 0.000 1.392 73 I CB -0.993 36.959 38.000 -0.080 0.000 1.065 73 I HN 0.139 nan 8.210 nan 0.000 0.418 74 F N 1.095 120.965 119.950 -0.133 0.000 2.206 74 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 74 F C 2.732 178.518 175.800 -0.024 0.000 1.090 74 F CA 1.122 59.102 58.000 -0.035 0.000 1.323 74 F CB -0.563 38.503 39.000 0.110 0.000 1.028 74 F HN -0.006 nan 8.300 nan 0.000 0.492 75 R N 0.445 121.013 120.500 0.112 0.000 2.112 75 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 75 R C 2.007 178.303 176.300 -0.007 0.000 1.137 75 R CA 2.297 58.430 56.100 0.055 0.000 0.944 75 R CB -0.714 29.594 30.300 0.013 0.000 0.857 75 R HN 0.170 nan 8.270 nan 0.000 0.435 76 V N 1.767 121.645 119.914 -0.060 0.000 2.407 76 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 76 V C 1.937 177.933 176.094 -0.163 0.000 1.055 76 V CA 1.981 64.215 62.300 -0.110 0.000 1.049 76 V CB -0.717 31.029 31.823 -0.129 0.000 0.662 76 V HN 0.428 nan 8.190 nan 0.000 0.455 77 N N 0.389 118.965 118.700 -0.207 0.000 2.084 77 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 77 N C 1.779 177.173 175.510 -0.194 0.000 1.030 77 N CA 1.225 54.106 53.050 -0.280 0.000 0.849 77 N CB -0.530 37.702 38.487 -0.425 0.000 1.012 77 N HN 0.375 nan 8.380 nan 0.000 0.423 78 L N 0.384 121.572 121.223 -0.058 0.000 2.349 78 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 78 L C 2.395 179.246 176.870 -0.031 0.000 1.130 78 L CA 0.902 55.765 54.840 0.038 0.000 0.791 78 L CB -0.026 42.104 42.059 0.120 0.000 0.918 78 L HN 0.147 nan 8.230 nan 0.000 0.444 79 R N -1.592 118.850 120.500 -0.096 0.000 2.142 79 R HA -0.018 4.322 4.340 -0.000 0.000 0.204 79 R C 2.225 178.394 176.300 -0.218 0.000 1.059 79 R CA 1.069 57.097 56.100 -0.120 0.000 1.055 79 R CB 0.078 30.322 30.300 -0.094 0.000 0.976 79 R HN 0.185 nan 8.270 nan 0.000 0.483 80 T N 1.488 115.867 114.554 -0.292 0.000 2.708 80 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 80 T C 1.760 176.031 174.700 -0.714 0.000 1.037 80 T CA 1.099 62.915 62.100 -0.474 0.000 1.146 80 T CB -0.169 68.419 68.868 -0.467 0.000 0.865 80 T HN 0.096 nan 8.240 nan 0.000 0.435 81 L N 0.349 121.232 121.223 -0.566 0.000 2.046 81 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 81 L C 2.903 179.558 176.870 -0.358 0.000 1.077 81 L CA 1.266 55.767 54.840 -0.565 0.000 0.747 81 L CB -0.371 41.269 42.059 -0.697 0.000 0.896 81 L HN 0.123 nan 8.230 nan 0.000 0.432 82 R N -0.232 120.110 120.500 -0.264 0.000 2.152 82 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 82 R C 2.142 178.378 176.300 -0.108 0.000 1.117 82 R CA 1.187 57.193 56.100 -0.156 0.000 0.981 82 R CB -0.351 29.865 30.300 -0.140 0.000 0.870 82 R HN 0.451 nan 8.270 nan 0.000 0.451 83 G N -0.196 108.482 108.800 -0.202 0.000 2.434 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.214 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.214 83 G C 0.837 175.696 174.900 -0.069 0.000 1.202 83 G CA 0.602 45.604 45.100 -0.164 0.000 0.788 83 G HN 0.259 nan 8.290 nan 0.000 0.539 84 Y N 0.197 120.412 120.300 -0.142 0.000 2.102 84 Y HA -0.152 4.398 4.550 -0.000 0.000 0.280 84 Y C 2.431 178.188 175.900 -0.237 0.000 1.178 84 Y CA 0.687 58.652 58.100 -0.226 0.000 1.146 84 Y CB -1.127 37.121 38.460 -0.353 0.000 0.968 84 Y HN 0.327 nan 8.280 nan 0.000 0.504 85 Y N -0.125 120.195 120.300 0.034 0.000 2.529 85 Y HA 0.019 4.569 4.550 -0.000 0.000 0.290 85 Y C 0.701 176.615 175.900 0.022 0.000 1.177 85 Y CA 0.096 58.209 58.100 0.022 0.000 1.305 85 Y CB -0.628 37.833 38.460 0.001 0.000 1.047 85 Y HN 0.085 nan 8.280 nan 0.000 0.522 86 N N 1.409 120.175 118.700 0.111 0.000 2.716 86 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 86 N C -0.659 174.903 175.510 0.087 0.000 1.033 86 N CA 0.762 53.856 53.050 0.073 0.000 0.727 86 N CB -0.968 37.554 38.487 0.059 0.000 0.950 86 N HN 0.505 nan 8.380 nan 0.000 0.541 87 Q N -0.417 119.438 119.800 0.092 0.000 2.230 87 Q HA 0.406 4.746 4.340 -0.000 0.000 0.248 87 Q C 0.093 176.144 176.000 0.086 0.000 0.915 87 Q CA -0.624 55.242 55.803 0.104 0.000 0.900 87 Q CB 0.861 29.660 28.738 0.101 0.000 1.229 87 Q HN 0.414 nan 8.270 nan 0.000 0.439 88 S N 1.290 117.054 115.700 0.107 0.000 2.558 88 S HA -0.065 4.405 4.470 -0.000 0.000 0.293 88 S C 0.382 175.043 174.600 0.101 0.000 1.292 88 S CA -0.190 58.062 58.200 0.087 0.000 1.063 88 S CB 0.499 63.745 63.200 0.077 0.000 0.831 88 S HN 0.627 nan 8.310 nan 0.000 0.499 89 E N 1.860 122.098 120.200 0.064 0.000 2.338 89 E HA -0.025 4.325 4.350 -0.000 0.000 0.197 89 E C 1.478 178.120 176.600 0.070 0.000 1.007 89 E CA 0.927 57.361 56.400 0.058 0.000 0.849 89 E CB -0.123 29.595 29.700 0.030 0.000 0.774 89 E HN 0.837 nan 8.360 nan 0.000 0.506 90 A N 1.198 124.055 122.820 0.062 0.000 2.462 90 A HA 0.331 4.651 4.320 -0.000 0.000 0.261 90 A C 0.793 178.401 177.584 0.040 0.000 1.323 90 A CA 0.062 52.126 52.037 0.044 0.000 0.913 90 A CB 0.001 19.017 19.000 0.026 0.000 1.028 90 A HN 0.160 nan 8.150 nan 0.000 0.511 91 G N -0.671 108.178 108.800 0.081 0.000 2.371 91 G HA2 0.437 4.397 3.960 -0.000 0.000 0.326 91 G HA3 0.437 4.397 3.960 -0.000 0.000 0.326 91 G C -0.169 174.681 174.900 -0.083 0.000 1.127 91 G CA -0.172 44.921 45.100 -0.011 0.000 0.885 91 G HN 0.163 nan 8.290 nan 0.000 0.477 92 S N 0.588 116.138 115.700 -0.249 0.000 2.545 92 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 92 S C -0.421 173.867 174.600 -0.521 0.000 1.299 92 S CA -0.535 57.533 58.200 -0.221 0.000 1.048 92 S CB 0.119 63.228 63.200 -0.152 0.000 0.938 92 S HN 0.579 nan 8.310 nan 0.000 0.496 93 H N 1.490 120.514 119.070 -0.077 0.000 2.980 93 H HA 0.393 4.949 4.556 -0.000 0.000 0.367 93 H C -0.960 174.277 175.328 -0.152 0.000 1.206 93 H CA -0.615 55.324 56.048 -0.180 0.000 1.126 93 H CB 1.920 31.570 29.762 -0.187 0.000 1.838 93 H HN 0.506 nan 8.280 nan 0.000 0.552 94 T N 2.493 116.968 114.554 -0.132 0.000 2.841 94 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 94 T C -0.572 174.118 174.700 -0.018 0.000 0.991 94 T CA -0.650 61.424 62.100 -0.044 0.000 0.966 94 T CB 1.421 70.258 68.868 -0.050 0.000 0.962 94 T HN 0.181 nan 8.240 nan 0.000 0.438 95 L N 3.533 124.870 121.223 0.190 0.000 2.325 95 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 95 L C -0.808 176.343 176.870 0.469 0.000 1.004 95 L CA -0.202 54.858 54.840 0.367 0.000 0.823 95 L CB 1.605 43.943 42.059 0.465 0.000 1.236 95 L HN 0.626 nan 8.230 nan 0.000 0.415 96 Q N 3.879 123.968 119.800 0.482 0.000 2.353 96 Q HA 0.406 4.746 4.340 -0.000 0.000 0.268 96 Q C -1.903 174.504 176.000 0.680 0.000 1.045 96 Q CA -0.432 55.651 55.803 0.466 0.000 0.811 96 Q CB 2.466 31.366 28.738 0.270 0.000 1.305 96 Q HN 0.650 nan 8.270 nan 0.000 0.447 97 W N 5.196 126.767 121.300 0.451 0.000 2.587 97 W HA 0.619 5.279 4.660 -0.000 0.000 0.324 97 W C -1.613 175.071 176.519 0.276 0.000 1.040 97 W CA -1.099 56.465 57.345 0.365 0.000 1.222 97 W CB 1.342 31.173 29.460 0.619 0.000 1.381 97 W HN 0.591 nan 8.180 nan 0.000 0.483 98 M N 8.689 128.364 119.600 0.125 0.000 2.267 98 M HA 0.377 4.857 4.480 -0.000 0.000 0.289 98 M C -1.738 174.558 176.300 -0.007 0.000 1.043 98 M CA -0.323 54.970 55.300 -0.012 0.000 0.928 