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 2rg5_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVXXX XYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR XXXXXXXXXX XTRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.049 0.000 1.382 4 E CA 0.000 56.421 56.400 0.036 0.000 0.976 4 E CB 0.000 29.715 29.700 0.025 0.000 0.812 5 R N 1.625 122.165 120.500 0.066 0.000 3.127 5 R HA 0.246 4.062 4.340 -0.874 0.000 0.290 5 R C -1.877 174.471 176.300 0.080 0.000 1.089 5 R CA 0.295 56.456 56.100 0.100 0.000 1.188 5 R CB 0.094 30.466 30.300 0.119 0.000 1.175 5 R HN 0.296 nan 8.270 nan 0.000 0.550 6 P HA 0.352 nan 4.420 nan 0.000 0.306 6 P C -1.658 175.700 177.300 0.097 0.000 1.210 6 P CA -0.524 62.591 63.100 0.026 0.000 1.021 6 P CB 1.527 33.158 31.700 -0.115 0.000 1.435 7 T N -0.173 114.386 114.554 0.008 0.000 2.788 7 T HA 0.535 4.360 4.350 -0.874 0.000 0.296 7 T C -0.134 174.610 174.700 0.073 0.000 1.009 7 T CA -0.106 62.051 62.100 0.095 0.000 0.949 7 T CB -0.227 68.674 68.868 0.055 0.000 0.946 7 T HN 0.043 nan 8.240 nan 0.000 0.453 8 F N 2.765 122.735 119.950 0.033 0.000 2.370 8 F HA 0.573 4.574 4.527 -0.876 0.000 0.324 8 F C 0.330 176.227 175.800 0.161 0.000 1.116 8 F CA -0.801 57.227 58.000 0.047 0.000 1.123 8 F CB 0.730 39.726 39.000 -0.006 0.000 1.238 8 F HN 0.633 nan 8.300 nan 0.000 0.536 9 Y N -0.861 119.545 120.300 0.177 0.000 2.633 9 Y HA 0.783 4.809 4.550 -0.874 0.000 0.339 9 Y C -1.035 174.967 175.900 0.171 0.000 1.045 9 Y CA -1.902 56.279 58.100 0.135 0.000 1.098 9 Y CB 1.098 39.603 38.460 0.074 0.000 1.296 9 Y HN 0.501 nan 8.280 nan 0.000 0.494 10 R N 1.332 121.949 120.500 0.195 0.000 2.562 10 R HA 0.432 4.247 4.340 -0.874 0.000 0.298 10 R C -1.404 174.975 176.300 0.132 0.000 0.961 10 R CA -0.824 55.342 56.100 0.109 0.000 0.881 10 R CB 1.598 31.978 30.300 0.133 0.000 1.159 10 R HN 0.879 nan 8.270 nan 0.000 0.450 11 Q N 2.666 122.535 119.800 0.115 0.000 2.414 11 Q HA 0.099 3.914 4.340 -0.874 0.000 0.256 11 Q C -0.331 175.775 176.000 0.176 0.000 0.974 11 Q CA -0.285 55.601 55.803 0.138 0.000 0.723 11 Q CB 1.766 30.555 28.738 0.086 0.000 1.281 11 Q HN 0.695 nan 8.270 nan 0.000 0.470 12 E N 2.238 122.522 120.200 0.139 0.000 2.505 12 E HA -0.018 3.808 4.350 -0.874 0.000 0.197 12 E C -0.060 176.613 176.600 0.121 0.000 1.111 12 E CA 0.164 56.645 56.400 0.134 0.000 0.887 12 E CB -0.115 29.643 29.700 0.097 0.000 0.913 12 E HN 0.323 nan 8.360 nan 0.000 0.517 13 L N 2.012 123.292 121.223 0.095 0.000 2.380 13 L HA 0.151 3.966 4.340 -0.874 0.000 0.273 13 L C 1.210 178.106 176.870 0.043 0.000 1.138 13 L CA 0.356 55.217 54.840 0.034 0.000 0.832 13 L CB 0.026 42.066 42.059 -0.032 0.000 1.124 13 L HN 0.059 nan 8.230 nan 0.000 0.454 14 N N 1.369 120.092 118.700 0.037 0.000 2.434 14 N HA -0.229 3.986 4.740 -0.874 0.000 0.200 14 N C 0.504 176.056 175.510 0.071 0.000 1.661 14 N CA 1.786 54.873 53.050 0.061 0.000 3.337 14 N CB -0.431 38.158 38.487 0.170 0.000 1.482 14 N HN 0.615 nan 8.380 nan 0.000 1.111 15 K N -1.021 119.435 120.400 0.093 0.000 2.778 15 K HA 0.073 3.868 4.320 -0.874 0.000 0.159 15 K C 0.044 176.697 176.600 0.088 0.000 1.232 15 K CA 1.355 57.684 56.287 0.070 0.000 0.707 15 K CB -1.822 30.707 32.500 0.049 0.000 2.591 15 K HN 0.811 nan 8.250 nan 0.000 0.686 16 T N 0.011 114.654 114.554 0.149 0.000 2.912 16 T HA 0.749 4.575 4.350 -0.874 0.000 0.299 16 T C -1.009 173.854 174.700 0.272 0.000 1.052 16 T CA -0.378 61.818 62.100 0.160 0.000 0.996 16 T CB 1.001 69.942 68.868 0.121 0.000 1.070 16 T HN 0.429 nan 8.240 nan 0.000 0.465 17 I N 3.886 124.559 120.570 0.173 0.000 2.496 17 I HA 0.321 3.966 4.170 -0.874 0.000 0.285 17 I C -0.774 175.482 176.117 0.232 0.000 1.080 17 I CA -0.104 61.323 61.300 0.211 0.000 1.404 17 I CB 0.636 38.706 38.000 0.117 0.000 1.403 17 I HN 0.585 nan 8.210 nan 0.000 0.539 18 W N 5.652 127.010 121.300 0.097 0.000 2.475 18 W HA 0.441 4.576 4.660 -0.874 0.000 0.317 18 W C -0.121 176.437 176.519 0.065 0.000 1.046 18 W CA -0.636 56.806 57.345 0.161 0.000 1.215 18 W CB 1.129 30.652 29.460 0.104 0.000 1.335 18 W HN 0.324 nan 8.180 nan 0.000 0.471 19 E N 3.223 123.576 120.200 0.255 0.000 2.346 19 E HA 0.458 4.284 4.350 -0.874 0.000 0.239 19 E C -1.146 175.519 176.600 0.107 0.000 0.943 19 E CA -0.452 56.033 56.400 0.142 0.000 0.751 19 E CB 0.673 30.472 29.700 0.165 0.000 1.241 19 E HN 0.320 nan 8.360 nan 0.000 0.423 20 V N 1.162 121.032 119.914 -0.073 0.000 2.960 20 V HA 0.764 4.360 4.120 -0.874 0.000 0.315 20 V C -2.634 173.130 176.094 -0.551 0.000 1.087 20 V CA -2.885 59.252 62.300 -0.273 0.000 0.982 20 V CB 1.533 33.283 31.823 -0.122 0.000 1.039 20 V HN 0.418 nan 8.190 nan 0.000 0.437 21 P HA 0.172 nan 4.420 nan 0.000 0.269 21 P C 0.748 177.870 177.300 -0.298 0.000 1.217 21 P CA 0.195 62.705 63.100 -0.983 0.000 0.783 21 P CB 0.520 31.604 31.700 -1.028 0.000 0.898 22 E N 1.588 121.645 120.200 -0.238 0.000 2.049 22 E HA -0.279 3.547 4.350 -0.874 0.000 0.198 22 E C 1.942 178.446 176.600 -0.160 0.000 1.007 22 E CA 1.393 57.727 56.400 -0.111 0.000 0.809 22 E CB -0.214 29.406 29.700 -0.132 0.000 0.749 22 E HN 0.472 nan 8.360 nan 0.000 0.450 23 R N 0.413 120.703 120.500 -0.350 0.000 2.185 23 R HA -0.171 3.645 4.340 -0.874 0.000 0.247 23 R C 0.263 176.349 176.300 -0.356 0.000 1.159 23 R CA 1.098 56.943 56.100 -0.425 0.000 0.988 23 R CB -0.802 29.105 30.300 -0.655 0.000 0.871 23 R HN 0.142 nan 8.270 nan 0.000 0.458 24 Y N 2.362 122.667 120.300 0.009 0.000 2.504 24 Y HA 0.273 4.298 4.550 -0.874 0.000 0.351 24 Y C 0.363 176.388 175.900 0.208 0.000 0.988 24 Y CA -0.579 57.572 58.100 0.085 0.000 1.239 24 Y CB 0.479 38.968 38.460 0.049 0.000 1.128 24 Y HN 0.001 nan 8.280 nan 0.000 0.525 25 Q N 1.393 121.387 119.800 0.324 0.000 2.416 25 Q HA 0.341 4.157 4.340 -0.874 0.000 0.279 25 Q C 0.048 176.189 176.000 0.236 0.000 1.101 25 Q CA -1.056 54.900 55.803 0.255 0.000 0.830 25 Q CB 1.594 30.426 28.738 0.157 0.000 1.402 25 Q HN 0.822 nan 8.270 nan 0.000 0.445 26 N N -0.175 118.618 118.700 0.154 0.000 2.735 26 N HA -0.184 4.031 4.740 -0.874 0.000 0.248 26 N C -0.502 175.055 175.510 0.079 0.000 1.083 26 N CA -0.202 52.905 53.050 0.095 0.000 0.703 26 N CB -1.394 37.131 38.487 0.063 0.000 1.005 26 N HN 0.409 nan 8.380 nan 0.000 0.550 27 L N 0.786 122.055 121.223 0.077 0.000 2.628 27 L HA 0.053 3.868 4.340 -0.874 0.000 0.274 27 L C 0.796 177.601 176.870 -0.109 0.000 1.209 27 L CA 0.759 55.572 54.840 -0.045 0.000 0.930 27 L CB 0.470 42.445 42.059 -0.141 0.000 1.183 27 L HN 0.319 nan 8.230 nan 0.000 0.492 28 S N 6.054 121.680 115.700 -0.123 0.000 2.756 28 S HA 0.493 4.439 4.470 -0.874 0.000 0.303 28 S C -2.370 172.139 174.600 -0.152 0.000 1.135 28 S CA -1.453 56.679 58.200 -0.114 0.000 1.066 28 S CB 1.620 64.791 63.200 -0.048 0.000 1.008 28 S HN 0.364 nan 8.310 nan 0.000 0.482 29 P HA 0.184 nan 4.420 nan 0.000 0.265 29 P C -0.181 177.065 177.300 -0.089 0.000 1.187 29 P CA -0.050 62.944 63.100 -0.176 0.000 0.766 29 P CB 0.637 32.246 31.700 -0.152 0.000 0.820 36 G N 0.407 109.004 108.800 -0.339 0.000 2.442 36 G HA2 0.459 3.895 3.960 -0.874 0.000 0.296 36 G HA3 0.459 3.895 3.960 -0.874 0.000 0.296 36 G C -1.763 172.989 174.900 -0.247 0.000 1.564 36 G CA -0.372 44.564 45.100 -0.272 0.000 0.828 36 G HN 0.175 nan 8.290 nan 0.000 0.571 37 S N -0.924 114.701 115.700 -0.124 0.000 2.525 37 S HA 0.771 4.717 4.470 -0.874 0.000 0.290 37 S C -0.043 174.675 174.600 0.198 0.000 1.152 37 S CA -0.491 57.745 58.200 0.059 0.000 1.072 37 S CB 1.576 64.917 63.200 0.236 0.000 1.027 37 S HN 0.696 nan 8.310 nan 0.000 0.500 38 V N 2.669 122.690 119.914 0.179 0.000 2.769 38 V HA 0.561 4.157 4.120 -0.874 0.000 0.312 38 V C -0.467 175.698 176.094 0.117 0.000 1.061 38 V CA -0.630 61.789 62.300 0.197 0.000 0.931 38 V CB 1.760 33.610 31.823 0.045 0.000 1.010 38 V HN 0.972 nan 8.190 nan 0.000 0.433 39 C N 2.779 122.124 119.300 0.075 0.000 2.634 39 C HA 0.865 4.800 4.460 -0.874 0.000 0.313 39 C C 0.558 175.523 174.990 -0.041 0.000 1.198 39 C CA -0.837 58.097 59.018 -0.139 0.000 1.605 39 C CB 1.374 28.813 27.740 -0.501 0.000 2.196 39 C HN 1.019 nan 8.230 nan 0.000 0.486 40 A N 1.884 124.678 122.820 -0.042 0.000 2.316 40 A HA 0.901 4.696 4.320 -0.874 0.000 0.284 40 A C -0.097 177.503 177.584 0.026 0.000 1.115 40 A CA 0.102 52.145 52.037 0.010 0.000 0.812 40 A CB 0.526 19.536 19.000 0.017 0.000 1.064 40 A HN 1.611 nan 8.150 nan 0.000 0.489 41 A N 0.697 123.565 122.820 0.080 0.000 2.609 41 A HA 0.677 4.472 4.320 -0.874 0.000 0.291 41 A C -1.452 176.261 177.584 0.215 0.000 1.096 41 A CA -0.462 51.660 52.037 0.142 0.000 0.684 41 A CB 0.792 19.878 19.000 0.145 0.000 1.282 41 A HN 1.521 nan 8.150 nan 0.000 0.412 42 F N 1.701 121.719 119.950 0.114 0.000 2.375 42 F HA 0.464 4.468 4.527 -0.872 0.000 0.361 42 F C -0.098 175.781 175.800 0.132 0.000 1.117 42 F CA -0.618 57.445 58.000 0.104 0.000 1.037 42 F CB 0.923 39.959 39.000 0.060 0.000 1.192 42 F HN 0.584 nan 8.300 nan 0.000 0.452 43 D N 3.954 124.137 120.400 -0.362 0.000 2.383 43 D HA 0.028 4.144 4.640 -0.874 0.000 0.252 43 D C 1.235 177.242 176.300 -0.488 0.000 1.166 43 D CA 0.463 54.312 54.000 -0.252 0.000 0.879 43 D CB 1.675 42.391 40.800 -0.140 0.000 1.164 43 D HN 0.743 nan 8.370 nan 0.000 0.462 44 T N 1.598 116.061 114.554 -0.151 0.000 2.809 44 T HA -0.134 3.691 4.350 -0.874 0.000 0.260 44 T C 1.766 176.428 174.700 -0.062 0.000 1.039 44 T CA 1.027 63.142 62.100 0.025 0.000 1.141 44 T CB -0.179 68.730 68.868 0.067 0.000 0.869 44 T