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 2fwr_1_D DATA FIRST_RESID 23 DATA SEQUENCE MIAEIYYERG TIVVKGDAHV PHAKFDSRSG TYRALAFRYR DIIEYFESNG DATA SEQUENCE IEFVDNAADP IPTPYFDAEI SLRDYQEKAL ERWLVDKRGC IVLPTGSGKT DATA SEQUENCE HVAMAAINEL STPTLIVVPT LALAEQWKER LGIFGEEYVG EFSGRIKELK DATA SEQUENCE PLTVSTYDSA YVNAEKLGNR FMLLIFDEVH HLPAESYVQI AQMSIAPFRL DATA SEQUENCE GLTATFERED GRHEILKEVV GGKVFELFPD SLAGKHLAKY TIKRIFVPLA DATA SEQUENCE EDERVEYEKR EKVYKQFLRA RGITXXXXXX XXKIVMASGY XXXAYEALRA DATA SEQUENCE WEEARRIAFN SKNKIRKLRE ILERHRKDKI IIFTRHNELV YRISKVFLIP DATA SEQUENCE AITHRTSREE REEILEGFRT GRFRAIVSSQ VLDEGIDVPD ANVGVIMSGS DATA SEQUENCE GSAREYIQRL GRILRPSKGK KEAVLYELIS RGTGEVNTA 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.254 176.300 -0.076 0.000 1.140 23 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 23 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 24 I N 2.678 123.215 120.570 -0.056 0.000 2.966 24 I HA 0.584 4.757 4.170 0.005 0.000 0.323 24 I C 0.807 176.909 176.117 -0.024 0.000 1.253 24 I CA -0.450 60.824 61.300 -0.044 0.000 1.089 24 I CB 0.614 38.594 38.000 -0.032 0.000 1.812 24 I HN 0.607 nan 8.210 nan 0.000 0.534 25 A N 3.433 126.228 122.820 -0.041 0.000 2.655 25 A HA 0.109 4.432 4.320 0.005 0.000 0.297 25 A C 0.644 178.274 177.584 0.076 0.000 1.461 25 A CA -0.032 51.997 52.037 -0.012 0.000 1.146 25 A CB -0.267 18.670 19.000 -0.106 0.000 1.108 25 A HN 0.670 nan 8.150 nan 0.000 0.550 26 E N 1.525 121.782 120.200 0.095 0.000 2.409 26 E HA 0.401 4.754 4.350 0.005 0.000 0.257 26 E C -0.488 176.258 176.600 0.243 0.000 1.150 26 E CA -0.282 56.207 56.400 0.147 0.000 0.942 26 E CB 0.467 30.217 29.700 0.084 0.000 0.979 26 E HN 0.807 nan 8.360 nan 0.000 0.447 27 I N 0.897 121.647 120.570 0.300 0.000 2.710 27 I HA 0.411 4.584 4.170 0.005 0.000 0.290 27 I C -1.955 174.417 176.117 0.425 0.000 1.318 27 I CA -0.677 60.821 61.300 0.331 0.000 1.045 27 I CB 1.473 39.612 38.000 0.231 0.000 1.307 27 I HN 0.493 nan 8.210 nan 0.000 0.424 28 Y N 4.428 124.801 120.300 0.121 0.000 2.571 28 Y HA 0.671 5.224 4.550 0.005 0.000 0.341 28 Y C -1.940 174.053 175.900 0.154 0.000 1.076 28 Y CA -2.120 56.064 58.100 0.140 0.000 1.029 28 Y CB 0.463 38.984 38.460 0.103 0.000 1.308 28 Y HN 0.768 nan 8.280 nan 0.000 0.461 29 Y N 2.286 122.619 120.300 0.054 0.000 2.304 29 Y HA 0.562 5.115 4.550 0.005 0.000 0.328 29 Y C -0.432 175.442 175.900 -0.044 0.000 1.123 29 Y CA -0.377 57.695 58.100 -0.047 0.000 1.218 29 Y CB 1.155 39.606 38.460 -0.015 0.000 1.207 29 Y HN 0.867 nan 8.280 nan 0.000 0.495 30 E N 6.230 126.035 120.200 -0.659 0.000 2.317 30 E HA 0.313 4.666 4.350 0.005 0.000 0.270 30 E C -1.045 175.205 176.600 -0.583 0.000 0.899 30 E CA -0.808 55.339 56.400 -0.421 0.000 0.814 30 E CB 0.656 30.208 29.700 -0.247 0.000 1.296 30 E HN 0.847 nan 8.360 nan 0.000 0.404 31 R N 2.832 123.093 120.500 -0.398 0.000 3.022 31 R HA -0.237 4.106 4.340 0.005 0.000 0.248 31 R C 0.692 176.795 176.300 -0.328 0.000 0.874 31 R CA 0.843 56.802 56.100 -0.236 0.000 0.626 31 R CB -1.790 28.438 30.300 -0.120 0.000 1.255 31 R HN 1.004 nan 8.270 nan 0.000 0.496 32 G N -0.254 108.281 108.800 -0.442 0.000 2.203 32 G HA2 -0.358 3.605 3.960 0.005 0.000 0.263 32 G HA3 -0.358 3.605 3.960 0.005 0.000 0.263 32 G C 0.067 174.807 174.900 -0.266 0.000 1.012 32 G CA 0.793 45.798 45.100 -0.159 0.000 0.749 32 G HN 0.532 nan 8.290 nan 0.000 0.512 33 T N 0.199 114.390 114.554 -0.605 0.000 2.909 33 T HA 0.615 4.968 4.350 0.005 0.000 0.299 33 T C -0.475 174.001 174.700 -0.373 0.000 1.073 33 T CA -0.643 61.242 62.100 -0.359 0.000 0.999 33 T CB 1.896 70.595 68.868 -0.282 0.000 1.098 33 T HN 0.101 nan 8.240 nan 0.000 0.477 34 I N 3.458 123.917 120.570 -0.185 0.000 2.328 34 I HA 0.374 4.547 4.170 0.005 0.000 0.287 34 I C -0.287 175.713 176.117 -0.195 0.000 1.012 34 I CA -0.697 60.529 61.300 -0.123 0.000 1.195 34 I CB 1.141 39.134 38.000 -0.012 0.000 1.350 34 I HN 0.342 nan 8.210 nan 0.000 0.464 35 V N 7.452 127.159 119.914 -0.346 0.000 2.394 35 V HA 0.353 4.476 4.120 0.005 0.000 0.282 35 V C 0.267 176.293 176.094 -0.114 0.000 1.031 35 V CA -0.735 61.364 62.300 -0.335 0.000 0.881 35 V CB 1.995 33.381 31.823 -0.729 0.000 0.982 35 V HN 0.369 nan 8.190 nan 0.000 0.451 36 V N 5.063 124.993 119.914 0.027 0.000 2.240 36 V HA 0.274 4.397 4.120 0.005 0.000 0.265 36 V C 0.365 176.556 176.094 0.161 0.000 1.073 36 V CA -0.581 61.776 62.300 0.094 0.000 0.857 36 V CB 0.547 32.353 31.823 -0.029 0.000 1.114 36 V HN 0.852 nan 8.190 nan 0.000 0.469 37 K N 3.011 123.565 120.400 0.257 0.000 2.297 37 K HA 0.509 4.832 4.320 0.005 0.000 0.286 37 K C 0.957 177.633 176.600 0.127 0.000 1.053 37 K CA 0.724 57.139 56.287 0.214 0.000 0.940 37 K CB 0.714 33.367 32.500 0.254 0.000 1.019 37 K HN 0.886 nan 8.250 nan 0.000 0.475 38 G N 4.239 113.091 108.800 0.086 0.000 2.248 38 G HA2 -0.226 3.737 3.960 0.005 0.000 0.252 38 G HA3 -0.226 3.737 3.960 0.005 0.000 0.252 38 G C -0.043 174.867 174.900 0.016 0.000 1.085 38 G CA 0.128 45.253 45.100 0.042 0.000 0.845 38 G HN 0.979 nan 8.290 nan 0.000 0.494 39 D N -0.706 119.694 120.400 0.001 0.000 2.253 39 D HA 0.329 4.972 4.640 0.005 0.000 0.232 39 D C 0.625 176.851 176.300 -0.124 0.000 1.354 39 D CA 0.776 54.699 54.000 -0.130 0.000 0.884 39 D CB 0.515 41.166 40.800 -0.247 0.000 1.247 39 D HN 1.518 nan 8.370 nan 0.000 0.512 40 A N -0.418 122.292 122.820 -0.184 0.000 3.306 40 A HA 0.188 4.511 4.320 0.005 0.000 0.236 40 A C -0.493 177.100 177.584 0.016 0.000 1.182 40 A CA -0.526 51.474 52.037 -0.062 0.000 1.024 40 A CB -0.718 18.289 19.000 0.011 0.000 1.384 40 A HN 0.640 nan 8.150 nan 0.000 0.751 41 H N -0.674 118.351 119.070 -0.076 0.000 2.581 41 H HA -0.150 4.409 4.556 0.005 0.000 0.308 41 H C -0.182 175.088 175.328 -0.097 0.000 0.924 41 H CA 1.235 57.299 56.048 0.026 0.000 1.005 41 H CB -1.033 28.809 29.762 0.133 0.000 1.612 41 H HN 0.429 nan 8.280 nan 0.000 0.332 42 V N 5.622 125.303 119.914 -0.388 0.000 2.439 42 V HA 0.283 4.406 4.120 0.005 0.000 0.282 42 V C -1.378 174.603 176.094 -0.189 0.000 1.039 42 V CA -1.128 60.929 62.300 -0.406 0.000 0.913 42 V CB 1.914 33.366 31.823 -0.618 0.000 0.983 42 V HN 0.396 nan 8.190 nan 0.000 0.460 43 P HA 0.351 nan 4.420 nan 0.000 0.288 43 P C -0.031 177.056 177.300 -0.356 0.000 1.267 43 P CA 0.013 62.785 63.100 -0.547 0.000 0.815 43 P CB 0.684 31.723 31.700 -1.101 0.000 0.989 44 H N -1.379 117.588 119.070 -0.171 0.000 3.863 44 H HA -0.150 4.409 4.556 0.005 0.000 0.160 44 H C 0.248 175.509 175.328 -0.112 0.000 0.870 44 H CA 0.358 56.315 56.048 -0.152 0.000 1.247 44 H CB -1.583 28.044 29.762 -0.226 0.000 0.921 44 H HN 0.689 nan 8.280 nan 0.000 0.421 45 A N 1.866 124.729 122.820 0.071 0.000 2.312 45 A HA 0.516 4.839 4.320 0.005 0.000 0.328 45 A C 0.833 178.404 177.584 -0.021 0.000 1.158 45 A CA -0.231 51.851 52.037 0.075 0.000 0.821 45 A CB 1.173 20.314 19.000 0.236 0.000 1.170 45 A HN 0.368 nan 8.150 nan 0.000 0.490 46 K N -0.034 120.317 120.400 -0.081 0.000 2.916 46 K HA 0.735 5.058 4.320 0.005 0.000 0.320 46 K C 0.203 176.611 176.600 -0.321 0.000 1.032 46 K CA 0.269 56.465 56.287 -0.152 0.000 1.074 46 K CB -0.024 32.417 32.500 -0.098 0.000 1.192 46 K HN 1.011 nan 8.250 nan 0.000 0.468 47 F N -0.681 119.120 119.950 -0.249 0.000 2.726 47 F HA 0.280 4.810 4.527 0.005 0.000 0.324 47 F C -0.621 175.094 175.800 -0.143 0.000 1.140 47 F CA -0.946 56.880 58.000 -0.290 0.000 0.964 47 F CB 0.284 39.116 39.000 -0.280 0.000 1.399 47 F HN 0.814 nan 8.300 nan 0.000 0.491 48 D N 0.815 121.150 120.400 -0.108 0.000 3.360 48 D HA 0.158 4.801 4.640 0.005 0.000 0.192 48 D C 0.935 177.212 176.300 -0.037 0.000 1.037 48 D CA 1.892 55.864 54.000 -0.046 0.000 0.720 48 D CB 0.909 41.689 40.800 -0.033 0.000 1.140 48 D HN 1.446 nan 8.370 nan 0.000 0.529 49 S N 3.771 119.460 115.700 -0.018 0.000 5.768 49 S HA 0.051 4.524 4.470 0.005 0.000 0.129 49 S C 1.382 175.981 174.600 -0.002 0.000 1.124 49 S CA -0.670 57.521 58.200 -0.015 0.000 1.411 49 S CB 0.280 63.466 63.200 -0.024 0.000 1.995 49 S HN 0.397 nan 8.310 nan 0.000 0.565 50 R N 2.683 123.187 120.500 0.006 0.000 2.161 50 R HA 0.383 4.726 4.340 0.005 0.000 0.213 50 R C 0.551 176.868 176.300 0.027 0.000 1.055 50 R CA 1.294 57.404 56.100 0.018 0.000 0.996 50 R CB -0.145 30.171 30.300 0.027 0.000 0.901 50 R HN 0.850 nan 8.270 nan 0.000 0.456 51 S N -3.070 112.648 115.700 0.031 0.000 2.683 51 S HA 0.221 4.694 4.470 0.005 0.000 0.278 51 S C -0.250 174.375 174.600 0.043 0.000 1.059 51 S CA -0.492 57.730 58.200 0.037 0.000 0.847 51 S CB 0.559 63.788 63.200 0.048 0.000 1.078 51 S HN 0.161 nan 8.310 nan 0.000 0.456 52 G N 1.855 110.679 108.800 0.040 0.000 2.401 52 G HA2 0.433 4.396 3.960 0.005 0.000 0.288 52 G HA3 0.433 4.396 3.960 0.005 0.000 0.288 52 G C 0.377 175.332 174.900 0.091 0.000 0.917 52 G CA 0.783 45.912 45.100 0.049 0.000 1.610 52 G HN 1.626 nan 8.290 nan 0.000 0.439 53 T N -1.023 113.596 114.554 0.108 0.000 2.693 53 T HA 0.497 4.850 4.350 0.005 0.000 0.304 53 T C -1.192 173.645 174.700 0.228 0.000 1.471 53 T CA -1.017 61.208 62.100 0.208 0.000 0.993 53 T CB 1.150 70.125 68.868 0.178 0.000 1.554 53 T HN 0.130 nan 8.240 nan 0.000 0.496 54 Y N 0.251 120.548 120.300 -0.004 0.000 2.387 54 Y HA 0.789 5.342 4.550 0.005 0.000 0.330 54 Y C 0.845 176.706 175.900 -0.066 0.000 1.133 54 Y CA -1.354 56.725 58.100 -0.035 0.000 1.152 54 Y CB 1.575 40.008 38.460 -0.046 0.000 1.215 54 Y HN 0.732 nan 8.280 nan 0.000 0.466 55 R N 1.896 122.421 120.500 0.042 0.000 2.680 55 R HA 0.729 5.072 4.340 0.005 0.000 0.278 55 R C -1.411 174.853 176.300 -0.060 0.000 1.582 55 R CA -0.222 55.852 56.100 -0.044 0.000 1.177 55 R CB 0.301 30.563 30.300 -0.064 0.000 1.232 55 R HN 0.822 nan 8.270 nan 0.000 0.528 56 A N 3.323 126.100 122.820 -0.072 0.000 2.269 56 A HA 0.523 4.846 4.320 0.005 0.000 0.327 56 A C -0.656 176.868 177.584 -0.099 0.000 1.112 56 A CA -0.726 51.260 52.037 -0.086 0.000 0.865 56 A CB 0.808 19.747 19.000 -0.101 0.000 1.227 56 A HN 0.498 nan 8.150 nan 0.000 0.498 57 L N 1.008 122.177 121.223 -0.090 0.000 2.456 57 L HA 0.163 4.506 4.340 0.005 0.000 0.272 57 L C 1.873 178.722 176.870 -0.034 0.000 1.189 57 L CA 0.951 55.780 54.840 -0.019 0.000 0.846 57 L CB 0.694 42.826 42.059 0.123 0.000 1.111 57 L HN 0.978 nan 8.230 nan 0.000 0.475 58 A N 5.129 127.991 122.820 0.071 0.000 1.927 58 A HA -0.280 4.043 4.320 0.005 0.000 0.220 58 A C 1.819 179.506 177.584 0.171 0.000 1.185 58 A CA 2.270 54.408 52.037 0.168 0.000 0.639 58 A CB -0.933 18.274 19.000 0.346 0.000 0.820 58 A HN 0.825 nan 8.150 nan 0.000 0.451 59 F N -0.789 119.222 119.950 0.102 0.000 2.494 59 F HA 0.001 4.531 4.527 0.006 0.000 0.298 59 F C 1.797 177.658 175.800 0.102 0.000 1.106 59 F CA 0.971 59.029 58.000 0.098 0.000 1.452 59 F CB -0.161 38.888 39.000 0.081 0.000 1.085 59 F HN -0.026 nan 8.300 nan 0.000 0.569 60 R N 0.020 120.103 120.500 -0.696 0.000 2.280 60 R HA -0.136 4.207 4.340 0.005 0.000 0.207 60 R C 1.699 177.885 176.300 -0.190 0.000 1.043 60 R CA 0.809 56.584 56.100 -0.542 0.000 1.006 60 R CB -1.419 28.603 30.300 -0.463 0.000 0.885 60 R HN 0.544 nan 8.270 nan 0.000 0.467 61 Y N 2.129 122.309 120.300 -0.200 0.000 2.030 61 Y HA -0.411 4.142 4.550 0.005 0.000 0.272 61 Y C 2.652 178.452 175.900 -0.167 0.000 1.185 61 Y CA 2.501 60.509 58.100 -0.153 0.000 1.120 61 Y CB -0.223 38.193 38.460 -0.074 0.000 0.955 61 Y HN -0.009 nan 8.280 nan 0.000 0.495 62 R N 0.245 120.779 120.500 0.057 0.000 2.113 62 R HA -0.225 4.119 4.340 0.005 0.000 0.231 62 R C 1.950 178.154 176.300 -0.161 0.000 1.129 62 R CA 2.368 58.438 56.100 -0.049 0.000 0.915 62 R CB -0.744 29.590 30.300 0.057 0.000 0.837 62 R HN 0.367 nan 8.270 nan 0.000 0.430 63 D N 0.194 120.539 120.400 -0.091 0.000 2.220 63 D HA -0.214 4.429 4.640 0.005 0.000 0.198 63 D C 1.803 177.950 176.300 -0.255 0.000 1.001 63 D CA 1.449 55.385 54.000 -0.106 0.000 0.875 63 D CB -0.136 40.657 40.800 -0.012 0.000 0.921 63 D HN 0.395 nan 8.370 nan 0.000 0.454 64 I N 0.208 120.543 120.570 -0.391 0.000 2.193 64 I HA -0.216 3.957 4.170 0.005 0.000 0.240 64 I C 2.168 177.845 176.117 -0.733 0.000 1.084 64 I CA 0.381 61.300 61.300 -0.634 0.000 1.365 64 I CB -0.051 37.520 38.000 -0.714 0.000 1.064 64 I HN -0.021 nan 8.210 nan 0.000 0.410 65 I N 1.141 121.305 120.570 -0.676 0.000 2.113 65 I HA -0.327 3.846 4.170 0.005 0.000 0.242 65 I C 2.448 178.425 176.117 -0.234 0.000 1.064 65 I CA 1.844 62.804 61.300 -0.567 0.000 1.320 65 I CB -1.416 36.333 38.000 -0.419 0.000 1.028 65 I HN 0.344 nan 8.210 nan 0.000 0.406 66 E N 0.000 120.121 120.200 -0.133 0.000 2.013 66 E HA -0.308 4.046 4.350 0.005 0.000 0.202 66 E C 2.221 178.841 176.600 0.034 0.000 1.018 66 E CA 1.806 58.198 56.400 -0.013 0.000 0.834 66 E CB -0.577 29.119 29.700 -0.006 0.000 0.770 66 E HN 0.436 nan 8.360 nan 0.000 0.459 67 Y N 0.383 120.596 120.300 -0.145 0.000 2.405 67 Y HA -0.269 4.284 4.550 0.005 0.000 0.282 67 Y C 1.521 177.428 175.900 0.013 0.000 1.182 67 Y CA 1.278 59.308 58.100 -0.116 0.000 1.312 67 Y CB -0.215 38.108 38.460 -0.228 0.000 0.971 67 Y HN 0.100 nan 8.280 nan 0.000 0.560 68 F N 0.025 119.974 119.950 -0.001 0.000 2.085 68 F HA -0.132 4.398 4.527 0.005 0.000 0.284 68 F C 2.029 177.874 175.800 0.075 0.000 1.127 68 F CA 0.763 58.751 58.000 -0.021 0.000 1.164 68 F CB -0.218 38.568 39.000 -0.356 0.000 1.035 68 F HN -0.090 nan 8.300 nan 0.000 0.481 69 E N 0.270 120.693 120.200 0.372 0.000 2.510 69 E HA -0.131 4.222 4.350 0.005 0.000 0.202 69 E C 1.657 178.315 176.600 0.097 0.000 1.072 69 E CA 0.825 57.368 56.400 0.238 0.000 0.883 69 E CB -0.212 29.636 29.700 0.248 0.000 0.818 69 E HN 0.310 nan 8.360 nan 0.000 0.548 70 S N 0.166 115.897 115.700 0.051 0.000 2.478 70 S HA -0.001 4.472 4.470 0.005 0.000 0.222 70 S C 1.116 175.664 174.600 -0.087 0.000 1.008 70 S CA 0.216 58.390 58.200 -0.043 0.000 0.928 70 S CB 0.115 63.245 63.200 -0.116 0.000 0.781 70 S HN 0.117 nan 8.310 nan 0.000 0.518 71 N N 1.331 119.985 118.700 -0.077 0.000 2.351 71 N HA 0.444 5.187 4.740 0.005 0.000 0.254 71 N C 0.031 175.525 175.510 -0.028 0.000 1.241 71 N CA 0.324 53.325 53.050 -0.081 0.000 0.883 71 N CB 1.060 39.468 38.487 -0.132 0.000 1.202 71 N HN 0.491 nan 8.380 nan 0.000 0.512 72 G N 1.335 110.131 108.800 -0.007 0.000 2.434 72 G HA2 -0.223 3.740 3.960 0.005 0.000 0.224 72 G HA3 -0.223 3.740 3.960 0.005 0.000 0.224 72 G C -0.511 174.382 174.900 -0.011 0.000 0.807 72 G CA -0.028 45.068 45.100 -0.007 0.000 1.113 72 G HN 0.305 nan 8.290 nan 0.000 0.327 73 I N 0.861 121.430 120.570 -0.000 0.000 2.913 73 I HA 0.406 4.579 4.170 0.005 0.000 0.302 73 I C -0.565 175.493 176.117 -0.099 0.000 1.246 73 I CA -1.122 60.141 61.300 -0.061 0.000 1.010 73 I CB 2.230 40.168 38.000 -0.103 0.000 1.259 73 I HN 0.190 nan 8.210 nan 0.000 0.434 74 E N 4.359 124.449 120.200 -0.182 0.000 2.166 74 E HA 0.619 4.972 4.350 0.005 0.000 0.275 74 E C -1.285 175.171 176.600 -0.241 0.000 0.941 74 E CA -0.240 