98 M CB 1.664 34.417 32.600 0.255 0.000 1.613 98 M HN 0.682 nan 8.290 nan 0.000 0.450 99 H N 1.864 120.849 119.070 -0.142 0.000 2.930 99 H HA 0.877 5.433 4.556 -0.000 0.000 0.371 99 H C -1.563 173.689 175.328 -0.126 0.000 1.169 99 H CA -0.805 55.230 56.048 -0.020 0.000 1.157 99 H CB 2.209 31.881 29.762 -0.150 0.000 1.789 99 H HN 0.893 nan 8.280 nan 0.000 0.547 100 G N 0.587 109.168 108.800 -0.366 0.000 2.732 100 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 100 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 100 G C -0.977 173.551 174.900 -0.620 0.000 1.448 100 G CA -0.411 44.313 45.100 -0.626 0.000 0.911 100 G HN 1.052 nan 8.290 nan 0.000 0.528 101 c N 0.096 118.556 118.600 -0.233 0.000 2.507 101 c HA 0.937 5.507 4.570 -0.000 0.000 0.319 101 c C -0.425 173.603 174.090 -0.104 0.000 1.208 101 c CA -1.077 55.187 56.329 -0.108 0.000 1.619 101 c CB 1.182 43.711 42.510 0.031 0.000 2.230 101 c HN 0.797 nan 8.230 nan 0.000 0.492 102 E N 1.745 121.840 120.200 -0.176 0.000 2.248 102 E HA 0.628 4.978 4.350 -0.000 0.000 0.267 102 E C -0.866 175.630 176.600 -0.174 0.000 0.877 102 E CA -0.494 55.823 56.400 -0.139 0.000 0.759 102 E CB 2.069 31.694 29.700 -0.125 0.000 1.182 102 E HN 0.644 nan 8.360 nan 0.000 0.418 103 L N 0.992 122.179 121.223 -0.059 0.000 2.416 103 L HA 0.707 5.047 4.340 -0.000 0.000 0.263 103 L C 0.775 177.629 176.870 -0.026 0.000 1.065 103 L CA -0.504 54.320 54.840 -0.027 0.000 0.798 103 L CB 1.037 43.109 42.059 0.022 0.000 1.267 103 L HN 0.668 nan 8.230 nan 0.000 0.467 104 G N -0.872 107.927 108.800 -0.001 0.000 3.247 104 G HA2 0.450 4.410 3.960 -0.000 0.000 0.226 104 G HA3 0.450 4.410 3.960 -0.000 0.000 0.226 104 G C -2.384 172.530 174.900 0.023 0.000 1.220 104 G CA -0.419 44.677 45.100 -0.007 0.000 0.875 104 G HN 0.372 nan 8.290 nan 0.000 0.606 105 P HA -0.005 nan 4.420 nan 0.000 0.215 105 P C 1.357 178.676 177.300 0.032 0.000 1.157 105 P CA 1.624 64.734 63.100 0.018 0.000 0.863 105 P CB 0.031 31.733 31.700 0.004 0.000 0.787 106 D N -0.687 119.732 120.400 0.032 0.000 2.218 106 D HA -0.198 4.442 4.640 -0.000 0.000 0.204 106 D C 1.162 177.500 176.300 0.063 0.000 0.976 106 D CA 0.984 55.008 54.000 0.040 0.000 0.853 106 D CB -0.442 40.380 40.800 0.038 0.000 0.939 106 D HN 0.137 nan 8.370 nan 0.000 0.481 107 R N -1.109 119.439 120.500 0.080 0.000 3.584 107 R HA -0.128 4.212 4.340 -0.000 0.000 0.488 107 R C 0.042 176.448 176.300 0.176 0.000 0.869 107 R CA 0.679 56.854 56.100 0.124 0.000 1.325 107 R CB -0.932 29.457 30.300 0.149 0.000 2.015 107 R HN 0.228 nan 8.270 nan 0.000 0.489 108 R N -0.180 120.403 120.500 0.137 0.000 2.606 108 R HA 0.272 4.612 4.340 -0.000 0.000 0.249 108 R C -0.063 176.332 176.300 0.159 0.000 1.127 108 R CA -0.444 55.756 56.100 0.167 0.000 1.133 108 R CB 0.220 30.599 30.300 0.133 0.000 1.243 108 R HN 0.002 nan 8.270 nan 0.000 0.558 109 F N 1.799 121.775 119.950 0.044 0.000 2.500 109 F HA -0.171 4.356 4.527 -0.000 0.000 0.409 109 F C 0.818 176.632 175.800 0.023 0.000 0.982 109 F CA 0.501 58.515 58.000 0.024 0.000 1.163 109 F CB 0.339 39.346 39.000 0.012 0.000 0.942 109 F HN 0.401 nan 8.300 nan 0.000 0.535 110 L N 6.414 127.308 121.223 -0.548 0.000 2.349 110 L HA 0.339 4.679 4.340 -0.000 0.000 0.200 110 L C 0.229 176.739 176.870 -0.600 0.000 1.064 110 L CA 0.666 55.271 54.840 -0.392 0.000 0.821 110 L CB -0.134 41.786 42.059 -0.232 0.000 1.027 110 L HN 0.756 nan 8.230 nan 0.000 0.476 111 R N -1.787 118.122 120.500 -0.986 0.000 2.728 111 R HA 0.634 4.974 4.340 -0.000 0.000 0.274 111 R C -1.021 174.900 176.300 -0.632 0.000 1.032 111 R CA -0.543 55.134 56.100 -0.706 0.000 0.866 111 R CB 0.411 30.587 30.300 -0.206 0.000 1.263 111 R HN 0.004 nan 8.270 nan 0.000 0.475 112 G N 0.141 108.918 108.800 -0.039 0.000 2.658 112 G HA2 0.762 4.722 3.960 -0.000 0.000 0.292 112 G HA3 0.762 4.722 3.960 -0.000 0.000 0.292 112 G C -1.770 173.232 174.900 0.170 0.000 1.320 112 G CA -0.749 44.425 45.100 0.124 0.000 0.933 112 G HN 0.741 nan 8.290 nan 0.000 0.476 113 Y N -2.077 118.317 120.300 0.157 0.000 2.713 113 Y HA 0.846 5.396 4.550 -0.000 0.000 0.335 113 Y C -1.112 174.900 175.900 0.188 0.000 1.222 113 Y CA -1.808 56.376 58.100 0.141 0.000 1.061 113 Y CB 1.540 40.066 38.460 0.109 0.000 1.314 113 Y HN 0.784 nan 8.280 nan 0.000 0.453 114 E N 1.097 121.634 120.200 0.562 0.000 2.478 114 E HA 0.467 4.817 4.350 -0.000 0.000 0.293 114 E C -2.184 174.691 176.600 0.458 0.000 1.011 114 E CA -0.620 56.099 56.400 0.532 0.000 0.834 114 E CB 1.836 31.824 29.700 0.480 0.000 1.226 114 E HN 0.789 nan 8.360 nan 0.000 0.419 115 Q N 2.516 122.565 119.800 0.416 0.000 2.472 115 Q HA 0.491 4.831 4.340 -0.000 0.000 0.281 115 Q C -1.372 174.813 176.000 0.309 0.000 0.997 115 Q CA -0.923 55.111 55.803 0.385 0.000 0.828 115 Q CB 1.369 30.293 28.738 0.310 0.000 1.443 115 Q HN 0.281 nan 8.270 nan 0.000 0.390 116 F N 0.326 120.588 119.950 0.519 0.000 2.497 116 F HA 0.905 5.432 4.527 -0.000 0.000 0.331 116 F C -0.047 176.008 175.800 0.424 0.000 1.060 116 F CA -0.621 57.671 58.000 0.487 0.000 0.989 116 F CB 2.317 41.544 39.000 0.379 0.000 1.245 116 F HN 0.791 nan 8.300 nan 0.000 0.486 117 A N 1.238 124.436 122.820 0.630 0.000 2.540 117 A HA 0.535 4.855 4.320 -0.000 0.000 0.297 117 A C -2.409 175.430 177.584 0.425 0.000 1.056 117 A CA -0.484 51.839 52.037 0.477 0.000 0.700 117 A CB 0.613 19.811 19.000 0.331 0.000 1.280 117 A HN 0.642 nan 8.150 nan 0.000 0.398 118 Y N 2.333 122.766 120.300 0.222 0.000 2.369 118 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 118 Y C -0.090 175.842 175.900 0.054 0.000 0.961 118 Y CA -0.469 57.673 58.100 0.070 0.000 1.186 118 Y CB 0.606 39.020 38.460 -0.077 0.000 1.139 118 Y HN 0.842 nan 8.280 nan 0.000 0.494 119 D N 4.963 125.220 120.400 -0.239 0.000 2.904 119 D HA -0.190 4.450 4.640 -0.000 0.000 0.231 119 D C 1.198 177.470 176.300 -0.047 0.000 1.185 119 D CA 1.700 55.572 54.000 -0.214 0.000 0.783 119 D CB -0.906 39.678 40.800 -0.361 0.000 0.961 119 D HN 1.161 nan 8.370 nan 0.000 0.409 120 G N 0.484 109.293 108.800 0.014 0.000 2.245 120 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 120 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 120 G C 0.399 175.346 174.900 0.078 0.000 0.985 120 G CA 0.928 46.048 45.100 0.035 0.000 0.625 120 G HN 0.628 nan 8.290 nan 0.000 0.536 121 K N 1.428 121.902 120.400 0.123 0.000 2.265 121 K HA 0.439 4.759 4.320 -0.000 0.000 0.267 121 K C -0.627 176.121 176.600 0.247 0.000 0.994 121 K CA -0.617 55.771 56.287 0.169 0.000 0.860 121 K CB 0.565 33.175 32.500 0.184 0.000 1.099 121 K HN 0.160 nan 8.250 nan 0.000 0.448 122 D N 3.460 123.991 120.400 0.218 0.000 2.533 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.236 122 D C 0.186 176.691 176.300 0.341 0.000 1.137 122 D CA 0.558 54.714 54.000 0.260 0.000 0.867 122 D CB 0.354 41.267 40.800 0.189 0.000 1.170 122 D HN 0.519 nan 8.370 nan 0.000 0.474 123 Y N 1.820 122.284 120.300 0.274 0.000 2.447 123 Y HA 0.306 4.856 4.550 -0.000 0.000 0.286 123 Y C 0.047 176.085 175.900 0.230 0.000 1.153 123 Y CA -0.072 58.183 58.100 0.257 0.000 1.241 123 Y CB 0.474 39.104 38.460 0.282 0.000 1.284 123 Y HN 0.372 nan 8.280 nan 