HN 0.461 nan 8.240 nan 0.000 0.437 45 K N 1.410 121.734 120.400 -0.127 0.000 2.218 45 K HA -0.122 3.674 4.320 -0.874 0.000 0.205 45 K C 1.119 177.671 176.600 -0.080 0.000 1.046 45 K CA 1.822 58.049 56.287 -0.101 0.000 0.933 45 K CB -0.209 32.215 32.500 -0.126 0.000 0.728 45 K HN 0.573 nan 8.250 nan 0.000 0.454 46 T N -2.624 111.857 114.554 -0.122 0.000 3.058 46 T HA 0.226 4.051 4.350 -0.874 0.000 0.278 46 T C 0.904 175.519 174.700 -0.141 0.000 0.974 46 T CA 0.024 62.066 62.100 -0.096 0.000 0.893 46 T CB 1.035 69.867 68.868 -0.060 0.000 1.138 46 T HN 0.317 nan 8.240 nan 0.000 0.529 47 G N 1.832 110.463 108.800 -0.282 0.000 2.180 47 G HA2 -0.263 3.172 3.960 -0.874 0.000 0.263 47 G HA3 -0.263 3.172 3.960 -0.874 0.000 0.263 47 G C -0.101 174.519 174.900 -0.467 0.000 0.989 47 G CA 0.217 45.122 45.100 -0.325 0.000 0.692 47 G HN 0.521 nan 8.290 nan 0.000 0.526 48 L N -0.171 120.787 121.223 -0.441 0.000 2.289 48 L HA 0.598 4.414 4.340 -0.874 0.000 0.285 48 L C 0.890 177.619 176.870 -0.236 0.000 1.049 48 L CA -0.887 53.826 54.840 -0.213 0.000 0.804 48 L CB 1.457 43.501 42.059 -0.026 0.000 1.195 48 L HN 0.223 nan 8.230 nan 0.000 0.428 49 R N 2.257 122.722 120.500 -0.059 0.000 2.491 49 R HA 0.505 4.321 4.340 -0.874 0.000 0.283 49 R C -0.604 175.743 176.300 0.077 0.000 1.072 49 R CA -0.116 56.011 56.100 0.045 0.000 1.048 49 R CB 0.649 31.017 30.300 0.114 0.000 0.983 49 R HN 0.535 nan 8.270 nan 0.000 0.450 50 V N 0.426 120.388 119.914 0.078 0.000 3.158 50 V HA 0.934 4.529 4.120 -0.874 0.000 0.311 50 V C -1.080 175.044 176.094 0.051 0.000 1.181 50 V CA -0.880 61.462 62.300 0.070 0.000 1.054 50 V CB 1.965 33.816 31.823 0.046 0.000 1.085 50 V HN 0.833 nan 8.190 nan 0.000 0.446 51 A N 1.095 123.933 122.820 0.030 0.000 2.303 51 A HA 0.844 4.639 4.320 -0.874 0.000 0.320 51 A C -0.704 176.887 177.584 0.011 0.000 1.192 51 A CA -0.597 51.457 52.037 0.027 0.000 0.821 51 A CB 1.160 20.178 19.000 0.030 0.000 1.188 51 A HN 1.414 nan 8.150 nan 0.000 0.492 52 V N 3.090 123.038 119.914 0.058 0.000 2.448 52 V HA 0.468 4.063 4.120 -0.874 0.000 0.295 52 V C 0.047 176.287 176.094 0.243 0.000 1.025 52 V CA -0.736 61.634 62.300 0.116 0.000 0.859 52 V CB 1.613 33.546 31.823 0.184 0.000 0.988 52 V HN 0.857 nan 8.190 nan 0.000 0.431 53 K N 3.949 124.409 120.400 0.100 0.000 2.323 53 K HA 0.438 4.234 4.320 -0.874 0.000 0.259 53 K C -0.826 175.636 176.600 -0.231 0.000 0.947 53 K CA -0.721 55.573 56.287 0.012 0.000 0.819 53 K CB 1.633 34.098 32.500 -0.058 0.000 1.109 53 K HN 0.615 nan 8.250 nan 0.000 0.429 54 K N 5.945 126.059 120.400 -0.477 0.000 2.253 54 K HA 0.268 4.063 4.320 -0.874 0.000 0.277 54 K C -0.306 175.917 176.600 -0.630 0.000 1.053 54 K CA -0.513 55.194 56.287 -0.966 0.000 0.892 54 K CB 0.658 32.238 32.500 -1.534 0.000 1.102 54 K HN 0.594 nan 8.250 nan 0.000 0.469 55 L N 3.322 124.181 121.223 -0.606 0.000 2.416 55 L HA 0.091 3.906 4.340 -0.874 0.000 0.272 55 L C 0.266 176.865 176.870 -0.452 0.000 1.161 55 L CA -0.184 54.391 54.840 -0.443 0.000 0.845 55 L CB 1.143 42.931 42.059 -0.452 0.000 1.119 55 L HN 0.655 nan 8.230 nan 0.000 0.464 56 S N 3.868 119.360 115.700 -0.346 0.000 2.474 56 S HA 0.275 4.220 4.470 -0.874 0.000 0.276 56 S C 0.260 174.723 174.600 -0.228 0.000 1.227 56 S CA -0.882 57.157 58.200 -0.268 0.000 1.050 56 S CB 0.704 63.803 63.200 -0.169 0.000 0.939 56 S HN 0.678 nan 8.310 nan 0.000 0.490 57 R N 0.221 120.608 120.500 -0.189 0.000 3.225 57 R HA -0.144 3.672 4.340 -0.874 0.000 0.245 57 R C -1.996 174.227 176.300 -0.128 0.000 0.928 57 R CA 0.412 56.451 56.100 -0.103 0.000 0.632 57 R CB -2.073 28.243 30.300 0.027 0.000 1.038 57 R HN 0.521 nan 8.270 nan 0.000 0.461 58 P HA -0.196 nan 4.420 nan 0.000 0.217 58 P C 0.497 177.350 177.300 -0.745 0.000 1.151 58 P CA 1.631 64.257 63.100 -0.789 0.000 0.849 58 P CB -0.019 30.903 31.700 -1.297 0.000 0.787 59 F N -0.563 119.345 119.950 -0.070 0.000 2.850 59 F HA 0.273 4.273 4.527 -0.880 0.000 0.329 59 F C 1.504 177.292 175.800 -0.020 0.000 1.182 59 F CA -0.603 57.376 58.000 -0.035 0.000 1.270 59 F CB -0.676 38.280 39.000 -0.074 0.000 0.979 59 F HN -0.034 nan 8.300 nan 0.000 0.506 60 Q N 0.536 120.378 119.800 0.070 0.000 2.201 60 Q HA 0.379 4.195 4.340 -0.874 0.000 0.236 60 Q C -0.163 175.813 176.000 -0.040 0.000 0.857 60 Q CA -0.102 55.712 55.803 0.019 0.000 1.025 60 Q CB 0.494 29.225 28.738 -0.011 0.000 1.124 60 Q HN 0.228 nan 8.270 nan 0.000 0.473 61 S N -1.587 114.101 115.700 -0.021 0.000 2.580 61 S HA 0.302 4.248 4.470 -0.874 0.000 0.281 61 S C 0.074 174.690 174.600 0.025 0.000 1.129 61 S CA -0.835 57.326 58.200 -0.065 0.000 0.862 61 S CB 0.232 63.284 63.200 -0.246 0.000 1.090 61 S HN 0.193 nan 8.310 nan 0.000 0.451 62 I N 1.652 122.248 120.570 0.044 0.000 2.394 62 I HA -0.090 3.555 4.170 -0.874 0.000 0.251 62 I C 1.973 178.123 176.117 0.056 0.000 1.136 62 I CA 1.115 62.481 61.300 0.109 0.000 1.425 62 I CB -0.218 37.860 38.000 0.130 0.000 1.079 62 I HN 0.670 nan 8.210 nan 0.000 0.425 63 I N -0.280 120.300 120.570 0.017 0.000 2.252 63 I HA -0.312 3.333 4.170 -0.874 0.000 0.245 63 I C 2.416 178.556 176.117 0.039 0.000 1.102 63 I CA 1.501 62.806 61.300 0.007 0.000 1.385 63 I CB -0.678 37.327 38.000 0.008 0.000 1.064 63 I HN 0.323 nan 8.210 nan 0.000 0.414 64 H N 0.416 119.433 119.070 -0.087 0.000 2.357 64 H HA -0.115 3.917 4.556 -0.873 0.000 0.301 64 H C 2.403 177.650 175.328 -0.135 0.000 1.082 64 H CA 0.977 56.948 56.048 -0.129 0.000 1.342 64 H CB 0.195 29.878 29.762 -0.132 0.000 1.389 64 H HN 0.351 nan 8.280 nan 0.000 0.511 65 A N 1.290 124.173 122.820 0.105 0.000 1.883 65 A HA -0.226 3.570 4.320 -0.874 0.000 0.217 65 A C 2.215 179.724 177.584 -0.125 0.000 1.186 65 A CA 1.819 53.975 52.037 0.198 0.000 0.624 65 A CB -0.410 18.791 19.000 0.335 0.000 0.822 65 A HN 0.291 nan 8.150 nan 0.000 0.444 66 K N -0.883 119.214 120.400 -0.504 0.000 2.062 66 K HA -0.096 3.700 4.320 -0.874 0.000 0.205 66 K C 2.364 178.729 176.600 -0.392 0.000 1.051 66 K CA 1.224 56.945 56.287 -0.942 0.000 0.941 66 K CB -0.147 31.835 32.500 -0.862 0.000 0.719 66 K HN 0.432 nan 8.250 nan 0.000 0.440 67 R N -0.022 120.338 120.500 -0.232 0.000 2.096 67 R HA -0.095 3.721 4.340 -0.874 0.000 0.235 67 R C 1.774 177.949 176.300 -0.209 0.000 1.127 67 R CA 1.883 57.866 56.100 -0.195 0.000 0.968 67 R CB -0.157 30.017 30.300 -0.209 0.000 0.861 67 R HN 0.166 nan 8.270 nan 0.000 0.440 68 T N -0.145 114.301 114.554 -0.181 0.000 2.708 68 T HA -0.195 3.631 4.350 -0.874 0.000 0.266 68 T C 1.319 175.996 174.700 -0.038 0.000 1.037 68 T CA 1.484 63.496 62.100 -0.148 0.000 1.146 68 T CB -0.467 68.306 68.868 -0.159 0.000 0.865 68 T HN 0.350 nan 8.240 nan 0.000 0.435 69 Y N 2.191 122.420 120.300 -0.119 0.000 2.224 69 Y HA -0.069 3.974 4.550 -0.845 0.000 0.289 69 Y C 2.659 178.404 175.900 -0.258 0.000 1.146 69 Y CA 1.280 59.289 58.100 -0.151 0.000 1.182 69 Y CB -0.233 38.099 38.460 -0.213 0.000 0.983 69 Y HN -0.008 nan 8.280 nan 0.000 0.524 70 R N 0.502 120.869 120.500 -0.221 0.000 2.073 70 R HA -0.208 3.608 4.340 -0.874 0.000 0.234 70 R C 2.314 178.547 176.300 -0.111 0.000 1.134 70 R CA 1.934 58.000 56.100 -0.057 0.000 0.952 70 R CB -0.518 29.867 30.300 0.143 0.000 0.850 70 R HN 0.512 nan 8.270 nan 0.000 0.433 71 E N 0.196 120.286 120.200 -0.183 0.000 2.110 71 E HA -0.207 3.618 4.350 -0.874 0.000 0.193 71 E C 1.965 178.450 176.600 -0.192 0.000 0.988 71 E CA 1.080 57.343 56.400 -0.228 0.000 0.804 71 E CB -0.004 29.514 29.700 -0.303 0.000 0.745 71 E HN 0.298 nan 8.360 nan 0.000 0.458 72 L N 1.002 122.112 121.223 -0.188 0.000 2.072 72 L HA -0.080 3.736 4.340 -0.874 0.000 0.205 72 L C 2.209 179.010 176.870 -0.116 0.000 1.079 72 L CA 1.411 56.162 54.840 -0.149 0.000 0.752 72 L CB -0.331 41.653 42.059 -0.126 0.000 0.906 72 L HN -0.025 nan 8.230 nan 0.000 0.436 73 R N -0.136 120.242 120.500 -0.203 0.000 2.080 73 R HA -0.120 3.696 4.340 -0.874 0.000 0.236 73 R C 2.325 178.695 176.300 0.116 0.000 1.137 73 R CA 1.847 57.908 56.100 -0.064 0.000 0.943 73 R CB -1.265 28.939 30.300 -0.160 0.000 0.846 73 R HN 0.403 nan 8.270 nan 0.000 0.431 74 L N 0.701 121.963 121.223 0.065 0.000 2.042 74 L HA -0.187 3.629 4.340 -0.874 0.000 0.210 74 L C 2.500 179.426 176.870 0.093 0.000 1.076 74 L CA 1.189 56.028 54.840 -0.002 0.000 0.749 74 L CB -0.411 41.651 42.059 0.004 0.000 0.893 74 L HN 0.139 nan 8.230 nan 0.000 0.432 75 L N -0.854 120.397 121.223 0.047 0.000 2.156 75 L HA -0.178 3.637 4.340 -0.874 0.000 0.208 75 L C 2.498 179.451 176.870 0.140 0.000 1.095 75 L CA 1.093 55.985 54.840 0.087 0.000 0.770 75 L CB -0.333 41.718 42.059 -0.013 0.000 0.914 75 L HN 0.197 nan 8.230 nan 0.000 0.439 76 K N -1.058 119.429 120.400 0.145 0.000 2.167 76 K HA -0.165 3.631 4.320 -0.874 0.000 0.203 76 K C 1.996 178.706 176.600 0.184 0.000 1.052 76 K CA 0.995 57.400 56.287 0.197 0.000 0.956 76 K CB -0.039 32.582 32.500 0.203 0.000 0.735 76 K HN 0.293 nan 8.250 nan 0.000 0.451 77 H N -0.283 118.842 119.070 0.093 0.000 2.448 77 H HA 0.113 5.076 4.556 0.677 0.000 0.292 77 H C 0.092 175.478 175.328 0.096 0.000 1.035 77 H CA 0.463 56.557 56.048 0.077 0.000 1.349 77 H CB 0.388 30.157 29.762 0.012 0.000 1.425 77 H HN -0.099 nan 8.280 nan 0.000 0.539 78 M N 2.870 122.616 119.600 0.245 0.000 2.220 78 M HA 0.134 4.089 4.480 -0.874 0.000 0.343 78 M C -0.799 175.579 176.300 0.129 0.000 1.470 78 M CA 0.421 55.892 55.300 0.284 0.000 1.161 78 M CB 0.610 33.367 32.600 0.262 0.000 1.737 78 M HN 0.224 nan 8.290 nan 0.000 0.464 79 K N 3.794 