56.009 56.400 -0.253 0.000 0.784 74 E CB 2.279 31.862 29.700 -0.195 0.000 1.115 74 E HN 0.434 nan 8.360 nan 0.000 0.399 75 F N -1.141 118.641 119.950 -0.280 0.000 2.715 75 F HA 0.708 5.238 4.527 0.005 0.000 0.318 75 F C -1.114 174.648 175.800 -0.063 0.000 1.141 75 F CA -1.223 56.639 58.000 -0.230 0.000 0.950 75 F CB 1.012 39.821 39.000 -0.318 0.000 1.374 75 F HN -0.002 nan 8.300 nan 0.000 0.477 76 V N 1.079 121.167 119.914 0.289 0.000 2.462 76 V HA 0.219 4.342 4.120 0.005 0.000 0.288 76 V C -1.281 174.994 176.094 0.301 0.000 1.020 76 V CA -0.521 61.895 62.300 0.193 0.000 0.857 76 V CB 1.245 33.121 31.823 0.089 0.000 1.013 76 V HN 0.814 nan 8.190 nan 0.000 0.431 77 D N 3.957 124.551 120.400 0.325 0.000 2.441 77 D HA 0.004 4.647 4.640 0.005 0.000 0.243 77 D C 0.843 177.278 176.300 0.224 0.000 1.257 77 D CA 0.671 54.858 54.000 0.311 0.000 1.027 77 D CB 0.005 41.002 40.800 0.328 0.000 1.084 77 D HN 0.598 nan 8.370 nan 0.000 0.514 78 N N 2.308 121.146 118.700 0.230 0.000 2.273 78 N HA 0.168 4.911 4.740 0.005 0.000 0.231 78 N C 0.524 176.178 175.510 0.239 0.000 1.134 78 N CA -0.126 53.038 53.050 0.188 0.000 0.856 78 N CB 0.356 38.936 38.487 0.155 0.000 1.068 78 N HN 0.396 nan 8.380 nan 0.000 0.510 79 A N 0.347 123.320 122.820 0.256 0.000 2.011 79 A HA 0.467 4.790 4.320 0.005 0.000 0.204 79 A C 0.891 178.513 177.584 0.063 0.000 1.520 79 A CA 0.135 52.323 52.037 0.251 0.000 0.819 79 A CB -0.487 18.722 19.000 0.348 0.000 1.087 79 A HN 0.261 nan 8.150 nan 0.000 0.526 80 A N 1.146 123.988 122.820 0.037 0.000 2.537 80 A HA 0.357 4.680 4.320 0.005 0.000 0.260 80 A C -0.266 177.250 177.584 -0.112 0.000 1.082 80 A CA 0.817 52.760 52.037 -0.156 0.000 0.765 80 A CB -0.409 18.542 19.000 -0.081 0.000 1.019 80 A HN 0.350 nan 8.150 nan 0.000 0.507 81 D N 3.699 123.979 120.400 -0.201 0.000 2.795 81 D HA 0.372 5.015 4.640 0.005 0.000 0.335 81 D C -2.685 173.478 176.300 -0.228 0.000 1.262 81 D CA -1.887 52.013 54.000 -0.167 0.000 0.885 81 D CB 0.371 41.080 40.800 -0.151 0.000 1.047 81 D HN 0.220 nan 8.370 nan 0.000 0.500 82 P HA 0.047 nan 4.420 nan 0.000 0.267 82 P C 0.003 177.160 177.300 -0.239 0.000 1.201 82 P CA 0.116 63.071 63.100 -0.242 0.000 0.775 82 P CB 0.700 32.300 31.700 -0.166 0.000 0.854 83 I N 4.659 125.051 120.570 -0.297 0.000 2.301 83 I HA 0.149 4.322 4.170 0.005 0.000 0.292 83 I C -1.693 174.321 176.117 -0.172 0.000 1.046 83 I CA -2.388 58.766 61.300 -0.243 0.000 1.282 83 I CB 0.830 38.648 38.000 -0.303 0.000 1.409 83 I HN 0.189 nan 8.210 nan 0.000 0.484 84 P HA -0.067 nan 4.420 nan 0.000 0.255 84 P C -0.586 176.614 177.300 -0.168 0.000 1.161 84 P CA 0.503 63.528 63.100 -0.125 0.000 0.768 84 P CB 0.119 31.773 31.700 -0.078 0.000 0.746 85 T N 5.584 119.991 114.554 -0.245 0.000 2.876 85 T HA 0.466 4.819 4.350 0.005 0.000 0.289 85 T C -1.764 172.625 174.700 -0.519 0.000 1.014 85 T CA -1.336 60.529 62.100 -0.392 0.000 0.986 85 T CB 1.802 70.440 68.868 -0.383 0.000 1.021 85 T HN 0.300 nan 8.240 nan 0.000 0.458 86 P HA 0.209 nan 4.420 nan 0.000 0.341 86 P C -1.043 175.829 177.300 -0.714 0.000 1.407 86 P CA -0.168 62.615 63.100 -0.528 0.000 0.837 86 P CB 0.563 31.968 31.700 -0.492 0.000 2.024 87 Y N -1.801 118.223 120.300 -0.459 0.000 2.402 87 Y HA 0.328 4.881 4.550 0.005 0.000 0.325 87 Y C -0.100 175.669 175.900 -0.219 0.000 1.009 87 Y CA -0.700 57.172 58.100 -0.380 0.000 1.278 87 Y CB 0.364 38.727 38.460 -0.162 0.000 1.105 87 Y HN -0.028 nan 8.280 nan 0.000 0.476 88 F N 1.907 121.879 119.950 0.036 0.000 2.572 88 F HA 0.152 4.682 4.527 0.006 0.000 0.370 88 F C 0.852 176.782 175.800 0.217 0.000 1.103 88 F CA -0.403 57.690 58.000 0.154 0.000 1.286 88 F CB 0.504 39.578 39.000 0.124 0.000 1.105 88 F HN 0.429 nan 8.300 nan 0.000 0.583 89 D N 1.288 121.968 120.400 0.467 0.000 2.992 89 D HA 0.409 5.052 4.640 0.005 0.000 0.372 89 D C -0.616 175.878 176.300 0.323 0.000 1.374 89 D CA -0.084 54.149 54.000 0.389 0.000 0.769 89 D CB 0.117 41.096 40.800 0.299 0.000 1.215 89 D HN 0.578 nan 8.370 nan 0.000 0.473 90 A N 0.530 123.542 122.820 0.321 0.000 2.304 90 A HA 0.524 4.847 4.320 0.005 0.000 0.301 90 A C 0.143 177.819 177.584 0.154 0.000 1.132 90 A CA -0.535 51.595 52.037 0.155 0.000 0.819 90 A CB 0.608 19.578 19.000 -0.051 0.000 1.094 90 A HN 0.311 nan 8.150 nan 0.000 0.492 91 E N 1.525 121.782 120.200 0.095 0.000 1.941 91 E HA 0.277 4.630 4.350 0.005 0.000 0.275 91 E C -1.165 175.443 176.600 0.014 0.000 1.113 91 E CA -0.171 56.283 56.400 0.090 0.000 0.878 91 E CB 0.365 30.135 29.700 0.117 0.000 1.070 91 E HN 0.433 nan 8.360 nan 0.000 0.399 92 I N 2.660 123.243 120.570 0.022 0.000 2.342 92 I HA -0.009 4.164 4.170 0.005 0.000 0.291 92 I C 0.535 176.609 176.117 -0.072 0.000 1.010 92 I CA -0.132 61.150 61.300 -0.030 0.000 1.308 92 I CB 1.366 39.375 38.000 0.015 0.000 1.400 92 I HN 0.284 nan 8.210 nan 0.000 0.488 93 S N 7.380 122.997 115.700 -0.138 0.000 2.475 93 S HA 0.764 5.237 4.470 0.005 0.000 0.281 93 S C -0.588 173.854 174.600 -0.263 0.000 1.198 93 S CA -0.728 57.352 58.200 -0.200 0.000 1.063 93 S CB 0.431 63.501 63.200 -0.217 0.000 0.972 93 S HN 0.459 nan 8.310 nan 0.000 0.486 94 L N 3.027 124.109 121.223 -0.235 0.000 2.354 94 L HA 0.606 4.949 4.340 0.005 0.000 0.269 94 L C 0.480 177.153 176.870 -0.327 0.000 1.005 94 L CA -1.026 53.651 54.840 -0.272 0.000 0.819 94 L CB 1.954 43.896 42.059 -0.195 0.000 1.311 94 L HN 0.628 nan 8.230 nan 0.000 0.423 95 R N 0.343 120.584 120.500 -0.431 0.000 2.500 95 R HA 0.109 4.452 4.340 0.005 0.000 0.277 95 R C 0.623 176.647 176.300 -0.460 0.000 1.026 95 R CA -0.420 55.384 56.100 -0.493 0.000 1.058 95 R CB 1.141 31.121 30.300 -0.532 0.000 1.078 95 R HN 0.797 nan 8.270 nan 0.000 0.509 96 D N 1.411 121.589 120.400 -0.370 0.000 2.242 96 D HA -0.338 4.305 4.640 0.005 0.000 0.190 96 D C 1.422 177.690 176.300 -0.053 0.000 1.012 96 D CA 2.218 56.133 54.000 -0.142 0.000 0.875 96 D CB -0.444 40.333 40.800 -0.038 0.000 0.922 96 D HN 0.762 nan 8.370 nan 0.000 0.448 97 Y N -0.820 119.451 120.300 -0.048 0.000 2.544 97 Y HA 0.240 4.793 4.550 0.004 0.000 0.286 97 Y C 2.049 177.871 175.900 -0.129 0.000 1.141 97 Y CA 0.270 58.376 58.100 0.011 0.000 1.299 97 Y CB -0.635 37.916 38.460 0.153 0.000 1.030 97 Y HN 0.046 nan 8.280 nan 0.000 0.543 98 Q N 0.776 120.179 119.800 -0.661 0.000 2.096 98 Q HA -0.156 4.187 4.340 0.005 0.000 0.197 98 Q C 1.900 177.714 176.000 -0.311 0.000 0.964 98 Q CA 1.546 57.054 55.803 -0.493 0.000 0.838 98 Q CB -0.117 28.334 28.738 -0.480 0.000 0.906 98 Q HN 0.547 nan 8.270 nan 0.000 0.444 99 E N 1.810 121.867 120.200 -0.238 0.000 2.031 99 E HA -0.199 4.154 4.350 0.005 0.000 0.193 99 E C 1.978 178.501 176.600 -0.129 0.000 0.994 99 E CA 1.261 57.582 56.400 -0.132 0.000 0.800 99 E CB -0.066 29.585 29.700 -0.081 0.000 0.752 99 E HN -0.059 nan 8.360 nan 0.000 0.447 100 K N 0.344 120.664 120.400 -0.133 0.000 2.059 100 K HA -0.154 4.169 4.320 0.005 0.000 0.212 100 K C 1.994 178.413 176.600 -0.302 0.000 1.050 100 K CA 1.573 57.800 56.287 -0.100 0.000 0.927 100 K CB -0.784 31.737 32.500 0.035 0.000 0.714 100 K HN 0.252 nan 8.250 nan 0.000 0.447 101 A N 0.921 123.311 122.820 -0.717 0.000 1.902 101 A HA -0.164 4.159 4.320 0.005 0.000 0.217 101 A C 2.212 179.620 177.584 -0.295 0.000 1.181 101 A CA 1.432 52.863 52.037 -1.010 0.000 0.623 101 A CB -0.556 17.828 19.000 -1.026 0.000 0.818 101 A HN 0.315 nan 8.150 nan 0.000 0.443 102 L N -0.204 120.916 121.223 -0.171 0.000 2.056 102 L HA -0.119 4.224 4.340 0.005 0.000 0.207 102 L C 2.200 179.134 176.870 0.107 0.000 1.078 102 L CA 2.083 56.928 54.840 0.009 0.000 0.749 102 L CB -0.551 41.510 42.059 0.005 0.000 0.901 102 L HN 0.346 nan 8.230 nan 0.000 0.433 103 E N -0.261 119.967 120.200 0.047 0.000 2.110 103 E HA -0.191 4.162 4.350 0.005 0.000 0.193 103 E C 2.300 178.964 176.600 0.106 0.000 0.988 103 E CA 0.788 57.236 56.400 0.080 0.000 0.804 103 E CB -0.242 29.491 29.700 0.056 0.000 0.745 103 E HN 0.471 nan 8.360 nan 0.000 0.458 104 R N -0.450 120.119 120.500 0.115 0.000 2.092 104 R HA -0.140 4.203 4.340 0.005 0.000 0.231 104 R C 2.065 178.471 176.300 0.177 0.000 1.119 104 R CA 0.888 57.084 56.100 0.160 0.000 0.970 104 R CB -0.663 29.782 30.300 0.242 0.000 0.864 104 R HN 0.298 nan 8.270 nan 0.000 0.440 105 W N 1.069 122.395 121.300 0.044 0.000 2.418 105 W HA -0.099 4.564 4.660 0.006 0.000 0.292 105 W C 1.513 178.063 176.519 0.051 0.000 1.213 105 W CA 0.657 58.034 57.345 0.054 0.000 1.283 105 W CB -0.163 29.322 29.460 0.041 0.000 1.119 105 W HN -0.070 nan 8.180 nan 0.000 0.542 106 L N 0.297 121.601 121.223 0.135 0.000 2.353 106 L HA -0.179 4.164 4.340 0.005 0.000 0.220 106 L C 2.221 179.030 176.870 -0.102 0.000 1.133 106 L CA 1.073 55.905 54.840 -0.014 0.000 0.798 106 L CB -1.498 40.627 42.059 0.109 0.000 0.922 106 L HN -0.117 nan 8.230 nan 0.000 0.445 107 V N -0.628 119.247 119.914 -0.065 0.000 2.392 107 V HA -0.267 3.856 4.120 0.005 0.000 0.249 107 V C 1.600 177.634 176.094 -0.100 0.000 1.059 107 V CA 2.011 64.284 62.300 -0.045 0.000 1.051 107 V CB -0.325 31.495 31.823 -0.004 0.000 0.658 107 V HN 0.476 nan 8.190 nan 0.000 0.455 108 D N -2.145 118.122 120.400 -0.222 0.000 2.449 108 D HA 0.141 4.784 4.640 0.005 0.000 0.255 108 D C 0.621 176.690 176.300 -0.385 0.000 1.121 108 D CA -0.031 53.840 54.000 -0.215 0.000 0.830 108 D CB 0.404 41.121 40.800 -0.138 0.000 1.280 108 D HN 0.333 nan 8.370 nan 0.000 0.522 109 K N 0.523 120.376 120.400 -0.912 0.000 3.096 109 K HA -0.233 4.090 4.320 0.005 0.000 0.266 109 K C -0.133 175.993 176.600 -0.790 0.000 1.043 109 K CA 0.521 55.851 56.287 -1.595 0.000 0.758 109 K CB -0.780 31.310 32.500 -0.683 0.000 1.260 109 K HN -0.053 nan 8.250 nan 0.000 0.481 110 R N -0.204 119.891 120.500 -0.674 0.000 2.659 110 R HA 0.524 4.867 4.340 0.005 0.000 0.290 110 R C -0.517 175.796 176.300 0.023 0.000 1.253 110 R CA 0.459 56.522 56.100 -0.062 0.000 1.010 110 R CB 1.557 31.858 30.300 0.001 0.000 1.236 110 R HN 0.374 nan 8.270 nan 0.000 0.413 111 G N 0.944 109.958 108.800 0.356 0.000 2.359 111 G HA2 0.248 4.211 3.960 0.005 0.000 0.293 111 G HA3 0.248 4.211 3.960 0.005 0.000 0.293 111 G C -1.390 173.802 174.900 0.486 0.000 1.300 111 G CA -0.345 44.971 45.100 0.359 0.000 0.888 111 G HN 0.656 nan 8.290 nan 0.000 0.541 112 C N -0.624 118.862 119.300 0.310 0.000 2.719 112 C HA 0.906 5.369 4.460 0.005 0.000 0.327 112 C C 0.028 175.129 174.990 0.186 0.000 1.238 112 C CA -0.545 58.612 59.018 0.231 0.000 1.727 112 C CB 1.059 28.908 27.740 0.181 0.000 2.256 112 C HN 0.679 nan 8.230 nan 0.000 0.489 113 I N 1.431 122.093 120.570 0.153 0.000 2.534 113 I HA 0.437 4.610 4.170 0.005 0.000 0.288 113 I C -1.023 175.186 176.117 0.153 0.000 1.077 113 I CA -0.396 61.009 61.300 0.175 0.000 1.051 113 I CB 1.819 39.908 38.000 0.148 0.000 1.234 113 I HN 0.351 nan 8.210 nan 0.000 0.425 114 V N 7.174 127.176 119.914 0.147 0.000 2.384 114 V HA 0.609 4.732 4.120 0.005 0.000 0.287 114 V C -0.291 175.870 176.094 0.111 0.000 1.020 114 V CA -0.509 61.844 62.300 0.090 0.000 0.850 114 V CB 1.490 33.308 31.823 -0.009 0.000 0.987 114 V HN 0.472 nan 8.190 nan 0.000 0.436 115 L N 5.337 126.620 121.223 0.101 0.000 2.513 115 L HA 0.502 4.845 4.340 0.005 0.000 0.261 115 L C -2.793 174.117 176.870 0.066 0.000 0.945 115 L CA -1.811 53.098 54.840 0.116 0.000 0.848 115 L CB 3.072 45.252 42.059 0.202 0.000 1.334 115 L HN 0.382 nan 8.230 nan 0.000 0.407 116 P HA -0.029 nan 4.420 nan 0.000 0.267 116 P C -0.371 176.957 177.300 0.047 0.000 1.195 116 P CA 0.109 63.221 63.100 0.019 0.000 0.773 116 P CB 0.354 32.060 31.700 0.009 0.000 0.837 117 T N 2.602 117.178 114.554 0.037 0.000 2.793 117 T HA 0.333 4.686 4.350 0.005 0.000 0.289 117 T C 1.254 175.980 174.700 0.043 0.000 0.956 117 T CA 1.530 63.656 62.100 0.043 0.000 1.177 117 T CB -0.754 68.137 68.868 0.038 0.000 0.897 117 T HN 0.807 nan 8.240 nan 0.000 0.533 118 G N 2.686 111.514 108.800 0.046 0.000 2.138 118 G HA2 -0.241 3.722 3.960 0.005 0.000 0.193 118 G HA3 -0.241 3.722 3.960 0.005 0.000 0.193 118 G C 0.986 175.940 174.900 0.090 0.000 0.998 118 G CA 0.162 45.292 45.100 0.051 0.000 0.668 118 G HN 0.662 nan 8.290 nan 0.000 0.516 119 S N -0.661 115.106 115.700 0.112 0.000 2.486 119 S HA 0.431 4.904 4.470 0.005 0.000 0.220 119 S C 1.857 176.586 174.600 0.216 0.000 1.011 119 S CA 1.311 59.632 58.200 0.200 0.000 0.921 119 S CB 0.376 63.709 63.200 0.220 0.000 0.785 119 S HN 2.163 nan 8.310 nan 0.000 0.517 120 G N 1.588 110.457 108.800 0.114 0.000 2.155 120 G HA2 -0.154 3.809 3.960 0.005 0.000 0.135 120 G HA3 -0.154 3.809 3.960 0.005 0.000 0.135 120 G C 0.499 175.391 174.900 -0.014 0.000 1.023 120 G CA -0.032 45.121 45.100 0.089 0.000 0.688 120 G HN 0.340 nan 8.290 nan 0.000 0.499 121 K N -0.265 120.126 120.400 -0.016 0.000 2.209 121 K HA -0.064 4.259 4.320 0.005 0.000 0.204 121 K C 2.522 179.079 176.600 -0.073 0.000 1.048 121 K CA 1.644 57.928 56.287 -0.006 0.000 0.940 121 K CB -0.134 32.396 32.500 0.051 0.000 0.729 121 K HN 0.398 nan 8.250 nan 0.000 0.451 122 T N 0.494 114.906 114.554 -0.236 0.000 2.746 122 T HA -0.140 4.213 4.350 0.005 0.000 0.267 122 T C 1.517 176.017 174.700 -0.332 0.000 1.039 122 T CA 1.184 63.045 62.100 -0.398 0.000 1.142 122 T CB -0.287 68.169 68.868 -0.687 0.000 0.866 122 T HN 0.312 nan 8.240 nan 0.000 0.444 123 H N 0.458 119.452 119.070 -0.128 0.000 2.421 123 H HA 0.045 4.605 4.556 0.006 0.000 0.298 123 H C 2.465 177.742 175.328 -0.085 0.000 1.087 123 H CA 0.885 56.862 56.048 -0.118 0.000 1.330 123 H CB -0.739 28.940 29.762 -0.139 0.000 1.388 123 H HN 0.240 nan 8.280 nan 0.000 0.526 124 V N 1.139 121.058 119.914 0.008 0.000 2.515 124 V HA -0.172 3.951 4.120 0.005 0.000 0.250 124 V C 2.754 178.815 176.094 -0.055 0.000 1.058 124 V CA 1.237 63.513 62.300 -0.040 0.000 1.064 124 V CB -0.920 30.854 31.823 -0.083 0.000 0.675 124 V HN 0.442 nan 8.190 nan 0.000 0.461 125 A N -0.340 122.472 122.820 -0.013 0.000 1.832 125 A HA -0.229 4.094 4.320 0.005 0.000 0.214 125 A C 2.164 179.794 177.584 0.076 0.000 1.200 125 A CA 2.165 54.211 52.037 0.014 0.000 0.610 125 A CB -0.627 18.517 19.000 0.240 0.000 0.842 125 A HN 0.389 nan 8.150 nan 0.000 0.444 126 M N 0.176 119.865 119.600 0.148 0.000 2.116 126 M HA -0.251 4.232 4.480 0.005 0.000 0.255 126 M C 2.188 178.639 176.300 0.253 0.000 1.075 126 M CA 1.965 57.402 55.300 0.229 0.000 1.087 126 M CB -0.611 32.032 32.600 0.070 0.000 1.340 126 M HN 0.467 nan 8.290 nan 0.000 0.402 127 A N -1.192 121.710 122.820 0.137 0.000 1.930 127 A HA 0.109 4.432 4.320 0.005 0.000 0.217 127 A C 2.301 179.962 177.584 0.128 0.000 1.175 127 A CA 1.780 53.906 52.037 0.148 0.000 0.627 127 A CB -1.185 17.870 19.000 0.093 0.000 0.815 127 A HN 0.565 nan 8.150 nan 0.000 0.443 128 A N 0.330 123.172 122.820 0.036 0.000 1.877 128 A HA -0.081 4.242 4.320 0.005 0.000 0.216 128 A C 2.102 179.691 177.584 0.009 0.000 1.186 128 A CA 1.519 53.546 52.037 -0.016 0.000 0.620 128 A CB -0.675 18.157 19.000 -0.279 0.000 0.822 