0.000 0.520 124 L N -0.178 121.246 121.223 0.336 0.000 2.350 124 L HA 0.591 4.931 4.340 -0.000 0.000 0.260 124 L C -1.306 175.837 176.870 0.454 0.000 1.015 124 L CA -0.256 54.755 54.840 0.286 0.000 0.821 124 L CB 2.622 44.858 42.059 0.295 0.000 1.370 124 L HN -0.021 nan 8.230 nan 0.000 0.416 125 T N 2.831 117.654 114.554 0.447 0.000 3.172 125 T HA 0.359 4.709 4.350 -0.000 0.000 0.320 125 T C -1.399 173.539 174.700 0.397 0.000 1.085 125 T CA -0.369 61.976 62.100 0.409 0.000 1.052 125 T CB 1.338 70.355 68.868 0.250 0.000 1.107 125 T HN 0.436 nan 8.240 nan 0.000 0.458 126 L N 4.170 125.590 121.223 0.328 0.000 2.360 126 L HA 0.389 4.729 4.340 -0.000 0.000 0.276 126 L C 0.443 177.319 176.870 0.011 0.000 1.121 126 L CA 0.070 54.878 54.840 -0.053 0.000 0.845 126 L CB -0.200 41.692 42.059 -0.278 0.000 1.143 126 L HN 0.574 nan 8.230 nan 0.000 0.452 127 N N 2.456 121.133 118.700 -0.038 0.000 2.307 127 N HA -0.053 4.687 4.740 -0.000 0.000 0.230 127 N C 0.731 176.257 175.510 0.026 0.000 1.297 127 N CA 0.225 53.282 53.050 0.012 0.000 0.884 127 N CB 0.514 38.999 38.487 -0.004 0.000 1.115 127 N HN 0.647 nan 8.380 nan 0.000 0.436 128 E N 0.279 120.509 120.200 0.051 0.000 2.130 128 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 128 E C 0.675 177.313 176.600 0.063 0.000 0.998 128 E CA 1.392 57.833 56.400 0.070 0.000 0.806 128 E CB -0.123 29.613 29.700 0.061 0.000 0.738 128 E HN 0.612 nan 8.360 nan 0.000 0.459 129 D N 0.929 121.348 120.400 0.031 0.000 2.349 129 D HA -0.088 4.552 4.640 -0.000 0.000 0.224 129 D C 0.405 176.698 176.300 -0.012 0.000 1.029 129 D CA 0.091 54.102 54.000 0.018 0.000 0.879 129 D CB -0.136 40.669 40.800 0.007 0.000 0.906 129 D HN 0.196 nan 8.370 nan 0.000 0.528 130 L N -0.494 120.709 121.223 -0.033 0.000 3.781 130 L HA -0.271 4.069 4.340 -0.000 0.000 0.426 130 L C 1.231 178.022 176.870 -0.132 0.000 1.197 130 L CA 0.395 55.182 54.840 -0.089 0.000 0.907 130 L CB -1.697 40.344 42.059 -0.030 0.000 1.812 130 L HN 0.156 nan 8.230 nan 0.000 0.956 131 R N -0.897 119.521 120.500 -0.137 0.000 2.568 131 R HA 0.185 4.525 4.340 -0.000 0.000 0.254 131 R C 0.325 176.550 176.300 -0.125 0.000 0.925 131 R CA 0.830 56.863 56.100 -0.112 0.000 1.025 131 R CB 1.113 31.379 30.300 -0.057 0.000 1.428 131 R HN 0.482 nan 8.270 nan 0.000 0.573 132 S N -0.918 114.683 115.700 -0.164 0.000 2.546 132 S HA 0.421 4.891 4.470 -0.000 0.000 0.272 132 S C -1.121 173.404 174.600 -0.124 0.000 1.140 132 S CA -0.995 57.149 58.200 -0.094 0.000 0.920 132 S CB 1.004 64.204 63.200 0.001 0.000 1.083 132 S HN 0.155 nan 8.310 nan 0.000 0.476 133 W N 1.488 122.829 121.300 0.068 0.000 2.237 133 W HA 0.581 5.241 4.660 -0.000 0.000 0.335 133 W C 0.344 176.890 176.519 0.045 0.000 1.230 133 W CA -0.159 57.233 57.345 0.078 0.000 1.253 133 W CB 1.083 30.591 29.460 0.081 0.000 1.129 133 W HN 0.603 nan 8.180 nan 0.000 0.590 134 T N 1.901 116.636 114.554 0.302 0.000 2.848 134 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 134 T C -0.389 174.376 174.700 0.108 0.000 0.995 134 T CA -0.656 61.538 62.100 0.157 0.000 0.970 134 T CB 1.164 70.101 68.868 0.115 0.000 0.976 134 T HN 0.513 nan 8.240 nan 0.000 0.441 135 A N 3.194 126.025 122.820 0.017 0.000 2.409 135 A HA 0.537 4.856 4.320 -0.000 0.000 0.267 135 A C 1.083 178.630 177.584 -0.061 0.000 1.127 135 A CA -0.395 51.588 52.037 -0.090 0.000 0.795 135 A CB 0.097 19.017 19.000 -0.133 0.000 1.061 135 A HN 0.732 nan 8.150 nan 0.000 0.502 136 V N 2.262 122.123 119.914 -0.088 0.000 2.365 136 V HA -0.015 4.105 4.120 -0.000 0.000 0.232 136 V C 1.102 177.187 176.094 -0.015 0.000 1.065 136 V CA 1.316 63.611 62.300 -0.009 0.000 1.054 136 V CB -0.856 31.001 31.823 0.057 0.000 0.685 136 V HN 0.951 nan 8.190 nan 0.000 0.480 137 D N -0.095 120.298 120.400 -0.012 0.000 2.399 137 D HA -0.008 4.632 4.640 -0.000 0.000 0.241 137 D C 1.063 177.341 176.300 -0.037 0.000 1.133 137 D CA 0.694 54.720 54.000 0.043 0.000 0.890 137 D CB 1.388 42.303 40.800 0.191 0.000 1.201 137 D HN 0.151 nan 8.370 nan 0.000 0.432 138 T N 1.896 116.443 114.554 -0.011 0.000 3.139 138 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 138 T C 1.109 175.750 174.700 -0.098 0.000 1.164 138 T CA 1.233 63.305 62.100 -0.046 0.000 1.075 138 T CB -0.230 68.627 68.868 -0.017 0.000 0.904 138 T HN 0.465 nan 8.240 nan 0.000 0.540 139 A N -0.708 122.039 122.820 -0.122 0.000 2.430 139 A HA 0.737 5.057 4.320 -0.000 0.000 0.243 139 A C 1.961 179.372 177.584 -0.289 0.000 1.254 139 A CA 0.521 52.416 52.037 -0.237 0.000 0.914 139 A CB -0.018 18.776 19.000 -0.345 0.000 0.998 139 A HN 0.417 nan 8.150 nan 0.000 0.515 140 A N -0.612 122.027 122.820 -0.301 0.000 2.147 140 A HA 0.064 4.384 4.320 -0.000 0.000 0.211 140 A C 1.745 179.081 177.584 -0.413 0.000 1.160 140 A CA 0.685 52.381 52.037 -0.569 0.000 0.781 140 A CB -0.287 18.143 19.000 -0.949 0.000 0.842 140 A HN 0.525 nan 8.150 nan 0.000 0.475 141 Q N -0.074 119.553 119.800 -0.288 0.000 2.217 141 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 141 Q C 1.708 177.577 176.000 -0.218 0.000 0.988 141 Q CA 1.769 57.447 55.803 -0.208 0.000 0.878 141 Q CB -0.464 28.178 28.738 -0.159 0.000 0.909 141 Q HN 0.775 nan 8.270 nan 0.000 0.424 142 I N -0.046 120.336 120.570 -0.314 0.000 2.133 142 I HA -0.254 3.916 4.170 -0.000 0.000 0.238 142 I C 2.241 178.222 176.117 -0.226 0.000 1.074 142 I CA 1.075 62.188 61.300 -0.313 0.000 1.342 142 I CB -0.294 37.367 38.000 -0.564 0.000 1.053 142 I HN 0.054 nan 8.210 nan 0.000 0.404 143 S N 0.004 115.564 115.700 -0.235 0.000 2.419 143 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 143 S C 1.824 176.311 174.600 -0.187 0.000 1.016 143 S CA 1.182 59.306 58.200 -0.127 0.000 0.974 143 S CB -0.331 62.905 63.200 0.060 0.000 0.786 143 S HN 0.436 nan 8.310 nan 0.000 0.492 144 E N 1.643 121.734 120.200 -0.181 0.000 2.005 144 E HA -0.286 4.064 4.350 -0.000 0.000 0.198 144 E C 2.236 178.801 176.600 -0.058 0.000 1.010 144 E CA 1.603 57.947 56.400 -0.092 0.000 0.825 144 E CB -0.235 29.430 29.700 -0.060 0.000 0.769 144 E HN 0.745 nan 8.360 nan 0.000 0.456 145 Q N 0.259 120.019 119.800 -0.066 0.000 2.364 145 Q HA -0.120 4.220 4.340 -0.000 0.000 0.207 145 Q C 1.932 177.906 176.000 -0.043 0.000 0.970 145 Q CA 1.186 56.967 55.803 -0.037 0.000 0.888 145 Q CB -0.087 28.623 28.738 -0.046 0.000 0.951 145 Q HN 0.069 nan 8.270 nan 0.000 0.469 146 K N 0.232 120.586 120.400 -0.076 0.000 2.217 146 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 146 K C 1.254 177.804 176.600 -0.082 0.000 1.051 146 K CA 1.325 57.567 56.287 -0.075 0.000 0.952 146 K CB 0.240 32.688 32.500 -0.087 0.000 0.736 146 K HN 0.235 nan 8.250 nan 0.000 0.453 147 S N 0.175 115.809 115.700 -0.110 0.000 2.502 147 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 147 S C 1.337 175.997 174.600 0.100 0.000 1.061 147 S CA 0.066 58.192 58.200 -0.123 0.000 0.935 147 S CB -0.090 62.814 63.200 -0.493 0.000 0.809 147 S HN 0.288 nan 8.310 nan 0.000 0.510 148 N N 2.279 121.069 118.700 0.150 0.000 2.104 148 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 148 N C 1.146 176.727 175.510 0.119 0.000 1.024 148 N CA 1.412 54.583 53.050 0.202 0.000 0.853 148 