124.231 120.400 0.063 0.000 2.579 79 K HA 0.456 4.251 4.320 -0.874 0.000 0.225 79 K C -0.844 175.572 176.600 -0.307 0.000 0.992 79 K CA -0.470 55.771 56.287 -0.076 0.000 1.018 79 K CB 1.721 34.207 32.500 -0.025 0.000 1.249 79 K HN 0.632 nan 8.250 nan 0.000 0.489 80 H N 1.694 120.475 119.070 -0.482 0.000 3.038 80 H HA 0.097 4.127 4.556 -0.877 0.000 0.362 80 H C -0.098 175.042 175.328 -0.312 0.000 1.167 80 H CA -0.305 55.392 56.048 -0.585 0.000 1.197 80 H CB 1.813 30.889 29.762 -1.143 0.000 1.840 80 H HN 0.550 nan 8.280 nan 0.000 0.540 81 E N 2.092 122.018 120.200 -0.457 0.000 2.209 81 E HA -0.159 3.667 4.350 -0.874 0.000 0.196 81 E C 0.370 176.940 176.600 -0.051 0.000 0.993 81 E CA 1.499 57.772 56.400 -0.212 0.000 0.819 81 E CB 0.129 29.685 29.700 -0.241 0.000 0.745 81 E HN 0.513 nan 8.360 nan 0.000 0.477 82 N N -0.150 118.645 118.700 0.158 0.000 2.235 82 N HA 0.090 4.306 4.740 -0.874 0.000 0.209 82 N C -1.211 174.287 175.510 -0.021 0.000 1.122 82 N CA -0.110 52.975 53.050 0.059 0.000 0.845 82 N CB 1.252 39.742 38.487 0.004 0.000 1.004 82 N HN -0.139 nan 8.380 nan 0.000 0.499 83 V N 1.414 121.317 119.914 -0.020 0.000 2.531 83 V HA 0.286 3.882 4.120 -0.874 0.000 0.301 83 V C 0.023 176.148 176.094 0.051 0.000 1.034 83 V CA -1.184 61.058 62.300 -0.096 0.000 0.865 83 V CB 1.863 33.486 31.823 -0.333 0.000 0.995 83 V HN 0.091 nan 8.190 nan 0.000 0.424 84 I N 4.205 124.881 120.570 0.177 0.000 2.919 84 I HA 0.340 3.985 4.170 -0.874 0.000 0.303 84 I C 0.931 177.155 176.117 0.179 0.000 1.221 84 I CA 1.286 62.696 61.300 0.182 0.000 1.444 84 I CB 0.424 38.532 38.000 0.179 0.000 1.331 84 I HN 0.754 nan 8.210 nan 0.000 0.572 85 G N 6.761 115.636 108.800 0.126 0.000 2.454 85 G HA2 0.547 3.983 3.960 -0.874 0.000 0.329 85 G HA3 0.547 3.983 3.960 -0.874 0.000 0.329 85 G C -1.475 173.467 174.900 0.070 0.000 1.177 85 G CA -0.831 44.333 45.100 0.106 0.000 0.951 85 G HN 0.625 nan 8.290 nan 0.000 0.485 86 L N 1.298 122.574 121.223 0.088 0.000 2.265 86 L HA 0.419 4.235 4.340 -0.874 0.000 0.288 86 L C 0.961 177.901 176.870 0.116 0.000 1.058 86 L CA -0.346 54.532 54.840 0.064 0.000 0.809 86 L CB 1.035 43.142 42.059 0.080 0.000 1.179 86 L HN 0.531 nan 8.230 nan 0.000 0.429 87 L N 2.503 123.741 121.223 0.026 0.000 2.202 87 L HA 0.255 4.070 4.340 -0.874 0.000 0.205 87 L C -0.039 176.975 176.870 0.240 0.000 1.083 87 L CA 0.469 55.352 54.840 0.072 0.000 0.790 87 L CB -0.018 42.002 42.059 -0.064 0.000 0.942 87 L HN 0.669 nan 8.230 nan 0.000 0.452 88 D N -1.961 118.457 120.400 0.029 0.000 2.683 88 D HA 0.340 4.456 4.640 -0.874 0.000 0.246 88 D C -1.686 174.378 176.300 -0.393 0.000 1.238 88 D CA -0.218 53.718 54.000 -0.107 0.000 0.759 88 D CB 2.439 43.385 40.800 0.243 0.000 1.349 88 D HN -0.259 nan 8.370 nan 0.000 0.426 89 V N 3.088 122.693 119.914 -0.515 0.000 2.668 89 V HA 0.902 4.497 4.120 -0.874 0.000 0.304 89 V C -1.664 174.401 176.094 -0.048 0.000 1.071 89 V CA -0.424 61.648 62.300 -0.380 0.000 0.894 89 V CB 1.000 32.524 31.823 -0.499 0.000 1.008 89 V HN 0.554 nan 8.190 nan 0.000 0.425 90 F N 2.744 122.741 119.950 0.079 0.000 2.685 90 F HA 0.938 4.942 4.527 -0.872 0.000 0.315 90 F C -0.726 175.287 175.800 0.354 0.000 1.126 90 F CA -0.596 57.526 58.000 0.203 0.000 0.950 90 F CB 1.719 40.867 39.000 0.246 0.000 1.360 90 F HN 0.582 nan 8.300 nan 0.000 0.469 91 T N 0.724 115.690 114.554 0.686 0.000 2.916 91 T HA 0.513 4.339 4.350 -0.874 0.000 0.305 91 T C -2.468 172.412 174.700 0.301 0.000 1.119 91 T CA -1.740 60.714 62.100 0.591 0.000 1.008 91 T CB 2.002 71.251 68.868 0.635 0.000 1.129 91 T HN 0.460 nan 8.240 nan 0.000 0.480 92 P HA 0.169 nan 4.420 nan 0.000 0.218 92 P C 0.498 177.628 177.300 -0.283 0.000 1.152 92 P CA 0.333 62.991 63.100 -0.737 0.000 0.826 92 P CB -0.370 31.076 31.700 -0.423 0.000 0.790 93 A N 0.930 123.767 122.820 0.028 0.000 2.609 93 A HA -0.087 3.708 4.320 -0.874 0.000 0.232 93 A C 1.381 179.033 177.584 0.115 0.000 1.041 93 A CA 0.578 52.690 52.037 0.126 0.000 0.753 93 A CB -0.113 19.083 19.000 0.327 0.000 0.966 93 A HN 0.009 nan 8.150 nan 0.000 0.510 94 R N 0.046 120.597 120.500 0.085 0.000 2.397 94 R HA 0.138 3.954 4.340 -0.874 0.000 0.241 94 R C -0.238 176.129 176.300 0.111 0.000 0.914 94 R CA 1.013 57.166 56.100 0.089 0.000 1.071 94 R CB -0.027 30.302 30.300 0.047 0.000 1.116 94 R HN 0.954 nan 8.270 nan 0.000 0.524 95 S N -1.438 114.307 115.700 0.076 0.000 2.588 95 S HA 0.122 4.068 4.470 -0.874 0.000 0.269 95 S C 0.270 174.665 174.600 -0.343 0.000 1.157 95 S CA -0.836 57.335 58.200 -0.049 0.000 0.824 95 S CB 1.085 64.257 63.200 -0.046 0.000 1.126 95 S HN 0.014 nan 8.310 nan 0.000 0.464 96 L N 0.402 121.179 121.223 -0.743 0.000 2.450 96 L HA 0.141 3.956 4.340 -0.874 0.000 0.224 96 L C 1.671 178.345 176.870 -0.327 0.000 1.149 96 L CA 1.918 56.197 54.840 -0.935 0.000 0.816 96 L CB -0.743 40.844 42.059 -0.786 0.000 0.932 96 L HN 0.793 nan 8.230 nan 0.000 0.449 97 E N -0.554 119.531 120.200 -0.193 0.000 2.250 97 E HA -0.061 3.765 4.350 -0.874 0.000 0.192 97 E C 1.943 178.525 176.600 -0.030 0.000 0.986 97 E CA 0.671 57.018 56.400 -0.088 0.000 0.849 97 E CB 0.022 29.683 29.700 -0.066 0.000 0.797 97 E HN 0.560 nan 8.360 nan 0.000 0.482 98 E N -0.651 119.546 120.200 -0.006 0.000 2.400 98 E HA -0.001 3.824 4.350 -0.874 0.000 0.195 98 E C -0.307 176.377 176.600 0.140 0.000 1.012 98 E CA -0.284 56.147 56.400 0.051 0.000 0.875 98 E CB 0.204 29.935 29.700 0.052 0.000 0.859 98 E HN 0.096 nan 8.360 nan 0.000 0.498 99 F N 1.508 121.438 119.950 -0.034 0.000 2.533 99 F HA 0.027 4.027 4.527 -0.878 0.000 0.378 99 F C 0.357 176.240 175.800 0.139 0.000 1.070 99 F CA 0.767 58.809 58.000 0.070 0.000 1.172 99 F CB 0.216 39.233 39.000 0.029 0.000 1.085 99 F HN -0.131 nan 8.300 nan 0.000 0.552 100 N N 2.126 120.764 118.700 -0.104 0.000 1.938 100 N HA 0.067 4.283 4.740 -0.874 0.000 0.225 100 N C -1.719 173.644 175.510 -0.245 0.000 1.400 100 N CA -0.217 52.773 53.050 -0.101 0.000 0.772 100 N CB 0.461 38.940 38.487 -0.014 0.000 1.124 100 N HN 0.398 nan 8.380 nan 0.000 0.513 101 D N 0.510 120.755 120.400 -0.257 0.000 2.780 101 D HA 0.451 4.566 4.640 -0.874 0.000 0.242 101 D C -0.948 175.252 176.300 -0.167 0.000 1.135 101 D CA -0.276 53.571 54.000 -0.255 0.000 0.859 101 D CB 3.001 43.742 40.800 -0.098 0.000 1.530 101 D HN -0.274 nan 8.370 nan 0.000 0.493 102 V N 2.321 122.017 119.914 -0.363 0.000 2.686 102 V HA 0.404 3.999 4.120 -0.874 0.000 0.306 102 V C -1.293 174.500 176.094 -0.502 0.000 1.065 102 V CA -0.754 61.427 62.300 -0.197 0.000 0.894 102 V CB 1.615 33.358 31.823 -0.132 0.000 1.004 102 V HN 0.419 nan 8.190 nan 0.000 0.424 103 Y N 4.330 124.342 120.300 -0.480 0.000 2.409 103 Y HA 0.767 4.792 4.550 -0.876 0.000 0.343 103 Y C -0.223 175.269 175.900 -0.681 0.000 0.973 103 Y CA -0.804 56.857 58.100 -0.732 0.000 1.064 103 Y CB 1.983 39.616 38.460 -1.379 0.000 1.207 103 Y HN 0.422 nan 8.280 nan 0.000 0.452 104 L N 3.989 125.014 121.223 -0.330 0.000 2.362 104 L HA 0.782 4.598 4.340 -0.874 0.000 0.275 104 L C -1.087 175.666 176.870 -0.196 0.000 0.998 104 L CA -1.130 53.548 54.840 -0.270 0.000 0.820 104 L CB 1.891 43.823 42.059 -0.212 0.000 1.270 104 L HN 0.304 nan 8.230 nan 0.000 0.415 105 V N 1.284 121.093 119.914 -0.175 0.000 2.628 105 V HA 0.700 4.296 4.120 -0.874 0.000 0.306 105 V C -0.028 176.009 176.094 -0.095 0.000 1.045 105 V CA -0.329 61.895 62.300 -0.127 0.000 0.905 105 V CB 1.937 33.668 31.823 -0.152 0.000 0.997 105 V HN 0.821 nan 8.190 nan 0.000 0.436 106 T N 1.071 115.581 114.554 -0.075 0.000 2.838 106 T HA 0.475 4.300 4.350 -0.874 0.000 0.292 106 T C -0.862 173.802 174.700 -0.060 0.000 1.113 106 T CA -0.563 61.496 62.100 -0.069 0.000 1.008 106 T CB 1.401 70.260 68.868 -0.015 0.000 1.259 106 T HN 0.792 nan 8.240 nan 0.000 0.520 107 H N 0.304 119.394 119.070 0.034 0.000 2.629 107 H HA 0.454 4.485 4.556 -0.874 0.000 0.357 107 H C -0.358 174.986 175.328 0.026 0.000 1.121 107 H CA -0.473 55.593 56.048 0.030 0.000 1.406 107 H CB 0.663 30.443 29.762 0.028 0.000 1.456 107 H HN 0.113 nan 8.280 nan 0.000 0.579 108 L N 4.011 125.342 121.223 0.180 0.000 2.275 108 L HA 0.243 4.058 4.340 -0.874 0.000 0.288 108 L C -0.823 176.097 176.870 0.084 0.000 1.046 108 L CA -0.265 54.637 54.840 0.104 0.000 0.805 108 L CB 0.554 42.664 42.059 0.085 0.000 1.193 108 L HN 0.589 nan 8.230 nan 0.000 0.426 109 M N 2.821 122.459 119.600 0.063 0.000 2.527 109 M HA 0.407 4.363 4.480 -0.874 0.000 0.283 109 M C 1.275 177.598 176.300 0.038 0.000 1.188 109 M CA -0.146 55.180 55.300 0.043 0.000 0.941 109 M CB 0.484 33.107 32.600 0.038 0.000 1.498 109 M HN 0.653 nan 8.290 nan 0.000 0.510 110 G N -0.036 108.784 108.800 0.033 0.000 2.426 110 G HA2 0.401 3.837 3.960 -0.874 0.000 0.214 110 G HA3 0.401 3.837 3.960 -0.874 0.000 0.214 110 G C 0.224 175.142 174.900 0.030 0.000 1.156 110 G CA 0.763 45.883 45.100 0.033 0.000 0.802 110 G HN 0.857 nan 8.290 nan 0.000 0.534 111 A N -0.291 122.547 122.820 0.030 0.000 2.586 111 A HA 0.574 4.370 4.320 -0.874 0.000 0.290 111 A C -1.581 176.014 177.584 0.018 0.000 1.086 111 A CA -0.179 51.873 52.037 0.025 0.000 0.665 111 A CB 0.747 19.766 19.000 0.030 0.000 1.279 111 A HN 0.241 nan 8.150 nan 0.000 0.423 112 D N -0.716 119.690 120.400 0.009 0.000 2.487 112 D HA 0.533 4.648 4.640 -0.874 0.000 0.262 112 D C 0.489 176.783 176.300 -0.009 0.000 1.130 112 D CA -0.587 53.410 54.000 -0.005 0.000 1.038 112 D CB 0.370 41.161 40.800 -0.015 0.000 1.142 112 D HN 0.147 nan 8.370 nan 0.000 0.575 113 L N 