128 A HN 0.495 nan 8.150 nan 0.000 0.443 129 I N -0.052 120.519 120.570 0.003 0.000 2.099 129 I HA -0.319 3.854 4.170 0.005 0.000 0.239 129 I C 2.451 178.572 176.117 0.006 0.000 1.066 129 I CA 1.894 63.162 61.300 -0.053 0.000 1.324 129 I CB -0.686 37.193 38.000 -0.202 0.000 1.037 129 I HN 0.445 nan 8.210 nan 0.000 0.401 130 N N 0.797 119.590 118.700 0.155 0.000 2.132 130 N HA -0.287 4.456 4.740 0.005 0.000 0.191 130 N C 1.680 177.180 175.510 -0.017 0.000 1.015 130 N CA 2.050 55.288 53.050 0.314 0.000 0.864 130 N CB -0.084 38.701 38.487 0.496 0.000 1.006 130 N HN 0.479 nan 8.380 nan 0.000 0.430 131 E N -0.299 119.840 120.200 -0.103 0.000 2.011 131 E HA -0.039 4.314 4.350 0.005 0.000 0.191 131 E C 2.079 178.526 176.600 -0.254 0.000 0.980 131 E CA 0.841 57.032 56.400 -0.349 0.000 0.814 131 E CB -0.302 29.376 29.700 -0.037 0.000 0.775 131 E HN 0.348 nan 8.360 nan 0.000 0.454 132 L N 0.632 121.776 121.223 -0.132 0.000 2.081 132 L HA -0.161 4.182 4.340 0.005 0.000 0.212 132 L C 0.975 177.737 176.870 -0.180 0.000 1.080 132 L CA 1.024 55.763 54.840 -0.168 0.000 0.754 132 L CB -0.340 41.601 42.059 -0.197 0.000 0.893 132 L HN 0.143 nan 8.230 nan 0.000 0.433 133 S N -0.096 115.506 115.700 -0.165 0.000 3.550 133 S HA -0.156 4.317 4.470 0.005 0.000 0.372 133 S C 0.307 174.679 174.600 -0.380 0.000 0.966 133 S CA 0.748 58.720 58.200 -0.380 0.000 1.229 133 S CB -1.515 61.283 63.200 -0.670 0.000 0.917 133 S HN 0.733 nan 8.310 nan 0.000 0.496 134 T N -0.903 113.572 114.554 -0.131 0.000 2.930 134 T HA 0.708 5.061 4.350 0.005 0.000 0.290 134 T C -3.168 171.531 174.700 -0.003 0.000 1.052 134 T CA -2.374 59.694 62.100 -0.053 0.000 1.017 134 T CB 2.033 70.997 68.868 0.159 0.000 1.137 134 T HN -0.033 nan 8.240 nan 0.000 0.511 135 P HA 0.164 nan 4.420 nan 0.000 0.262 135 P C -0.583 176.865 177.300 0.247 0.000 1.199 135 P CA 0.105 63.244 63.100 0.065 0.000 0.763 135 P CB -0.027 31.622 31.700 -0.085 0.000 0.790 136 T N 4.611 119.291 114.554 0.210 0.000 2.823 136 T HA 0.441 4.794 4.350 0.005 0.000 0.279 136 T C -0.221 174.318 174.700 -0.269 0.000 0.998 136 T CA -0.493 61.624 62.100 0.029 0.000 0.994 136 T CB 1.089 69.913 68.868 -0.073 0.000 0.960 136 T HN 0.239 nan 8.240 nan 0.000 0.448 137 L N 4.115 124.940 121.223 -0.664 0.000 2.305 137 L HA 0.676 5.019 4.340 0.005 0.000 0.284 137 L C -1.472 174.927 176.870 -0.785 0.000 1.013 137 L CA -0.706 53.486 54.840 -1.080 0.000 0.819 137 L CB 0.691 41.745 42.059 -1.675 0.000 1.227 137 L HN 0.524 nan 8.230 nan 0.000 0.417 138 I N 6.182 126.327 120.570 -0.708 0.000 2.330 138 I HA 0.380 4.554 4.170 0.005 0.000 0.289 138 I C -0.409 175.251 176.117 -0.762 0.000 1.001 138 I CA -0.297 60.531 61.300 -0.786 0.000 1.193 138 I CB 1.619 39.083 38.000 -0.895 0.000 1.345 138 I HN 0.258 nan 8.210 nan 0.000 0.461 139 V N 7.253 126.667 119.914 -0.833 0.000 2.407 139 V HA 0.669 4.792 4.120 0.005 0.000 0.278 139 V C 0.072 175.753 176.094 -0.687 0.000 1.037 139 V CA -0.641 61.181 62.300 -0.797 0.000 0.900 139 V CB 1.488 32.730 31.823 -0.967 0.000 0.983 139 V HN 0.543 nan 8.190 nan 0.000 0.459 140 V N 2.788 122.397 119.914 -0.508 0.000 3.040 140 V HA 0.617 4.740 4.120 0.005 0.000 0.312 140 V C -2.513 173.578 176.094 -0.004 0.000 1.115 140 V CA -2.022 60.163 62.300 -0.193 0.000 0.998 140 V CB 2.023 33.763 31.823 -0.138 0.000 1.042 140 V HN 0.497 nan 8.190 nan 0.000 0.433 141 P HA 0.017 nan 4.420 nan 0.000 0.213 141 P C 0.746 178.036 177.300 -0.015 0.000 1.170 141 P CA 1.999 65.101 63.100 0.003 0.000 0.893 141 P CB -0.034 31.594 31.700 -0.121 0.000 0.784 142 T N -3.610 110.951 114.554 0.012 0.000 2.889 142 T HA 0.386 4.739 4.350 0.005 0.000 0.278 142 T C 1.109 175.825 174.700 0.026 0.000 0.995 142 T CA -0.738 61.372 62.100 0.018 0.000 0.966 142 T CB 0.326 69.212 68.868 0.029 0.000 1.237 142 T HN -0.197 nan 8.240 nan 0.000 0.591 143 L N 0.064 121.303 121.223 0.027 0.000 2.249 143 L HA 0.198 4.541 4.340 0.005 0.000 0.207 143 L C 3.078 179.974 176.870 0.044 0.000 1.090 143 L CA 0.824 55.682 54.840 0.029 0.000 0.802 143 L CB -0.750 41.321 42.059 0.021 0.000 0.947 143 L HN 0.935 nan 8.230 nan 0.000 0.453 144 A N 0.318 123.164 122.820 0.043 0.000 1.908 144 A HA -0.219 4.104 4.320 0.005 0.000 0.218 144 A C 2.212 179.836 177.584 0.067 0.000 1.181 144 A CA 1.599 53.663 52.037 0.044 0.000 0.627 144 A CB -0.662 18.359 19.000 0.035 0.000 0.818 144 A HN 0.360 nan 8.150 nan 0.000 0.445 145 L N -1.054 120.228 121.223 0.098 0.000 2.093 145 L HA -0.141 4.202 4.340 0.005 0.000 0.208 145 L C 3.074 180.120 176.870 0.293 0.000 1.085 145 L CA 0.850 55.798 54.840 0.180 0.000 0.755 145 L CB -0.403 41.788 42.059 0.220 0.000 0.904 145 L HN 0.448 nan 8.230 nan 0.000 0.435 146 A N -0.185 122.743 122.820 0.179 0.000 1.908 146 A HA -0.263 4.060 4.320 0.005 0.000 0.218 146 A C 2.137 179.821 177.584 0.168 0.000 1.181 146 A CA 1.909 54.033 52.037 0.146 0.000 0.627 146 A CB -0.435 18.591 19.000 0.044 0.000 0.818 146 A HN 0.445 nan 8.150 nan 0.000 0.445 147 E N -0.682 119.584 120.200 0.109 0.000 2.106 147 E HA -0.183 4.170 4.350 0.005 0.000 0.192 147 E C 2.280 178.921 176.600 0.069 0.000 0.984 147 E CA 1.097 57.543 56.400 0.077 0.000 0.806 147 E CB -0.143 29.584 29.700 0.044 0.000 0.750 147 E HN 0.696 nan 8.360 nan 0.000 0.458 148 Q N -0.852 118.981 119.800 0.055 0.000 2.226 148 Q HA -0.184 4.159 4.340 0.005 0.000 0.204 148 Q C 1.553 177.499 176.000 -0.089 0.000 0.975 148 Q CA 1.177 56.953 55.803 -0.045 0.000 0.866 148 Q CB -0.047 28.630 28.738 -0.102 0.000 0.915 148 Q HN 0.416 nan 8.270 nan 0.000 0.440 149 W N 0.695 121.972 121.300 -0.037 0.000 2.481 149 W HA -0.014 4.648 4.660 0.003 0.000 0.293 149 W C 2.118 178.621 176.519 -0.026 0.000 1.201 149 W CA 0.449 57.769 57.345 -0.042 0.000 1.328 149 W CB 0.193 29.619 29.460 -0.057 0.000 1.112 149 W HN -0.045 nan 8.180 nan 0.000 0.546 150 K N 0.331 120.863 120.400 0.220 0.000 2.147 150 K HA -0.225 4.098 4.320 0.005 0.000 0.205 150 K C 1.760 178.411 176.600 0.084 0.000 1.049 150 K CA 1.575 57.944 56.287 0.136 0.000 0.936 150 K CB -0.193 32.364 32.500 0.096 0.000 0.722 150 K HN 0.272 nan 8.250 nan 0.000 0.446 151 E N 0.600 120.826 120.200 0.044 0.000 2.112 151 E HA -0.143 4.210 4.350 0.005 0.000 0.190 151 E C 1.995 178.578 176.600 -0.029 0.000 0.979 151 E CA 0.549 56.950 56.400 0.001 0.000 0.814 151 E CB 0.239 29.926 29.700 -0.021 0.000 0.762 151 E HN 0.022 nan 8.360 nan 0.000 0.460 152 R N 0.200 120.665 120.500 -0.058 0.000 2.075 152 R HA -0.095 4.248 4.340 0.005 0.000 0.230 152 R C 2.132 178.398 176.300 -0.057 0.000 1.140 152 R CA 1.222 57.248 56.100 -0.124 0.000 0.928 152 R CB -0.600 29.537 30.300 -0.272 0.000 0.834 152 R HN 0.162 nan 8.270 nan 0.000 0.429 153 L N 0.256 121.530 121.223 0.086 0.000 2.450 153 L HA 0.031 4.374 4.340 0.005 0.000 0.224 153 L C 2.080 179.030 176.870 0.134 0.000 1.149 153 L CA 1.755 56.722 54.840 0.211 0.000 0.816 153 L CB -1.253 40.982 42.059 0.293 0.000 0.932 153 L HN 0.375 nan 8.230 nan 0.000 0.449 154 G N 0.625 109.457 108.800 0.053 0.000 2.479 154 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 154 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 154 G C 1.445 176.349 174.900 0.008 0.000 1.115 154 G CA 0.969 46.092 45.100 0.038 0.000 0.757 154 G HN 0.628 nan 8.290 nan 0.000 0.560 155 I N -3.963 116.559 120.570 -0.081 0.000 3.735 155 I HA 0.411 4.584 4.170 0.005 0.000 0.310 155 I C 1.448 177.475 176.117 -0.151 0.000 1.270 155 I CA 0.087 61.309 61.300 -0.130 0.000 1.207 155 I CB -0.014 37.864 38.000 -0.203 0.000 1.013 155 I HN -0.092 nan 8.210 nan 0.000 0.452 156 F N 2.444 122.380 119.950 -0.023 0.000 2.619 156 F HA 0.512 5.042 4.527 0.004 0.000 0.293 156 F C 1.396 177.300 175.800 0.172 0.000 1.119 156 F CA 0.141 58.114 58.000 -0.045 0.000 1.445 156 F CB 0.238 39.026 39.000 -0.353 0.000 1.119 156 F HN 0.243 nan 8.300 nan 0.000 0.573 157 G N 0.585 109.568 108.800 0.304 0.000 2.588 157 G HA2 -0.067 3.896 3.960 0.005 0.000 0.239 157 G HA3 -0.067 3.896 3.960 0.005 0.000 0.239 157 G C 0.324 175.277 174.900 0.089 0.000 1.275 157 G CA -0.654 44.563 45.100 0.194 0.000 1.181 157 G HN 0.163 nan 8.290 nan 0.000 0.595 158 E N 0.873 121.085 120.200 0.020 0.000 2.171 158 E HA -0.223 4.130 4.350 0.005 0.000 0.197 158 E C 2.190 178.778 176.600 -0.020 0.000 0.997 158 E CA 1.441 57.851 56.400 0.016 0.000 0.810 158 E CB 0.152 29.854 29.700 0.002 0.000 0.738 158 E HN 0.781 nan 8.360 nan 0.000 0.467 159 E N 0.575 120.683 120.200 -0.154 0.000 2.472 159 E HA -0.183 4.170 4.350 0.005 0.000 0.200 159 E C 0.906 177.458 176.600 -0.079 0.000 1.046 159 E CA 0.961 57.256 56.400 -0.175 0.000 0.871 159 E CB -0.165 29.356 29.700 -0.299 0.000 0.806 159 E HN 0.450 nan 8.360 nan 0.000 0.533 160 Y N 0.444 120.810 120.300 0.110 0.000 2.458 160 Y HA 0.230 4.783 4.550 0.005 0.000 0.254 160 Y C 1.004 176.969 175.900 0.109 0.000 1.120 160 Y CA -0.700 57.475 58.100 0.126 0.000 1.282 160 Y CB 0.466 39.046 38.460 0.199 0.000 1.109 160 Y HN -0.202 nan 8.280 nan 0.000 0.526 161 V N 0.720 120.767 119.914 0.221 0.000 2.498 161 V HA 0.696 4.819 4.120 0.005 0.000 0.279 161 V C 0.561 176.730 176.094 0.126 0.000 1.048 161 V CA -0.361 62.034 62.300 0.158 0.000 0.967 161 V CB 0.805 32.709 31.823 0.135 0.000 0.988 161 V HN 0.293 nan 8.190 nan 0.000 0.473 162 G N 3.128 111.998 108.800 0.118 0.000 2.682 162 G HA2 0.582 4.545 3.960 0.005 0.000 0.300 162 G HA3 0.582 4.545 3.960 0.005 0.000 0.300 162 G C -1.220 173.743 174.900 0.106 0.000 1.391 162 G CA -0.478 44.690 45.100 0.114 0.000 0.990 162 G HN 0.685 nan 8.290 nan 0.000 0.501 163 E N 0.446 120.702 120.200 0.093 0.000 2.283 163 E HA 0.630 4.983 4.350 0.005 0.000 0.271 163 E C -1.555 175.134 176.600 0.147 0.000 1.031 163 E CA -0.805 55.646 56.400 0.085 0.000 0.868 163 E CB 1.325 31.050 29.700 0.043 0.000 1.094 163 E HN 0.236 nan 8.360 nan 0.000 0.401 164 F N 3.843 123.775 119.950 -0.030 0.000 3.167 164 F HA 0.232 4.761 4.527 0.005 0.000 0.389 164 F C -0.895 174.886 175.800 -0.031 0.000 1.233 164 F CA -0.226 57.762 58.000 -0.020 0.000 1.238 164 F CB 0.346 39.337 39.000 -0.015 0.000 1.971 164 F HN 0.511 nan 8.300 nan 0.000 0.651 165 S N 1.075 116.701 115.700 -0.123 0.000 3.255 165 S HA 0.672 5.145 4.470 0.005 0.000 0.305 165 S C 1.112 175.618 174.600 -0.157 0.000 1.067 165 S CA -0.090 58.075 58.200 -0.058 0.000 0.966 165 S CB 0.878 64.069 63.200 -0.016 0.000 1.366 165 S HN 0.451 nan 8.310 nan 0.000 0.717 166 G N -0.161 108.594 108.800 -0.075 0.000 2.623 166 G HA2 0.076 4.039 3.960 0.005 0.000 0.214 166 G HA3 0.076 4.039 3.960 0.005 0.000 0.214 166 G C 1.290 176.139 174.900 -0.084 0.000 1.138 166 G CA -0.161 44.893 45.100 -0.077 0.000 0.794 166 G HN 0.598 nan 8.290 nan 0.000 0.535 167 R N -0.539 119.916 120.500 -0.075 0.000 2.119 167 R HA 0.268 4.611 4.340 0.005 0.000 0.222 167 R C 0.157 176.408 176.300 -0.082 0.000 1.088 167 R CA 0.733 56.798 56.100 -0.060 0.000 0.984 167 R CB 0.046 30.325 30.300 -0.035 0.000 0.884 167 R HN 0.341 nan 8.270 nan 0.000 0.447 168 I N 0.263 120.756 120.570 -0.129 0.000 2.785 168 I HA 0.189 4.362 4.170 0.005 0.000 0.293 168 I C -1.097 174.848 176.117 -0.285 0.000 1.446 168 I CA -1.052 60.161 61.300 -0.144 0.000 1.028 168 I CB 2.322 40.279 38.000 -0.071 0.000 1.349 168 I HN -0.249 nan 8.210 nan 0.000 0.438 169 K N 4.280 124.493 120.400 -0.312 0.000 2.459 169 K HA 0.438 4.761 4.320 0.005 0.000 0.218 169 K C -0.729 175.821 176.600 -0.083 0.000 1.067 169 K CA -0.269 55.678 56.287 -0.567 0.000 1.045 169 K CB 0.784 32.952 32.500 -0.553 0.000 1.623 169 K HN 0.601 nan 8.250 nan 0.000 0.509 170 E N 1.537 121.795 120.200 0.098 0.000 2.266 170 E HA 0.309 4.662 4.350 0.005 0.000 0.277 170 E C -0.128 176.695 176.600 0.370 0.000 1.018 170 E CA -0.446 56.074 56.400 0.200 0.000 0.840 170 E CB 1.369 31.151 29.700 0.137 0.000 1.082 170 E HN 0.238 nan 8.360 nan 0.000 0.395 171 L N 3.494 124.866 121.223 0.248 0.000 2.784 171 L HA 0.292 4.635 4.340 0.005 0.000 0.241 171 L C -0.402 176.543 176.870 0.125 0.000 1.352 171 L CA -0.385 54.572 54.840 0.196 0.000 0.911 171 L CB 0.028 42.148 42.059 0.103 0.000 1.227 171 L HN 0.278 nan 8.230 nan 0.000 0.501 172 K N 1.152 121.655 120.400 0.173 0.000 2.127 172 K HA 0.320 4.643 4.320 0.005 0.000 0.240 172 K C -1.294 175.409 176.600 0.173 0.000 1.024 172 K CA -1.452 54.929 56.287 0.158 0.000 0.918 172 K CB 0.413 33.020 32.500 0.179 0.000 1.108 172 K HN -0.125 nan 8.250 nan 0.000 0.485 173 P HA -0.133 nan 4.420 nan 0.000 0.216 173 P C -0.289 177.117 177.300 0.177 0.000 1.150 173 P CA 1.374 64.541 63.100 0.112 0.000 0.837 173 P CB 0.274 31.993 31.700 0.033 0.000 0.786 174 L N 0.298 121.610 121.223 0.147 0.000 2.335 174 L HA 0.320 4.663 4.340 0.005 0.000 0.268 174 L C -0.148 176.752 176.870 0.050 0.000 1.037 174 L CA -0.242 54.630 54.840 0.053 0.000 0.895 174 L CB 0.937 43.004 42.059 0.013 0.000 1.266 174 L HN -0.238 nan 8.230 nan 0.000 0.439 175 T N 1.894 116.437 114.554 -0.018 0.000 2.770 175 T HA 0.449 4.802 4.350 0.005 0.000 0.283 175 T C 0.112 174.676 174.700 -0.228 0.000 0.988 175 T CA -0.343 61.724 62.100 -0.056 0.000 0.957 175 T CB 1.953 70.833 68.868 0.020 0.000 0.930 175 T HN 0.072 nan 8.240 nan 0.000 0.443 176 V N 3.027 122.860 119.914 -0.135 0.000 2.481 176 V HA 0.792 4.915 4.120 0.005 0.000 0.286 176 V C 0.346 176.350 176.094 -0.151 0.000 1.042 176 V CA -0.501 61.672 62.300 -0.212 0.000 0.928 176 V CB 1.601 33.362 31.823 -0.104 0.000 0.986 176 V HN 0.889 nan 8.190 nan 0.000 0.462 177 S N 2.087 117.644 115.700 -0.238 0.000 2.638 177 S HA 0.760 5.233 4.470 0.005 0.000 0.274 177 S C -0.483 173.995 174.600 -0.203 0.000 1.157 177 S CA -0.112 58.005 58.200 -0.139 0.000 0.826 177 S CB 2.312 65.425 63.200 -0.145 0.000 1.139 177 S HN 1.083 nan 8.310 nan 0.000 0.474 178 T N 0.537 115.022 114.554 -0.116 0.000 2.895 178 T HA 0.500 4.853 4.350 0.005 0.000 0.283 178 T C 0.668 175.279 174.700 -0.150 0.000 1.014 178 T CA -0.444 61.577 62.100 -0.132 0.000 1.037 178 T CB 0.715 69.562 68.868 -0.036 0.000 1.006 178 T HN 0.596 nan 8.240 nan 0.000 0.468 179 Y N 1.002 121.145 120.300 -0.262 0.000 2.173 179 Y HA -0.249 4.304 4.550 0.005 0.000 0.282 179 Y C 2.368 178.107 175.900 -0.268 0.000 1.192 179 Y CA 2.083 59.910 58.100 -0.455 0.000 1.176 179 Y CB -0.309 37.489 38.460 -1.104 0.000 0.969 179 Y HN 0.705 nan 8.280 nan 0.000 0.519 180 D N -1.229 119.198 120.400 0.045 0.000 2.149 180 D HA -0.105 4.539 4.640 0.005 0.000 0.201 180 D C 2.226 178.679 176.300 0.255 0.000 0.972 180 D CA 1.357 55.504 54.000 0.246 0.000 0.835 180 D CB -0.147 40.769 40.800 0.194 0.000 0.966 180 D HN 0.252 nan 8.370 nan 0.000 0.476 181 S N 0.715 116.510 115.700 0.158 0.000 2.357 181 S HA -0.067 4.406 4.470 0.005 0.000 0.221 181 S C 2.156 176.881 174.600 0.208 0.000 1.031 181 S CA 0.963 59.268 58.200 0.176 0.000 0.982 181 S CB -0.083 63.209 63.200 0.153 0.000 0.853 181 S HN 0.308 nan 8.310 nan 0.000 0.458 182 A N 0.578 123.479 122.820 0.136 0.000 1.940 182 A HA -0.150 4.173 4.320 0.005 0.000 0.219 182 A C 1.914 179.581 177.584 0.138 0.000 1.176 182 A CA 1.701 53.779 52.037 0.068 0.000 0.631 182 A CB -0.956 18.005 19.000 -0.066 0.000 0.814 182 A HN 0.654 nan 8.150 nan 0.000 0.446 183 Y N 0.654 121.032 120.300 0.131 0.000 2.089 183 Y HA -0.210 4.344 4.550 0.006 0.000 0.282 183 Y C 2.282 178.270 175.900 0.148 0.000 1.139 183 Y CA 2.215 60.429 58.100 0.190 0.000 1.123 183 Y CB -0.470 38.182 38.460 0.320 0.000 0.980 183 Y HN 0.052 nan 8.280 nan 0.000 0.493 184 V N 1.136 121.065 119.914 0.024 0.000 2.324 184 V HA -0.365 3.758 4.120 0.005 0.000 0.250 184 V C 0.825 176.893 176.094 -0.044 0.000 1.060 184 V CA 2.472 64.742 62.300 -0.050 0.000 1.042 184 V CB -0.842 31.058 31.823 0.128 0.000 0.650 184 V HN 0.492 nan 8.190 nan 0.000 0.450 185 N N -0.371 118.362 118.700 0.056 0.000 2.320 185 N HA 0.411 5.154 4.740 0.005 0.000 0.237 185 N C 1.220 176.740 175.510 0.016 0.000 1.129 185 N CA 0.580 53.680 53.050 0.083 0.000 0.854 185 N CB 0.471 39.113 38.487 0.258 0.000 1.083 185 N HN 0.379 nan 8.380 nan 0.000 0.504 186 A N 0.556 123.363 122.820 -0.022 0.000 2.024 186 A HA -0.188 4.135 4.320 0.005 0.000 0.220 186 A C 1.906 179.522 177.584 0.053 0.000 1.164 186 A CA 1.388 53.428 52.037 0.006 0.000 0.643 186 A CB -0.140 18.857 19.000 -0.005 0.000 0.806 186 A HN 0.351 nan 8.150 nan 0.000 0.451 187 E N -0.907 119.326 120.200 0.055 0.000 2.170 187 E HA -0.052 4.301 4.350 0.005 0.000 0.191 187 E C 2.026 178.714 176.600 0.146 0.000 0.981 187 E CA 0.805 57.284 56.400 0.132 0.000 0.830 187 E CB -0.005 29.740 29.700 0.076 0.000 0.775 187 E HN 0.619 nan 8.360 nan 0.000 0.470 188 K N 0.851 121.292 120.400 0.068 0.000 2.062 188 K HA -0.054 4.269 4.320 0.005 0.000 0.205 188 K C 1.807 178.375 176.600 -0.053 0.000 1.051 188 K CA 0.781 57.089 56.287 0.035 0.000 0.941 188 K CB 0.110 32.649 32.500 0.065 0.000 0.719 188 K HN 0.093 nan 8.250 nan 0.000 0.440 189 L N 0.021 121.198 121.223 -0.077 0.000 2.478 189 L HA 0.043 4.386 4.340 0.005 0.000 0.223 189 L C 2.310 179.153 176.870 -0.045 0.000 1.140 189 L CA 0.505 55.306 54.840 -0.066 0.000 0.842 189 L CB -0.335 41.666 42.059 -0.097 0.000 0.953 189 L HN 0.334 nan 8.230 nan 0.000 0.452 190 G N 1.853 110.611 108.800 -0.071 0.000 2.513 190 G HA2 -0.343 3.620 3.960 0.005 0.000 0.219 190 G HA3 -0.343 3.620 3.960 0.005 0.000 0.219 190 G C 1.129 175.753 174.900 -0.461 0.000 1.160 190 G CA 1.366 46.386 45.100 -0.133 0.000 0.767 190 G HN 0.637 nan 8.290 nan 0.000 0.571 191 N N -0.967 117.264 118.700 -0.782 0.000 2.238 191 N HA 0.143 4.886 4.740 0.005 0.000 0.222 191 N C 1.422 176.619 175.510 -0.522 0.000 1.133 191 N CA -0.186 52.404 53.050 -0.766 0.000 0.854 191 N CB 0.356 38.264 38.487 -0.966 0.000 1.041 191 N HN 0.103 nan 8.380 nan 0.000 0.510 192 R N -0.353 119.838 120.500 -0.516 0.000 2.334 192 R HA 0.304 4.647 4.340 0.005 0.000 0.212 192 R C -0.676 175.028 176.300 -0.994 0.000 0.897 192 R CA -0.008 55.649 56.100 -0.738 0.000 1.056 192 R CB -0.198 29.558 30.300 -0.906 0.000 1.046 192 R HN 0.197 nan 8.270 nan 0.000 0.513 193 F N -0.502 119.304 119.950 -0.240 0.000 2.551 193 F HA 0.375 4.905 4.527 0.006 0.000 0.316 193 F C 1.328 177.013 175.800 -0.191 0.000 1.089 193 F CA -0.863 57.020 58.000 -0.196 0.000 0.915 193 F CB 1.486 40.366 39.000 -0.199 0.000 1.186 193 F HN -0.366 nan 8.300 nan 0.000 0.456 194 M N 1.801 121.431 119.600 0.049 0.000 2.534 194 M HA 0.266 4.749 4.480 0.005 0.000 0.263 194 M C -0.177 176.179 176.300 0.094 0.000 1.152 194 M CA 0.700 55.979 55.300 -0.036 0.000 1.145 194 M CB 0.347 32.965 32.600 0.031 0.000 1.333 194 M HN 0.377 nan 8.290 nan 0.000 0.477 195 L N 1.218 122.575 121.223 0.224 0.000 2.333 195 L HA 0.491 4.834 4.340 0.005 0.000 0.280 195 L C -1.520 175.379 176.870 0.048 0.000 1.004 195 L CA -0.394 54.616 54.840 0.283 0.000 0.820 195 L CB 1.981 44.204 42.059 0.273 0.000 1.247 195 L HN 0.064 nan 8.230 nan 0.000 0.416 196 L N 6.212 127.455 121.223 0.033 0.000 2.305 196 L HA 0.522 4.865 4.340 0.005 0.000 0.284 196 L C -0.600 176.100 176.870 -0.284 0.000 1.013 196 L CA -0.476 54.232 54.840 -0.220 0.000 0.819 196 L CB 1.994 43.979 42.059 -0.123 0.000 1.227 196 L HN 0.563 nan 8.230 nan 0.000 0.417 197 I N 3.566 123.812 120.570 -0.540 0.000 2.389 197 I HA 0.321 4.494 4.170 0.005 0.000 0.288 197 I C -1.026 174.700 176.117 -0.650 0.000 0.999 197 I CA -0.385 60.640 61.300 -0.458 0.000 1.129 197 I CB 1.748 39.483 38.000 -0.441 0.000 1.288 197 I HN 0.352 nan 8.210 nan 0.000 0.444 198 F N 4.163 123.998 119.950 -0.190 0.000 2.402 198 F HA 0.310 4.839 4.527 0.004 0.000 0.355 198 F C 0.322 176.070 175.800 -0.086 0.000 1.123 198 F CA -0.648 57.251 58.000 -0.169 0.000 1.021 198 F CB 1.018 40.011 39.000 -0.010 0.000 1.160 198 F HN 0.353 nan 8.300 nan 0.000 0.451 199 D N 2.746 123.163 120.400 0.028 0.000 2.264 199 D HA 0.149 4.792 4.640 0.005 0.000 0.249 199 D C -0.145 176.298 176.300 0.237 0.000 1.070 199 D CA 0.107 54.177 54.000 0.116 0.000 0.912 199 D CB 0.687 41.536 40.800 0.081 0.000 1.193 199 D HN 0.642 nan 8.370 nan 0.000 0.427 200 E N 0.968 121.268 120.200 0.168 0.000 2.246 200 E HA -0.192 4.161 4.350 0.005 0.000 0.173 200 E C 0.780 177.340 176.600 -0.067 0.000 1.532 200 E CA -0.075 56.325 56.400 -0.000 0.000 0.672 200 E CB -1.117 28.617 29.700 0.057 0.000 1.078 200 E HN 0.284 nan 8.360 nan 0.000 0.338 201 V N 1.861 121.806 119.914 0.051 0.000 2.594 201 V HA -0.283 3.841 4.120 0.005 0.000 0.253 201 V C 2.371 178.430 176.094 -0.059 0.000 1.069 201 V CA 2.431 64.787 62.300 0.093 0.000 1.082 201 V CB -0.582 31.343 31.823 0.169 0.000 0.680 201 V HN 0.755 nan 8.190 nan 0.000 0.469 202 H N -2.091 116.945 119.070 -0.057 0.000 2.554 202 H HA -0.181 4.377 4.556 0.003 0.000 0.290 202 H C 1.736 176.903 175.328 -0.268 0.000 1.058 202 H CA 1.548 57.482 56.048 -0.190 0.000 1.224 202 H CB -0.504 29.111 29.762 -0.245 0.000 1.359 202 H HN 0.631 nan 8.280 nan 0.000 0.589 203 H N 0.122 119.013 119.070 -0.299 0.000 2.465 203 H HA -0.002 4.556 4.556 0.004 0.000 0.289 203 H C 2.333 177.486 175.328 -0.292 0.000 1.022 203 H CA 0.574 56.413 56.048 -0.348 0.000 1.340 203 H CB 0.192 29.480 29.762 -0.789 0.000 1.437 203 H HN 0.294 nan 8.280 nan 0.000 0.539 204 L N 2.135 123.247 121.223 -0.184 0.000 2.043 204 L HA -0.079 4.264 4.340 0.005 0.000 0.212 204 L C -0.917 175.933 176.870 -0.033 0.000 1.075 204 L CA 1.594 56.389 54.840 -0.074 0.000 0.752 204 L CB -1.056 40.841 42.059 -0.270 0.000 0.891 204 L HN 0.071 nan 8.230 nan 0.000 0.432 205 P HA -0.115 nan 4.420 nan 0.000 0.224 205 P C 0.196 177.458 177.300 -0.064 0.000 1.142 205 P CA 1.149 64.208 63.100 -0.068 0.000 0.778 205 P CB -0.364 31.291 31.700 -0.075 0.000 0.764 206 A N 0.368 123.154 122.820 -0.057 0.000 2.583 206 A HA -0.135 4.188 4.320 0.005 0.000 0.231 206 A C 1.591 179.091 177.584 -0.140 0.000 1.065 206 A CA 0.357 52.306 52.037 -0.145 0.000 0.760 206 A CB -0.086 18.721 19.000 -0.322 0.000 1.001 206 A HN 0.176 nan 8.150 nan 0.000 0.509 207 E N 0.648 120.755 120.200 -0.155 0.000 2.204 207 E HA -0.184 4.169 4.350 0.005 0.000 0.195 207 E C 2.110 178.659 176.600 -0.085 0.000 0.990 207 E CA 1.547 57.886 56.400 -0.102 0.000 0.821 207 E CB -0.045 29.600 29.700 -0.092 0.000 0.750 207 E HN 0.885 nan 8.360 nan 0.000 0.477 208 S N -0.075 115.487 115.700 -0.230 0.000 2.339 208 S HA -0.094 4.379 4.470 0.005 0.000 0.213 208 S C 1.989 176.605 174.600 0.026 0.000 1.033 208 S CA 0.339 58.370 58.200 -0.281 0.000 0.950 208 S CB -0.933 61.714 63.200 -0.922 0.000 0.893 208 S HN 0.344 nan 8.310 nan 0.000 0.492 209 Y N 1.185 121.441 120.300 -0.073 0.000 2.315 209 Y HA -0.069 4.483 4.550 0.003 0.000 0.288 209 Y C 2.796 178.767 175.900 0.119 0.000 1.154 209 Y CA 0.432 58.599 58.100 0.112 0.000 1.229 209 Y CB -0.261 38.228 38.460 0.049 0.000 0.980 209 Y HN 0.233 nan 8.280 nan 0.000 0.540 210 V N 0.664 120.681 119.914 0.172 0.000 2.594 210 V HA -0.306 3.817 4.120 0.005 0.000 0.253 210 V C 1.793 177.935 176.094 0.080 0.000 1.069 210 V CA 1.855 64.186 62.300 0.052 0.000 1.082 210 V CB -0.272 31.540 31.823 -0.019 0.000 0.680 210 V HN 0.513 nan 8.190 nan 0.000 0.469 211 Q N -0.616 119.291 119.800 0.179 0.000 2.291 211 Q HA -0.126 4.217 4.340 0.005 0.000 0.205 211 Q C 2.142 178.250 176.000 0.180 0.000 0.970 211 Q CA 1.643 57.549 55.803 0.171 0.000 0.876 211 Q CB -0.161 28.704 28.738 0.213 0.000 0.935 211 Q HN 0.621 nan 8.270 nan 0.000 0.455 212 I N 0.738 121.460 120.570 0.254 0.000 2.163 212 I HA -0.320 3.853 4.170 0.005 0.000 0.243 212 I C 2.369 178.626 176.117 0.234 0.000 1.085 212 I CA 1.267 62.717 61.300 0.250 0.000 1.347 212 I CB -0.362 37.846 38.000 0.348 0.000 1.044 212 I HN 0.186 nan 8.210 nan 0.000 0.408 213 A N -0.111 122.828 122.820 0.199 0.000 1.898 213 A HA -0.181 4.142 4.320 0.005 0.000 0.214 213 A C 2.221 179.844 177.584 0.066 0.000 1.183 213 A CA 1.060 53.187 52.037 0.150 0.000 0.622 213 A CB -0.478 18.507 19.000 -0.025 0.000 0.824 213 A HN 0.426 nan 8.150 nan 0.000 0.444 214 Q N -0.803 119.001 119.800 0.006 0.000 2.167 214 Q HA 0.037 4.380 4.340 0.005 0.000 0.202 214 Q C 1.144 177.335 176.000 0.317 0.000 0.970 214 Q CA 1.165 57.039 55.803 0.118 0.000 0.855 214 Q CB -0.174 28.615 28.738 0.084 0.000 0.911 214 Q HN 0.643 nan 8.270 nan 0.000 0.438 215 M N 0.026 119.752 119.600 0.211 0.000 2.723 215 M HA 0.166 4.649 4.480 0.005 0.000 0.270 215 M C -0.256 176.196 176.300 0.253 0.000 1.282 215 M CA -0.125 55.303 55.300 0.213 0.000 0.995 215 M CB 0.770 33.457 32.600 0.146 0.000 1.430 215 M HN -0.147 nan 8.290 nan 0.000 0.477 216 S N 0.610 116.455 115.700 0.242 0.000 2.538 216 S HA 0.469 4.942 4.470 0.005 0.000 0.288 216 S C 0.622 175.300 174.600 0.130 0.000 1.108 216 S CA -0.865 57.427 58.200 0.153 0.000 0.971 216 S CB 1.212 64.486 63.200 0.123 0.000 1.041 216 S HN 0.540 nan 8.310 nan 0.000 0.483 217 I N 2.823 123.363 120.570 -0.049 0.000 3.059 217 I HA 0.434 4.607 4.170 0.005 0.000 0.270 217 I C 1.023 177.016 176.117 -0.207 0.000 1.238 217 I CA 0.025 61.203 61.300 -0.203 0.000 1.478 217 I CB -0.476 37.104 38.000 -0.700 0.000 1.097 217 I HN 0.633 nan 8.210 nan 0.000 0.455 218 A N 4.215 126.952 122.820 -0.139 0.000 2.573 218 A HA -0.008 4.315 4.320 0.005 0.000 0.266 218 A C -1.054 176.471 177.584 -0.099 0.000 1.007 218 A CA -0.227 51.741 52.037 -0.115 0.000 0.878 218 A CB -0.716 18.279 19.000 -0.008 0.000 0.886 218 A HN 0.446 nan 8.150 nan 0.000 0.507 219 P HA -0.038 nan 4.420 nan 0.000 0.222 219 P C -0.098 177.051 177.300 -0.252 0.000 1.153 219 P CA 0.931 63.833 63.100 -0.329 0.000 0.798 219 P CB 0.058 31.412 31.700 -0.577 0.000 0.796 220 F N 1.639 121.681 119.950 0.152 0.000 2.427 220 F HA 0.460 4.989 4.527 0.005 0.000 0.346 220 F C 1.009 177.001 175.800 0.320 0.000 1.120 220 F CA -1.092 57.038 58.000 0.216 0.000 1.033 220 F CB 0.952 40.124 39.000 0.287 0.000 1.126 220 F HN -0.286 nan 8.300 nan 0.000 0.462 221 R N 3.626 124.482 120.500 0.594 0.000 2.513 221 R HA 0.691 5.034 4.340 0.005 0.000 0.301 221 R C -1.857 174.871 176.300 0.713 0.000 0.968 221 R CA -1.009 55.402 56.100 0.518 0.000 0.872 221 R CB 2.496 33.037 30.300 0.401 0.000 1.177 221 R HN 0.630 nan 8.270 nan 0.000 0.444 222 L N 0.938 122.404 121.223 0.405 0.000 2.356 222 L HA 0.713 5.056 4.340 0.005 0.000 0.277 222 L C -0.396 176.573 176.870 0.165 0.000 0.996 222 L CA -0.226 54.704 54.840 0.151 0.000 0.822 222 L CB 2.110 43.811 42.059 -0.597 0.000 1.256 222 L HN 0.790 nan 8.230 nan 0.000 0.413 223 G N 5.330 114.259 108.800 0.215 0.000 2.400 223 G HA2 0.674 4.637 3.960 0.005 0.000 0.333 223 G HA3 0.674 4.637 3.960 0.005 0.000 0.333 223 G C -1.496 173.496 174.900 0.154 0.000 1.143 223 G CA -0.582 44.658 45.100 0.234 0.000 0.914 223 G HN 0.618 nan 8.290 nan 0.000 0.480 224 L N 0.687 122.007 121.223 0.161 0.000 2.401 224 L HA 0.830 5.173 4.340 0.005 0.000 0.266 224 L C -0.003 176.965 176.870 0.163 0.000 0.991 224 L CA -0.713 54.210 54.840 0.138 0.000 0.818 224 L CB 2.745 44.881 42.059 0.127 0.000 1.321 224 L HN 0.684 nan 8.230 nan 0.000 0.413 225 T N -0.147 114.505 114.554 0.163 0.000 2.770 225 T HA 0.512 4.865 4.350 0.005 0.000 0.323 225 T C -0.163 174.629 174.700 0.153 0.000 1.683 225 T CA 0.470 62.683 62.100 0.188 0.000 1.024 225 T CB 1.584 70.605 68.868 0.255 0.000 1.557 225 T HN 0.646 nan 8.240 nan 0.000 0.494 226 A N 0.977 123.884 122.820 0.144 0.000 1.942 226 A HA 0.409 4.732 4.320 0.005 0.000 0.209 226 A C 0.875 178.470 177.584 0.018 0.000 1.214 226 A CA 1.194 53.270 52.037 0.066 0.000 0.686 226 A CB -0.158 18.874 19.000 0.054 0.000 0.871 226 A HN 1.062 nan 8.150 nan 0.000 0.460 227 T N -3.011 111.557 114.554 0.025 0.000 2.842 227 T HA 0.510 4.863 4.350 0.005 0.000 0.308 227 T C 0.186 174.895 174.700 0.014 0.000 1.041 227 T CA -0.482 61.587 62.100 -0.051 0.000 0.964 227 T CB 0.895 69.648 68.868 -0.190 0.000 0.972 227 T HN 0.234 nan 8.240 nan 0.000 0.460 228 F N 2.690 122.571 119.950 -0.116 0.000 2.179 228 F HA 0.137 4.667 4.527 0.005 0.000 0.292 228 F C 1.005 176.642 175.800 -0.272 0.000 1.089 228 F CA 0.046 57.984 58.000 -0.105 0.000 1.295 228 F CB 0.175 39.135 39.000 -0.067 0.000 1.041 228 F HN 0.466 nan 8.300 nan 0.000 0.487 229 E N 2.769 122.634 120.200 -0.557 0.000 2.344 229 E HA 0.084 4.437 4.350 0.005 0.000 0.270 229 E C -0.665 175.517 176.600 -0.695 0.000 1.021 229 E CA -0.056 55.644 56.400 -1.167 0.000 0.887 229 E CB 0.684 30.020 29.700 -0.607 0.000 0.997 229 E HN 0.399 nan 8.360 nan 0.000 0.429 230 R N 1.671 121.863 120.500 -0.514 0.000 2.428 230 R HA 0.029 4.372 4.340 0.005 0.000 0.294 230 R C 1.341 177.627 176.300 -0.024 0.000 1.000 230 R CA -0.538 55.495 56.100 -0.113 0.000 0.960 230 R CB 1.022 31.331 30.300 0.016 0.000 1.076 230 R HN 0.564 nan 8.270 nan 0.000 0.475 231 E N 2.485 122.644 120.200 -0.068 0.000 2.070 231 E HA -0.253 4.100 4.350 0.005 0.000 0.197 231 E C 0.514 177.107 176.600 -0.011 0.000 1.004 231 E CA 2.458 58.833 56.400 -0.042 0.000 0.805 231 E CB 0.106 29.771 29.700 -0.058 0.000 0.744 231 E HN 0.759 nan 8.360 nan 0.000 0.451 232 D N -1.758 118.631 120.400 -0.018 0.000 2.348 232 D HA 0.058 4.701 4.640 0.005 0.000 0.216 232 D C 1.244 177.528 176.300 -0.026 0.000 0.970 232 D CA 0.927 54.913 54.000 -0.024 0.000 0.889 232 D CB -0.248 40.529 40.800 -0.040 0.000 0.912 232 D HN 0.294 nan 8.370 nan 0.000 0.524 233 G N 0.748 109.559 108.800 0.018 0.000 2.182 233 G HA2 -0.358 3.605 3.960 0.005 0.000 0.248 233 G HA3 -0.358 3.605 3.960 0.005 0.000 0.248 233 G C 0.828 175.573 174.900 -0.259 0.000 1.042 233 G CA 0.147 45.189 45.100 -0.097 0.000 0.775 233 G HN 0.397 nan 8.290 nan 0.000 0.501 234 R N -0.097 120.316 120.500 -0.144 0.000 2.297 234 R HA 0.078 4.421 4.340 0.005 0.000 0.197 234 R C 1.965 178.144 176.300 -0.202 0.000 0.943 234 R CA 0.573 56.576 56.100 -0.160 0.000 1.038 234 R CB -0.167 30.076 30.300 -0.096 0.000 0.957 234 R HN 0.808 nan 8.270 nan 0.000 0.484 235 H N 0.471 119.404 119.070 -0.228 0.000 2.567 235 H HA 0.049 4.608 4.556 0.005 