N CB -0.228 38.346 38.487 0.145 0.000 1.008 148 N HN 0.228 nan 8.380 nan 0.000 0.424 149 D N -0.361 120.078 120.400 0.065 0.000 2.149 149 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 149 D C 0.487 176.816 176.300 0.047 0.000 0.972 149 D CA 0.758 54.784 54.000 0.042 0.000 0.835 149 D CB -0.144 40.666 40.800 0.016 0.000 0.966 149 D HN 0.233 nan 8.370 nan 0.000 0.476 150 A N 0.337 123.187 122.820 0.049 0.000 3.163 150 A HA 0.269 4.589 4.320 -0.000 0.000 0.283 150 A C 0.324 177.971 177.584 0.105 0.000 1.412 150 A CA -0.233 51.836 52.037 0.054 0.000 1.053 150 A CB -0.296 18.716 19.000 0.021 0.000 1.082 150 A HN -0.062 nan 8.150 nan 0.000 0.639 151 S N 1.119 116.894 115.700 0.126 0.000 3.298 151 S HA -0.137 4.333 4.470 -0.000 0.000 0.273 151 S C 0.969 175.713 174.600 0.241 0.000 0.804 151 S CA 1.031 59.325 58.200 0.156 0.000 1.369 151 S CB -0.552 62.708 63.200 0.098 0.000 0.993 151 S HN 0.752 nan 8.310 nan 0.000 0.449 152 E N 0.469 120.872 120.200 0.337 0.000 2.340 152 E HA 0.148 4.498 4.350 -0.000 0.000 0.198 152 E C 2.286 179.201 176.600 0.524 0.000 0.961 152 E CA 0.771 57.434 56.400 0.438 0.000 0.905 152 E CB -0.273 29.639 29.700 0.352 0.000 0.884 152 E HN 0.645 nan 8.360 nan 0.000 0.491 153 A N 1.686 124.795 122.820 0.481 0.000 1.892 153 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 153 A C 2.132 179.750 177.584 0.057 0.000 1.188 153 A CA 2.124 54.203 52.037 0.070 0.000 0.631 153 A CB -0.527 18.357 19.000 -0.193 0.000 0.822 153 A HN 0.194 nan 8.150 nan 0.000 0.447 154 E N -0.512 119.717 120.200 0.047 0.000 2.147 154 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 154 E C 1.853 178.414 176.600 -0.064 0.000 1.005 154 E CA 1.875 58.245 56.400 -0.051 0.000 0.810 154 E CB -0.336 29.291 29.700 -0.121 0.000 0.736 154 E HN 0.755 nan 8.360 nan 0.000 0.460 155 H N -0.778 118.355 119.070 0.106 0.000 2.462 155 H HA 0.012 4.568 4.556 -0.000 0.000 0.292 155 H C 1.845 177.261 175.328 0.147 0.000 1.049 155 H CA 1.309 57.426 56.048 0.116 0.000 1.334 155 H CB 0.353 30.187 29.762 0.121 0.000 1.404 155 H HN 0.259 nan 8.280 nan 0.000 0.544 156 Q N 0.595 120.559 119.800 0.272 0.000 2.123 156 Q HA -0.044 4.296 4.340 -0.000 0.000 0.196 156 Q C 2.336 178.427 176.000 0.151 0.000 0.958 156 Q CA 0.316 56.269 55.803 0.249 0.000 0.841 156 Q CB -0.225 28.664 28.738 0.252 0.000 0.915 156 Q HN 0.355 nan 8.270 nan 0.000 0.455 157 R N 0.609 121.139 120.500 0.050 0.000 2.154 157 R HA -0.190 4.150 4.340 -0.000 0.000 0.248 157 R C 2.002 178.285 176.300 -0.028 0.000 1.155 157 R CA 1.408 57.495 56.100 -0.023 0.000 0.979 157 R CB -0.080 30.184 30.300 -0.060 0.000 0.869 157 R HN 0.242 nan 8.270 nan 0.000 0.452 158 A N -0.182 122.657 122.820 0.032 0.000 1.854 158 A HA -0.206 4.114 4.320 -0.000 0.000 0.214 158 A C 1.975 179.612 177.584 0.087 0.000 1.192 158 A CA 1.266 53.329 52.037 0.044 0.000 0.611 158 A CB -0.935 18.113 19.000 0.080 0.000 0.832 158 A HN 0.577 nan 8.150 nan 0.000 0.442 159 Y N 0.682 121.007 120.300 0.041 0.000 2.181 159 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 159 Y C 1.944 177.868 175.900 0.041 0.000 1.146 159 Y CA 1.827 59.950 58.100 0.039 0.000 1.164 159 Y CB -0.292 38.178 38.460 0.016 0.000 0.982 159 Y HN 0.207 nan 8.280 nan 0.000 0.515 160 L N -0.099 121.120 121.223 -0.006 0.000 1.988 160 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 160 L C 2.245 179.056 176.870 -0.098 0.000 1.071 160 L CA 1.924 56.731 54.840 -0.055 0.000 0.744 160 L CB -0.614 41.511 42.059 0.109 0.000 0.893 160 L HN 0.196 nan 8.230 nan 0.000 0.433 161 E N -0.850 119.195 120.200 -0.259 0.000 2.427 161 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 161 E C 0.947 177.404 176.600 -0.238 0.000 1.028 161 E CA 0.827 56.904 56.400 -0.538 0.000 0.864 161 E CB 0.268 29.575 29.700 -0.655 0.000 0.813 161 E HN 0.461 nan 8.360 nan 0.000 0.514 162 D N -1.657 118.666 120.400 -0.129 0.000 3.081 162 D HA 0.009 4.649 4.640 -0.000 0.000 0.243 162 D C 1.629 177.929 176.300 0.000 0.000 1.388 162 D CA 0.715 54.686 54.000 -0.048 0.000 1.245 162 D CB 0.131 40.915 40.800 -0.026 0.000 1.319 162 D HN -0.130 nan 8.370 nan 0.000 0.377 163 T N -0.227 114.316 114.554 -0.018 0.000 2.732 163 T HA -0.137 4.213 4.350 -0.000 0.000 0.261 163 T C 2.101 176.806 174.700 0.008 0.000 1.040 163 T CA 1.234 63.379 62.100 0.076 0.000 1.145 163 T CB -0.830 68.133 68.868 0.160 0.000 0.866 163 T HN 0.337 nan 8.240 nan 0.000 0.427 164 c N 1.472 119.777 118.600 -0.491 0.000 2.413 164 c HA -0.100 4.470 4.570 -0.000 0.000 0.277 164 c C 2.788 176.897 174.090 0.031 0.000 1.228 164 c CA 0.787 56.897 56.329 -0.365 0.000 1.731 164 c CB -1.323 40.800 42.510 -0.645 0.000 2.042 164 c HN 0.387 nan 8.230 nan 0.000 0.468 165 V N 0.692 120.621 119.914 0.026 0.000 2.250 165 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 165 V C 2.508 178.694 176.094 0.154 0.000 1.060 165 V CA 2.704 65.076 62.300 0.121 0.000 1.030 165 V CB -0.950 30.955 31.823 0.138 0.000 0.643 165 V HN 0.679 nan 8.190 nan 0.000 0.445 166 E N -1.519 118.764 120.200 0.137 0.000 2.077 166 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 166 E C 2.024 178.614 176.600 -0.017 0.000 0.989 166 E CA 1.840 58.277 56.400 0.063 0.000 0.800 166 E CB -0.163 29.546 29.700 0.015 0.000 0.746 166 E HN 0.734 nan 8.360 nan 0.000 0.452 167 W N 0.217 121.530 121.300 0.022 0.000 2.518 167 W HA -0.033 4.627 4.660 -0.000 0.000 0.273 167 W C 2.018 178.563 176.519 0.043 0.000 1.247 167 W CA 0.024 57.339 57.345 -0.049 0.000 1.288 167 W CB -0.381 29.108 29.460 0.048 0.000 1.107 167 W HN 0.193 nan 8.180 nan 0.000 0.586 168 L N 0.042 121.459 121.223 0.323 0.000 1.990 168 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 168 L C 2.179 179.064 176.870 0.024 0.000 1.072 168 L CA 2.245 57.210 54.840 0.208 0.000 0.755 168 L CB -1.319 40.781 42.059 0.069 0.000 0.889 168 L HN 0.076 nan 8.230 nan 0.000 0.432 169 H N -1.043 118.011 119.070 -0.026 0.000 2.387 169 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 169 H C 2.164 177.387 175.328 -0.175 0.000 1.090 169 H CA 1.656 57.636 56.048 -0.114 0.000 1.332 169 H CB 0.140 29.830 29.762 -0.120 0.000 1.386 169 H HN 0.290 nan 8.280 nan 0.000 0.516 170 K N -0.276 120.033 120.400 -0.153 0.000 2.148 170 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 170 K C 1.290 177.747 176.600 -0.239 0.000 1.050 170 K CA 0.999 57.077 56.287 -0.348 0.000 0.942 170 K CB 0.109 32.134 32.500 -0.791 0.000 0.724 170 K HN 0.329 nan 8.250 nan 0.000 0.446 171 Y N 0.711 121.010 120.300 -0.002 0.000 2.243 171 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 171 Y C 1.974 177.762 175.900 -0.186 0.000 1.124 171 Y CA 0.607 58.725 58.100 0.031 0.000 1.159 171 Y CB -0.297 38.202 38.460 0.064 0.000 1.008 171 Y HN -0.075 nan 8.280 nan 0.000 0.527 172 L N -0.297 120.885 121.223 -0.069 0.000 2.083 172 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 172 L C 2.317 179.058 176.870 -0.214 0.000 1.083 172 L CA 1.281 55.986 54.840 -0.225 0.000 0.752 172 L CB -0.354 41.551 42.059 -0.256 0.000 0.899 172 L HN 0.203 nan 8.230 nan 0.000 0.433 173 E N 0.251 120.370 120.200 -0.136 0.000 2.204 173 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 