0.173 121.378 121.223 -0.030 0.000 2.395 113 L HA 0.116 3.932 4.340 -0.874 0.000 0.218 113 L C 1.687 178.544 176.870 -0.022 0.000 1.130 113 L CA 1.002 55.821 54.840 -0.035 0.000 0.826 113 L CB -1.729 40.290 42.059 -0.066 0.000 0.941 113 L HN 0.583 nan 8.230 nan 0.000 0.451 114 N N -0.493 118.194 118.700 -0.022 0.000 2.223 114 N HA -0.197 4.018 4.740 -0.874 0.000 0.185 114 N C 1.297 176.820 175.510 0.022 0.000 1.016 114 N CA 1.105 54.156 53.050 0.002 0.000 0.863 114 N CB 0.243 38.724 38.487 -0.011 0.000 0.983 114 N HN 0.416 nan 8.380 nan 0.000 0.429 115 N N -0.295 118.415 118.700 0.016 0.000 2.387 115 N HA 0.053 4.268 4.740 -0.874 0.000 0.176 115 N C 1.387 176.916 175.510 0.031 0.000 1.022 115 N CA 0.147 53.212 53.050 0.025 0.000 0.883 115 N CB 0.234 38.734 38.487 0.022 0.000 1.019 115 N HN 0.053 nan 8.380 nan 0.000 0.435 116 I N 0.475 121.062 120.570 0.027 0.000 2.151 116 I HA -0.164 3.482 4.170 -0.874 0.000 0.243 116 I C 1.938 178.072 176.117 0.027 0.000 1.080 116 I CA 1.120 62.442 61.300 0.036 0.000 1.339 116 I CB -1.199 36.814 38.000 0.022 0.000 1.039 116 I HN 0.026 nan 8.210 nan 0.000 0.409 117 V N 1.577 121.500 119.914 0.016 0.000 3.646 117 V HA 0.020 3.615 4.120 -0.874 0.000 0.277 117 V C 1.410 177.527 176.094 0.039 0.000 1.274 117 V CA 0.015 62.328 62.300 0.022 0.000 1.164 117 V CB -0.884 30.951 31.823 0.020 0.000 0.926 117 V HN 0.252 nan 8.190 nan 0.000 0.442 118 K N 0.802 121.226 120.400 0.041 0.000 1.871 118 K HA -0.079 3.717 4.320 -0.874 0.000 0.214 118 K C 0.367 176.991 176.600 0.041 0.000 1.145 118 K CA 0.670 56.984 56.287 0.045 0.000 1.263 118 K CB -1.558 30.966 32.500 0.039 0.000 1.075 118 K HN 0.649 nan 8.250 nan 0.000 0.261 119 C N 1.967 121.292 119.300 0.041 0.000 4.424 119 C HA -0.191 3.745 4.460 -0.874 0.000 0.304 119 C C -0.418 174.590 174.990 0.030 0.000 1.344 119 C CA 0.632 59.669 59.018 0.032 0.000 2.033 119 C CB -1.671 26.087 27.740 0.030 0.000 1.264 119 C HN 0.795 nan 8.230 nan 0.000 0.750 120 Q N -0.720 119.099 119.800 0.031 0.000 2.309 120 Q HA 0.506 4.321 4.340 -0.874 0.000 0.273 120 Q C -0.703 175.316 176.000 0.032 0.000 1.040 120 Q CA -0.486 55.338 55.803 0.034 0.000 0.834 120 Q CB 1.863 30.628 28.738 0.044 0.000 1.345 120 Q HN 0.402 nan 8.270 nan 0.000 0.414 121 K N 1.823 122.245 120.400 0.036 0.000 2.159 121 K HA 0.496 4.292 4.320 -0.874 0.000 0.266 121 K C -1.014 175.620 176.600 0.057 0.000 0.975 121 K CA -0.494 55.815 56.287 0.037 0.000 0.865 121 K CB 0.839 33.360 32.500 0.035 0.000 1.087 121 K HN 0.396 nan 8.250 nan 0.000 0.446 122 L N 1.408 122.661 121.223 0.051 0.000 2.416 122 L HA 0.368 4.184 4.340 -0.874 0.000 0.263 122 L C 0.501 177.443 176.870 0.120 0.000 1.065 122 L CA -0.164 54.734 54.840 0.097 0.000 0.798 122 L CB 1.416 43.458 42.059 -0.030 0.000 1.267 122 L HN 0.759 nan 8.230 nan 0.000 0.467 123 T N -3.923 110.741 114.554 0.184 0.000 2.922 123 T HA 0.203 4.029 4.350 -0.874 0.000 0.285 123 T C 0.617 175.419 174.700 0.171 0.000 1.005 123 T CA -0.546 61.645 62.100 0.152 0.000 1.061 123 T CB 1.002 69.951 68.868 0.135 0.000 1.007 123 T HN 0.566 nan 8.240 nan 0.000 0.502 124 D N 0.365 120.853 120.400 0.147 0.000 2.158 124 D HA -0.175 3.941 4.640 -0.874 0.000 0.197 124 D C 1.590 177.995 176.300 0.175 0.000 0.995 124 D CA 1.696 55.802 54.000 0.176 0.000 0.846 124 D CB -0.206 40.697 40.800 0.170 0.000 0.941 124 D HN 0.852 nan 8.370 nan 0.000 0.456 125 D N -1.821 118.674 120.400 0.159 0.000 2.144 125 D HA -0.166 3.950 4.640 -0.874 0.000 0.200 125 D C 1.965 178.426 176.300 0.268 0.000 0.978 125 D CA 1.087 55.194 54.000 0.180 0.000 0.833 125 D CB -0.103 40.767 40.800 0.118 0.000 0.961 125 D HN 0.414 nan 8.370 nan 0.000 0.470 126 H N -0.743 118.408 119.070 0.134 0.000 2.253 126 H HA -0.138 3.893 4.556 -0.874 0.000 0.296 126 H C 2.116 177.545 175.328 0.169 0.000 1.074 126 H CA 1.691 57.831 56.048 0.153 0.000 1.263 126 H CB -0.012 29.817 29.762 0.111 0.000 1.363 126 H HN 0.023 nan 8.280 nan 0.000 0.489 127 V N 1.071 121.108 119.914 0.206 0.000 2.250 127 V HA -0.364 3.232 4.120 -0.874 0.000 0.250 127 V C 2.468 178.691 176.094 0.215 0.000 1.060 127 V CA 2.297 64.685 62.300 0.146 0.000 1.030 127 V CB -0.771 31.156 31.823 0.173 0.000 0.643 127 V HN 0.535 nan 8.190 nan 0.000 0.445 128 Q N -1.461 118.454 119.800 0.191 0.000 2.077 128 Q HA -0.257 3.558 4.340 -0.874 0.000 0.206 128 Q C 2.154 178.265 176.000 0.185 0.000 0.989 128 Q CA 2.349 58.224 55.803 0.121 0.000 0.853 128 Q CB -0.282 28.451 28.738 -0.009 0.000 0.907 128 Q HN 0.654 nan 8.270 nan 0.000 0.418 129 F N 0.607 120.475 119.950 -0.136 0.000 2.146 129 F HA -0.141 3.863 4.527 -0.871 0.000 0.298 129 F C 1.686 177.408 175.800 -0.130 0.000 1.096 129 F CA 1.099 58.859 58.000 -0.400 0.000 1.275 129 F CB -0.202 38.650 39.000 -0.247 0.000 1.008 129 F HN -0.007 nan 8.300 nan 0.000 0.480 130 L N -0.485 120.715 121.223 -0.038 0.000 1.988 130 L HA -0.242 3.574 4.340 -0.874 0.000 0.207 130 L C 2.449 179.224 176.870 -0.158 0.000 1.071 130 L CA 0.820 55.573 54.840 -0.146 0.000 0.744 130 L CB -0.787 41.238 42.059 -0.057 0.000 0.893 130 L HN 0.033 nan 8.230 nan 0.000 0.433 131 I N -0.660 119.897 120.570 -0.021 0.000 2.264 131 I HA -0.338 3.307 4.170 -0.874 0.000 0.248 131 I C 2.498 178.501 176.117 -0.190 0.000 1.111 131 I CA 1.621 62.924 61.300 0.005 0.000 1.382 131 I CB -1.329 36.822 38.000 0.252 0.000 1.060 131 I HN 0.299 nan 8.210 nan 0.000 0.418 132 Y N 2.075 122.138 120.300 -0.395 0.000 2.224 132 Y HA -0.252 3.776 4.550 -0.870 0.000 0.289 132 Y C 2.611 178.222 175.900 -0.481 0.000 1.146 132 Y CA 1.806 59.473 58.100 -0.722 0.000 1.182 132 Y CB -0.303 37.784 38.460 -0.622 0.000 0.983 132 Y HN 0.272 nan 8.280 nan 0.000 0.524 133 Q N -0.238 119.221 119.800 -0.568 0.000 2.187 133 Q HA -0.070 3.746 4.340 -0.874 0.000 0.199 133 Q C 2.281 178.041 176.000 -0.400 0.000 0.957 133 Q CA 1.605 57.093 55.803 -0.524 0.000 0.857 133 Q CB -0.045 28.410 28.738 -0.472 0.000 0.929 133 Q HN 0.543 nan 8.270 nan 0.000 0.453 134 I N 0.659 121.029 120.570 -0.333 0.000 2.179 134 I HA -0.304 3.341 4.170 -0.874 0.000 0.242 134 I C 2.086 178.025 176.117 -0.296 0.000 1.088 134 I CA 1.218 62.364 61.300 -0.256 0.000 1.357 134 I CB -0.237 37.653 38.000 -0.185 0.000 1.051 134 I HN 0.193 nan 8.210 nan 0.000 0.409 135 L N 0.074 121.088 121.223 -0.350 0.000 2.083 135 L HA -0.205 3.610 4.340 -0.874 0.000 0.209 135 L C 2.753 179.403 176.870 -0.366 0.000 1.083 135 L CA 1.260 55.897 54.840 -0.337 0.000 0.752 135 L CB -0.538 41.298 42.059 -0.373 0.000 0.899 135 L HN 0.222 nan 8.230 nan 0.000 0.433 136 R N 0.103 120.319 120.500 -0.473 0.000 2.073 136 R HA -0.098 3.718 4.340 -0.874 0.000 0.229 136 R C 2.289 178.391 176.300 -0.330 0.000 1.120 136 R CA 1.296 57.181 56.100 -0.358 0.000 0.967 136 R CB -0.381 29.661 30.300 -0.430 0.000 0.862 136 R HN 0.353 nan 8.270 nan 0.000 0.436 137 G N 0.893 109.457 108.800 -0.393 0.000 2.408 137 G HA2 -0.196 3.239 3.960 -0.874 0.000 0.217 137 G HA3 -0.196 3.239 3.960 -0.874 0.000 0.217 137 G C 1.215 175.828 174.900 -0.477 0.000 1.150 137 G CA 0.164 44.910 45.100 -0.591 0.000 0.776 137 G HN 0.147 nan 8.290 nan 0.000 0.542 138 L N 1.008 121.990 121.223 -0.402 0.000 2.056 138 L HA 0.046 3.862 4.340 -0.874 0.000 0.207 138 L C 2.692 179.245 176.870 -0.529 0.000 1.078 138 L CA 1.869 56.403 54.840 -0.509 0.000 0.749 138 L CB -0.845 40.933 42.059 -0.470 0.000 0.901 138 L HN 0.311 nan 8.230 nan 0.000 0.433 139 K N -1.387 118.825 120.400 -0.313 0.000 2.020 139 K HA -0.295 3.500 4.320 -0.874 0.000 0.212 139 K C 2.343 178.877 176.600 -0.110 0.000 1.050 139 K CA 1.982 58.181 56.287 -0.146 0.000 0.929 139 K CB -0.552 31.904 32.500 -0.072 0.000 0.714 139 K HN 0.219 nan 8.250 nan 0.000 0.443 140 Y N 1.524 121.650 120.300 -0.289 0.000 2.030 140 Y HA -0.282 3.741 4.550 -0.877 0.000 0.274 140 Y C 2.021 177.792 175.900 -0.215 0.000 1.153 140 Y CA 2.318 60.261 58.100 -0.260 0.000 1.115 140 Y CB -0.387 37.756 38.460 -0.529 0.000 0.969 140 Y HN 0.062 nan 8.280 nan 0.000 0.488 141 I N -0.416 120.029 120.570 -0.208 0.000 2.163 141 I HA -0.412 3.233 4.170 -0.874 0.000 0.243 141 I C 2.374 178.445 176.117 -0.077 0.000 1.085 141 I CA 2.056 63.219 61.300 -0.228 0.000 1.347 141 I CB -0.722 37.115 38.000 -0.272 0.000 1.044 141 I HN 0.371 nan 8.210 nan 0.000 0.408 142 H N -0.112 118.886 119.070 -0.120 0.000 2.422 142 H HA -0.155 3.872 4.556 -0.881 0.000 0.298 142 H C 2.545 177.824 175.328 -0.080 0.000 1.098 142 H CA 1.248 57.256 56.048 -0.066 0.000 1.315 142 H CB 0.011 29.753 29.762 -0.034 0.000 1.382 142 H HN 0.436 nan 8.280 nan 0.000 0.523 143 S N 0.697 116.396 115.700 -0.003 0.000 2.402 143 S HA -0.079 3.866 4.470 -0.874 0.000 0.229 143 S C 2.177 176.728 174.600 -0.081 0.000 1.021 143 S CA 0.687 58.855 58.200 -0.054 0.000 0.974 143 S CB -0.093 63.046 63.200 -0.102 0.000 0.800 143 S HN 0.409 nan 8.310 nan 0.000 0.484 144 A N 0.547 123.278 122.820 -0.148 0.000 2.238 144 A HA 0.290 4.086 4.320 -0.874 0.000 0.208 144 A C 0.737 178.324 177.584 0.005 0.000 1.177 144 A CA 0.588 52.563 52.037 -0.103 0.000 0.804 144 A CB -0.895 17.964 19.000 -0.235 0.000 0.823 144 A HN 0.562 nan 8.150 nan 0.000 0.482 145 D N -2.565 117.841 120.400 0.010 0.000 2.947 145 D HA -0.127 3.989 4.640 -0.874 0.000 0.224 145 D C -0.796 175.543 176.300 0.065 0.000 1.132 145 D CA 0.573 54.594 54.000 0.035 0.000 0.801 145 D CB -1.089 39.730 40.800 0.032 0.000 1.097 145 D HN 0.307 nan 8.370 nan 0.000 0.431 146 I N 0.829 121.443 120.570 0.073 0.000 2.493 146 I HA 