0.000 0.276 235 H C 0.515 175.715 175.328 -0.213 0.000 1.016 235 H CA 0.429 56.262 56.048 -0.358 0.000 1.186 235 H CB 0.135 29.439 29.762 -0.765 0.000 1.351 235 H HN 0.184 nan 8.280 nan 0.000 0.605 236 E N 1.220 121.189 120.200 -0.385 0.000 2.481 236 E HA 0.005 4.358 4.350 0.005 0.000 0.195 236 E C 2.191 178.749 176.600 -0.070 0.000 1.047 236 E CA 0.458 56.741 56.400 -0.194 0.000 0.867 236 E CB 0.287 29.852 29.700 -0.225 0.000 0.858 236 E HN 0.753 nan 8.360 nan 0.000 0.513 237 I N -2.370 118.152 120.570 -0.081 0.000 3.035 237 I HA -0.038 4.135 4.170 0.005 0.000 0.271 237 I C 1.988 178.085 176.117 -0.034 0.000 1.190 237 I CA 0.374 61.637 61.300 -0.061 0.000 1.472 237 I CB -0.274 37.673 38.000 -0.089 0.000 1.116 237 I HN -0.072 nan 8.210 nan 0.000 0.443 238 L N 1.543 122.769 121.223 0.006 0.000 2.261 238 L HA -0.137 4.206 4.340 0.005 0.000 0.216 238 L C 2.583 179.530 176.870 0.128 0.000 1.114 238 L CA 1.189 56.071 54.840 0.069 0.000 0.777 238 L CB -0.663 41.502 42.059 0.176 0.000 0.910 238 L HN 0.294 nan 8.230 nan 0.000 0.440 239 K N 0.027 120.509 120.400 0.136 0.000 2.057 239 K HA -0.202 4.121 4.320 0.005 0.000 0.206 239 K C 1.934 178.593 176.600 0.097 0.000 1.050 239 K CA 1.391 57.762 56.287 0.140 0.000 0.935 239 K CB -0.050 32.529 32.500 0.132 0.000 0.715 239 K HN 0.383 nan 8.250 nan 0.000 0.439 240 E N 1.128 121.361 120.200 0.055 0.000 2.086 240 E HA -0.108 4.245 4.350 0.005 0.000 0.190 240 E C 1.773 178.382 176.600 0.014 0.000 0.975 240 E CA 0.801 57.239 56.400 0.063 0.000 0.813 240 E CB 0.373 30.100 29.700 0.045 0.000 0.768 240 E HN 0.138 nan 8.360 nan 0.000 0.457 241 V N -1.733 118.077 119.914 -0.174 0.000 3.649 241 V HA 0.126 4.249 4.120 0.005 0.000 0.275 241 V C 1.248 177.276 176.094 -0.109 0.000 1.281 241 V CA 0.245 62.298 62.300 -0.413 0.000 1.143 241 V CB 1.003 32.492 31.823 -0.557 0.000 0.892 241 V HN 0.156 nan 8.190 nan 0.000 0.441 242 V N -0.517 119.417 119.914 0.033 0.000 3.188 242 V HA 0.658 4.781 4.120 0.005 0.000 0.258 242 V C 0.941 177.148 176.094 0.189 0.000 1.702 242 V CA 0.516 62.904 62.300 0.147 0.000 1.020 242 V CB 0.218 32.127 31.823 0.143 0.000 0.884 242 V HN 1.075 nan 8.190 nan 0.000 0.399 243 G N -0.122 108.770 108.800 0.155 0.000 2.612 243 G HA2 0.321 4.284 3.960 0.005 0.000 0.686 243 G HA3 0.321 4.284 3.960 0.005 0.000 0.686 243 G C 0.040 175.044 174.900 0.172 0.000 1.274 243 G CA -0.173 45.019 45.100 0.154 0.000 0.849 243 G HN 0.925 nan 8.290 nan 0.000 0.595 244 G N -0.841 108.037 108.800 0.131 0.000 2.606 244 G HA2 0.617 4.580 3.960 0.005 0.000 0.262 244 G HA3 0.617 4.580 3.960 0.005 0.000 0.262 244 G C -0.013 174.853 174.900 -0.057 0.000 1.394 244 G CA -0.587 44.559 45.100 0.077 0.000 1.044 244 G HN 0.720 nan 8.290 nan 0.000 0.553 245 K N 0.777 120.997 120.400 -0.301 0.000 2.351 245 K HA 0.133 4.456 4.320 0.005 0.000 0.287 245 K C 1.158 177.732 176.600 -0.043 0.000 1.068 245 K CA -0.097 56.019 56.287 -0.285 0.000 0.998 245 K CB 1.240 33.444 32.500 -0.493 0.000 0.968 245 K HN 0.312 nan 8.250 nan 0.000 0.464 246 V N 1.085 121.052 119.914 0.090 0.000 3.649 246 V HA 0.289 4.412 4.120 0.005 0.000 0.275 246 V C 0.082 176.347 176.094 0.285 0.000 1.281 246 V CA 0.199 62.603 62.300 0.173 0.000 1.143 246 V CB -0.820 31.141 31.823 0.231 0.000 0.892 246 V HN 0.628 nan 8.190 nan 0.000 0.441 247 F N -0.103 119.875 119.950 0.046 0.000 2.769 247 F HA 0.677 5.207 4.527 0.004 0.000 0.313 247 F C -1.277 174.543 175.800 0.034 0.000 1.146 247 F CA -0.345 57.692 58.000 0.062 0.000 0.934 247 F CB 1.420 40.480 39.000 0.101 0.000 1.283 247 F HN 0.187 nan 8.300 nan 0.000 0.443 248 E N 4.456 124.195 120.200 -0.768 0.000 2.552 248 E HA 0.522 4.876 4.350 0.005 0.000 0.297 248 E C -2.435 173.886 176.600 -0.465 0.000 1.038 248 E CA -0.614 55.546 56.400 -0.401 0.000 0.856 248 E CB 1.560 31.134 29.700 -0.209 0.000 1.222 248 E HN 0.751 nan 8.360 nan 0.000 0.422 249 L N 4.129 125.235 121.223 -0.195 0.000 2.436 249 L HA 0.540 4.883 4.340 0.005 0.000 0.268 249 L C -0.987 175.874 176.870 -0.015 0.000 0.974 249 L CA -0.922 53.898 54.840 -0.034 0.000 0.826 249 L CB 1.390 43.449 42.059 -0.001 0.000 1.291 249 L HN 0.506 nan 8.230 nan 0.000 0.406 250 F N 3.053 122.953 119.950 -0.084 0.000 2.399 250 F HA 0.305 4.836 4.527 0.006 0.000 0.342 250 F C -1.294 174.474 175.800 -0.054 0.000 1.106 250 F CA -1.723 56.243 58.000 -0.056 0.000 1.196 250 F CB 0.342 39.310 39.000 -0.054 0.000 1.163 250 F HN 0.313 nan 8.300 nan 0.000 0.547 251 P HA -0.213 nan 4.420 nan 0.000 0.211 251 P C 0.331 177.654 177.300 0.039 0.000 1.181 251 P CA 1.747 64.871 63.100 0.039 0.000 0.929 251 P CB -0.063 31.653 31.700 0.027 0.000 0.789 252 D N -0.901 119.533 120.400 0.056 0.000 2.911 252 D HA 0.011 4.654 4.640 0.005 0.000 0.233 252 D C 0.314 176.624 176.300 0.016 0.000 1.134 252 D CA 0.424 54.439 54.000 0.025 0.000 1.011 252 D CB -0.211 40.602 40.800 0.022 0.000 1.174 252 D HN 0.176 nan 8.370 nan 0.000 0.440 253 S N -0.487 115.220 115.700 0.010 0.000 3.552 253 S HA 0.044 4.517 4.470 0.005 0.000 0.251 253 S C 0.857 175.436 174.600 -0.034 0.000 1.119 253 S CA -0.419 57.777 58.200 -0.006 0.000 0.830 253 S CB 0.579 63.793 63.200 0.023 0.000 0.946 253 S HN 0.199 nan 8.310 nan 0.000 0.470 254 L N 3.179 124.369 121.223 -0.054 0.000 2.672 254 L HA 0.498 4.841 4.340 0.005 0.000 0.238 254 L C 0.027 176.840 176.870 -0.095 0.000 1.392 254 L CA 0.232 55.022 54.840 -0.083 0.000 1.238 254 L CB -1.441 40.514 42.059 -0.174 0.000 1.548 254 L HN 0.244 nan 8.230 nan 0.000 0.423 255 A N -0.131 122.622 122.820 -0.112 0.000 2.375 255 A HA 0.809 5.132 4.320 0.005 0.000 0.291 255 A C 0.358 177.842 177.584 -0.167 0.000 1.160 255 A CA 0.207 52.142 52.037 -0.170 0.000 0.747 255 A CB 1.455 20.396 19.000 -0.099 0.000 1.170 255 A HN 0.592 nan 8.150 nan 0.000 0.458 256 G N 0.865 109.501 108.800 -0.273 0.000 2.339 256 G HA2 0.134 4.097 3.960 0.005 0.000 0.275 256 G HA3 0.134 4.097 3.960 0.005 0.000 0.275 256 G C -0.067 174.763 174.900 -0.118 0.000 1.323 256 G CA -0.322 44.687 45.100 -0.152 0.000 0.927 256 G HN 0.742 nan 8.290 nan 0.000 0.486 257 K N 1.254 121.658 120.400 0.006 0.000 3.319 257 K HA 0.061 4.384 4.320 0.005 0.000 0.296 257 K C 1.189 177.898 176.600 0.181 0.000 0.916 257 K CA 0.473 56.812 56.287 0.087 0.000 1.103 257 K CB -1.388 31.149 32.500 0.062 0.000 1.142 257 K HN 0.702 nan 8.250 nan 0.000 0.416 258 H N -1.623 117.458 119.070 0.018 0.000 2.801 258 H HA -0.029 4.530 4.556 0.005 0.000 0.377 258 H C 0.913 176.254 175.328 0.022 0.000 1.304 258 H CA -0.942 55.119 56.048 0.022 0.000 1.451 258 H CB 0.532 30.300 29.762 0.010 0.000 1.474 258 H HN -0.003 nan 8.280 nan 0.000 0.620 259 L N -0.302 120.893 121.223 -0.046 0.000 5.075 259 L HA -0.409 3.934 4.340 0.005 0.000 0.446 259 L C 1.659 178.465 176.870 -0.108 0.000 1.069 259 L CA 1.539 56.239 54.840 -0.232 0.000 0.993 259 L CB -2.500 39.278 42.059 -0.468 0.000 1.846 259 L HN 1.221 nan 8.230 nan 0.000 0.798 260 A N -0.928 121.934 122.820 0.069 0.000 3.100 260 A HA -0.327 3.996 4.320 0.005 0.000 0.268 260 A C 0.864 178.551 177.584 0.170 0.000 1.227 260 A CA 2.136 54.272 52.037 0.164 0.000 0.967 260 A CB -1.408 17.761 19.000 0.281 0.000 1.066 260 A HN 0.710 nan 8.150 nan 0.000 0.787 261 K N -3.309 117.124 120.400 0.055 0.000 5.422 261 K HA -0.073 4.251 4.320 0.005 0.000 0.441 261 K C -0.482 176.197 176.600 0.132 0.000 1.132 261 K CA 1.364 57.674 56.287 0.038 0.000 1.304 261 K CB -2.075 30.466 32.500 0.070 0.000 1.710 261 K HN 2.112 nan 8.250 nan 0.000 0.405 262 Y N -2.807 117.453 120.300 -0.068 0.000 2.765 262 Y HA 0.535 5.088 4.550 0.006 0.000 0.350 262 Y C -0.895 174.934 175.900 -0.118 0.000 1.196 262 Y CA -0.557 57.495 58.100 -0.082 0.000 1.119 262 Y CB 0.813 39.232 38.460 -0.067 0.000 1.368 262 Y HN 0.250 nan 8.280 nan 0.000 0.463 263 T N 0.363 114.916 114.554 -0.002 0.000 2.907 263 T HA 0.883 5.236 4.350 0.005 0.000 0.290 263 T C -0.869 173.809 174.700 -0.037 0.000 1.066 263 T CA -0.834 61.177 62.100 -0.149 0.000 1.012 263 T CB 2.048 70.806 68.868 -0.183 0.000 1.184 263 T HN 0.797 nan 8.240 nan 0.000 0.522 264 I N 0.010 120.503 120.570 -0.129 0.000 2.910 264 I HA 0.616 4.789 4.170 0.005 0.000 0.310 264 I C -0.340 175.651 176.117 -0.209 0.000 1.043 264 I CA -1.178 60.046 61.300 -0.126 0.000 1.053 264 I CB 2.219 40.181 38.000 -0.065 0.000 1.242 264 I HN 0.560 nan 8.210 nan 0.000 0.452 265 K N 3.487 123.747 120.400 -0.233 0.000 2.762 265 K HA 0.309 4.633 4.320 0.005 0.000 0.272 265 K C -1.338 175.198 176.600 -0.108 0.000 1.093 265 K CA -0.652 55.521 56.287 -0.189 0.000 1.048 265 K CB 1.512 33.818 32.500 -0.323 0.000 1.304 265 K HN 0.510 nan 8.250 nan 0.000 0.511 266 R N 2.754 123.199 120.500 -0.092 0.000 2.351 266 R HA 0.306 4.649 4.340 0.005 0.000 0.318 266 R C 0.067 176.148 176.300 -0.366 0.000 1.055 266 R CA 0.094 56.060 56.100 -0.223 0.000 0.968 266 R CB 0.347 30.524 30.300 -0.204 0.000 0.974 266 R HN 0.379 nan 8.270 nan 0.000 0.439 267 I N 3.955 124.295 120.570 -0.383 0.000 2.412 267 I HA 0.302 4.475 4.170 0.005 0.000 0.296 267 I C -0.539 175.273 176.117 -0.508 0.000 0.987 267 I CA -0.794 60.341 61.300 -0.276 0.000 1.180 267 I CB 1.137 39.132 38.000 -0.008 0.000 1.340 267 I HN 0.367 nan 8.210 nan 0.000 0.455 268 F N 5.782 125.789 119.950 0.095 0.000 2.427 268 F HA 0.500 5.030 4.527 0.005 0.000 0.346 268 F C 0.091 175.922 175.800 0.052 0.000 1.120 268 F CA -0.982 57.064 58.000 0.077 0.000 1.033 268 F CB 1.572 40.642 39.000 0.116 0.000 1.126 268 F HN 0.075 nan 8.300 nan 0.000 0.462 269 V N 1.863 121.864 119.914 0.144 0.000 2.495 269 V HA 0.729 4.852 4.120 0.005 0.000 0.298 269 V C -2.800 173.316 176.094 0.037 0.000 1.031 269 V CA -2.559 59.781 62.300 0.067 0.000 0.871 269 V CB 1.673 33.500 31.823 0.007 0.000 0.988 269 V HN 0.524 nan 8.190 nan 0.000 0.432 270 P HA 0.417 nan 4.420 nan 0.000 0.288 270 P C -0.214 177.042 177.300 -0.073 0.000 1.267 270 P CA -0.570 62.480 63.100 -0.083 0.000 0.815 270 P CB 1.664 33.270 31.700 -0.158 0.000 0.989 271 L N 1.676 122.847 121.223 -0.088 0.000 2.514 271 L HA 0.123 4.466 4.340 0.005 0.000 0.280 271 L C 1.417 178.255 176.870 -0.054 0.000 1.223 271 L CA -0.170 54.623 54.840 -0.078 0.000 0.864 271 L CB -0.008 41.993 42.059 -0.097 0.000 1.118 271 L HN 0.486 nan 8.230 nan 0.000 0.494 272 A N 3.820 126.617 122.820 -0.038 0.000 2.310 272 A HA 0.171 4.494 4.320 0.005 0.000 0.260 272 A C 0.217 177.792 177.584 -0.015 0.000 1.112 272 A CA -0.561 51.462 52.037 -0.024 0.000 0.804 272 A CB 0.153 19.143 19.000 -0.015 0.000 1.081 272 A HN 0.704 nan 8.150 nan 0.000 0.499 273 E N 0.563 120.758 120.200 -0.009 0.000 2.452 273 E HA -0.017 4.336 4.350 0.005 0.000 0.261 273 E C 0.507 177.111 176.600 0.006 0.000 0.987 273 E CA 1.080 57.479 56.400 -0.001 0.000 0.926 273 E CB 0.418 30.119 29.700 0.001 0.000 0.934 273 E HN 0.821 nan 8.360 nan 0.000 0.452 274 D N 2.334 122.742 120.400 0.014 0.000 3.000 274 D HA -0.296 4.347 4.640 0.005 0.000 0.201 274 D C 0.875 177.195 176.300 0.033 0.000 1.381 274 D CA 2.031 56.045 54.000 0.022 0.000 2.051 274 D CB -1.060 39.750 40.800 0.017 0.000 1.331 274 D HN 0.581 nan 8.370 nan 0.000 0.502 275 E N 0.671 120.884 120.200 0.022 0.000 2.086 275 E HA -0.254 4.099 4.350 0.005 0.000 0.205 275 E C 2.320 178.955 176.600 0.059 0.000 1.027 275 E CA 1.944 58.358 56.400 0.024 0.000 0.830 275 E CB -0.279 29.414 29.700 -0.011 0.000 0.751 275 E HN 0.474 nan 8.360 nan 0.000 0.456 276 R N 0.830 121.363 120.500 0.056 0.000 2.193 276 R HA -0.119 4.224 4.340 0.005 0.000 0.229 276 R C 1.945 178.349 176.300 0.173 0.000 1.110 276 R CA 0.953 57.138 56.100 0.142 0.000 0.988 276 R CB 0.068 30.424 30.300 0.095 0.000 0.871 276 R HN 0.044 nan 8.270 nan 0.000 0.458 277 V N 0.466 120.440 119.914 0.099 0.000 3.041 277 V HA -0.084 4.039 4.120 0.005 0.000 0.260 277 V C 1.965 178.106 176.094 0.078 0.000 1.105 277 V CA 1.696 64.040 62.300 0.073 0.000 1.125 277 V CB -0.188 31.662 31.823 0.044 0.000 0.730 277 V HN 0.419 nan 8.190 nan 0.000 0.479 278 E N -0.994 119.271 120.200 0.108 0.000 2.364 278 E HA -0.099 4.254 4.350 0.005 0.000 0.196 278 E C 1.949 178.651 176.600 0.170 0.000 0.990 278 E CA 0.097 56.561 56.400 0.107 0.000 0.886 278 E CB 0.075 29.832 29.700 0.095 0.000 0.866 278 E HN 0.598 nan 8.360 nan 0.000 0.493 279 Y N 1.880 122.204 120.300 0.040 0.000 2.314 279 Y HA -0.121 4.432 4.550 0.005 0.000 0.293 279 Y C 1.985 177.899 175.900 0.022 0.000 1.129 279 Y CA 1.784 59.917 58.100 0.056 0.000 1.201 279 Y CB -0.131 38.365 38.460 0.061 0.000 0.999 279 Y HN 0.113 nan 8.280 nan 0.000 0.541 280 E N 1.656 121.890 120.200 0.056 0.000 2.000 280 E HA -0.227 4.126 4.350 0.005 0.000 0.199 280 E C 1.044 177.590 176.600 -0.090 0.000 1.011 280 E CA 2.034 58.400 56.400 -0.057 0.000 0.836 280 E CB -0.609 29.088 29.700 -0.005 0.000 0.778 280 E HN 0.451 nan 8.360 nan 0.000 0.462 281 K N 0.256 120.636 120.400 -0.032 0.000 3.414 281 K HA 0.027 4.350 4.320 0.005 0.000 0.297 281 K C 0.542 177.120 176.600 -0.036 0.000 0.885 281 K CA 0.190 56.456 56.287 -0.035 0.000 1.051 281 K CB 0.150 32.649 32.500 -0.002 0.000 1.158 281 K HN -0.001 nan 8.250 nan 0.000 0.365 282 R N 0.944 121.380 120.500 -0.106 0.000 4.999 282 R HA -0.013 4.330 4.340 0.005 0.000 0.115 282 R C 1.588 177.664 176.300 -0.374 0.000 1.404 282 R CA 0.772 56.806 56.100 -0.109 0.000 0.925 282 R CB -0.659 29.649 30.300 0.013 0.000 1.282 282 R HN 0.472 nan 8.270 nan 0.000 0.405 283 E N 1.783 121.575 120.200 -0.680 0.000 2.331 283 E HA -0.116 4.237 4.350 0.005 0.000 0.199 283 E C 1.079 177.132 176.600 -0.911 0.000 1.008 283 E CA 0.824 56.325 56.400 -1.499 0.000 0.843 283 E CB -0.016 28.956 29.700 -1.214 0.000 0.761 283 E HN -0.078 nan 8.360 nan 0.000 0.507 284 K N 0.540 120.655 120.400 -0.474 0.000 2.555 284 K HA 0.023 4.346 4.320 0.005 0.000 0.193 284 K C 1.096 177.570 176.600 -0.210 0.000 1.032 284 K CA 0.824 56.941 56.287 -0.283 0.000 1.004 284 K CB 0.856 33.244 32.500 -0.187 0.000 0.804 284 K HN 0.370 nan 8.250 nan 0.000 0.496 285 V N -0.588 119.183 119.914 -0.238 0.000 3.265 285 V HA 0.183 4.306 4.120 0.005 0.000 0.346 285 V C 0.081 176.176 176.094 0.002 0.000 1.447 285 V CA -0.655 61.589 62.300 -0.093 0.000 1.179 285 V CB -0.462 31.331 31.823 -0.050 0.000 1.103 285 V HN -0.006 nan 8.190 nan 0.000 0.530 286 Y N 1.020 121.280 120.300 -0.068 0.000 2.805 286 Y HA 0.136 4.689 4.550 0.005 0.000 0.337 286 Y C 1.973 177.842 175.900 -0.052 0.000 1.252 286 Y CA 0.451 58.501 58.100 -0.083 0.000 1.515 286 Y CB 0.788 39.145 38.460 -0.170 0.000 1.305 286 Y HN 0.396 nan 8.280 nan 0.000 0.600 287 K N 1.986 122.473 120.400 0.144 0.000 2.360 287 K HA -0.091 4.232 4.320 0.005 0.000 0.201 287 K C 1.085 177.709 176.600 0.039 0.000 1.046 287 K CA 1.703 58.035 56.287 0.074 0.000 0.945 287 K CB -0.977 31.558 32.500 0.058 0.000 0.750 287 K HN 0.767 nan 8.250 nan 0.000 0.464 288 Q N -1.110 118.706 119.800 0.028 0.000 2.819 288 Q HA 0.573 4.916 4.340 0.005 0.000 0.392 288 Q C 0.634 