173 E C 2.028 178.557 176.600 -0.119 0.000 0.990 173 E CA 1.021 57.350 56.400 -0.118 0.000 0.821 173 E CB 0.123 29.765 29.700 -0.098 0.000 0.750 173 E HN 0.507 nan 8.360 nan 0.000 0.477 174 K N -0.800 119.537 120.400 -0.106 0.000 2.211 174 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 174 K C 1.656 178.160 176.600 -0.161 0.000 1.052 174 K CA 0.887 57.159 56.287 -0.024 0.000 0.973 174 K CB 0.329 32.939 32.500 0.183 0.000 0.766 174 K HN -0.028 nan 8.250 nan 0.000 0.466 175 G N 0.773 109.232 108.800 -0.568 0.000 3.707 175 G HA2 0.020 3.980 3.960 -0.000 0.000 0.286 175 G HA3 0.020 3.980 3.960 -0.000 0.000 0.286 175 G C 0.703 175.249 174.900 -0.589 0.000 1.112 175 G CA -0.297 44.201 45.100 -1.003 0.000 0.861 175 G HN 0.050 nan 8.290 nan 0.000 0.534 176 K N 1.126 121.320 120.400 -0.343 0.000 2.001 176 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 176 K C 2.294 178.781 176.600 -0.187 0.000 1.050 176 K CA 2.000 58.152 56.287 -0.224 0.000 0.934 176 K CB 0.168 32.581 32.500 -0.145 0.000 0.718 176 K HN 0.326 nan 8.250 nan 0.000 0.443 177 E N -0.452 119.647 120.200 -0.170 0.000 2.463 177 E HA -0.126 4.224 4.350 -0.000 0.000 0.201 177 E C 1.221 177.720 176.600 -0.169 0.000 1.045 177 E CA 1.625 57.944 56.400 -0.134 0.000 0.872 177 E CB -0.375 29.258 29.700 -0.113 0.000 0.797 177 E HN 0.559 nan 8.360 nan 0.000 0.538 178 T N -3.415 111.001 114.554 -0.229 0.000 3.105 178 T HA 0.190 4.540 4.350 -0.000 0.000 0.257 178 T C 1.377 175.868 174.700 -0.349 0.000 0.949 178 T CA -0.301 61.645 62.100 -0.256 0.000 0.959 178 T CB -0.365 68.361 68.868 -0.237 0.000 1.205 178 T HN -0.004 nan 8.240 nan 0.000 0.496 179 L N 0.978 121.977 121.223 -0.374 0.000 2.109 179 L HA 0.395 4.735 4.340 -0.000 0.000 0.207 179 L C 2.033 178.829 176.870 -0.123 0.000 1.086 179 L CA 1.337 55.995 54.840 -0.304 0.000 0.760 179 L CB -0.821 41.057 42.059 -0.301 0.000 0.910 179 L HN 0.276 nan 8.230 nan 0.000 0.437 180 L N -1.691 119.480 121.223 -0.087 0.000 2.611 180 L HA 0.019 4.359 4.340 -0.000 0.000 0.229 180 L C 0.101 176.986 176.870 0.025 0.000 1.137 180 L CA -0.148 54.699 54.840 0.011 0.000 0.901 180 L CB -0.229 41.826 42.059 -0.006 0.000 1.098 180 L HN 0.217 nan 8.230 nan 0.000 0.456 181 H N 0.558 119.563 119.070 -0.107 0.000 2.820 181 H HA 0.308 4.864 4.556 -0.000 0.000 0.278 181 H C -0.337 174.989 175.328 -0.004 0.000 1.142 181 H CA -0.464 55.543 56.048 -0.068 0.000 1.346 181 H CB 0.296 29.996 29.762 -0.104 0.000 1.438 181 H HN 0.019 nan 8.280 nan 0.000 0.473 182 L N 4.288 125.350 121.223 -0.269 0.000 2.410 182 L HA 0.141 4.481 4.340 -0.000 0.000 0.273 182 L C 0.386 177.181 176.870 -0.126 0.000 1.152 182 L CA 0.148 54.933 54.840 -0.091 0.000 0.855 182 L CB 0.596 42.616 42.059 -0.065 0.000 1.129 182 L HN 0.662 nan 8.230 nan 0.000 0.463 183 E N 5.827 126.124 120.200 0.162 0.000 2.145 183 E HA 0.380 4.730 4.350 -0.000 0.000 0.270 183 E C -2.461 174.305 176.600 0.278 0.000 0.906 183 E CA -1.947 54.584 56.400 0.218 0.000 0.761 183 E CB 1.490 31.382 29.700 0.320 0.000 1.116 183 E HN 0.187 nan 8.360 nan 0.000 0.408 184 P HA 0.250 nan 4.420 nan 0.000 0.284 184 P C -2.651 174.732 177.300 0.139 0.000 1.253 184 P CA -1.873 61.324 63.100 0.160 0.000 0.800 184 P CB 0.639 32.404 31.700 0.109 0.000 0.961 185 P HA 0.245 nan 4.420 nan 0.000 0.281 185 P C -0.489 176.878 177.300 0.112 0.000 1.252 185 P CA -0.248 62.908 63.100 0.094 0.000 0.778 185 P CB 0.587 32.147 31.700 -0.233 0.000 0.895 186 K N 2.110 122.622 120.400 0.187 0.000 2.278 186 K HA 0.223 4.543 4.320 -0.000 0.000 0.289 186 K C 0.367 177.115 176.600 0.247 0.000 1.080 186 K CA -0.031 56.368 56.287 0.185 0.000 0.934 186 K CB -0.196 32.413 32.500 0.182 0.000 1.093 186 K HN 0.467 nan 8.250 nan 0.000 0.459 187 T N 1.606 116.275 114.554 0.191 0.000 2.795 187 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 187 T C -0.378 174.479 174.700 0.262 0.000 0.980 187 T CA -0.903 61.302 62.100 0.176 0.000 1.012 187 T CB 0.845 69.752 68.868 0.065 0.000 0.936 187 T HN 0.650 nan 8.240 nan 0.000 0.457 188 H N -0.035 119.141 119.070 0.177 0.000 3.037 188 H HA 0.596 5.152 4.556 -0.000 0.000 0.355 188 H C -1.838 173.660 175.328 0.284 0.000 1.263 188 H CA -1.105 55.050 56.048 0.177 0.000 1.129 188 H CB 1.003 30.832 29.762 0.111 0.000 1.861 188 H HN 0.505 nan 8.280 nan 0.000 0.546 189 V N 1.798 121.927 119.914 0.358 0.000 2.435 189 V HA 0.410 4.529 4.120 -0.000 0.000 0.290 189 V C 0.503 176.874 176.094 0.462 0.000 1.030 189 V CA -0.480 62.057 62.300 0.395 0.000 0.881 189 V CB 1.255 33.362 31.823 0.472 0.000 0.983 189 V HN 0.959 nan 8.190 nan 0.000 0.445 190 T N 0.555 115.296 114.554 0.312 0.000 2.823 190 T HA 0.444 4.794 4.350 -0.000 0.000 0.279 190 T C -0.518 174.003 174.700 -0.298 0.000 0.998 190 T CA -0.585 61.591 62.100 0.128 0.000 0.994 190 T CB 1.309 70.298 68.868 0.202 0.000 0.960 190 T HN 0.719 nan 8.240 nan 0.000 0.448 191 H N 2.614 121.395 119.070 -0.481 0.000 2.473 191 H HA 0.317 4.873 4.556 -0.000 0.000 0.327 191 H C -0.774 174.055 175.328 -0.831 0.000 1.105 191 H CA -0.324 55.323 56.048 -0.669 0.000 1.280 191 H CB 0.662 30.137 29.762 -0.479 0.000 1.450 191 H HN 0.709 nan 8.280 nan 0.000 0.492 192 H N 5.112 123.934 119.070 -0.413 0.000 2.934 192 H HA 0.218 4.774 4.556 -0.000 0.000 0.340 192 H C -2.646 172.518 175.328 -0.274 0.000 1.008 192 H CA -1.796 54.128 56.048 -0.207 0.000 1.317 192 H CB 2.106 31.771 29.762 -0.162 0.000 1.670 192 H HN 0.517 nan 8.280 nan 0.000 0.516 193 P HA 0.322 nan 4.420 nan 0.000 0.279 193 P C 0.429 177.719 177.300 -0.017 0.000 1.252 193 P CA -0.409 62.682 63.100 -0.015 0.000 0.811 193 P CB 2.001 33.740 31.700 0.064 0.000 1.035 194 I N -0.313 120.238 120.570 -0.032 0.000 3.345 194 I HA 0.017 4.187 4.170 -0.000 0.000 0.258 194 I C 1.522 177.636 176.117 -0.005 0.000 1.134 194 I CA 0.646 61.931 61.300 -0.024 0.000 1.457 194 I CB 0.094 38.070 38.000 -0.040 0.000 1.425 194 I HN 0.462 nan 8.210 nan 0.000 0.461 195 S N -0.602 115.099 115.700 0.002 0.000 3.848 195 S HA 0.321 4.791 4.470 -0.000 0.000 0.266 195 S C 0.117 174.714 174.600 -0.005 0.000 1.050 195 S CA -0.349 57.862 58.200 0.017 0.000 1.322 195 S CB 0.875 64.108 63.200 0.054 0.000 1.264 195 S HN 0.019 nan 8.310 nan 0.000 0.751 196 D N 0.025 120.408 120.400 -0.028 0.000 2.338 196 D HA 0.243 4.883 4.640 -0.000 0.000 0.208 196 D C 1.222 177.363 176.300 -0.265 0.000 0.997 196 D CA 0.929 54.828 54.000 -0.168 0.000 0.880 196 D CB -0.152 40.484 40.800 -0.273 0.000 0.980 196 D HN 0.638 nan 8.370 nan 0.000 0.509 197 H N -0.531 118.534 119.070 -0.008 0.000 2.648 197 H HA 0.382 4.938 4.556 -0.000 0.000 0.265 197 H C 0.081 175.393 175.328 -0.026 0.000 0.961 197 H CA 0.274 56.315 56.048 -0.012 0.000 1.185 197 H CB 0.943 30.697 29.762 -0.013 0.000 1.449 197 H HN -0.031 nan 8.280 nan 0.000 0.523 198 E N 0.055 120.291 120.200 0.060 0.000 2.317 198 E HA 0.738 5.088 4.350 -0.000 0.000 0.270 198 E C -1.186 175.380 176.600 -0.057 0.000 0.885 198 E CA -1.006 55.387 56.400 -0.011 0.000 0.760 198 E CB 2.809 32.498 29.700 -0.018 0.000 1.227 198 E HN 0.218 nan 8.360 nan 0.000 0.434 199 A N 1.055 123.800 122.820 -0.124 0.000 2.606 199 