0.559 4.205 4.170 -0.874 0.000 0.298 146 I C 0.073 176.290 176.117 0.166 0.000 0.998 146 I CA -0.772 60.591 61.300 0.105 0.000 1.137 146 I CB 1.766 39.817 38.000 0.085 0.000 1.310 146 I HN 0.098 nan 8.210 nan 0.000 0.445 147 I N 4.129 124.793 120.570 0.157 0.000 2.646 147 I HA 0.308 3.953 4.170 -0.874 0.000 0.299 147 I C 0.981 177.219 176.117 0.200 0.000 1.036 147 I CA -0.464 60.958 61.300 0.202 0.000 1.074 147 I CB 1.631 39.691 38.000 0.100 0.000 1.258 147 I HN 0.632 nan 8.210 nan 0.000 0.430 148 H N 5.560 124.732 119.070 0.170 0.000 2.268 148 H HA 0.022 4.058 4.556 -0.866 0.000 0.304 148 H C 1.460 176.826 175.328 0.064 0.000 1.064 148 H CA 2.456 58.587 56.048 0.138 0.000 1.316 148 H CB 0.403 30.237 29.762 0.121 0.000 1.386 148 H HN 0.741 nan 8.280 nan 0.000 0.496 149 R N -0.964 119.703 120.500 0.277 0.000 3.415 149 R HA -0.176 3.639 4.340 -0.874 0.000 0.433 149 R C -0.661 175.703 176.300 0.107 0.000 0.524 149 R CA 1.352 57.512 56.100 0.101 0.000 1.484 149 R CB -1.285 29.015 30.300 -0.001 0.000 2.053 149 R HN 0.444 nan 8.270 nan 0.000 0.346 150 D N 0.138 120.675 120.400 0.229 0.000 3.100 150 D HA 0.187 4.303 4.640 -0.874 0.000 0.350 150 D C -1.146 175.064 176.300 -0.151 0.000 1.310 150 D CA -0.381 53.669 54.000 0.083 0.000 0.741 150 D CB 0.461 41.328 40.800 0.112 0.000 1.248 150 D HN 0.163 nan 8.370 nan 0.000 0.527 151 L N 1.989 122.988 121.223 -0.374 0.000 2.410 151 L HA 0.411 4.226 4.340 -0.874 0.000 0.273 151 L C -0.231 176.438 176.870 -0.336 0.000 1.152 151 L CA 0.694 55.170 54.840 -0.606 0.000 0.855 151 L CB 0.079 41.860 42.059 -0.462 0.000 1.129 151 L HN 0.217 nan 8.230 nan 0.000 0.463 152 K N 2.523 122.681 120.400 -0.404 0.000 2.615 152 K HA 0.471 4.267 4.320 -0.874 0.000 0.291 152 K C -2.689 173.637 176.600 -0.457 0.000 1.017 152 K CA -1.507 54.400 56.287 -0.633 0.000 0.882 152 K CB 0.449 32.599 32.500 -0.583 0.000 1.522 152 K HN 0.008 nan 8.250 nan 0.000 0.412 153 P HA -0.272 nan 4.420 nan 0.000 0.217 153 P C 1.142 178.351 177.300 -0.151 0.000 1.151 153 P CA 2.097 65.051 63.100 -0.243 0.000 0.849 153 P CB 0.012 31.611 31.700 -0.167 0.000 0.787 154 S N -0.320 115.292 115.700 -0.148 0.000 2.423 154 S HA -0.141 3.805 4.470 -0.874 0.000 0.231 154 S C 1.338 175.906 174.600 -0.054 0.000 1.014 154 S CA 1.266 59.415 58.200 -0.085 0.000 0.965 154 S CB -1.419 61.734 63.200 -0.078 0.000 0.785 154 S HN 0.282 nan 8.310 nan 0.000 0.495 155 N N 0.812 119.478 118.700 -0.057 0.000 2.276 155 N HA 0.260 4.476 4.740 -0.874 0.000 0.212 155 N C -0.486 175.038 175.510 0.024 0.000 1.127 155 N CA -0.190 52.871 53.050 0.017 0.000 0.834 155 N CB -0.255 38.294 38.487 0.104 0.000 1.014 155 N HN 0.378 nan 8.380 nan 0.000 0.491 156 L N 0.792 121.997 121.223 -0.029 0.000 2.294 156 L HA 0.673 4.489 4.340 -0.874 0.000 0.283 156 L C -0.484 176.374 176.870 -0.020 0.000 1.015 156 L CA -1.026 53.795 54.840 -0.032 0.000 0.831 156 L CB 1.495 43.507 42.059 -0.078 0.000 1.217 156 L HN 0.119 nan 8.230 nan 0.000 0.420 157 A N 4.063 126.884 122.820 0.001 0.000 2.274 157 A HA 0.690 4.485 4.320 -0.874 0.000 0.309 157 A C -0.723 176.864 177.584 0.004 0.000 1.226 157 A CA -0.410 51.632 52.037 0.009 0.000 0.853 157 A CB 1.456 20.473 19.000 0.028 0.000 1.146 157 A HN 0.425 nan 8.150 nan 0.000 0.518 158 V N 3.837 123.759 119.914 0.012 0.000 2.680 158 V HA 0.461 4.057 4.120 -0.874 0.000 0.309 158 V C -0.622 175.493 176.094 0.036 0.000 1.052 158 V CA -0.767 61.547 62.300 0.022 0.000 0.908 158 V CB 2.009 33.852 31.823 0.035 0.000 1.001 158 V HN 1.136 nan 8.190 nan 0.000 0.431 159 N N 4.202 122.925 118.700 0.039 0.000 2.476 159 N HA 0.227 4.443 4.740 -0.874 0.000 0.276 159 N C 0.924 176.466 175.510 0.054 0.000 1.204 159 N CA -0.304 52.769 53.050 0.038 0.000 0.974 159 N CB 0.488 38.988 38.487 0.021 0.000 1.204 159 N HN 0.689 nan 8.380 nan 0.000 0.543 160 E N -0.471 119.754 120.200 0.042 0.000 2.284 160 E HA -0.260 3.566 4.350 -0.874 0.000 0.200 160 E C -0.610 176.015 176.600 0.041 0.000 1.008 160 E CA 1.658 58.082 56.400 0.040 0.000 0.829 160 E CB -0.622 29.094 29.700 0.027 0.000 0.744 160 E HN 0.746 nan 8.360 nan 0.000 0.491 161 D N -0.370 120.063 120.400 0.055 0.000 2.368 161 D HA 0.175 4.290 4.640 -0.874 0.000 0.218 161 D C -0.085 176.304 176.300 0.148 0.000 1.112 161 D CA 0.138 54.178 54.000 0.067 0.000 0.834 161 D CB 0.029 40.865 40.800 0.060 0.000 0.953 161 D HN 0.207 nan 8.370 nan 0.000 0.505 162 C N 0.750 120.146 119.300 0.160 0.000 4.392 162 C HA -0.178 3.757 4.460 -0.874 0.000 0.280 162 C C 0.295 175.426 174.990 0.235 0.000 1.381 162 C CA -0.341 58.830 59.018 0.255 0.000 1.871 162 C CB -2.696 25.267 27.740 0.372 0.000 1.323 162 C HN 0.436 nan 8.230 nan 0.000 0.772 163 E N 0.158 120.450 120.200 0.152 0.000 2.259 163 E HA 0.594 4.419 4.350 -0.874 0.000 0.281 163 E C -0.060 176.524 176.600 -0.028 0.000 1.027 163 E CA -0.121 56.309 56.400 0.050 0.000 0.838 163 E CB 1.184 30.929 29.700 0.075 0.000 1.066 163 E HN 0.588 nan 8.360 nan 0.000 0.401 164 L N 2.619 123.776 121.223 -0.110 0.000 2.333 164 L HA 0.574 4.389 4.340 -0.874 0.000 0.269 164 L C -1.183 175.643 176.870 -0.073 0.000 1.010 164 L CA -0.675 54.108 54.840 -0.096 0.000 0.818 164 L CB 1.267 43.234 42.059 -0.153 0.000 1.306 164 L HN 0.426 nan 8.230 nan 0.000 0.430 165 K N 4.189 124.569 120.400 -0.035 0.000 2.464 165 K HA 0.523 4.318 4.320 -0.874 0.000 0.253 165 K C -1.361 175.251 176.600 0.020 0.000 0.933 165 K CA -0.551 55.734 56.287 -0.003 0.000 0.801 165 K CB 2.534 35.055 32.500 0.035 0.000 1.271 165 K HN 0.493 nan 8.250 nan 0.000 0.430 166 I N 3.973 124.565 120.570 0.036 0.000 2.428 166 I HA 0.238 3.884 4.170 -0.874 0.000 0.289 166 I C -0.314 175.959 176.117 0.260 0.000 1.019 166 I CA -0.484 60.884 61.300 0.113 0.000 1.351 166 I CB 0.553 38.598 38.000 0.076 0.000 1.412 166 I HN 0.267 nan 8.210 nan 0.000 0.513 167 L N 5.343 126.721 121.223 0.258 0.000 2.342 167 L HA 0.425 4.241 4.340 -0.874 0.000 0.271 167 L C -0.275 176.721 176.870 0.210 0.000 1.008 167 L CA -0.668 54.298 54.840 0.210 0.000 0.818 167 L CB 1.557 43.682 42.059 0.111 0.000 1.296 167 L HN 0.651 nan 8.230 nan 0.000 0.427 168 D N 0.669 121.017 120.400 -0.087 0.000 2.981 168 D HA -0.206 3.910 4.640 -0.874 0.000 0.223 168 D C -0.329 175.618 176.300 -0.589 0.000 1.151 168 D CA 0.915 54.767 54.000 -0.246 0.000 0.827 168 D CB -1.594 39.227 40.800 0.035 0.000 1.101 168 D HN 0.372 nan 8.370 nan 0.000 0.426 169 F N -1.532 118.082 119.950 -0.560 0.000 2.410 169 F HA 0.509 4.490 4.527 -0.910 0.000 0.334 169 F C 1.771 177.333 175.800 -0.396 0.000 1.134 169 F CA -0.238 57.277 58.000 -0.807 0.000 1.227 169 F CB 0.506 39.277 39.000 -0.382 0.000 1.194 169 F HN 0.018 nan 8.300 nan 0.000 0.571 170 G N 1.756 110.476 108.800 -0.132 0.000 2.175 170 G HA2 -0.297 3.139 3.960 -0.874 0.000 0.265 170 G HA3 -0.297 3.139 3.960 -0.874 0.000 0.265 170 G C 0.550 175.383 174.900 -0.112 0.000 0.979 170 G CA 0.649 45.727 45.100 -0.036 0.000 0.663 170 G HN 0.722 nan 8.290 nan 0.000 0.533 171 L N -0.439 120.659 121.223 -0.210 0.000 2.221 171 L HA 0.279 4.094 4.340 -0.874 0.000 0.202 171 L C 3.018 179.801 176.870 -0.145 0.000 1.074 171 L CA 1.010 55.715 54.840 -0.226 0.000 0.795 171 L CB -0.591 41.248 42.059 -0.366 0.000 0.960 171 L HN 0.299 nan 8.230 nan 0.000 0.458 172 A N 0.555 123.315 122.820 -0.100 0.000 2.309 172 A HA -0.118 3.677 4.320 -0.874 0.000 0.210 172 A C 1.169 178.732 177.584 -0.035 0.000 1.216 172 A CA 0.417 52.426 52.037 -0.046 0.000 0.731 172 A CB -0.835 18.167 19.000 0.004 0.000 0.762 172 A HN 0.321 nan 8.150 nan 0.000 0.497 186 R N -1.061 119.388 120.500 -0.085 0.000 2.599 186 R HA 0.204 4.019 4.340 -0.874 0.000 0.248 186 R C 0.126 176.545 176.300 0.197 0.000 0.970 186 R CA -0.255 55.854 56.100 0.015 0.000 1.188 186 R CB -0.350 29.912 30.300 -0.064 0.000 1.736 186 R HN 0.288 nan 8.270 nan 0.000 0.504 187 W N 0.759 122.010 121.300 -0.081 0.000 2.632 187 W HA 0.060 4.196 4.660 -0.874 0.000 0.248 187 W C 0.216 176.433 176.519 -0.503 0.000 1.259 187 W CA 0.609 57.761 57.345 -0.322 0.000 1.288 187 W CB -0.413 28.700 29.460 -0.579 0.000 1.136 187 W HN 0.223 nan 8.180 nan 0.000 0.640 188 Y N -1.447 119.071 120.300 0.362 0.000 2.626 188 Y HA 0.310 4.336 4.550 -0.873 0.000 0.248 188 Y C 1.034 177.133 175.900 0.331 0.000 1.147 188 Y CA -0.986 57.314 58.100 0.334 0.000 1.219 188 Y CB -0.175 38.402 38.460 0.194 0.000 1.279 188 Y HN -0.401 nan 8.280 nan 0.000 0.541 189 R N 1.632 122.310 120.500 0.296 0.000 2.308 189 R HA 0.585 4.401 4.340 -0.874 0.000 0.305 189 R C 0.316 176.521 176.300 -0.158 0.000 1.053 189 R CA -0.350 55.803 56.100 0.089 0.000 0.957 189 R CB 1.060 31.348 30.300 -0.019 0.000 1.022 189 R HN 0.216 nan 8.270 nan 0.000 0.461 190 A N 5.289 127.896 122.820 -0.354 0.000 2.520 190 A HA 0.090 3.885 4.320 -0.874 0.000 0.235 190 A C -1.335 175.732 177.584 -0.861 0.000 1.065 190 A CA -0.951 50.522 52.037 -0.940 0.000 0.764 190 A CB -0.022 18.669 19.000 -0.515 0.000 1.002 190 A HN 0.520 nan 8.150 nan 0.000 0.502 191 P HA -0.176 nan 4.420 nan 0.000 0.218 191 P C 1.157 177.999 177.300 -0.763 0.000 1.149 191 P CA 1.502 64.219 63.100 -0.639 0.000 0.817 191 P CB 0.046 31.499 31.700 -0.411 0.000 0.785 192 E N 0.637 120.180 120.200 -1.096 0.000 2.274 192 E HA -0.130 3.696 4.350 -0.874 0.000 0.194 192 E C 1.862 177.930 176.600 -0.887 0.000 0.996 192 E CA 0.753 56.191 56.400 -1.603 0.000 0.840 192 E CB -0.940 27.998 29.700 -1.269 0.000 0.772 192 E HN 0.326 nan 8.360 nan 0.000 0.491 193 I N -1.518 118.701 