176.647 176.000 0.021 0.000 1.088 288 Q CA -0.046 55.752 55.803 -0.009 0.000 1.062 288 Q CB -1.200 27.488 28.738 -0.082 0.000 1.369 288 Q HN 1.086 nan 8.270 nan 0.000 0.434 289 F N 0.957 120.926 119.950 0.032 0.000 2.777 289 F HA 0.375 4.905 4.527 0.005 0.000 0.291 289 F C 0.900 176.700 175.800 -0.000 0.000 1.187 289 F CA -0.670 57.341 58.000 0.019 0.000 1.406 289 F CB -0.179 38.823 39.000 0.004 0.000 0.982 289 F HN 0.509 nan 8.300 nan 0.000 0.509 290 L N -0.143 121.078 121.223 -0.004 0.000 2.798 290 L HA 0.280 4.623 4.340 0.005 0.000 0.254 290 L C 1.561 178.424 176.870 -0.012 0.000 1.176 290 L CA 0.611 55.444 54.840 -0.011 0.000 0.991 290 L CB -2.830 39.220 42.059 -0.015 0.000 1.225 290 L HN 0.746 nan 8.230 nan 0.000 0.420 291 R N 0.378 120.874 120.500 -0.006 0.000 3.835 291 R HA -0.274 4.069 4.340 0.005 0.000 0.258 291 R C 1.121 177.423 176.300 0.003 0.000 0.513 291 R CA 1.953 58.054 56.100 0.001 0.000 1.067 291 R CB -2.209 28.093 30.300 0.003 0.000 0.903 291 R HN 0.807 nan 8.270 nan 0.000 0.594 292 A N 2.292 125.109 122.820 -0.004 0.000 2.476 292 A HA 0.667 4.990 4.320 0.005 0.000 0.275 292 A C 1.187 178.761 177.584 -0.017 0.000 1.133 292 A CA 1.716 53.748 52.037 -0.009 0.000 0.797 292 A CB -0.724 18.261 19.000 -0.026 0.000 1.081 292 A HN 2.523 nan 8.150 nan 0.000 0.510 293 R N 2.406 122.897 120.500 -0.016 0.000 2.610 293 R HA 0.396 4.739 4.340 0.005 0.000 0.174 293 R C 0.406 176.683 176.300 -0.038 0.000 1.305 293 R CA 0.177 56.259 56.100 -0.030 0.000 1.130 293 R CB -0.720 29.555 30.300 -0.042 0.000 1.433 293 R HN 1.812 nan 8.270 nan 0.000 0.735 294 G N 0.324 109.113 108.800 -0.018 0.000 3.452 294 G HA2 0.528 4.491 3.960 0.005 0.000 0.258 294 G HA3 0.528 4.491 3.960 0.005 0.000 0.258 294 G C 0.617 175.511 174.900 -0.011 0.000 1.305 294 G CA 0.875 45.968 45.100 -0.011 0.000 1.514 294 G HN 1.468 nan 8.290 nan 0.000 0.593 295 I N -0.707 119.845 120.570 -0.029 0.000 2.428 295 I HA 1.016 5.189 4.170 0.005 0.000 0.296 295 I C 0.598 176.710 176.117 -0.009 0.000 0.985 295 I CA -0.084 61.209 61.300 -0.012 0.000 1.260 295 I CB 0.628 38.618 38.000 -0.016 0.000 1.389 295 I HN 0.520 nan 8.210 nan 0.000 0.484 306 I N -0.450 120.158 120.570 0.063 0.000 3.269 306 I HA 0.148 4.321 4.170 0.005 0.000 0.274 306 I C 0.831 176.957 176.117 0.015 0.000 1.013 306 I CA 0.960 62.287 61.300 0.045 0.000 1.966 306 I CB 0.307 38.348 38.000 0.068 0.000 1.717 306 I HN 0.501 nan 8.210 nan 0.000 0.421 307 V N 1.714 121.633 119.914 0.009 0.000 3.559 307 V HA -0.053 4.070 4.120 0.005 0.000 0.272 307 V C 2.186 178.254 176.094 -0.043 0.000 1.235 307 V CA 1.430 63.719 62.300 -0.019 0.000 1.192 307 V CB -1.808 29.996 31.823 -0.031 0.000 0.930 307 V HN 0.695 nan 8.190 nan 0.000 0.492 308 M N 1.093 120.665 119.600 -0.046 0.000 2.192 308 M HA -0.263 4.220 4.480 0.005 0.000 0.256 308 M C 2.229 178.474 176.300 -0.092 0.000 1.076 308 M CA 2.433 57.677 55.300 -0.092 0.000 1.075 308 M CB -0.423 32.137 32.600 -0.066 0.000 1.368 308 M HN 0.576 nan 8.290 nan 0.000 0.406 309 A N 0.618 123.409 122.820 -0.048 0.000 1.915 309 A HA -0.207 4.117 4.320 0.005 0.000 0.220 309 A C 1.605 179.171 177.584 -0.029 0.000 1.198 309 A CA 2.077 54.097 52.037 -0.029 0.000 0.647 309 A CB -1.841 17.149 19.000 -0.016 0.000 0.825 309 A HN 0.776 nan 8.150 nan 0.000 0.456 310 S N 0.580 116.257 115.700 -0.039 0.000 3.205 310 S HA 0.368 4.841 4.470 0.005 0.000 0.381 310 S C 0.700 175.296 174.600 -0.007 0.000 1.122 310 S CA 0.192 58.379 58.200 -0.022 0.000 1.485 310 S CB -1.051 62.130 63.200 -0.031 0.000 1.058 310 S HN 1.210 nan 8.310 nan 0.000 0.570 311 G N 1.438 110.261 108.800 0.039 0.000 2.367 311 G HA2 0.659 4.622 3.960 0.005 0.000 0.280 311 G HA3 0.659 4.622 3.960 0.005 0.000 0.280 311 G C 0.292 175.287 174.900 0.158 0.000 1.175 311 G CA 0.775 45.936 45.100 0.101 0.000 1.001 311 G HN 2.213 nan 8.290 nan 0.000 0.437 317 Y N 1.020 121.342 120.300 0.036 0.000 4.538 317 Y HA -0.206 4.347 4.550 0.005 0.000 0.225 317 Y C -0.459 175.475 175.900 0.057 0.000 1.074 317 Y CA 1.354 59.479 58.100 0.042 0.000 1.942 317 Y CB -0.850 37.631 38.460 0.034 0.000 1.618 317 Y HN 0.385 nan 8.280 nan 0.000 0.642 318 E N 0.353 120.664 120.200 0.185 0.000 2.035 318 E HA 0.681 5.034 4.350 0.005 0.000 0.271 318 E C 0.736 177.429 176.600 0.155 0.000 0.953 318 E CA 0.562 57.063 56.400 0.168 0.000 0.777 318 E CB 0.827 30.609 29.700 0.136 0.000 1.104 318 E HN 0.372 nan 8.360 nan 0.000 0.408 319 A N 2.497 125.421 122.820 0.174 0.000 2.557 319 A HA -0.105 4.218 4.320 0.005 0.000 0.183 319 A C 1.134 178.862 177.584 0.241 0.000 1.851 319 A CA -0.178 51.991 52.037 0.221 0.000 1.521 319 A CB -0.736 18.350 19.000 0.143 0.000 1.343 319 A HN 0.393 nan 8.150 nan 0.000 0.335 320 L N 0.961 122.273 121.223 0.148 0.000 2.351 320 L HA 0.002 4.345 4.340 0.005 0.000 0.220 320 L C 2.070 179.009 176.870 0.114 0.000 1.127 320 L CA 2.621 57.525 54.840 0.106 0.000 0.786 320 L CB -0.334 41.767 42.059 0.069 0.000 0.914 320 L HN 0.619 nan 8.230 nan 0.000 0.443 321 R N -2.102 118.490 120.500 0.153 0.000 2.302 321 R HA 0.185 4.528 4.340 0.005 0.000 0.187 321 R C 2.044 178.456 176.300 0.186 0.000 0.904 321 R CA 0.745 56.928 56.100 0.137 0.000 1.105 321 R CB -0.273 30.099 30.300 0.120 0.000 1.239 321 R HN 0.180 nan 8.270 nan 0.000 0.620 322 A N 0.233 123.186 122.820 0.222 0.000 2.076 322 A HA -0.179 4.144 4.320 0.005 0.000 0.220 322 A C 1.488 179.321 177.584 0.415 0.000 1.160 322 A CA 1.392 53.587 52.037 0.262 0.000 0.653 322 A CB -0.534 18.614 19.000 0.246 0.000 0.801 322 A HN 0.699 nan 8.150 nan 0.000 0.455 323 W N -0.617 120.795 121.300 0.187 0.000 3.178 323 W HA 0.202 4.865 4.660 0.005 0.000 0.241 323 W C 1.729 178.346 176.519 0.163 0.000 1.122 323 W CA 0.572 58.045 57.345 0.213 0.000 1.595 323 W CB -0.235 29.278 29.460 0.089 0.000 0.918 323 W HN 0.368 nan 8.180 nan 0.000 0.700 324 E N 0.316 120.544 120.200 0.046 0.000 2.209 324 E HA -0.242 4.111 4.350 0.005 0.000 0.196 324 E C 1.835 178.433 176.600 -0.003 0.000 0.993 324 E CA 1.417 57.746 56.400 -0.120 0.000 0.819 324 E CB 0.002 29.667 29.700 -0.059 0.000 0.745 324 E HN 0.084 nan 8.360 nan 0.000 0.477 325 E N -0.001 120.259 120.200 0.099 0.000 2.086 325 E HA -0.027 4.326 4.350 0.005 0.000 0.190 325 E C 1.537 178.251 176.600 0.189 0.000 0.975 325 E CA 0.794 57.262 56.400 0.115 0.000 0.813 325 E CB -0.006 29.769 29.700 0.125 0.000 0.768 325 E HN 0.269 nan 8.360 nan 0.000 0.457 326 A N 0.924 123.936 122.820 0.320 0.000 2.263 326 A HA -0.081 4.242 4.320 0.005 0.000 0.205 326 A C 1.864 179.739 177.584 0.484 0.000 1.226 326 A CA 0.755 53.100 52.037 0.513 0.000 0.810 326 A CB -0.326 19.103 19.000 0.714 0.000 0.784 326 A HN 0.070 nan 8.150 nan 0.000 0.486 327 R N -1.501 119.130 120.500 0.219 0.000 2.493 327 R HA 0.092 4.435 4.340 0.005 0.000 0.177 327 R C 2.248 178.631 176.300 0.139 0.000 0.861 327 R CA 0.152 56.335 56.100 0.138 0.000 1.083 327 R CB -0.199 30.063 30.300 -0.064 0.000 1.328 327 R HN 0.351 nan 8.270 nan 0.000 0.615 328 R N 1.998 122.551 120.500 0.088 0.000 2.113 328 R HA -0.176 4.167 4.340 0.005 0.000 0.244 328 R C 2.012 178.354 176.300 0.071 0.000 1.142 328 R CA 2.460 58.586 56.100 0.043 0.000 0.953 328 R CB -0.767 29.507 30.300 -0.043 0.000 0.860 328 R HN 0.356 nan 8.270 nan 0.000 0.438 329 I N 0.158 120.763 120.570 0.057 0.000 2.315 329 I HA -0.158 4.015 4.170 0.005 0.000 0.251 329 I C 2.433 178.545 176.117 -0.007 0.000 1.125 329 I CA 1.482 62.798 61.300 0.026 0.000 1.392 329 I CB -1.188 36.831 38.000 0.031 0.000 1.065 329 I HN 0.186 nan 8.210 nan 0.000 0.424 330 A N 0.361 123.177 122.820 -0.006 0.000 1.844 330 A HA 0.044 4.367 4.320 0.005 0.000 0.212 330 A C 2.257 179.853 177.584 0.020 0.000 1.221 330 A CA 0.985 52.992 52.037 -0.050 0.000 0.607 330 A CB -1.400 17.555 19.000 -0.074 0.000 0.878 330 A HN 0.386 nan 8.150 nan 0.000 0.451 331 F N 1.288 121.242 119.950 0.007 0.000 2.115 331 F HA -0.271 4.259 4.527 0.005 0.000 0.300 331 F C 1.291 177.093 175.800 0.003 0.000 1.092 331 F CA 2.108 60.130 58.000 0.037 0.000 1.245 331 F CB -0.135 38.948 39.000 0.139 0.000 0.995 331 F HN 0.285 nan 8.300 nan 0.000 0.481 332 N N -0.429 118.396 118.700 0.209 0.000 2.362 332 N HA 0.015 4.758 4.740 0.005 0.000 0.204 332 N C 0.077 175.610 175.510 0.040 0.000 1.166 332 N CA 0.084 53.197 53.050 0.105 0.000 0.831 332 N CB 0.083 38.602 38.487 0.052 0.000 1.008 332 N HN -0.011 nan 8.380 nan 0.000 0.472 333 S N 0.536 116.245 115.700 0.014 0.000 2.558 333 S HA -0.029 4.444 4.470 0.005 0.000 0.287 333 S C 1.227 175.821 174.600 -0.010 0.000 1.321 333 S CA 0.131 58.322 58.200 -0.016 0.000 1.048 333 S CB 0.705 63.880 63.200 -0.043 0.000 0.844 333 S HN 0.248 nan 8.310 nan 0.000 0.512 334 K N 2.982 123.375 120.400 -0.012 0.000 2.186 334 K HA 0.067 4.390 4.320 0.005 0.000 0.202 334 K C 1.913 178.507 176.600 -0.010 0.000 1.052 334 K CA 0.570 56.852 56.287 -0.008 0.000 0.965 334 K CB -0.118 32.377 32.500 -0.007 0.000 0.746 334 K HN 0.508 nan 8.250 nan 0.000 0.457 335 N N 1.638 120.329 118.700 -0.015 0.000 2.104 335 N HA -0.155 4.588 4.740 0.005 0.000 0.190 335 N C 1.411 176.911 175.510 -0.016 0.000 1.024 335 N CA 1.314 54.357 53.050 -0.013 0.000 0.853 335 N CB 0.043 38.520 38.487 -0.016 0.000 1.008 335 N HN 0.245 nan 8.380 nan 0.000 0.424 336 K N 0.674 121.059 120.400 -0.026 0.000 2.057 336 K HA -0.030 4.293 4.320 0.005 0.000 0.207 336 K C 1.974 178.556 176.600 -0.029 0.000 1.049 336 K CA 0.800 57.065 56.287 -0.036 0.000 0.931 336 K CB -0.016 32.452 32.500 -0.053 0.000 0.714 336 K HN 0.123 nan 8.250 nan 0.000 0.440 337 I N 1.009 121.568 120.570 -0.017 0.000 2.361 337 I HA -0.204 3.969 4.170 0.005 0.000 0.251 337 I C 2.322 178.435 176.117 -0.007 0.000 1.133 337 I CA 1.417 62.711 61.300 -0.010 0.000 1.413 337 I CB -0.937 37.062 38.000 -0.001 0.000 1.073 337 I HN 0.188 nan 8.210 nan 0.000 0.424 338 R N 1.339 121.835 120.500 -0.006 0.000 2.080 338 R HA -0.135 4.208 4.340 0.005 0.000 0.222 338 R C 2.273 178.567 176.300 -0.009 0.000 1.107 338 R CA 0.984 57.084 56.100 -0.001 0.000 0.980 338 R CB 0.000 30.302 30.300 0.003 0.000 0.879 338 R HN 0.053 nan 8.270 nan 0.000 0.439 339 K N 0.699 121.089 120.400 -0.016 0.000 2.211 339 K HA -0.055 4.268 4.320 0.005 0.000 0.203 339 K C 1.736 178.305 176.600 -0.053 0.000 1.050 339 K CA 1.113 57.386 56.287 -0.024 0.000 0.945 339 K CB -0.294 32.196 32.500 -0.016 0.000 0.732 339 K HN 0.262 nan 8.250 nan 0.000 0.451 340 L N 0.140 121.329 121.223 -0.056 0.000 2.156 340 L HA -0.004 4.339 4.340 0.005 0.000 0.208 340 L C 2.579 179.396 176.870 -0.088 0.000 1.095 340 L CA 0.860 55.650 54.840 -0.084 0.000 0.770 340 L CB -0.198 41.817 42.059 -0.072 0.000 0.914 340 L HN 0.237 nan 8.230 nan 0.000 0.439 341 R N 0.297 120.768 120.500 -0.049 0.000 2.096 341 R HA -0.215 4.128 4.340 0.005 0.000 0.235 341 R C 2.036 178.321 176.300 -0.025 0.000 1.127 341 R CA 2.012 58.098 56.100 -0.023 0.000 0.968 341 R CB -0.071 30.243 30.300 0.024 0.000 0.861 341 R HN 0.630 nan 8.270 nan 0.000 0.440 342 E N 0.583 120.763 120.200 -0.033 0.000 2.230 342 E HA -0.123 4.230 4.350 0.005 0.000 0.192 342 E C 2.121 178.682 176.600 -0.065 0.000 0.987 342 E CA 0.971 57.350 56.400 -0.034 0.000 0.841 342 E CB -0.497 29.189 29.700 -0.024 0.000 0.783 342 E HN 0.566 nan 8.360 nan 0.000 0.481 343 I N -0.568 119.938 120.570 -0.106 0.000 2.394 343 I HA -0.184 3.989 4.170 0.005 0.000 0.251 343 I C 2.141 178.214 176.117 -0.073 0.000 1.136 343 I CA 0.878 62.080 61.300 -0.162 0.000 1.425 343 I CB -0.435 37.363 38.000 -0.336 0.000 1.079 343 I HN 0.023 nan 8.210 nan 0.000 0.425 344 L N 0.879 122.053 121.223 -0.082 0.000 1.982 344 L HA -0.035 4.308 4.340 0.005 0.000 0.206 344 L C 1.350 178.215 176.870 -0.009 0.000 1.078 344 L CA 0.986 55.791 54.840 -0.059 0.000 0.749 344 L CB -0.706 41.257 42.059 -0.159 0.000 0.894 344 L HN 0.140 nan 8.230 nan 0.000 0.436 345 E N 0.210 120.406 120.200 -0.006 0.000 1.800 345 E HA -0.049 4.304 4.350 0.005 0.000 0.262 345 E C 0.455 177.037 176.600 -0.030 0.000 1.219 345 E CA 0.206 56.613 56.400 0.012 0.000 1.051 345 E CB 0.045 29.767 29.700 0.038 0.000 1.074 345 E HN 0.254 nan 8.360 nan 0.000 0.433 346 R N 1.746 122.210 120.500 -0.059 0.000 1.621 346 R HA 0.026 4.370 4.340 0.005 0.000 0.034 346 R C -0.209 175.909 176.300 -0.304 0.000 0.812 346 R CA 0.310 56.307 56.100 -0.170 0.000 3.357 346 R CB -0.242 29.950 30.300 -0.180 0.000 0.828 346 R HN 0.369 nan 8.270 nan 0.000 0.567 347 H N 1.679 120.738 119.070 -0.019 0.000 2.785 347 H HA 0.320 4.879 4.556 0.005 0.000 0.268 347 H C 0.788 176.117 175.328 0.001 0.000 1.153 347 H CA 0.480 56.529 56.048 0.002 0.000 1.111 347 H CB 0.724 30.491 29.762 0.009 0.000 1.633 347 H HN 0.344 nan 8.280 nan 0.000 0.576 348 R N 0.876 121.420 120.500 0.073 0.000 2.153 348 R HA -0.137 4.206 4.340 0.005 0.000 0.252 348 R C 1.217 177.537 176.300 0.034 0.000 1.158 348 R CA 1.196 57.326 56.100 0.050 0.000 0.975 348 R CB -0.210 30.111 30.300 0.035 0.000 0.871 348 R HN -0.108 nan 8.270 nan 0.000 0.450 349 K N 1.049 121.468 120.400 0.031 0.000 2.551 349 K HA 0.064 4.387 4.320 0.005 0.000 0.192 349 K C -0.585 176.033 176.600 0.029 0.000 1.027 349 K CA 0.424 56.723 56.287 0.018 0.000 1.059 349 K CB 0.132 32.640 32.500 0.014 0.000 0.831 349 K HN 0.363 nan 8.250 nan 0.000 0.508 350 D N 0.656 121.090 120.400 0.056 0.000 2.575 350 D HA 0.175 4.818 4.640 0.005 0.000 0.236 350 D C -0.409 175.907 176.300 0.026 0.000 1.075 350 D CA -0.525 53.509 54.000 0.057 0.000 0.860 350 D CB 1.634 42.505 40.800 0.118 0.000 1.475 350 D HN -0.173 nan 8.370 nan 0.000 0.474 351 K N 0.790 121.190 120.400 0.001 0.000 2.401 351 K HA 0.392 4.715 4.320 0.005 0.000 0.278 351 K C 0.049 176.729 176.600 0.133 0.000 1.018 351 K CA -0.233 56.038 56.287 -0.026 0.000 0.981 351 K CB 0.810 33.305 32.500 -0.009 0.000 0.933 351 K HN 0.384 nan 8.250 nan 0.000 0.477 352 I N 1.104 121.835 120.570 0.268 0.000 2.802 352 I HA 0.465 4.638 4.170 0.005 0.000 0.298 352 I C -1.635 174.668 176.117 0.311 0.000 1.176 352 I CA -0.739 60.709 61.300 0.246 0.000 1.025 352 I CB 1.708 39.778 38.000 0.117 0.000 1.243 352 I HN 0.586 nan 8.210 nan 0.000 0.424 353 I N 7.428 128.075 120.570 0.128 0.000 2.468 353 I HA 0.410 4.583 4.170 0.005 0.000 0.285 353 I C -0.920 175.221 176.117 0.040 0.000 1.039 353 I CA -0.481 60.837 61.300 0.030 0.000 1.074 353 I CB 1.739 39.706 38.000 -0.054 0.000 1.228 353 I HN 0.454 nan 8.210 nan 0.000 0.436 354 I N 6.200 126.788 120.570 0.029 0.000 2.287 354 I HA 0.252 4.425 4.170 0.005 0.000 0.290 354 I C -0.220 175.935 176.117 0.065 0.000 1.069 354 I CA -0.250 61.071 61.300 0.035 0.000 1.237 354 I CB 0.273 38.265 38.000 -0.013 0.000 1.418 354 I HN 0.399 nan 8.210 nan 0.000 0.481 355 F N 5.831 125.754 119.950 -0.045 0.000 2.380 355 F HA 0.709 5.239 4.527 0.005 0.000 0.319 355 F C 0.387 176.183 175.800 -0.006 0.000 1.113 355 F CA 0.012 57.978 58.000 -0.057 0.000 1.056 355 F CB 1.655 40.603 39.000 -0.086 0.000 1.289 355 F HN 