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 199 A C -1.168 176.243 177.584 -0.288 0.000 1.082 199 A CA -0.734 51.182 52.037 -0.202 0.000 0.685 199 A CB 1.933 20.787 19.000 -0.244 0.000 1.284 199 A HN 0.415 nan 8.150 nan 0.000 0.408 200 T N 1.793 116.159 114.554 -0.312 0.000 2.772 200 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 200 T C -0.501 173.972 174.700 -0.379 0.000 0.994 200 T CA -0.126 61.796 62.100 -0.297 0.000 0.951 200 T CB 0.478 69.246 68.868 -0.166 0.000 0.933 200 T HN 0.442 nan 8.240 nan 0.000 0.447 201 L N 3.791 124.761 121.223 -0.422 0.000 2.265 201 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 201 L C 0.428 177.278 176.870 -0.033 0.000 1.033 201 L CA -0.713 53.917 54.840 -0.350 0.000 0.814 201 L CB 1.113 42.899 42.059 -0.455 0.000 1.203 201 L HN 0.485 nan 8.230 nan 0.000 0.423 202 R N 3.474 124.033 120.500 0.098 0.000 2.343 202 R HA 0.381 4.721 4.340 -0.000 0.000 0.320 202 R C -1.224 175.237 176.300 0.268 0.000 0.956 202 R CA -0.442 55.764 56.100 0.177 0.000 0.836 202 R CB 1.454 31.700 30.300 -0.089 0.000 1.151 202 R HN 0.621 nan 8.270 nan 0.000 0.450 203 c N 6.396 125.149 118.600 0.255 0.000 2.325 203 c HA 0.472 5.042 4.570 -0.000 0.000 0.347 203 c C -0.831 173.240 174.090 -0.033 0.000 1.263 203 c CA -0.503 55.857 56.329 0.053 0.000 1.806 203 c CB -0.549 41.756 42.510 -0.341 0.000 2.405 203 c HN 0.879 nan 8.230 nan 0.000 0.537 204 W N 3.988 125.229 121.300 -0.099 0.000 2.496 204 W HA 0.598 5.258 4.660 -0.000 0.000 0.327 204 W C 0.045 176.534 176.519 -0.051 0.000 1.086 204 W CA -0.255 57.034 57.345 -0.094 0.000 1.222 204 W CB 1.232 30.436 29.460 -0.426 0.000 1.304 204 W HN 0.862 nan 8.180 nan 0.000 0.547 205 A N 4.273 127.258 122.820 0.275 0.000 2.343 205 A HA 0.878 5.198 4.320 -0.000 0.000 0.316 205 A C -1.655 176.219 177.584 0.485 0.000 1.104 205 A CA -0.698 51.491 52.037 0.253 0.000 0.768 205 A CB 0.877 19.921 19.000 0.074 0.000 1.213 205 A HN 0.699 nan 8.150 nan 0.000 0.456 206 L N 1.990 123.487 121.223 0.458 0.000 2.441 206 L HA 0.600 4.940 4.340 -0.000 0.000 0.270 206 L C 0.598 177.682 176.870 0.356 0.000 0.973 206 L CA 0.019 55.106 54.840 0.411 0.000 0.842 206 L CB 2.002 44.270 42.059 0.349 0.000 1.239 206 L HN 1.390 nan 8.230 nan 0.000 0.406 207 G N 3.318 112.244 108.800 0.210 0.000 2.462 207 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.283 207 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.283 207 G C -0.787 174.242 174.900 0.214 0.000 1.043 207 G CA 0.125 45.289 45.100 0.106 0.000 1.300 207 G HN 0.532 nan 8.290 nan 0.000 0.518 208 F N -0.627 119.418 119.950 0.159 0.000 2.556 208 F HA 0.711 5.238 4.527 -0.000 0.000 0.314 208 F C 0.627 176.615 175.800 0.314 0.000 1.106 208 F CA -2.333 55.755 58.000 0.147 0.000 0.911 208 F CB 1.072 39.956 39.000 -0.193 0.000 1.190 208 F HN 0.050 nan 8.300 nan 0.000 0.448 209 Y N 2.237 122.758 120.300 0.368 0.000 2.262 209 Y HA 0.377 4.927 4.550 -0.000 0.000 0.295 209 Y C -1.741 174.325 175.900 0.277 0.000 1.121 209 Y CA 0.106 58.393 58.100 0.311 0.000 1.144 209 Y CB -0.551 38.053 38.460 0.240 0.000 1.043 209 Y HN 0.361 nan 8.280 nan 0.000 0.528 210 P HA 0.074 nan 4.420 nan 0.000 0.267 210 P C -0.191 177.122 177.300 0.022 0.000 1.209 210 P CA 0.749 63.888 63.100 0.064 0.000 0.763 210 P CB 1.424 33.153 31.700 0.047 0.000 0.816 211 A N 3.400 125.994 122.820 -0.376 0.000 1.897 211 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 211 A C 1.087 178.533 177.584 -0.230 0.000 1.181 211 A CA 0.825 52.397 52.037 -0.775 0.000 0.620 211 A CB -0.927 17.342 19.000 -1.219 0.000 0.821 211 A HN 0.553 nan 8.150 nan 0.000 0.443 212 E N 0.081 120.196 120.200 -0.140 0.000 2.606 212 E HA 0.301 4.651 4.350 -0.000 0.000 0.248 212 E C -0.478 176.140 176.600 0.029 0.000 1.005 212 E CA 0.425 56.787 56.400 -0.062 0.000 0.946 212 E CB -0.187 29.464 29.700 -0.082 0.000 0.928 212 E HN 0.429 nan 8.360 nan 0.000 0.494 213 I N 3.071 123.651 120.570 0.017 0.000 3.191 213 I HA 0.491 4.661 4.170 -0.000 0.000 0.313 213 I C -1.221 174.861 176.117 -0.059 0.000 1.193 213 I CA -0.588 60.703 61.300 -0.014 0.000 0.968 213 I CB 2.429 40.321 38.000 -0.180 0.000 1.262 213 I HN 0.481 nan 8.210 nan 0.000 0.456 214 T N 5.152 119.657 114.554 -0.081 0.000 3.187 214 T HA 0.440 4.790 4.350 -0.000 0.000 0.328 214 T C -0.735 173.908 174.700 -0.095 0.000 0.951 214 T CA -0.335 61.719 62.100 -0.076 0.000 1.049 214 T CB 0.617 69.452 68.868 -0.056 0.000 1.015 214 T HN 0.248 nan 8.240 nan 0.000 0.461 215 L N 3.458 124.612 121.223 -0.115 0.000 2.334 215 L HA 0.730 5.070 4.340 -0.000 0.000 0.277 215 L C 0.630 177.421 176.870 -0.131 0.000 1.075 215 L CA -0.448 54.301 54.840 -0.151 0.000 0.804 215 L CB 1.286 43.233 42.059 -0.186 0.000 1.174 215 L HN 0.692 nan 8.230 nan 0.000 0.438 216 T N -2.098 112.360 114.554 -0.160 0.000 2.909 216 T HA 0.467 4.817 4.350 -0.000 0.000 0.299 216 T C -1.254 173.360 174.700 -0.143 0.000 1.073 216 T CA -0.759 61.288 62.100 -0.088 0.000 0.999 216 T CB 1.175 70.027 68.868 -0.027 0.000 1.098 216 T HN 0.410 nan 8.240 nan 0.000 0.477 217 W N 2.067 123.413 121.300 0.078 0.000 2.417 217 W HA 0.536 5.196 4.660 -0.000 0.000 0.315 217 W C -0.186 176.409 176.519 0.126 0.000 1.045 217 W CA -0.622 56.793 57.345 0.116 0.000 1.221 217 W CB 1.660 31.175 29.460 0.092 0.000 1.309 217 W HN 0.873 nan 8.180 nan 0.000 0.453 218 Q N 2.329 122.420 119.800 0.484 0.000 2.289 218 Q HA 0.330 4.670 4.340 -0.000 0.000 0.270 218 Q C -0.976 175.208 176.000 0.307 0.000 1.038 218 Q CA -1.211 54.770 55.803 0.296 0.000 0.812 218 Q CB 1.964 30.758 28.738 0.092 0.000 1.300 218 Q HN 0.596 nan 8.270 nan 0.000 0.427 219 Q N 1.906 121.833 119.800 0.211 0.000 2.288 219 Q HA 0.128 4.468 4.340 -0.000 0.000 0.254 219 Q C -0.460 175.551 176.000 0.017 0.000 0.932 219 Q CA -0.453 55.361 55.803 0.018 0.000 0.902 219 Q CB 0.751 29.362 28.738 -0.211 0.000 1.203 219 Q HN 0.732 nan 8.270 nan 0.000 0.415 220 D N 1.939 122.335 120.400 -0.007 0.000 3.570 220 D HA -0.254 4.386 4.640 -0.000 0.000 0.192 220 D C 0.555 176.870 176.300 0.025 0.000 1.244 220 D CA 1.356 55.366 54.000 0.015 0.000 0.628 220 D CB -1.311 39.476 40.800 -0.022 0.000 0.998 220 D HN 0.984 nan 8.370 nan 0.000 0.439 221 G N 2.147 110.972 108.800 0.042 0.000 2.145 221 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.203 221 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.203 221 G C 0.656 175.558 174.900 0.004 0.000 1.096 221 G CA 0.328 45.442 45.100 0.023 0.000 1.282 221 G HN 0.358 nan 8.290 nan 0.000 0.474 222 E N 1.689 121.888 120.200 -0.001 0.000 2.058 222 E HA 0.215 4.565 4.350 -0.000 0.000 0.194 222 E C 1.472 178.045 176.600 -0.045 0.000 0.997 222 E CA 1.984 58.364 56.400 -0.033 0.000 0.801 222 E CB -0.887 28.786 29.700 -0.044 0.000 0.746 222 E HN 2.540 nan 8.360 nan 0.000 0.450 223 G N 2.815 111.619 108.800 0.008 0.000 3.110 223 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.506 223 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.506 223 G C -0.597 174.327 174.900 0.040 0.000 1.077 223 G CA -0.019 45.119 45.100 0.063 0.000 0.960 223 G HN 0.411 nan 8.290 nan 0.000 0.434 224 H N 1.015 120.146 119.070 0.103 0.000 2.547 224 