120.570 -0.585 0.000 3.728 193 I HA 0.069 3.715 4.170 -0.874 0.000 0.307 193 I C 1.772 177.708 176.117 -0.300 0.000 1.276 193 I CA 0.127 61.191 61.300 -0.394 0.000 1.285 193 I CB 0.021 37.783 38.000 -0.396 0.000 1.038 193 I HN -0.008 nan 8.210 nan 0.000 0.445 194 M N 0.365 119.768 119.600 -0.328 0.000 2.466 194 M HA 0.121 4.077 4.480 -0.874 0.000 0.265 194 M C 1.620 177.847 176.300 -0.122 0.000 1.122 194 M CA 1.019 56.217 55.300 -0.170 0.000 1.157 194 M CB 0.339 32.845 32.600 -0.158 0.000 1.352 194 M HN 0.259 nan 8.290 nan 0.000 0.464 195 L N -1.355 119.740 121.223 -0.213 0.000 2.640 195 L HA 0.216 4.032 4.340 -0.874 0.000 0.230 195 L C 0.103 176.939 176.870 -0.056 0.000 1.123 195 L CA -0.182 54.620 54.840 -0.063 0.000 0.900 195 L CB -0.335 41.865 42.059 0.234 0.000 1.146 195 L HN 0.298 nan 8.230 nan 0.000 0.484 196 N N -0.389 118.179 118.700 -0.220 0.000 2.800 196 N HA -0.162 4.054 4.740 -0.874 0.000 0.250 196 N C 0.312 175.789 175.510 -0.054 0.000 1.078 196 N CA 1.250 54.218 53.050 -0.138 0.000 0.804 196 N CB -1.124 37.329 38.487 -0.056 0.000 1.135 196 N HN 0.671 nan 8.380 nan 0.000 0.565 197 W N 0.890 122.165 121.300 -0.043 0.000 1.645 197 W HA 0.262 4.400 4.660 -0.871 0.000 0.602 197 W C 1.568 178.067 176.519 -0.033 0.000 1.821 197 W CA -0.573 56.752 57.345 -0.032 0.000 2.025 197 W CB -1.316 28.138 29.460 -0.010 0.000 2.869 197 W HN 0.112 nan 8.180 nan 0.000 0.806 198 M N 2.292 122.197 119.600 0.509 0.000 2.213 198 M HA -0.122 3.833 4.480 -0.874 0.000 0.467 198 M C 0.217 176.598 176.300 0.135 0.000 1.377 198 M CA 1.258 56.754 55.300 0.326 0.000 0.727 198 M CB -0.534 32.344 32.600 0.464 0.000 1.983 198 M HN 0.226 nan 8.290 nan 0.000 0.539 199 H N 4.317 123.413 119.070 0.043 0.000 3.209 199 H HA -0.100 3.931 4.556 -0.876 0.000 0.297 199 H C -0.551 174.749 175.328 -0.048 0.000 0.936 199 H CA 1.444 57.458 56.048 -0.058 0.000 1.392 199 H CB -0.120 29.589 29.762 -0.089 0.000 1.349 199 H HN 0.755 nan 8.280 nan 0.000 0.568 200 Y N 2.791 123.092 120.300 0.001 0.000 2.316 200 Y HA 0.261 4.284 4.550 -0.879 0.000 0.324 200 Y C 0.048 175.943 175.900 -0.009 0.000 1.267 200 Y CA -1.237 56.836 58.100 -0.044 0.000 1.311 200 Y CB 0.688 39.080 38.460 -0.113 0.000 1.267 200 Y HN 0.644 nan 8.280 nan 0.000 0.516 201 N N -0.338 118.522 118.700 0.266 0.000 3.379 201 N HA 0.231 4.446 4.740 -0.874 0.000 0.350 201 N C 0.146 175.733 175.510 0.129 0.000 1.553 201 N CA -0.742 52.395 53.050 0.145 0.000 0.712 201 N CB 0.415 38.932 38.487 0.051 0.000 1.880 201 N HN 0.689 nan 8.380 nan 0.000 0.648 202 Q N -0.873 118.902 119.800 -0.042 0.000 2.291 202 Q HA -0.073 3.742 4.340 -0.874 0.000 0.205 202 Q C 0.880 176.808 176.000 -0.119 0.000 0.970 202 Q CA 1.771 57.412 55.803 -0.270 0.000 0.876 202 Q CB -0.541 27.807 28.738 -0.650 0.000 0.935 202 Q HN 0.872 nan 8.270 nan 0.000 0.455 203 T N -1.354 113.212 114.554 0.020 0.000 3.155 203 T HA -0.051 3.775 4.350 -0.874 0.000 0.264 203 T C 1.908 176.696 174.700 0.147 0.000 1.160 203 T CA 0.828 62.998 62.100 0.116 0.000 1.075 203 T CB -0.578 68.366 68.868 0.127 0.000 0.921 203 T HN 0.269 nan 8.240 nan 0.000 0.533 204 V N -0.156 119.812 119.914 0.090 0.000 2.490 204 V HA -0.119 3.476 4.120 -0.874 0.000 0.250 204 V C 2.011 178.194 176.094 0.147 0.000 1.061 204 V CA 1.878 64.214 62.300 0.059 0.000 1.064 204 V CB -0.689 31.079 31.823 -0.091 0.000 0.670 204 V HN 0.252 nan 8.190 nan 0.000 0.461 205 D N 0.549 121.056 120.400 0.177 0.000 2.183 205 D HA 0.008 4.124 4.640 -0.874 0.000 0.203 205 D C 2.211 178.629 176.300 0.197 0.000 0.969 205 D CA 1.253 55.375 54.000 0.203 0.000 0.842 205 D CB -0.062 40.914 40.800 0.293 0.000 0.957 205 D HN 0.441 nan 8.370 nan 0.000 0.484 206 I N 0.315 121.019 120.570 0.223 0.000 2.286 206 I HA -0.209 3.437 4.170 -0.874 0.000 0.248 206 I C 2.358 178.605 176.117 0.216 0.000 1.115 206 I CA 0.711 62.125 61.300 0.190 0.000 1.392 206 I CB -0.769 37.341 38.000 0.184 0.000 1.065 206 I HN 0.268 nan 8.210 nan 0.000 0.418 207 W N 2.257 123.616 121.300 0.097 0.000 2.381 207 W HA -0.176 3.959 4.660 -0.876 0.000 0.301 207 W C 2.475 179.081 176.519 0.146 0.000 1.205 207 W CA 1.536 58.953 57.345 0.120 0.000 1.285 207 W CB -0.241 29.278 29.460 0.098 0.000 1.133 207 W HN 0.081 nan 8.180 nan 0.000 0.521 208 S N 0.903 116.824 115.700 0.369 0.000 2.368 208 S HA -0.188 3.758 4.470 -0.874 0.000 0.225 208 S C 1.885 176.576 174.600 0.152 0.000 1.030 208 S CA 1.711 60.092 58.200 0.301 0.000 0.999 208 S CB -0.776 62.545 63.200 0.203 0.000 0.844 208 S HN 0.109 nan 8.310 nan 0.000 0.459 209 V N 1.851 121.812 119.914 0.079 0.000 2.392 209 V HA -0.176 3.419 4.120 -0.874 0.000 0.249 209 V C 2.601 178.691 176.094 -0.007 0.000 1.059 209 V CA 1.906 64.219 62.300 0.022 0.000 1.051 209 V CB -1.584 30.249 31.823 0.017 0.000 0.658 209 V HN 0.588 nan 8.190 nan 0.000 0.455 210 G N -0.802 107.966 108.800 -0.053 0.000 2.433 210 G HA2 -0.274 3.161 3.960 -0.874 0.000 0.216 210 G HA3 -0.274 3.161 3.960 -0.874 0.000 0.216 210 G C 1.719 176.520 174.900 -0.165 0.000 1.186 210 G CA 1.374 46.382 45.100 -0.153 0.000 0.779 210 G HN 0.559 nan 8.290 nan 0.000 0.543 211 C N 0.231 119.454 119.300 -0.128 0.000 2.422 211 C HA 0.077 4.013 4.460 -0.874 0.000 0.279 211 C C 2.811 177.857 174.990 0.094 0.000 1.305 211 C CA 0.349 59.341 59.018 -0.044 0.000 1.757 211 C CB -1.020 26.788 27.740 0.112 0.000 1.962 211 C HN 0.448 nan 8.230 nan 0.000 0.499 212 I N 0.364 121.018 120.570 0.139 0.000 2.277 212 I HA -0.199 3.447 4.170 -0.874 0.000 0.243 212 I C 2.640 178.765 176.117 0.014 0.000 1.094 212 I CA 1.436 62.796 61.300 0.100 0.000 1.393 212 I CB -0.405 37.603 38.000 0.014 0.000 1.078 212 I HN 0.293 nan 8.210 nan 0.000 0.417 213 M N 0.763 120.348 119.600 -0.025 0.000 2.108 213 M HA -0.223 3.733 4.480 -0.874 0.000 0.261 213 M C 2.332 178.566 176.300 -0.109 0.000 1.066 213 M CA 2.193 57.462 55.300 -0.051 0.000 1.107 213 M CB -0.112 32.453 32.600 -0.060 0.000 1.356 213 M HN 0.252 nan 8.290 nan 0.000 0.406 214 A N 0.080 122.804 122.820 -0.159 0.000 1.877 214 A HA -0.239 3.557 4.320 -0.874 0.000 0.216 214 A C 2.011 179.580 177.584 -0.026 0.000 1.186 214 A CA 2.004 53.939 52.037 -0.171 0.000 0.620 214 A CB -1.017 17.892 19.000 -0.153 0.000 0.822 214 A HN 0.725 nan 8.150 nan 0.000 0.443 215 E N -0.368 119.822 120.200 -0.016 0.000 2.153 215 E HA -0.150 3.676 4.350 -0.874 0.000 0.194 215 E C 1.887 178.494 176.600 0.013 0.000 0.988 215 E CA 0.845 57.252 56.400 0.013 0.000 0.811 215 E CB -0.176 29.568 29.700 0.072 0.000 0.746 215 E HN 0.622 nan 8.360 nan 0.000 0.466 216 L N 0.254 121.475 121.223 -0.003 0.000 2.093 216 L HA -0.154 3.662 4.340 -0.874 0.000 0.208 216 L C 2.310 179.175 176.870 -0.009 0.000 1.085 216 L CA 0.728 55.556 54.840 -0.020 0.000 0.755 216 L CB -0.051 41.986 42.059 -0.037 0.000 0.904 216 L HN 0.246 nan 8.230 nan 0.000 0.435 217 L N -1.375 119.845 121.223 -0.005 0.000 2.162 217 L HA -0.099 3.717 4.340 -0.874 0.000 0.205 217 L C 2.629 179.523 176.870 0.041 0.000 1.086 217 L CA 1.514 56.364 54.840 0.015 0.000 0.778 217 L CB -0.649 41.397 42.059 -0.021 0.000 0.928 217 L HN 0.357 nan 8.230 nan 0.000 0.446 218 T N -3.880 110.704 114.554 0.050 0.000 3.031 218 T HA 0.189 4.015 4.350 -0.874 0.000 0.254 218 T C 1.574 176.280 174.700 0.010 0.000 1.060 218 T CA 0.717 62.841 62.100 0.040 0.000 1.135 218 T CB 0.493 69.387 68.868 0.042 0.000 0.896 218 T HN 0.412 nan 8.240 nan 0.000 0.472 219 G N 1.956 110.762 108.800 0.009 0.000 2.175 219 G HA2 -0.173 3.263 3.960 -0.874 0.000 0.244 219 G HA3 -0.173 3.263 3.960 -0.874 0.000 0.244 219 G C 0.071 174.971 174.900 -0.001 0.000 0.982 219 G CA 0.001 45.107 45.100 0.009 0.000 0.641 219 G HN 0.806 nan 8.290 nan 0.000 0.527 220 R N 0.207 120.693 120.500 -0.023 0.000 2.807 220 R HA 0.584 4.399 4.340 -0.874 0.000 0.276 220 R C -0.507 175.740 176.300 -0.087 0.000 0.979 220 R CA -0.500 55.566 56.100 -0.057 0.000 0.928 220 R CB 0.509 30.753 30.300 -0.094 0.000 1.191 220 R HN 0.131 nan 8.270 nan 0.000 0.471 221 T N 2.637 117.113 114.554 -0.130 0.000 2.784 221 T HA 0.001 3.826 4.350 -0.874 0.000 0.291 221 T C 1.587 176.081 174.700 -0.343 0.000 0.942 221 T CA -0.317 61.654 62.100 -0.214 0.000 1.161 221 T CB 0.444 69.070 68.868 -0.403 0.000 0.885 221 T HN 0.408 nan 8.240 nan 0.000 0.534 222 L N 3.167 124.162 121.223 -0.380 0.000 1.971 222 L HA 0.039 3.855 4.340 -0.874 0.000 0.215 222 L C 0.476 176.867 176.870 -0.798 0.000 1.072 222 L CA 1.928 56.377 54.840 -0.653 0.000 0.758 222 L CB -0.304 41.260 42.059 -0.825 0.000 0.889 222 L HN 0.652 nan 8.230 nan 0.000 0.433 223 F N 0.742 120.521 119.950 -0.285 0.000 2.449 223 F HA 0.387 4.389 4.527 -0.875 0.000 0.329 223 F C -1.953 173.502 175.800 -0.575 0.000 1.245 223 F CA -2.686 55.141 58.000 -0.289 0.000 1.193 223 F CB -0.054 38.885 39.000 -0.101 0.000 1.425 223 F HN 0.068 nan 8.300 nan 0.000 0.544 224 P HA 0.104 nan 4.420 nan 0.000 0.225 224 P C 0.848 177.721 177.300 -0.712 0.000 1.768 224 P CA 0.239 62.550 63.100 -1.315 0.000 0.943 224 P CB 0.009 31.136 31.700 -0.955 0.000 1.936 225 G N 0.972 109.537 108.800 -0.392 0.000 2.771 225 G HA2 0.114 3.549 3.960 -0.874 0.000 0.242 225 G HA3 0.114 3.549 3.960 -0.874 0.000 0.242 225 G C 0.845 175.831 174.900 0.142 0.000 1.233 225 G CA 0.361 45.448 45.100 -0.021 0.000 0.858 225 G HN 0.359 nan 8.290 nan 0.000 0.591 226 T N -3.216 111.410 114.554 0.120 0.000 3.111 226 T HA 0.292 4.118 4.350 -0.874 0.000 0.284 226 T C 0.047 174.818 174.700 0.118 0.000 0.983 226 T CA 0.662 62.844 