0.438 nan 8.300 nan 0.000 0.515 356 T N 2.649 116.536 114.554 -1.111 0.000 3.230 356 T HA 0.189 4.542 4.350 0.005 0.000 0.390 356 T C -0.226 173.941 174.700 -0.888 0.000 1.761 356 T CA -0.669 61.079 62.100 -0.587 0.000 1.129 356 T CB 1.081 69.886 68.868 -0.105 0.000 1.583 356 T HN 0.841 nan 8.240 nan 0.000 0.480 357 R N 1.463 121.684 120.500 -0.465 0.000 2.112 357 R HA 0.230 4.573 4.340 0.005 0.000 0.216 357 R C 0.614 176.686 176.300 -0.380 0.000 1.080 357 R CA 0.781 56.636 56.100 -0.408 0.000 0.996 357 R CB -0.145 30.048 30.300 -0.179 0.000 0.902 357 R HN 0.666 nan 8.270 nan 0.000 0.449 358 H N 1.469 120.174 119.070 -0.608 0.000 3.089 358 H HA 0.038 4.597 4.556 0.005 0.000 0.262 358 H C 0.773 175.902 175.328 -0.330 0.000 1.160 358 H CA -0.188 55.493 56.048 -0.611 0.000 1.482 358 H CB 0.457 29.551 29.762 -1.113 0.000 1.511 358 H HN 0.246 nan 8.280 nan 0.000 0.483 359 N N 3.349 122.010 118.700 -0.064 0.000 2.036 359 N HA -0.219 4.524 4.740 0.005 0.000 0.199 359 N C 1.227 176.742 175.510 0.009 0.000 1.036 359 N CA 1.542 54.571 53.050 -0.034 0.000 0.870 359 N CB 0.386 38.874 38.487 0.002 0.000 1.055 359 N HN 0.585 nan 8.380 nan 0.000 0.436 360 E N 0.915 121.108 120.200 -0.011 0.000 2.164 360 E HA -0.225 4.128 4.350 0.005 0.000 0.206 360 E C 1.956 178.613 176.600 0.095 0.000 1.032 360 E CA 0.654 57.096 56.400 0.070 0.000 0.832 360 E CB -0.761 28.908 29.700 -0.052 0.000 0.742 360 E HN 0.419 nan 8.360 nan 0.000 0.460 361 L N 0.890 122.134 121.223 0.034 0.000 2.095 361 L HA -0.072 4.271 4.340 0.005 0.000 0.204 361 L C 2.407 179.314 176.870 0.061 0.000 1.080 361 L CA 0.962 55.842 54.840 0.067 0.000 0.759 361 L CB -0.507 41.646 42.059 0.157 0.000 0.914 361 L HN -0.011 nan 8.230 nan 0.000 0.439 362 V N -0.459 119.478 119.914 0.039 0.000 2.287 362 V HA -0.384 3.739 4.120 0.005 0.000 0.248 362 V C 2.333 178.481 176.094 0.091 0.000 1.053 362 V CA 2.102 64.412 62.300 0.016 0.000 1.027 362 V CB -1.131 30.667 31.823 -0.041 0.000 0.646 362 V HN 0.480 nan 8.190 nan 0.000 0.447 363 Y N 1.329 121.601 120.300 -0.046 0.000 2.014 363 Y HA -0.405 4.148 4.550 0.005 0.000 0.272 363 Y C 3.037 178.927 175.900 -0.016 0.000 1.164 363 Y CA 2.348 60.426 58.100 -0.036 0.000 1.114 363 Y CB -0.123 38.313 38.460 -0.041 0.000 0.961 363 Y HN 0.098 nan 8.280 nan 0.000 0.489 364 R N 0.830 121.307 120.500 -0.038 0.000 2.094 364 R HA -0.235 4.108 4.340 0.005 0.000 0.239 364 R C 2.111 178.387 176.300 -0.040 0.000 1.137 364 R CA 2.514 58.533 56.100 -0.134 0.000 0.943 364 R CB -0.698 29.558 30.300 -0.073 0.000 0.850 364 R HN 0.566 nan 8.270 nan 0.000 0.433 365 I N 0.735 121.310 120.570 0.008 0.000 2.502 365 I HA -0.268 3.905 4.170 0.005 0.000 0.258 365 I C 2.480 178.629 176.117 0.053 0.000 1.172 365 I CA 1.135 62.446 61.300 0.018 0.000 1.430 365 I CB -0.310 37.690 38.000 -0.000 0.000 1.086 365 I HN 0.305 nan 8.210 nan 0.000 0.440 366 S N 0.981 116.715 115.700 0.056 0.000 2.303 366 S HA -0.101 4.372 4.470 0.005 0.000 0.207 366 S C 1.993 176.643 174.600 0.082 0.000 1.025 366 S CA 1.004 59.253 58.200 0.081 0.000 0.953 366 S CB 0.027 63.283 63.200 0.094 0.000 0.932 366 S HN 0.144 nan 8.310 nan 0.000 0.472 367 K N 1.139 121.549 120.400 0.016 0.000 2.113 367 K HA 0.031 4.354 4.320 0.005 0.000 0.208 367 K C 1.470 178.073 176.600 0.005 0.000 1.047 367 K CA 1.029 57.305 56.287 -0.019 0.000 0.928 367 K CB -0.694 31.725 32.500 -0.135 0.000 0.716 367 K HN 0.282 nan 8.250 nan 0.000 0.446 368 V N 0.706 120.632 119.914 0.020 0.000 3.570 368 V HA 0.079 4.202 4.120 0.005 0.000 0.293 368 V C -0.338 175.882 176.094 0.209 0.000 1.237 368 V CA 0.329 62.667 62.300 0.064 0.000 1.226 368 V CB -1.309 30.538 31.823 0.039 0.000 1.028 368 V HN 0.201 nan 8.190 nan 0.000 0.430 369 F N 0.272 120.224 119.950 0.003 0.000 2.689 369 F HA 0.242 4.772 4.527 0.005 0.000 0.314 369 F C -0.535 175.301 175.800 0.060 0.000 1.061 369 F CA -1.460 56.558 58.000 0.031 0.000 1.013 369 F CB 1.036 40.057 39.000 0.035 0.000 1.256 369 F HN -0.152 nan 8.300 nan 0.000 0.480 370 L N 4.515 125.643 121.223 -0.159 0.000 2.679 370 L HA 0.364 4.707 4.340 0.005 0.000 0.241 370 L C -0.612 176.582 176.870 0.540 0.000 1.441 370 L CA 0.518 55.429 54.840 0.118 0.000 1.181 370 L CB -1.656 40.386 42.059 -0.029 0.000 1.451 370 L HN 0.432 nan 8.230 nan 0.000 0.446 371 I N 2.251 123.149 120.570 0.547 0.000 2.447 371 I HA 0.614 4.787 4.170 0.005 0.000 0.287 371 I C -2.090 174.067 176.117 0.066 0.000 1.023 371 I CA -2.378 59.157 61.300 0.391 0.000 1.083 371 I CB 2.268 40.450 38.000 0.304 0.000 1.245 371 I HN 0.108 nan 8.210 nan 0.000 0.434 372 P HA 0.287 nan 4.420 nan 0.000 0.275 372 P C -1.330 175.909 177.300 -0.102 0.000 1.262 372 P CA -0.058 62.899 63.100 -0.238 0.000 0.834 372 P CB 0.461 31.917 31.700 -0.406 0.000 1.098 373 A N -0.529 122.230 122.820 -0.102 0.000 2.610 373 A HA 0.790 5.113 4.320 0.005 0.000 0.291 373 A C -1.593 175.940 177.584 -0.084 0.000 1.086 373 A CA -0.381 51.614 52.037 -0.070 0.000 0.677 373 A CB 0.987 19.967 19.000 -0.032 0.000 1.278 373 A HN 0.374 nan 8.150 nan 0.000 0.414 374 I N 1.217 121.741 120.570 -0.077 0.000 2.594 374 I HA 0.224 4.397 4.170 0.005 0.000 0.272 374 I C -0.173 175.906 176.117 -0.063 0.000 1.225 374 I CA 0.061 61.316 61.300 -0.075 0.000 1.084 374 I CB 1.760 39.713 38.000 -0.078 0.000 1.324 374 I HN 0.739 nan 8.210 nan 0.000 0.481 375 T N 2.081 116.588 114.554 -0.078 0.000 2.876 375 T HA 0.349 4.702 4.350 0.005 0.000 0.277 375 T C 1.501 176.171 174.700 -0.049 0.000 0.997 375 T CA -0.131 61.934 62.100 -0.059 0.000 0.966 375 T CB 0.759 69.540 68.868 -0.146 0.000 1.312 375 T HN 0.646 nan 8.240 nan 0.000 0.598 376 H N 0.629 119.659 119.070 -0.067 0.000 2.363 376 H HA 0.181 4.740 4.556 0.005 0.000 0.301 376 H C 0.701 175.998 175.328 -0.051 0.000 1.074 376 H CA 0.530 56.547 56.048 -0.051 0.000 1.354 376 H CB -0.214 29.520 29.762 -0.047 0.000 1.397 376 H HN 0.180 nan 8.280 nan 0.000 0.516 377 R N 2.386 122.461 120.500 -0.708 0.000 4.556 377 R HA 0.295 4.638 4.340 0.005 0.000 0.197 377 R C -0.492 175.653 176.300 -0.259 0.000 1.791 377 R CA 0.027 55.876 56.100 -0.419 0.000 1.526 377 R CB -0.912 29.090 30.300 -0.497 0.000 1.410 377 R HN 0.341 nan 8.270 nan 0.000 0.826 378 T N -1.255 113.199 114.554 -0.165 0.000 2.887 378 T HA 0.252 4.605 4.350 0.005 0.000 0.292 378 T C -0.180 174.476 174.700 -0.073 0.000 1.087 378 T CA -0.543 61.489 62.100 -0.114 0.000 1.009 378 T CB 2.405 71.213 68.868 -0.100 0.000 1.203 378 T HN 0.172 nan 8.240 nan 0.000 0.518 379 S N -0.062 115.603 115.700 -0.058 0.000 2.580 379 S HA 0.180 4.653 4.470 0.005 0.000 0.274 379 S C 1.396 175.976 174.600 -0.032 0.000 1.329 379 S CA -0.435 57.741 58.200 -0.040 0.000 1.036 379 S CB 0.598 63.778 63.200 -0.033 0.000 0.919 379 S HN 0.735 nan 8.310 nan 0.000 0.515 380 R N 1.457 121.944 120.500 -0.023 0.000 2.148 380 R HA -0.026 4.317 4.340 0.005 0.000 0.227 380 R C 1.387 177.678 176.300 -0.015 0.000 1.103 380 R CA 1.490 57.580 56.100 -0.017 0.000 0.983 380 R CB -0.107 30.187 30.300 -0.011 0.000 0.874 380 R HN 0.674 nan 8.270 nan 0.000 0.451 381 E N 0.352 120.543 120.200 -0.014 0.000 2.474 381 E HA -0.062 4.291 4.350 0.005 0.000 0.194 381 E C 1.039 177.632 176.600 -0.013 0.000 1.041 381 E CA 0.457 56.852 56.400 -0.010 0.000 0.874 381 E CB 0.284 29.980 29.700 -0.006 0.000 0.914 381 E HN 0.408 nan 8.360 nan 0.000 0.498 382 E N -0.492 119.695 120.200 -0.022 0.000 2.478 382 E HA -0.022 4.331 4.350 0.005 0.000 0.194 382 E C 1.738 178.316 176.600 -0.036 0.000 1.045 382 E CA 0.059 56.442 56.400 -0.029 0.000 0.868 382 E CB 0.294 29.971 29.700 -0.039 0.000 0.885 382 E HN 0.060 nan 8.360 nan 0.000 0.505 383 R N 0.081 120.561 120.500 -0.032 0.000 2.040 383 R HA 0.013 4.356 4.340 0.005 0.000 0.209 383 R C 1.948 178.234 176.300 -0.023 0.000 1.281 383 R CA 0.466 56.544 56.100 -0.037 0.000 1.064 383 R CB 0.123 30.403 30.300 -0.035 0.000 0.950 383 R HN -0.002 nan 8.270 nan 0.000 0.462 384 E N 1.155 121.347 120.200 -0.013 0.000 2.169 384 E HA -0.307 4.046 4.350 0.005 0.000 0.202 384 E C 1.622 178.228 176.600 0.011 0.000 1.016 384 E CA 1.794 58.193 56.400 -0.001 0.000 0.817 384 E CB -0.144 29.558 29.700 0.002 0.000 0.736 384 E HN 0.569 nan 8.360 nan 0.000 0.462 385 E N 0.734 120.939 120.200 0.009 0.000 2.076 385 E HA -0.112 4.241 4.350 0.005 0.000 0.190 385 E C 2.300 178.919 176.600 0.032 0.000 0.979 385 E CA 0.459 56.873 56.400 0.023 0.000 0.807 385 E CB -0.049 29.661 29.700 0.017 0.000 0.761 385 E HN 0.226 nan 8.360 nan 0.000 0.454 386 I N 1.236 121.808 120.570 0.003 0.000 2.315 386 I HA -0.252 3.921 4.170 0.005 0.000 0.248 386 I C 2.456 178.594 176.117 0.035 0.000 1.117 386 I CA 0.633 61.927 61.300 -0.010 0.000 1.404 386 I CB -0.191 37.765 38.000 -0.074 0.000 1.071 386 I HN 0.203 nan 8.210 nan 0.000 0.419 387 L N 0.174 121.403 121.223 0.010 0.000 1.955 387 L HA -0.225 4.118 4.340 0.005 0.000 0.213 387 L C 2.575 179.511 176.870 0.110 0.000 1.072 387 L CA 1.477 56.330 54.840 0.021 0.000 0.755 387 L CB -0.826 41.230 42.059 -0.006 0.000 0.888 387 L HN 0.222 nan 8.230 nan 0.000 0.432 388 E N 0.356 120.608 120.200 0.086 0.000 2.265 388 E HA -0.137 4.216 4.350 0.005 0.000 0.196 388 E C 1.745 178.427 176.600 0.137 0.000 0.996 388 E CA 1.066 57.527 56.400 0.101 0.000 0.832 388 E CB -0.184 29.557 29.700 0.068 0.000 0.756 388 E HN 0.518 nan 8.360 nan 0.000 0.491 389 G N -0.963 107.931 108.800 0.157 0.000 3.379 389 G HA2 0.075 4.038 3.960 0.005 0.000 0.253 389 G HA3 0.075 4.038 3.960 0.005 0.000 0.253 389 G C 0.608 175.705 174.900 0.329 0.000 1.262 389 G CA -0.196 45.031 45.100 0.211 0.000 0.959 389 G HN 0.198 nan 8.290 nan 0.000 0.524 390 F N -0.389 119.626 119.950 0.109 0.000 2.706 390 F HA 0.182 4.712 4.527 0.005 0.000 0.370 390 F C 2.178 178.025 175.800 0.078 0.000 0.828 390 F CA 0.031 58.100 58.000 0.116 0.000 1.028 390 F CB 0.073 39.117 39.000 0.073 0.000 0.981 390 F HN 0.084 nan 8.300 nan 0.000 0.617 391 R N -0.072 120.634 120.500 0.343 0.000 2.046 391 R HA 0.108 4.451 4.340 0.005 0.000 0.223 391 R C 1.473 177.833 176.300 0.100 0.000 1.179 391 R CA 1.843 58.077 56.100 0.223 0.000 0.952 391 R CB -1.430 28.980 30.300 0.183 0.000 0.843 391 R HN 0.182 nan 8.270 nan 0.000 0.439 392 T N 0.279 114.885 114.554 0.087 0.000 2.851 392 T HA 0.113 4.466 4.350 0.005 0.000 0.262 392 T C 1.439 176.162 174.700 0.037 0.000 1.043 392 T CA 0.720 62.851 62.100 0.052 0.000 1.140 392 T CB -0.415 68.482 68.868 0.049 0.000 0.872 392 T HN 0.494 nan 8.240 nan 0.000 0.446 393 G N 2.110 110.942 108.800 0.054 0.000 2.546 393 G HA2 0.462 4.425 3.960 0.005 0.000 0.239 393 G HA3 0.462 4.425 3.960 0.005 0.000 0.239 393 G C -0.313 174.589 174.900 0.003 0.000 1.476 393 G CA -0.763 44.361 45.100 0.039 0.000 1.064 393 G HN 0.481 nan 8.290 nan 0.000 0.561 394 R N -1.589 118.906 120.500 -0.009 0.000 2.810 394 R HA 0.255 4.598 4.340 0.005 0.000 0.280 394 R C -2.204 174.058 176.300 -0.063 0.000 1.517 394 R CA -0.793 55.259 56.100 -0.079 0.000 1.063 394 R CB -0.087 30.154 30.300 -0.099 0.000 1.275 394 R HN 0.326 nan 8.270 nan 0.000 0.464 395 F N 4.185 124.055 119.950 -0.133 0.000 2.627 395 F HA 0.379 4.909 4.527 0.005 0.000 0.329 395 F C 1.169 176.930 175.800 -0.065 0.000 1.378 395 F CA -0.993 56.995 58.000 -0.020 0.000 1.134 395 F CB 0.167 39.230 39.000 0.106 0.000 1.229 395 F HN 0.659 nan 8.300 nan 0.000 0.537 396 R N 0.932 121.432 120.500 0.000 0.000 2.547 396 R HA -0.313 4.030 4.340 0.005 0.000 0.238 396 R C 0.545 176.876 176.300 0.051 0.000 0.765 396 R CA 2.262 58.347 56.100 -0.026 0.000 0.190 396 R CB -1.325 29.026 30.300 0.085 0.000 0.584 396 R HN 0.425 nan 8.270 nan 0.000 0.225 397 A N 0.721 123.724 122.820 0.305 0.000 2.435 397 A HA 0.827 5.150 4.320 0.005 0.000 0.296 397 A C -0.793 177.026 177.584 0.391 0.000 1.147 397 A CA -0.552 51.731 52.037 0.411 0.000 0.775 397 A CB 1.479 20.570 19.000 0.152 0.000 1.340 397 A HN 0.469 nan 8.150 nan 0.000 0.427 398 I N -1.724 118.977 120.570 0.218 0.000 2.685 398 I HA 0.580 4.753 4.170 0.005 0.000 0.289 398 I C -0.955 175.138 176.117 -0.041 0.000 1.292 398 I CA -0.892 60.422 61.300 0.023 0.000 1.050 398 I CB 1.169 39.113 38.000 -0.093 0.000 1.301 398 I HN 0.501 nan 8.210 nan 0.000 0.425 399 V N 4.331 124.220 119.914 -0.042 0.000 2.834 399 V HA 0.739 4.862 4.120 0.005 0.000 0.301 399 V C 0.056 176.110 176.094 -0.067 0.000 1.066 399 V CA 0.538 62.810 62.300 -0.047 0.000 1.052 399 V CB 1.809 33.609 31.823 -0.038 0.000 1.021 399 V HN 0.967 nan 8.190 nan 0.000 0.480 400 S N 2.729 118.382 115.700 -0.078 0.000 2.570 400 S HA 0.416 4.889 4.470 0.005 0.000 0.270 400 S C 0.154 174.620 174.600 -0.223 0.000 1.149 400 S CA 0.171 58.320 58.200 -0.086 0.000 0.837 400 S CB 1.984 65.176 63.200 -0.014 0.000 1.124 400 S HN 1.004 nan 8.310 nan 0.000 0.465 401 S N 1.316 116.897 115.700 -0.199 0.000 2.539 401 S HA 0.428 4.901 4.470 0.005 0.000 0.221 401 S C -0.212 174.277 174.600 -0.185 0.000 0.987 401 S CA -0.062 57.929 58.200 -0.349 0.000 0.929 401 S CB -0.172 62.934 63.200 -0.156 0.000 0.832 401 S HN 0.650 nan 8.310 nan 0.000 0.492 402 Q N 1.147 121.006 119.800 0.100 0.000 2.345 402 Q HA 0.418 4.761 4.340 0.005 0.000 0.275 402 Q C -0.995 175.146 176.000 0.235 0.000 1.063 402 Q CA -0.874 55.069 55.803 0.233 0.000 0.819 402 Q CB 2.592 31.373 28.738 0.073 0.000 1.356 402 Q HN 0.283 nan 8.270 nan 0.000 0.418 403 V N 0.671 120.591 119.914 0.009 0.000 2.540 403 V HA 0.053 4.176 4.120 0.005 0.000 0.297 403 V C 0.312 176.363 176.094 -0.071 0.000 1.024 403 V CA -0.129 62.060 62.300 -0.186 0.000 1.105 403 V CB -0.107 31.568 31.823 -0.246 0.000 0.938 403 V HN 0.647 nan 8.190 nan 0.000 0.482 404 L N 5.173 126.348 121.223 -0.081 0.000 2.888 404 L HA 0.264 4.607 4.340 0.005 0.000 0.237 404 L C 1.224 178.055 176.870 -0.064 0.000 1.288 404 L CA 0.585 55.385 54.840 -0.068 0.000 1.110 404 L CB -1.127 40.875 42.059 -0.095 0.000 1.441 404 L HN 0.989 nan 8.230 nan 0.000 0.474 405 D N -0.690 119.675 120.400 -0.059 0.000 2.395 405 D HA -0.042 4.601 4.640 0.005 0.000 0.213 405 D C 0.099 176.385 176.300 -0.024 0.000 1.110 405 D CA -0.139 53.834 54.000 -0.045 0.000 0.835 405 D CB 0.484 41.251 40.800 -0.055 0.000 0.965 405 D HN 0.334 nan 8.370 nan 0.000 0.505 406 E N 1.485 121.674 120.200 -0.018 0.000 1.996 406 E HA 0.428 4.781 4.350 0.005 0.000 0.280 406 E C 0.925 177.522 176.600 -0.006 0.000 1.092 406 E CA -0.254 56.143 56.400 -0.006 0.000 0.862 406 E CB 0.840 30.541 29.700 0.002 0.000 1.066 406 E HN 0.356 nan 8.360 nan 0.000 0.396 407 G N 3.626 112.424 108.800 -0.003 0.000 2.625 407 G HA2 -0.336 3.627 3.960 0.005 0.000 0.311 407 G HA3 -0.336 3.627 3.960 0.005 0.000 0.311 407 G C 0.548 175.447 174.900 -0.002 0.000 1.324 407 G CA -0.052 45.047 45.100 -0.001 0.000 0.918 407 G HN 0.703 nan 8.290 nan 0.000 0.556 408 I N -2.823 117.747 120.570 0.001 0.000 5.919 408 I HA -0.347 3.826 4.170 0.005 0.000 0.050 408 I C 1.557 177.676 176.117 0.003 0.000 0.996 408 I CA 1.447 62.748 61.300 