H HA 0.527 5.083 4.556 -0.000 0.000 0.362 224 H C 1.268 176.674 175.328 0.129 0.000 1.181 224 H CA 0.963 57.071 56.048 0.100 0.000 1.376 224 H CB 1.486 31.307 29.762 0.098 0.000 1.488 224 H HN 0.668 nan 8.280 nan 0.000 0.583 225 T N -0.372 114.309 114.554 0.212 0.000 3.374 225 T HA 0.183 4.533 4.350 -0.000 0.000 0.267 225 T C 0.220 174.992 174.700 0.120 0.000 0.996 225 T CA -0.732 61.462 62.100 0.157 0.000 0.977 225 T CB 0.204 69.137 68.868 0.109 0.000 1.149 225 T HN 0.426 nan 8.240 nan 0.000 0.517 226 Q N 1.670 121.545 119.800 0.125 0.000 2.354 226 Q HA 0.223 4.563 4.340 -0.000 0.000 0.244 226 Q C -0.026 175.970 176.000 -0.007 0.000 0.969 226 Q CA -0.050 55.787 55.803 0.057 0.000 0.885 226 Q CB 0.563 29.326 28.738 0.042 0.000 1.241 226 Q HN 0.645 nan 8.270 nan 0.000 0.461 227 D N -0.727 119.659 120.400 -0.023 0.000 2.782 227 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 227 D C -0.630 175.628 176.300 -0.069 0.000 1.165 227 D CA 0.859 54.826 54.000 -0.055 0.000 0.664 227 D CB -1.504 39.242 40.800 -0.090 0.000 1.056 227 D HN 0.330 nan 8.370 nan 0.000 0.423 228 T N -0.311 114.233 114.554 -0.016 0.000 2.816 228 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 228 T C 0.268 175.004 174.700 0.060 0.000 0.993 228 T CA -0.545 61.572 62.100 0.029 0.000 0.994 228 T CB 1.813 70.754 68.868 0.121 0.000 1.025 228 T HN 0.322 nan 8.240 nan 0.000 0.529 229 E N 0.002 120.279 120.200 0.129 0.000 2.343 229 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 229 E C -2.025 174.656 176.600 0.136 0.000 0.910 229 E CA -0.687 55.790 56.400 0.128 0.000 0.757 229 E CB 1.763 31.566 29.700 0.170 0.000 1.218 229 E HN 0.320 nan 8.360 nan 0.000 0.435 230 L N 3.412 124.635 121.223 -0.001 0.000 2.376 230 L HA 0.641 4.981 4.340 -0.000 0.000 0.258 230 L C -1.326 175.355 176.870 -0.316 0.000 1.013 230 L CA -0.741 54.016 54.840 -0.137 0.000 0.822 230 L CB 2.081 44.090 42.059 -0.084 0.000 1.388 230 L HN 0.455 nan 8.230 nan 0.000 0.413 231 V N -0.876 118.729 119.914 -0.516 0.000 3.126 231 V HA 0.624 4.744 4.120 -0.000 0.000 0.314 231 V C -0.346 175.540 176.094 -0.347 0.000 1.138 231 V CA -0.992 60.979 62.300 -0.549 0.000 1.034 231 V CB 1.646 32.870 31.823 -0.999 0.000 1.075 231 V HN 0.813 nan 8.190 nan 0.000 0.442 232 E N 1.251 121.297 120.200 -0.257 0.000 2.299 232 E HA 0.212 4.562 4.350 -0.000 0.000 0.272 232 E C -0.151 176.375 176.600 -0.125 0.000 1.043 232 E CA -0.269 56.040 56.400 -0.152 0.000 0.895 232 E CB 0.465 30.101 29.700 -0.107 0.000 1.011 232 E HN 0.860 nan 8.360 nan 0.000 0.432 233 T N 5.911 120.431 114.554 -0.057 0.000 2.709 233 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 233 T C 0.204 174.960 174.700 0.093 0.000 1.008 233 T CA 0.367 62.496 62.100 0.048 0.000 1.194 233 T CB -0.299 68.624 68.868 0.092 0.000 0.986 233 T HN 0.448 nan 8.240 nan 0.000 0.508 234 R N 3.370 123.914 120.500 0.072 0.000 2.664 234 R HA 0.604 4.944 4.340 -0.000 0.000 0.286 234 R C -3.118 173.145 176.300 -0.062 0.000 0.967 234 R CA -2.569 53.543 56.100 0.021 0.000 0.933 234 R CB 1.103 31.390 30.300 -0.021 0.000 1.146 234 R HN 0.252 nan 8.270 nan 0.000 0.468 235 P HA 0.088 nan 4.420 nan 0.000 0.278 235 P C -0.056 177.052 177.300 -0.321 0.000 1.238 235 P CA -0.179 62.610 63.100 -0.519 0.000 0.794 235 P CB 1.568 33.026 31.700 -0.402 0.000 0.955 236 A N 2.929 125.529 122.820 -0.367 0.000 1.832 236 A HA 0.216 4.536 4.320 -0.000 0.000 0.214 236 A C 1.678 179.187 177.584 -0.125 0.000 1.200 236 A CA 2.357 54.286 52.037 -0.180 0.000 0.610 236 A CB -1.456 17.452 19.000 -0.154 0.000 0.842 236 A HN 0.683 nan 8.150 nan 0.000 0.444 237 G N -1.241 107.474 108.800 -0.142 0.000 2.624 237 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.190 237 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.190 237 G C 0.458 175.322 174.900 -0.060 0.000 1.008 237 G CA 0.996 46.045 45.100 -0.085 0.000 0.731 237 G HN 0.713 nan 8.290 nan 0.000 0.478 238 D N -0.217 120.151 120.400 -0.055 0.000 2.417 238 D HA 0.439 5.079 4.640 -0.000 0.000 0.207 238 D C 1.582 177.887 176.300 0.009 0.000 1.075 238 D CA 0.874 54.865 54.000 -0.014 0.000 0.851 238 D CB 0.130 40.933 40.800 0.005 0.000 0.976 238 D HN 1.564 nan 8.370 nan 0.000 0.505 239 G N -0.210 108.567 108.800 -0.038 0.000 2.186 239 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.130 239 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.130 239 G C 0.191 175.136 174.900 0.075 0.000 1.031 239 G CA -0.023 45.093 45.100 0.026 0.000 0.697 239 G HN 0.613 nan 8.290 nan 0.000 0.494 240 T N -1.859 112.624 114.554 -0.119 0.000 2.718 240 T HA 0.878 5.228 4.350 -0.000 0.000 0.267 240 T C -0.544 173.819 174.700 -0.561 0.000 0.957 240 T CA -1.010 61.022 62.100 -0.113 0.000 1.025 240 T CB 2.116 70.973 68.868 -0.018 0.000 1.355 240 T HN 0.400 nan 8.240 nan 0.000 0.572 241 F N -0.085 119.536 119.950 -0.548 0.000 2.599 241 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 241 F C -0.061 175.199 175.800 -0.900 0.000 1.076 241 F CA -0.849 56.690 58.000 -0.769 0.000 0.937 241 F CB 2.626 41.047 39.000 -0.966 0.000 1.282 241 F HN 0.510 nan 8.300 nan 0.000 0.460 242 Q N 1.475 121.168 119.800 -0.178 0.000 2.433 242 Q HA 0.685 5.025 4.340 -0.000 0.000 0.279 242 Q C -1.440 174.701 176.000 0.234 0.000 1.105 242 Q CA -1.324 54.559 55.803 0.133 0.000 0.815 242 Q CB 3.668 32.506 28.738 0.165 0.000 1.403 242 Q HN 0.510 nan 8.270 nan 0.000 0.435 243 K N 1.563 122.113 120.400 0.249 0.000 2.600 243 K HA 0.278 4.598 4.320 -0.000 0.000 0.262 243 K C -2.051 174.507 176.600 -0.070 0.000 0.935 243 K CA -0.494 55.800 56.287 0.012 0.000 0.866 243 K CB 1.430 33.983 32.500 0.089 0.000 1.354 243 K HN 0.747 nan 8.250 nan 0.000 0.419 244 W N 1.791 122.920 121.300 -0.285 0.000 2.781 244 W HA 0.840 5.500 4.660 -0.000 0.000 0.345 244 W C -1.563 174.796 176.519 -0.266 0.000 1.085 244 W CA -1.127 55.946 57.345 -0.454 0.000 1.198 244 W CB 1.486 30.334 29.460 -1.020 0.000 1.423 244 W HN 0.631 nan 8.180 nan 0.000 0.532 245 A N 1.687 124.650 122.820 0.238 0.000 2.343 245 A HA 0.835 5.155 4.320 -0.000 0.000 0.308 245 A C -1.097 176.843 177.584 0.593 0.000 1.092 245 A CA -0.583 51.618 52.037 0.274 0.000 0.751 245 A CB 1.170 20.152 19.000 -0.030 0.000 1.203 245 A HN 1.082 nan 8.150 nan 0.000 0.452 246 A N 1.034 124.237 122.820 0.638 0.000 2.386 246 A HA 0.931 5.251 4.320 -0.000 0.000 0.308 246 A C -0.887 176.786 177.584 0.149 0.000 1.128 246 A CA -0.669 51.629 52.037 0.435 0.000 0.789 246 A CB 1.736 20.883 19.000 0.245 0.000 1.325 246 A HN 2.156 nan 8.150 nan 0.000 0.437 247 V N 0.809 120.569 119.914 -0.257 0.000 3.000 247 V HA 0.464 4.584 4.120 -0.000 0.000 0.300 247 V C -1.297 174.510 176.094 -0.478 0.000 1.251 247 V CA -0.483 61.517 62.300 -0.501 0.000 0.972 247 V CB 2.152 33.330 31.823 -1.075 0.000 1.065 247 V HN 0.882 nan 8.190 nan 0.000 0.431 248 V N 6.794 126.486 119.914 -0.370 0.000 2.427 248 V HA 0.444 4.564 4.120 -0.000 0.000 0.268 248 V C -0.022 175.817 176.094 -0.425 0.000 1.046 248 V CA -0.019 62.089 62.300 -0.319 0.000 0.970 248 V CB 1.212 32.917 31.823 -0.197 0.000 1.001 248 V HN 0.621 nan 8.190 nan 0.000 0.476 249 V N 7.528 127.194 119.914 -0.414 0.000 