62.100 0.137 0.000 0.900 226 T CB 0.003 68.924 68.868 0.089 0.000 1.132 226 T HN 0.913 nan 8.240 nan 0.000 0.531 227 D N -0.701 119.765 120.400 0.109 0.000 2.926 227 D HA 0.028 4.144 4.640 -0.874 0.000 0.272 227 D C -0.330 176.023 176.300 0.089 0.000 1.172 227 D CA -0.402 53.665 54.000 0.111 0.000 0.731 227 D CB 0.214 41.080 40.800 0.109 0.000 1.282 227 D HN -0.044 nan 8.370 nan 0.000 0.430 228 H N 0.406 119.496 119.070 0.032 0.000 2.265 228 H HA -0.072 3.959 4.556 -0.875 0.000 0.295 228 H C 1.886 177.211 175.328 -0.004 0.000 1.084 228 H CA 2.366 58.416 56.048 0.004 0.000 1.261 228 H CB -0.071 29.674 29.762 -0.029 0.000 1.360 228 H HN 0.289 nan 8.280 nan 0.000 0.487 229 I N 0.651 121.303 120.570 0.136 0.000 2.151 229 I HA -0.253 3.393 4.170 -0.874 0.000 0.243 229 I C 2.079 178.254 176.117 0.098 0.000 1.080 229 I CA 1.699 63.056 61.300 0.094 0.000 1.339 229 I CB -0.847 37.213 38.000 0.100 0.000 1.039 229 I HN 0.365 nan 8.210 nan 0.000 0.409 230 D N -0.717 119.732 120.400 0.082 0.000 2.310 230 D HA -0.216 3.900 4.640 -0.874 0.000 0.212 230 D C 2.067 178.394 176.300 0.046 0.000 0.965 230 D CA 0.833 54.872 54.000 0.064 0.000 0.879 230 D CB 0.063 40.897 40.800 0.057 0.000 0.921 230 D HN 0.307 nan 8.370 nan 0.000 0.510 231 Q N -0.438 119.384 119.800 0.036 0.000 2.049 231 Q HA -0.011 3.805 4.340 -0.874 0.000 0.198 231 Q C 1.857 177.843 176.000 -0.023 0.000 0.971 231 Q CA 0.928 56.735 55.803 0.006 0.000 0.833 231 Q CB -0.531 28.193 28.738 -0.023 0.000 0.896 231 Q HN 0.264 nan 8.270 nan 0.000 0.434 232 L N 0.563 121.790 121.223 0.007 0.000 2.127 232 L HA -0.136 3.680 4.340 -0.874 0.000 0.211 232 L C 2.013 178.918 176.870 0.058 0.000 1.089 232 L CA 1.685 56.547 54.840 0.037 0.000 0.757 232 L CB -0.710 41.427 42.059 0.130 0.000 0.899 232 L HN 0.143 nan 8.230 nan 0.000 0.434 233 K N -0.748 119.694 120.400 0.071 0.000 1.978 233 K HA -0.144 3.651 4.320 -0.874 0.000 0.214 233 K C 2.030 178.654 176.600 0.041 0.000 1.049 233 K CA 1.541 57.866 56.287 0.064 0.000 0.939 233 K CB -0.472 32.065 32.500 0.061 0.000 0.721 233 K HN 0.146 nan 8.250 nan 0.000 0.441 234 L N 0.372 121.616 121.223 0.037 0.000 2.042 234 L HA -0.204 3.612 4.340 -0.874 0.000 0.210 234 L C 2.262 179.163 176.870 0.052 0.000 1.076 234 L CA 1.318 56.212 54.840 0.090 0.000 0.749 234 L CB -0.436 41.715 42.059 0.153 0.000 0.893 234 L HN 0.215 nan 8.230 nan 0.000 0.432 235 I N -0.624 119.793 120.570 -0.254 0.000 2.179 235 I HA -0.312 3.333 4.170 -0.874 0.000 0.242 235 I C 2.319 178.402 176.117 -0.057 0.000 1.088 235 I CA 1.442 62.407 61.300 -0.559 0.000 1.357 235 I CB -0.245 37.465 38.000 -0.484 0.000 1.051 235 I HN 0.217 nan 8.210 nan 0.000 0.409 236 L N 0.057 121.289 121.223 0.014 0.000 2.217 236 L HA -0.145 3.670 4.340 -0.874 0.000 0.211 236 L C 2.647 179.572 176.870 0.091 0.000 1.107 236 L CA 0.800 55.685 54.840 0.075 0.000 0.783 236 L CB -0.482 41.616 42.059 0.065 0.000 0.919 236 L HN 0.194 nan 8.230 nan 0.000 0.442 237 R N 0.371 120.923 120.500 0.087 0.000 2.120 237 R HA -0.192 3.623 4.340 -0.874 0.000 0.234 237 R C 2.167 178.537 176.300 0.117 0.000 1.123 237 R CA 1.423 57.574 56.100 0.086 0.000 0.975 237 R CB -0.023 30.321 30.300 0.074 0.000 0.866 237 R HN 0.282 nan 8.270 nan 0.000 0.446 238 L N -0.479 120.857 121.223 0.189 0.000 2.286 238 L HA 0.047 3.863 4.340 -0.874 0.000 0.203 238 L C 1.767 178.827 176.870 0.317 0.000 1.068 238 L CA 0.664 55.636 54.840 0.220 0.000 0.811 238 L CB 0.382 42.592 42.059 0.252 0.000 0.989 238 L HN 0.066 nan 8.230 nan 0.000 0.467 239 V N -1.821 118.292 119.914 0.331 0.000 3.406 239 V HA 0.486 4.082 4.120 -0.874 0.000 0.263 239 V C 1.095 177.320 176.094 0.218 0.000 1.172 239 V CA 0.115 62.621 62.300 0.344 0.000 1.140 239 V CB -1.660 30.405 31.823 0.403 0.000 0.784 239 V HN 0.582 nan 8.190 nan 0.000 0.467 240 G N 1.325 110.223 108.800 0.164 0.000 2.731 240 G HA2 -0.097 3.339 3.960 -0.874 0.000 0.686 240 G HA3 -0.097 3.339 3.960 -0.874 0.000 0.686 240 G C -0.129 174.817 174.900 0.077 0.000 1.395 240 G CA -0.125 45.036 45.100 0.103 0.000 0.870 240 G HN 1.510 nan 8.290 nan 0.000 0.591 241 T N 0.385 114.960 114.554 0.035 0.000 2.906 241 T HA 0.489 4.315 4.350 -0.874 0.000 0.320 241 T C -1.722 172.973 174.700 -0.009 0.000 1.088 241 T CA -0.232 61.868 62.100 -0.001 0.000 1.120 241 T CB 0.857 69.703 68.868 -0.036 0.000 1.000 241 T HN 0.590 nan 8.240 nan 0.000 0.550 242 P HA 0.272 nan 4.420 nan 0.000 0.264 242 P C 0.616 177.878 177.300 -0.063 0.000 1.193 242 P CA -0.013 63.042 63.100 -0.076 0.000 0.763 242 P CB 0.059 31.640 31.700 -0.198 0.000 0.810 243 G N 1.866 110.646 108.800 -0.034 0.000 2.580 243 G HA2 0.352 3.788 3.960 -0.874 0.000 0.278 243 G HA3 0.352 3.788 3.960 -0.874 0.000 0.278 243 G C 1.153 176.030 174.900 -0.038 0.000 1.212 243 G CA -0.086 44.998 45.100 -0.027 0.000 0.939 243 G HN 0.470 nan 8.290 nan 0.000 0.513 244 A N -0.823 121.980 122.820 -0.029 0.000 1.940 244 A HA -0.111 3.684 4.320 -0.874 0.000 0.219 244 A C 2.066 179.636 177.584 -0.023 0.000 1.176 244 A CA 2.202 54.221 52.037 -0.029 0.000 0.631 244 A CB -0.555 18.433 19.000 -0.021 0.000 0.814 244 A HN 0.817 nan 8.150 nan 0.000 0.446 245 E N -0.721 119.472 120.200 -0.012 0.000 2.077 245 E HA -0.204 3.621 4.350 -0.874 0.000 0.193 245 E C 1.886 178.485 176.600 -0.002 0.000 0.989 245 E CA 1.396 57.796 56.400 -0.001 0.000 0.800 245 E CB -0.202 29.505 29.700 0.011 0.000 0.746 245 E HN 0.424 nan 8.360 nan 0.000 0.452 246 L N 0.982 122.197 121.223 -0.013 0.000 1.988 246 L HA -0.112 3.703 4.340 -0.874 0.000 0.207 246 L C 2.257 179.085 176.870 -0.070 0.000 1.071 246 L CA 1.595 56.420 54.840 -0.025 0.000 0.744 246 L CB -0.889 41.144 42.059 -0.045 0.000 0.893 246 L HN 0.264 nan 8.230 nan 0.000 0.433 247 L N 0.111 121.270 121.223 -0.106 0.000 2.089 247 L HA -0.262 3.554 4.340 -0.874 0.000 0.213 247 L C 2.415 179.245 176.870 -0.068 0.000 1.079 247 L CA 2.221 56.988 54.840 -0.122 0.000 0.758 247 L CB -1.227 40.764 42.059 -0.112 0.000 0.891 247 L HN 0.363 nan 8.230 nan 0.000 0.433 248 K N 0.535 120.912 120.400 -0.038 0.000 2.362 248 K HA -0.136 3.659 4.320 -0.874 0.000 0.200 248 K C 1.750 178.350 176.600 -0.000 0.000 1.046 248 K CA 1.343 57.620 56.287 -0.017 0.000 0.952 248 K CB -0.154 32.340 32.500 -0.010 0.000 0.753 248 K HN 0.179 nan 8.250 nan 0.000 0.466 249 K N 0.211 120.617 120.400 0.009 0.000 2.367 249 K HA 0.250 4.046 4.320 -0.874 0.000 0.194 249 K C -0.373 176.266 176.600 0.065 0.000 1.027 249 K CA -0.066 56.245 56.287 0.041 0.000 1.075 249 K CB 0.358 32.894 32.500 0.059 0.000 0.845 249 K HN 0.089 nan 8.250 nan 0.000 0.529 250 I N 1.769 122.359 120.570 0.032 0.000 2.322 250 I HA -0.050 3.595 4.170 -0.874 0.000 0.292 250 I C 1.172 177.318 176.117 0.048 0.000 1.060 250 I CA -0.129 61.202 61.300 0.051 0.000 1.309 250 I CB 1.448 39.411 38.000 -0.062 0.000 1.415 250 I HN 0.121 nan 8.210 nan 0.000 0.492 251 S N 2.516 118.266 115.700 0.084 0.000 2.395 251 S HA -0.078 3.868 4.470 -0.874 0.000 0.225 251 S C 1.225 175.858 174.600 0.056 0.000 1.027 251 S CA 0.049 58.288 58.200 0.066 0.000 0.965 251 S CB -0.163 63.087 63.200 0.084 0.000 0.812 251 S HN 0.620 nan 8.310 nan 0.000 0.482 252 S N 1.920 117.664 115.700 0.074 0.000 2.596 252 S HA -0.004 3.941 4.470 -0.874 0.000 0.298 252 S C 1.058 175.685 174.600 0.045 0.000 1.255 252 S CA -0.312 57.927 58.200 0.065 0.000 1.083 252 S CB 0.298 63.557 63.200 0.098 0.000 0.837 252 S HN 0.520 nan 8.310 nan 0.000 0.499 253 E N 3.636 123.856 120.200 0.034 0.000 2.072 253 E HA -0.120 3.706 4.350 -0.874 0.000 0.191 253 E C 1.930 178.550 176.600 0.032 0.000 0.985 253 E CA 1.247 57.662 56.400 0.024 0.000 0.801 253 E CB -0.324 29.387 29.700 0.019 0.000 0.750 253 E HN 0.783 nan 8.360 nan 0.000 0.452 254 S N -0.297 115.428 115.700 0.042 0.000 2.382 254 S HA -0.113 3.832 4.470 -0.874 0.000 0.228 254 S C 1.955 176.605 174.600 0.084 0.000 1.027 254 S CA 1.215 59.447 58.200 0.054 0.000 0.991 254 S CB -0.132 63.093 63.200 0.042 0.000 0.823 254 S HN 0.398 nan 8.310 nan 0.000 0.469 255 A N 1.524 124.398 122.820 0.089 0.000 1.929 255 A HA 0.049 3.844 4.320 -0.874 0.000 0.216 255 A C 2.232 179.836 177.584 0.034 0.000 1.176 255 A CA 0.969 53.071 52.037 0.108 0.000 0.628 255 A CB -0.476 18.619 19.000 0.158 0.000 0.816 255 A HN 0.574 nan 8.150 nan 0.000 0.444 256 R N -0.093 120.407 120.500 0.000 0.000 2.092 256 R HA -0.092 3.723 4.340 -0.874 0.000 0.231 256 R C 1.688 177.977 176.300 -0.018 0.000 1.119 256 R CA 1.368 57.445 56.100 -0.039 0.000 0.970 256 R CB -0.354 29.927 30.300 -0.032 0.000 0.864 256 R HN 0.507 nan 8.270 nan 0.000 0.440 257 N N 0.377 119.089 118.700 0.021 0.000 2.166 257 N HA -0.208 4.007 4.740 -0.874 0.000 0.186 257 N C 1.556 177.083 175.510 0.028 0.000 1.019 257 N CA 1.198 54.260 53.050 0.021 0.000 0.856 257 N CB -0.430 38.079 38.487 0.036 0.000 0.993 257 N HN 0.301 nan 8.380 nan 0.000 0.426 258 Y N 1.434 121.714 120.300 -0.033 0.000 2.133 258 Y HA -0.044 3.982 4.550 -0.873 0.000 0.287 258 Y C 2.182 178.051 175.900 -0.051 0.000 1.134 258 Y CA 1.194 59.277 58.100 -0.027 0.000 1.133 258 Y CB -0.466 37.992 38.460 -0.003 0.000 0.987 258 Y HN -0.118 nan 8.280 nan 0.000 0.502 259 I N 0.704 121.172 120.570 -0.170 0.000 2.163 259 I HA -0.361 3.285 4.170 -0.874 0.000 0.243 259 I C 2.371 178.339 176.117 -0.249 0.000 1.085 259 I CA 1.877 63.014 61.300 -0.272 0.000 1.347 259 I CB -0.558 37.316 38.000 -0.211 0.000 1.044 259 I HN 0.274 nan 8.210 nan 0.000 0.408 260 Q N -0.180 119.519 119.800 -0.168 0.000 