0.002 0.000 1.077 408 I CB -0.797 37.203 38.000 0.000 0.000 1.737 408 I HN 0.809 nan 8.210 nan 0.000 0.173 409 D N 0.895 121.297 120.400 0.004 0.000 2.269 409 D HA 0.038 4.681 4.640 0.005 0.000 0.208 409 D C 0.140 176.443 176.300 0.005 0.000 0.963 409 D CA 1.459 55.464 54.000 0.009 0.000 0.864 409 D CB 0.095 40.904 40.800 0.015 0.000 0.936 409 D HN 0.539 nan 8.370 nan 0.000 0.505 410 V N -0.162 119.748 119.914 -0.007 0.000 4.015 410 V HA -0.187 3.936 4.120 0.005 0.000 0.524 410 V C -2.305 173.780 176.094 -0.015 0.000 0.686 410 V CA -0.881 61.407 62.300 -0.020 0.000 2.034 410 V CB -1.606 30.204 31.823 -0.021 0.000 2.413 410 V HN 0.107 nan 8.190 nan 0.000 0.515 411 P HA 0.348 nan 4.420 nan 0.000 0.271 411 P C -0.411 176.892 177.300 0.005 0.000 1.238 411 P CA 0.769 63.857 63.100 -0.020 0.000 0.794 411 P CB 0.664 32.281 31.700 -0.138 0.000 0.959 412 D N -1.584 118.862 120.400 0.077 0.000 2.531 412 D HA 0.729 5.372 4.640 0.005 0.000 0.244 412 D C -1.423 174.980 176.300 0.173 0.000 1.090 412 D CA -0.985 53.065 54.000 0.083 0.000 0.989 412 D CB 1.689 42.536 40.800 0.079 0.000 1.433 412 D HN 0.541 nan 8.370 nan 0.000 0.492 413 A N 0.090 122.985 122.820 0.126 0.000 2.536 413 A HA 0.554 4.877 4.320 0.005 0.000 0.293 413 A C -0.640 176.994 177.584 0.083 0.000 1.119 413 A CA -0.731 51.404 52.037 0.163 0.000 0.654 413 A CB 1.081 20.196 19.000 0.191 0.000 1.291 413 A HN 0.600 nan 8.150 nan 0.000 0.439 414 N N -1.923 116.822 118.700 0.074 0.000 2.397 414 N HA 0.350 5.093 4.740 0.005 0.000 0.190 414 N C -0.611 174.910 175.510 0.019 0.000 1.099 414 N CA 0.785 53.863 53.050 0.047 0.000 0.876 414 N CB 0.885 39.404 38.487 0.053 0.000 1.143 414 N HN 0.430 nan 8.380 nan 0.000 0.468 415 V N -0.198 119.726 119.914 0.017 0.000 2.789 415 V HA 0.817 4.940 4.120 0.005 0.000 0.311 415 V C 0.137 176.240 176.094 0.015 0.000 1.073 415 V CA -0.903 61.380 62.300 -0.029 0.000 0.921 415 V CB 1.597 33.341 31.823 -0.132 0.000 1.009 415 V HN 0.094 nan 8.190 nan 0.000 0.426 416 G N 1.513 110.324 108.800 0.019 0.000 2.605 416 G HA2 0.751 4.714 3.960 0.005 0.000 0.296 416 G HA3 0.751 4.714 3.960 0.005 0.000 0.296 416 G C -1.803 173.150 174.900 0.088 0.000 1.304 416 G CA -0.733 44.380 45.100 0.022 0.000 0.941 416 G HN 0.643 nan 8.290 nan 0.000 0.475 417 V N 1.061 121.023 119.914 0.080 0.000 2.697 417 V HA 0.410 4.533 4.120 0.005 0.000 0.300 417 V C -0.578 175.588 176.094 0.120 0.000 1.115 417 V CA -0.452 61.913 62.300 0.107 0.000 0.912 417 V CB 1.478 33.334 31.823 0.054 0.000 1.024 417 V HN 0.695 nan 8.190 nan 0.000 0.431 418 I N 4.507 125.149 120.570 0.120 0.000 2.648 418 I HA 0.538 4.711 4.170 0.005 0.000 0.304 418 I C 0.074 176.237 176.117 0.077 0.000 1.009 418 I CA -0.679 60.717 61.300 0.161 0.000 1.114 418 I CB 1.942 40.032 38.000 0.150 0.000 1.293 418 I HN 0.427 nan 8.210 nan 0.000 0.449 419 M N 1.458 121.099 119.600 0.068 0.000 2.248 419 M HA 0.299 4.782 4.480 0.005 0.000 0.215 419 M C 0.891 177.029 176.300 -0.271 0.000 1.103 419 M CA 0.043 55.288 55.300 -0.091 0.000 1.154 419 M CB 0.518 33.097 32.600 -0.035 0.000 1.218 419 M HN 0.677 nan 8.290 nan 0.000 0.623 420 S N -1.021 114.292 115.700 -0.644 0.000 3.320 420 S HA 0.535 5.008 4.470 0.005 0.000 0.185 420 S C 0.706 174.844 174.600 -0.769 0.000 1.028 420 S CA 0.539 58.358 58.200 -0.634 0.000 1.641 420 S CB 0.322 63.207 63.200 -0.526 0.000 0.630 420 S HN 0.944 nan 8.310 nan 0.000 0.555 421 G N -0.423 107.946 108.800 -0.718 0.000 2.148 421 G HA2 -0.107 3.856 3.960 0.005 0.000 0.157 421 G HA3 -0.107 3.856 3.960 0.005 0.000 0.157 421 G C 0.495 175.401 174.900 0.011 0.000 1.012 421 G CA 0.884 45.905 45.100 -0.133 0.000 0.677 421 G HN 1.678 nan 8.290 nan 0.000 0.506 422 S N -2.673 112.995 115.700 -0.054 0.000 3.270 422 S HA 0.067 4.540 4.470 0.005 0.000 0.293 422 S C 1.564 176.217 174.600 0.088 0.000 1.278 422 S CA 2.487 60.714 58.200 0.045 0.000 1.038 422 S CB -1.105 62.171 63.200 0.127 0.000 1.218 422 S HN 2.635 nan 8.310 nan 0.000 0.659 423 G N -0.697 108.127 108.800 0.040 0.000 2.731 423 G HA2 0.610 4.573 3.960 0.005 0.000 0.309 423 G HA3 0.610 4.573 3.960 0.005 0.000 0.309 423 G C -0.811 174.107 174.900 0.030 0.000 1.273 423 G CA 0.384 45.527 45.100 0.070 0.000 0.798 423 G HN 0.906 nan 8.290 nan 0.000 0.509 424 S N -1.722 114.012 115.700 0.057 0.000 2.739 424 S HA 0.700 5.173 4.470 0.005 0.000 0.306 424 S C -0.045 174.605 174.600 0.084 0.000 1.115 424 S CA 0.273 58.504 58.200 0.051 0.000 0.985 424 S CB 1.485 64.716 63.200 0.051 0.000 1.133 424 S HN 1.733 nan 8.310 nan 0.000 0.541 425 A N 2.343 125.225 122.820 0.102 0.000 3.215 425 A HA 0.395 4.718 4.320 0.005 0.000 0.320 425 A C 1.242 178.868 177.584 0.070 0.000 1.084 425 A CA -0.510 51.612 52.037 0.142 0.000 0.969 425 A CB -0.243 18.929 19.000 0.286 0.000 1.064 425 A HN 0.889 nan 8.150 nan 0.000 0.513 426 R N 0.380 120.901 120.500 0.035 0.000 2.234 426 R HA -0.288 4.056 4.340 0.005 0.000 0.262 426 R C 1.269 177.552 176.300 -0.029 0.000 1.150 426 R CA 2.581 58.687 56.100 0.010 0.000 0.981 426 R CB -0.018 30.288 30.300 0.010 0.000 0.899 426 R HN 0.809 nan 8.270 nan 0.000 0.458 427 E N -1.030 119.101 120.200 -0.114 0.000 2.030 427 E HA -0.110 4.243 4.350 0.005 0.000 0.189 427 E C 1.767 178.264 176.600 -0.172 0.000 0.974 427 E CA 0.843 57.117 56.400 -0.209 0.000 0.807 427 E CB -0.138 29.307 29.700 -0.424 0.000 0.771 427 E HN 0.324 nan 8.360 nan 0.000 0.451 428 Y N 0.938 121.198 120.300 -0.068 0.000 2.483 428 Y HA -0.109 4.444 4.550 0.005 0.000 0.291 428 Y C 1.891 177.680 175.900 -0.185 0.000 1.143 428 Y CA 0.468 58.455 58.100 -0.188 0.000 1.289 428 Y CB -0.479 37.837 38.460 -0.240 0.000 0.983 428 Y HN 0.086 nan 8.280 nan 0.000 0.556 429 I N -0.270 120.329 120.570 0.049 0.000 2.099 429 I HA -0.379 3.794 4.170 0.005 0.000 0.239 429 I C 2.663 178.764 176.117 -0.026 0.000 1.066 429 I CA 1.844 63.153 61.300 0.015 0.000 1.324 429 I CB -0.551 37.472 38.000 0.039 0.000 1.037 429 I HN 0.233 nan 8.210 nan 0.000 0.401 430 Q N 1.450 121.253 119.800 0.005 0.000 1.975 430 Q HA -0.275 4.068 4.340 0.005 0.000 0.205 430 Q C 2.435 178.401 176.000 -0.056 0.000 0.990 430 Q CA 1.837 57.651 55.803 0.018 0.000 0.845 430 Q CB -0.137 28.623 28.738 0.037 0.000 0.913 430 Q HN 0.326 nan 8.270 nan 0.000 0.420 431 R N 0.114 120.582 120.500 -0.052 0.000 2.154 431 R HA -0.220 4.123 4.340 0.005 0.000 0.236 431 R C 2.585 178.795 176.300 -0.150 0.000 1.121 431 R CA 2.097 58.153 56.100 -0.074 0.000 0.915 431 R CB -0.845 29.435 30.300 -0.033 0.000 0.856 431 R HN 0.470 nan 8.270 nan 0.000 0.431 432 L N 0.032 121.132 121.223 -0.206 0.000 2.129 432 L HA -0.177 4.166 4.340 0.005 0.000 0.212 432 L C 2.170 178.858 176.870 -0.304 0.000 1.087 432 L CA 1.814 56.503 54.840 -0.251 0.000 0.757 432 L CB -0.590 41.311 42.059 -0.264 0.000 0.896 432 L HN 0.443 nan 8.230 nan 0.000 0.434 433 G N -0.634 107.925 108.800 -0.403 0.000 2.402 433 G HA2 -0.231 3.732 3.960 0.005 0.000 0.216 433 G HA3 -0.231 3.732 3.960 0.005 0.000 0.216 433 G C 1.584 175.940 174.900 -0.907 0.000 1.162 433 G CA 0.475 45.018 45.100 -0.927 0.000 0.777 433 G HN 0.360 nan 8.290 nan 0.000 0.539 434 R N -0.205 120.074 120.500 -0.369 0.000 2.235 434 R HA 0.192 4.535 4.340 0.005 0.000 0.213 434 R C 2.386 178.627 176.300 -0.099 0.000 1.059 434 R CA 0.286 56.317 56.100 -0.114 0.000 0.997 434 R CB -0.210 30.097 30.300 0.011 0.000 0.884 434 R HN 0.398 nan 8.270 nan 0.000 0.462 435 I N 1.098 121.581 120.570 -0.145 0.000 2.202 435 I HA -0.181 3.992 4.170 0.005 0.000 0.242 435 I C 1.119 177.191 176.117 -0.074 0.000 1.091 435 I CA 0.648 61.893 61.300 -0.093 0.000 1.368 435 I CB -0.249 37.686 38.000 -0.107 0.000 1.058 435 I HN 0.038 nan 8.210 nan 0.000 0.410 436 L N 1.074 122.222 121.223 -0.125 0.000 2.498 436 L HA -0.035 4.308 4.340 0.005 0.000 0.293 436 L C 0.536 177.399 176.870 -0.011 0.000 1.271 436 L CA 0.640 55.436 54.840 -0.073 0.000 0.831 436 L CB -0.020 41.960 42.059 -0.131 0.000 1.091 436 L HN 0.308 nan 8.230 nan 0.000 0.535 437 R N 2.355 122.869 120.500 0.023 0.000 2.536 437 R HA 0.369 4.712 4.340 0.005 0.000 0.269 437 R C -2.825 173.504 176.300 0.049 0.000 1.113 437 R CA -1.343 54.783 56.100 0.044 0.000 0.948 437 R CB 2.273 32.598 30.300 0.042 0.000 1.237 437 R HN 0.255 nan 8.270 nan 0.000 0.441 438 P HA 0.073 nan 4.420 nan 0.000 0.274 438 P C -0.701 176.624 177.300 0.042 0.000 1.231 438 P CA -0.165 62.964 63.100 0.048 0.000 0.790 438 P CB 1.820 33.549 31.700 0.048 0.000 0.951 439 S N 1.066 116.790 115.700 0.040 0.000 2.607 439 S HA 0.154 4.627 4.470 0.005 0.000 0.272 439 S C 1.518 176.136 174.600 0.030 0.000 1.166 439 S CA -0.489 57.731 58.200 0.034 0.000 1.021 439 S CB 0.157 63.377 63.200 0.034 0.000 1.113 439 S HN 0.259 nan 8.310 nan 0.000 0.531 440 K N 0.517 120.932 120.400 0.025 0.000 2.026 440 K HA 0.030 4.353 4.320 0.005 0.000 0.208 440 K C 1.093 177.706 176.600 0.022 0.000 1.048 440 K CA 0.993 57.293 56.287 0.021 0.000 0.929 440 K CB -1.164 31.346 32.500 0.017 0.000 0.713 440 K HN 0.594 nan 8.250 nan 0.000 0.439 441 G N 1.540 110.354 108.800 0.023 0.000 2.329 441 G HA2 0.416 4.379 3.960 0.005 0.000 0.309 441 G HA3 0.416 4.379 3.960 0.005 0.000 0.309 441 G C -0.935 173.983 174.900 0.030 0.000 1.110 441 G CA -0.250 44.864 45.100 0.023 0.000 0.923 441 G HN 0.107 nan 8.290 nan 0.000 0.430 442 K N 1.932 122.348 120.400 0.027 0.000 4.260 442 K HA -0.096 4.227 4.320 0.005 0.000 0.975 442 K C 0.294 176.910 176.600 0.026 0.000 1.500 442 K CA -0.638 55.667 56.287 0.030 0.000 1.221 442 K CB -0.084 32.443 32.500 0.045 0.000 3.284 442 K HN 0.428 nan 8.250 nan 0.000 0.185 443 K N 1.786 122.196 120.400 0.018 0.000 2.020 443 K HA -0.126 4.197 4.320 0.005 0.000 0.212 443 K C 0.439 177.051 176.600 0.019 0.000 1.050 443 K CA 1.926 58.221 56.287 0.014 0.000 0.929 443 K CB -0.012 32.488 32.500 0.000 0.000 0.714 443 K HN 0.572 nan 8.250 nan 0.000 0.443 444 E N -2.500 117.711 120.200 0.018 0.000 2.435 444 E HA 0.547 4.901 4.350 0.005 0.000 0.272 444 E C -1.115 175.511 176.600 0.043 0.000 1.031 444 E CA -0.451 55.969 56.400 0.034 0.000 0.872 444 E CB 0.930 30.642 29.700 0.021 0.000 1.588 444 E HN 0.114 nan 8.360 nan 0.000 0.460 445 A N -0.001 122.860 122.820 0.068 0.000 2.275 445 A HA 0.724 5.047 4.320 0.005 0.000 0.282 445 A C -0.653 176.947 177.584 0.025 0.000 1.275 445 A CA -0.383 51.683 52.037 0.048 0.000 0.842 445 A CB 0.450 19.476 19.000 0.043 0.000 1.280 445 A HN 0.287 nan 8.150 nan 0.000 0.508 446 V N -0.020 119.874 119.914 -0.034 0.000 2.624 446 V HA 0.293 4.416 4.120 0.005 0.000 0.294 446 V C -0.702 175.273 176.094 -0.199 0.000 1.077 446 V CA -0.182 62.029 62.300 -0.150 0.000 0.905 446 V CB 1.143 32.806 31.823 -0.268 0.000 1.025 446 V HN 0.819 nan 8.190 nan 0.000 0.440 447 L N 5.203 126.327 121.223 -0.165 0.000 2.326 447 L HA 0.668 5.012 4.340 0.005 0.000 0.278 447 L C -1.294 175.433 176.870 -0.237 0.000 1.092 447 L CA -0.054 54.712 54.840 -0.124 0.000 0.810 447 L CB 0.909 42.915 42.059 -0.088 0.000 1.153 447 L HN 0.610 nan 8.230 nan 0.000 0.439 448 Y N 2.922 123.194 120.300 -0.046 0.000 2.429 448 Y HA 0.420 4.973 4.550 0.005 0.000 0.342 448 Y C -0.341 175.527 175.900 -0.055 0.000 1.004 448 Y CA -0.606 57.465 58.100 -0.048 0.000 1.075 448 Y CB 1.799 40.230 38.460 -0.048 0.000 1.214 448 Y HN 0.543 nan 8.280 nan 0.000 0.455 449 E N 3.961 124.195 120.200 0.058 0.000 2.402 449 E HA 0.362 4.715 4.350 0.005 0.000 0.244 449 E C -1.681 174.854 176.600 -0.108 0.000 0.945 449 E CA -0.431 55.954 56.400 -0.025 0.000 0.774 449 E CB 0.529 30.194 29.700 -0.059 0.000 1.296 449 E HN 0.629 nan 8.360 nan 0.000 0.414 450 L N 5.986 127.155 121.223 -0.090 0.000 2.477 450 L HA 0.291 4.634 4.340 0.005 0.000 0.272 450 L C -0.039 176.710 176.870 -0.200 0.000 1.157 450 L CA 0.157 54.914 54.840 -0.138 0.000 0.889 450 L CB -0.070 41.927 42.059 -0.103 0.000 1.158 450 L HN 0.588 nan 8.230 nan 0.000 0.473 451 I N 2.430 122.849 120.570 -0.251 0.000 2.418 451 I HA 0.179 4.352 4.170 0.005 0.000 0.287 451 I C 0.310 176.406 176.117 -0.034 0.000 1.008 451 I CA -0.216 60.969 61.300 -0.192 0.000 1.104 451 I CB 2.045 39.866 38.000 -0.299 0.000 1.264 451 I HN 0.500 nan 8.210 nan 0.000 0.438 452 S N 5.514 121.196 115.700 -0.030 0.000 2.548 452 S HA 0.363 4.836 4.470 0.005 0.000 0.277 452 S C 0.871 175.527 174.600 0.092 0.000 1.315 452 S CA -0.400 57.801 58.200 0.002 0.000 1.050 452 S CB 0.595 63.752 63.200 -0.072 0.000 0.918 452 S HN 0.660 nan 8.310 nan 0.000 0.497 453 R N 3.722 124.280 120.500 0.096 0.000 1.758 453 R HA 0.728 5.071 4.340 0.005 0.000 0.141 453 R C 1.335 177.687 176.300 0.086 0.000 2.075 453 R CA -0.110 56.070 56.100 0.134 0.000 1.687 453 R CB -0.851 29.532 30.300 0.138 0.000 1.239 453 R HN 0.754 nan 8.270 nan 0.000 0.477 454 G N -0.259 108.550 108.800 0.014 0.000 2.013 454 G HA2 0.232 4.195 3.960 0.005 0.000 0.076 454 G HA3 0.232 4.195 3.960 0.005 0.000 0.076 454 G C -0.963 173.952 174.900 0.025 0.000 1.053 454 G CA -0.257 44.876 45.100 0.054 0.000 1.230 454 G HN 0.811 nan 8.290 nan 0.000 0.431 455 T N -1.674 112.972 114.554 0.153 0.000 3.032 455 T HA 0.793 5.146 4.350 0.005 0.000 0.312 455 T C 0.971 175.785 174.700 0.190 0.000 1.078 455 T CA 1.221 63.418 62.100 0.162 0.000 1.028 455 T CB 1.206 70.139 68.868 0.108 0.000 1.091 455 T HN 2.492 nan 8.240 nan 0.000 0.457 456 G N 1.360 110.295 108.800 0.224 0.000 3.006 456 G HA2 0.035 3.998 3.960 0.005 0.000 0.195 456 G HA3 0.035 3.998 3.960 0.005 0.000 0.195 456 G C 0.073 175.041 174.900 0.113 0.000 1.034 456 G CA 0.585 45.773 45.100 0.147 0.000 0.807 456 G HN 1.392 nan 8.290 nan 0.000 0.469 457 E N -0.638 119.644 120.200 0.138 0.000 2.267 457 E HA -0.069 4.284 4.350 0.005 0.000 0.237 457 E C 1.007 177.623 176.600 0.028 0.000 1.170 457 E CA 0.347 56.726 56.400 -0.035 0.000 0.704 457 E CB -1.565 27.992 29.700 -0.238 0.000 1.234 457 E HN 1.436 nan 8.360 nan 0.000 0.397 458 V N -1.795 118.164 119.914 0.075 0.000 0.616 458 V HA -0.382 3.741 4.120 0.005 0.000 0.092 458 V C 0.784 176.954 176.094 0.127 0.000 1.625 458 V CA 1.694 64.031 62.300 0.062 0.000 3.325 458 V CB -0.862 30.916 31.823 -0.076 0.000 0.601 458 V HN 0.721 nan 8.190 nan 0.000 0.614 459 N N 2.788 121.615 118.700 0.211 0.000 2.416 459 N HA 0.451 5.194 4.740 0.005 0.000 0.271 459 N C -0.252 175.352 175.510 0.157 0.000 1.245 459 N CA 1.625 54.811 53.050 0.226 0.000 0.940 459 N CB 0.757 39.433 38.487 0.315 0.000 1.175 459 N HN 1.058 nan 8.380 nan 0.000 0.483 460 T N -0.028 114.602 114.554 0.128 0.000 2.661 460 T HA 0.727 5.080 4.350 0.005 0.000 0.305 460 T C -1.119 173.624 174.700 0.072 0.000 1.441 460 T CA -0.058 62.097 62.100 0.091 0.000 0.999 460 T CB 1.007 69.929 68.868 0.090 0.000 1.650 460 T HN 0.672 nan 8.240 nan 0.000 0.489 461 A N 0.000 122.837 122.820 0.029 0.000 2.254 461 A HA 0.000 4.323 4.320 0.005 0.000 0.244 461 A CA 0.000 52.047 52.037 0.017 0.000 0.836 461 A CB 0.000 19.025 19.000 0.041 0.000 0.831 461 A HN 0.000 nan 8.150 nan 0.000 0.486