2.604 249 V HA 0.390 4.510 4.120 -0.000 0.000 0.305 249 V C -2.401 173.579 176.094 -0.189 0.000 1.043 249 V CA -2.253 59.785 62.300 -0.435 0.000 0.888 249 V CB 2.321 33.830 31.823 -0.524 0.000 0.995 249 V HN 0.690 nan 8.190 nan 0.000 0.429 250 P HA 0.062 nan 4.420 nan 0.000 0.256 250 P C -0.004 177.308 177.300 0.020 0.000 1.189 250 P CA 0.366 63.471 63.100 0.008 0.000 0.808 250 P CB 0.102 31.840 31.700 0.063 0.000 0.793 251 S N 2.928 118.634 115.700 0.009 0.000 2.593 251 S HA 0.249 4.719 4.470 -0.000 0.000 0.300 251 S C 1.597 176.218 174.600 0.034 0.000 1.267 251 S CA 1.272 59.481 58.200 0.016 0.000 1.065 251 S CB -0.261 62.938 63.200 -0.002 0.000 0.807 251 S HN 0.850 nan 8.310 nan 0.000 0.499 252 G N 3.467 112.299 108.800 0.053 0.000 2.659 252 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.202 252 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.202 252 G C -0.275 174.673 174.900 0.080 0.000 1.186 252 G CA -0.408 44.726 45.100 0.057 0.000 0.783 252 G HN 0.620 nan 8.290 nan 0.000 0.521 253 E N 1.052 121.304 120.200 0.085 0.000 2.546 253 E HA 0.462 4.812 4.350 -0.000 0.000 0.227 253 E C 0.121 176.805 176.600 0.139 0.000 1.009 253 E CA -0.324 56.137 56.400 0.101 0.000 0.813 253 E CB 1.271 31.013 29.700 0.071 0.000 1.269 253 E HN 0.413 nan 8.360 nan 0.000 0.432 254 E N 0.732 121.028 120.200 0.159 0.000 2.250 254 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 254 E C 1.534 178.277 176.600 0.238 0.000 0.986 254 E CA 0.489 56.993 56.400 0.173 0.000 0.849 254 E CB 0.293 30.038 29.700 0.075 0.000 0.797 254 E HN 0.277 nan 8.360 nan 0.000 0.482 255 Q N 0.360 120.295 119.800 0.226 0.000 2.234 255 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 255 Q C 1.766 177.848 176.000 0.136 0.000 0.980 255 Q CA 0.737 56.664 55.803 0.208 0.000 0.869 255 Q CB -0.051 28.785 28.738 0.163 0.000 0.912 255 Q HN 0.203 nan 8.270 nan 0.000 0.436 256 R N -0.073 120.464 120.500 0.061 0.000 2.170 256 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 256 R C 0.161 176.310 176.300 -0.252 0.000 1.145 256 R CA 0.806 56.829 56.100 -0.128 0.000 0.984 256 R CB -0.181 29.963 30.300 -0.260 0.000 0.869 256 R HN 0.275 nan 8.270 nan 0.000 0.455 257 Y N 0.023 120.376 120.300 0.088 0.000 2.341 257 Y HA 0.196 4.746 4.550 -0.000 0.000 0.337 257 Y C 0.557 176.634 175.900 0.294 0.000 1.014 257 Y CA -0.663 57.513 58.100 0.126 0.000 1.111 257 Y CB 1.774 40.193 38.460 -0.068 0.000 1.194 257 Y HN -0.124 nan 8.280 nan 0.000 0.462 258 T N -0.643 114.230 114.554 0.531 0.000 2.887 258 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 258 T C -0.919 174.097 174.700 0.527 0.000 1.021 258 T CA -0.859 61.535 62.100 0.491 0.000 1.000 258 T CB 1.400 70.462 68.868 0.324 0.000 1.034 258 T HN 0.747 nan 8.240 nan 0.000 0.467 259 c N 2.637 121.357 118.600 0.200 0.000 2.355 259 c HA 0.785 5.355 4.570 -0.000 0.000 0.332 259 c C -0.924 173.071 174.090 -0.159 0.000 1.255 259 c CA -0.202 55.991 56.329 -0.227 0.000 1.792 259 c CB -0.657 41.484 42.510 -0.616 0.000 2.300 259 c HN 1.051 nan 8.230 nan 0.000 0.515 260 H N 2.127 121.076 119.070 -0.201 0.000 2.600 260 H HA 0.609 5.165 4.556 -0.000 0.000 0.357 260 H C -0.721 174.514 175.328 -0.156 0.000 1.106 260 H CA -0.316 55.659 56.048 -0.122 0.000 1.193 260 H CB 1.845 31.568 29.762 -0.065 0.000 1.594 260 H HN 0.484 nan 8.280 nan 0.000 0.526 261 V N 3.399 123.286 119.914 -0.045 0.000 2.378 261 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 261 V C -0.304 175.768 176.094 -0.037 0.000 1.016 261 V CA -0.812 61.438 62.300 -0.085 0.000 0.840 261 V CB 1.424 33.173 31.823 -0.122 0.000 0.994 261 V HN 0.665 nan 8.190 nan 0.000 0.431 262 Q N 4.602 124.379 119.800 -0.040 0.000 2.430 262 Q HA 0.399 4.739 4.340 -0.000 0.000 0.245 262 Q C -0.915 175.087 176.000 0.003 0.000 1.021 262 Q CA -0.035 55.758 55.803 -0.016 0.000 0.867 262 Q CB 1.053 29.777 28.738 -0.024 0.000 1.210 262 Q HN 0.866 nan 8.270 nan 0.000 0.487 263 H N 1.284 120.285 119.070 -0.115 0.000 2.747 263 H HA 0.151 4.707 4.556 -0.000 0.000 0.371 263 H C 0.229 175.512 175.328 -0.075 0.000 1.161 263 H CA -0.267 55.704 56.048 -0.129 0.000 1.167 263 H CB 2.035 31.691 29.762 -0.177 0.000 1.732 263 H HN 0.659 nan 8.280 nan 0.000 0.544 264 E N 2.034 121.828 120.200 -0.676 0.000 2.072 264 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 264 E C 1.747 178.164 176.600 -0.305 0.000 0.982 264 E CA 1.168 57.312 56.400 -0.427 0.000 0.803 264 E CB -0.263 29.200 29.700 -0.394 0.000 0.755 264 E HN 0.853 nan 8.360 nan 0.000 0.453 265 G N 1.097 109.671 108.800 -0.376 0.000 2.408 265 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 265 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 265 G C 0.757 175.684 174.900 0.044 0.000 1.150 265 G CA 0.090 45.172 45.100 -0.030 0.000 0.776 265 G HN 0.100 nan 8.290 nan 0.000 0.542 266 L N 1.058 122.341 121.223 0.100 0.000 2.426 266 L HA 0.182 4.522 4.340 -0.000 0.000 0.271 266 L C -0.980 175.899 176.870 0.015 0.000 1.169 266 L CA -1.371 53.508 54.840 0.064 0.000 0.836 266 L CB 1.282 43.385 42.059 0.074 0.000 1.112 266 L HN 0.020 nan 8.230 nan 0.000 0.465 267 P HA -0.070 nan 4.420 nan 0.000 0.217 267 P C -0.463 176.839 177.300 0.003 0.000 1.154 267 P CA 0.690 63.791 63.100 0.001 0.000 0.841 267 P CB 0.175 31.877 31.700 0.003 0.000 0.788 268 E N 0.428 120.633 120.200 0.008 0.000 2.166 268 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 268 E C -2.631 173.975 176.600 0.010 0.000 0.941 268 E CA -2.931 53.475 56.400 0.009 0.000 0.784 268 E CB 0.771 30.475 29.700 0.008 0.000 1.115 268 E HN -0.062 nan 8.360 nan 0.000 0.399 269 P HA 0.006 nan 4.420 nan 0.000 0.267 269 P C -0.535 176.767 177.300 0.004 0.000 1.328 269 P CA -0.215 62.900 63.100 0.025 0.000 0.990 269 P CB 0.230 31.964 31.700 0.058 0.000 1.168 270 V N 3.374 123.268 119.914 -0.034 0.000 2.740 270 V HA 0.083 4.203 4.120 -0.000 0.000 0.303 270 V C 0.938 176.921 176.094 -0.185 0.000 1.054 270 V CA 0.216 62.472 62.300 -0.073 0.000 1.106 270 V CB 0.091 31.884 31.823 -0.050 0.000 0.957 270 V HN 0.403 nan 8.190 nan 0.000 0.486 271 T N 5.947 120.365 114.554 -0.226 0.000 2.875 271 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 271 T C -0.361 174.230 174.700 -0.183 0.000 0.995 271 T CA -0.372 61.496 62.100 -0.385 0.000 1.060 271 T CB 1.081 69.761 68.868 -0.313 0.000 0.967 271 T HN 0.435 nan 8.240 nan 0.000 0.476 272 L N 2.332 123.462 121.223 -0.154 0.000 2.386 272 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 272 L C 0.713 177.649 176.870 0.110 0.000 0.993 272 L CA -0.778 54.059 54.840 -0.005 0.000 0.819 272 L CB 2.491 44.548 42.059 -0.004 0.000 1.294 272 L HN 0.523 nan 8.230 nan 0.000 0.414 273 R N 1.482 122.084 120.500 0.170 0.000 2.243 273 R HA 0.172 4.512 4.340 -0.000 0.000 0.193 273 R C -0.862 175.677 176.300 0.398 0.000 0.933 273 R CA 0.195 56.435 56.100 0.234 0.000 1.105 273 R CB 0.263 30.648 30.300 0.143 0.000 1.169 273 R HN 0.594 nan 8.270 nan 0.000 0.599 274 W N 0.000 121.375 121.300 0.124 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.419 57.345 0.123 0.000 1.226 274 W CB 0.000 29.562 29.460 0.170 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535