2.437 260 Q HA -0.145 3.671 4.340 -0.874 0.000 0.210 260 Q C 2.170 178.091 176.000 -0.131 0.000 0.972 260 Q CA 1.439 57.166 55.803 -0.127 0.000 0.903 260 Q CB -0.071 28.616 28.738 -0.085 0.000 0.967 260 Q HN 0.623 nan 8.270 nan 0.000 0.486 261 S N -0.945 114.647 115.700 -0.179 0.000 2.503 261 S HA 0.104 4.049 4.470 -0.874 0.000 0.217 261 S C 0.666 175.151 174.600 -0.191 0.000 0.999 261 S CA -0.318 57.787 58.200 -0.159 0.000 0.914 261 S CB 0.115 63.229 63.200 -0.142 0.000 0.782 261 S HN 0.128 nan 8.310 nan 0.000 0.520 262 L N 1.702 122.763 121.223 -0.271 0.000 2.453 262 L HA 0.366 4.181 4.340 -0.874 0.000 0.261 262 L C 0.779 177.567 176.870 -0.137 0.000 1.179 262 L CA -0.439 54.260 54.840 -0.235 0.000 0.813 262 L CB 0.662 42.536 42.059 -0.308 0.000 1.110 262 L HN 0.054 nan 8.230 nan 0.000 0.466 263 T N 1.243 115.740 114.554 -0.096 0.000 2.794 263 T HA 0.093 3.919 4.350 -0.874 0.000 0.296 263 T C 0.013 174.682 174.700 -0.052 0.000 0.949 263 T CA -0.594 61.469 62.100 -0.062 0.000 1.101 263 T CB 0.560 69.403 68.868 -0.043 0.000 0.905 263 T HN 0.467 nan 8.240 nan 0.000 0.516 264 Q N 4.048 123.821 119.800 -0.045 0.000 2.348 264 Q HA 0.174 3.990 4.340 -0.874 0.000 0.331 264 Q C -0.771 175.219 176.000 -0.017 0.000 1.099 264 Q CA 1.319 57.102 55.803 -0.033 0.000 1.021 264 Q CB 0.169 28.891 28.738 -0.027 0.000 1.166 264 Q HN 0.726 nan 8.270 nan 0.000 0.393 265 M N 5.417 125.013 119.600 -0.006 0.000 2.322 265 M HA 0.439 4.395 4.480 -0.874 0.000 0.286 265 M C -2.401 173.915 176.300 0.026 0.000 1.111 265 M CA -1.951 53.356 55.300 0.011 0.000 0.941 265 M CB 2.646 35.257 32.600 0.018 0.000 1.671 265 M HN 0.515 nan 8.290 nan 0.000 0.470 266 P HA 0.246 nan 4.420 nan 0.000 0.277 266 P C -1.668 175.676 177.300 0.072 0.000 1.240 266 P CA -0.523 62.603 63.100 0.043 0.000 0.798 266 P CB 0.650 32.371 31.700 0.036 0.000 0.979 267 K N 2.500 122.951 120.400 0.085 0.000 2.270 267 K HA 0.296 4.091 4.320 -0.874 0.000 0.276 267 K C -0.002 176.685 176.600 0.144 0.000 1.023 267 K CA -0.136 56.231 56.287 0.134 0.000 0.955 267 K CB 0.153 32.722 32.500 0.115 0.000 0.975 267 K HN 0.334 nan 8.250 nan 0.000 0.471 268 M N 2.672 122.402 119.600 0.216 0.000 2.227 268 M HA 0.135 4.091 4.480 -0.874 0.000 0.316 268 M C 0.137 176.604 176.300 0.279 0.000 1.144 268 M CA -0.659 54.758 55.300 0.196 0.000 1.121 268 M CB 0.865 33.553 32.600 0.147 0.000 1.440 268 M HN 0.684 nan 8.290 nan 0.000 0.473 269 N N 0.668 119.489 118.700 0.201 0.000 2.408 269 N HA 0.134 4.350 4.740 -0.874 0.000 0.257 269 N C -0.076 175.639 175.510 0.342 0.000 1.064 269 N CA 0.049 53.225 53.050 0.211 0.000 0.952 269 N CB 0.347 38.900 38.487 0.110 0.000 1.093 269 N HN 0.423 nan 8.380 nan 0.000 0.490 270 F N 2.095 122.093 119.950 0.080 0.000 2.333 270 F HA 0.007 4.009 4.527 -0.875 0.000 0.300 270 F C 2.172 178.073 175.800 0.168 0.000 1.083 270 F CA 0.579 58.681 58.000 0.170 0.000 1.395 270 F CB -1.110 38.036 39.000 0.242 0.000 1.056 270 F HN 0.665 nan 8.300 nan 0.000 0.529 271 A N 0.421 123.403 122.820 0.269 0.000 1.930 271 A HA -0.162 3.633 4.320 -0.874 0.000 0.217 271 A C 1.732 179.372 177.584 0.093 0.000 1.175 271 A CA 1.587 53.719 52.037 0.158 0.000 0.627 271 A CB -0.636 18.425 19.000 0.101 0.000 0.815 271 A HN 0.352 nan 8.150 nan 0.000 0.443 272 N N -0.381 118.358 118.700 0.063 0.000 2.313 272 N HA 0.149 4.365 4.740 -0.874 0.000 0.207 272 N C 0.704 176.169 175.510 -0.076 0.000 1.141 272 N CA 0.531 53.581 53.050 0.001 0.000 0.830 272 N CB 0.897 39.387 38.487 0.006 0.000 1.008 272 N HN 0.316 nan 8.380 nan 0.000 0.481 273 V N -0.872 118.958 119.914 -0.140 0.000 3.137 273 V HA 0.223 3.818 4.120 -0.874 0.000 0.236 273 V C -0.058 175.665 176.094 -0.619 0.000 1.260 273 V CA 0.366 62.408 62.300 -0.430 0.000 1.244 273 V CB 0.116 31.562 31.823 -0.627 0.000 1.016 273 V HN -0.024 nan 8.190 nan 0.000 0.477 274 F N 2.364 122.255 119.950 -0.097 0.000 2.611 274 F HA 0.455 4.458 4.527 -0.873 0.000 0.321 274 F C 0.577 176.345 175.800 -0.052 0.000 1.208 274 F CA -0.715 57.230 58.000 -0.092 0.000 1.249 274 F CB -0.310 38.630 39.000 -0.100 0.000 1.514 274 F HN -0.014 nan 8.300 nan 0.000 0.561 275 I N 1.627 122.205 120.570 0.013 0.000 2.978 275 I HA -0.034 3.611 4.170 -0.874 0.000 0.293 275 I C 1.369 177.510 176.117 0.039 0.000 1.218 275 I CA 1.109 62.419 61.300 0.016 0.000 1.393 275 I CB -0.779 37.209 38.000 -0.021 0.000 1.394 275 I HN 0.777 nan 8.210 nan 0.000 0.541 276 G N 4.352 113.178 108.800 0.044 0.000 2.268 276 G HA2 -0.245 3.190 3.960 -0.874 0.000 0.240 276 G HA3 -0.245 3.190 3.960 -0.874 0.000 0.240 276 G C 0.575 175.504 174.900 0.048 0.000 1.010 276 G CA 0.073 45.198 45.100 0.041 0.000 0.618 276 G HN 1.064 nan 8.290 nan 0.000 0.516 277 A N 0.356 123.214 122.820 0.063 0.000 2.507 277 A HA 0.442 4.238 4.320 -0.874 0.000 0.235 277 A C 0.786 178.380 177.584 0.018 0.000 1.070 277 A CA 0.821 52.880 52.037 0.038 0.000 0.768 277 A CB 0.046 19.057 19.000 0.018 0.000 1.011 277 A HN 1.319 nan 8.150 nan 0.000 0.502 278 N N 2.382 121.091 118.700 0.016 0.000 2.359 278 N HA 0.003 4.218 4.740 -0.874 0.000 0.261 278 N C -1.211 174.284 175.510 -0.025 0.000 1.267 278 N CA -1.240 51.829 53.050 0.030 0.000 0.864 278 N CB 0.495 39.054 38.487 0.119 0.000 1.063 278 N HN 0.286 nan 8.380 nan 0.000 0.474 279 P HA -0.242 nan 4.420 nan 0.000 0.219 279 P C 1.353 178.633 177.300 -0.034 0.000 1.161 279 P CA 1.675 64.775 63.100 -0.000 0.000 0.909 279 P CB 0.060 31.773 31.700 0.021 0.000 0.793 280 L N -0.961 120.254 121.223 -0.014 0.000 2.191 280 L HA -0.116 3.700 4.340 -0.874 0.000 0.212 280 L C 2.781 179.468 176.870 -0.305 0.000 1.103 280 L CA 1.876 56.714 54.840 -0.004 0.000 0.769 280 L CB -1.727 40.420 42.059 0.147 0.000 0.908 280 L HN -0.054 nan 8.230 nan 0.000 0.438 281 A N 0.085 122.579 122.820 -0.544 0.000 1.858 281 A HA -0.136 3.660 4.320 -0.874 0.000 0.216 281 A C 2.350 179.614 177.584 -0.534 0.000 1.190 281 A CA 1.990 53.465 52.037 -0.937 0.000 0.617 281 A CB -1.034 17.530 19.000 -0.727 0.000 0.827 281 A HN 0.187 nan 8.150 nan 0.000 0.443 282 V N 0.735 120.472 119.914 -0.294 0.000 2.469 282 V HA -0.295 3.301 4.120 -0.874 0.000 0.251 282 V C 2.208 178.245 176.094 -0.094 0.000 1.064 282 V CA 2.536 64.757 62.300 -0.132 0.000 1.066 282 V CB -1.101 30.744 31.823 0.037 0.000 0.667 282 V HN 0.774 nan 8.190 nan 0.000 0.461 283 D N -0.163 120.175 120.400 -0.105 0.000 2.097 283 D HA -0.173 3.943 4.640 -0.874 0.000 0.197 283 D C 1.977 178.212 176.300 -0.108 0.000 0.984 283 D CA 1.008 54.986 54.000 -0.037 0.000 0.826 283 D CB -0.072 40.786 40.800 0.096 0.000 0.973 283 D HN 0.261 nan 8.370 nan 0.000 0.460 284 L N 0.381 121.396 121.223 -0.346 0.000 2.017 284 L HA -0.037 3.778 4.340 -0.874 0.000 0.208 284 L C 2.122 178.839 176.870 -0.254 0.000 1.073 284 L CA 1.441 55.979 54.840 -0.503 0.000 0.745 284 L CB -0.749 40.843 42.059 -0.778 0.000 0.894 284 L HN 0.235 nan 8.230 nan 0.000 0.432 285 L N -0.617 120.453 121.223 -0.254 0.000 1.971 285 L HA -0.310 3.505 4.340 -0.874 0.000 0.215 285 L C 2.562 179.435 176.870 0.004 0.000 1.072 285 L CA 1.949 56.707 54.840 -0.137 0.000 0.758 285 L CB -0.619 41.309 42.059 -0.220 0.000 0.889 285 L HN 0.319 nan 8.230 nan 0.000 0.433 286 E N -0.094 120.061 120.200 -0.074 0.000 2.147 286 E HA -0.261 3.564 4.350 -0.874 0.000 0.199 286 E C 2.090 178.587 176.600 -0.171 0.000 1.005 286 E CA 1.387 57.557 56.400 -0.384 0.000 0.810 286 E CB 0.101 29.512 29.700 -0.481 0.000 0.736 286 E HN 0.300 nan 8.360 nan 0.000 0.460 287 K N -0.803 119.548 120.400 -0.082 0.000 2.366 287 K HA -0.015 3.780 4.320 -0.874 0.000 0.198 287 K C 1.798 178.417 176.600 0.033 0.000 1.044 287 K CA 0.747 57.028 56.287 -0.010 0.000 0.973 287 K CB 0.124 32.637 32.500 0.020 0.000 0.767 287 K HN 0.236 nan 8.250 nan 0.000 0.475 288 M N -0.068 119.542 119.600 0.016 0.000 2.552 288 M HA 0.062 4.017 4.480 -0.874 0.000 0.264 288 M C 0.717 177.056 176.300 0.066 0.000 1.159 288 M CA 0.652 55.978 55.300 0.045 0.000 1.176 288 M CB 0.489 33.083 32.600 -0.010 0.000 1.327 288 M HN -0.049 nan 8.290 nan 0.000 0.481 289 L N 1.356 122.590 121.223 0.018 0.000 2.934 289 L HA 0.253 4.069 4.340 -0.874 0.000 0.233 289 L C -0.611 176.422 176.870 0.272 0.000 1.358 289 L CA -0.548 54.249 54.840 -0.072 0.000 1.233 289 L CB -0.413 41.628 42.059 -0.030 0.000 1.594 289 L HN -0.052 nan 8.230 nan 0.000 0.439 290 V N 0.547 120.683 119.914 0.371 0.000 2.532 290 V HA 0.132 3.728 4.120 -0.874 0.000 0.295 290 V C 1.002 177.376 176.094 0.467 0.000 1.041 290 V CA -0.477 62.029 62.300 0.344 0.000 0.926 290 V CB 2.642 34.584 31.823 0.199 0.000 0.992 290 V HN 0.311 nan 8.190 nan 0.000 0.457 291 L N 2.104 123.545 121.223 0.363 0.000 2.072 291 L HA 0.084 3.900 4.340 -0.874 0.000 0.205 291 L C 1.275 178.316 176.870 0.286 0.000 1.079 291 L CA 1.450 56.479 54.840 0.314 0.000 0.752 291 L CB -0.615 41.602 42.059 0.262 0.000 0.906 291 L HN 0.716 nan 8.230 nan 0.000 0.436 292 D N -1.022 119.515 120.400 0.229 0.000 2.367 292 D HA -0.032 4.083 4.640 -0.874 0.000 0.255 292 D C 1.569 177.977 176.300 0.179 0.000 1.300 292 D CA 0.567 54.686 54.000 0.198 0.000 0.959 292 D CB 0.833 41.717 40.800 0.140 0.000 1.064 292 D HN 0.270 nan 8.370 nan 0.000 0.509 293 S N 2.782 118.587 115.700 0.174 0.000 2.400 293 S HA -0.229 3.716 4.470 -0.874 0.000 0.232 293 S C 1.397 176.068 174.600 0.118 0.000 1.025 293 S CA 1.022 59.301 58.200 0.133 0.000 0.993 293 S CB 0.030 63.285 63.200 0.092 0.000 0.808 293 S HN 0.353 nan 8.310 nan 0.000 0.478 294 D N 1.631 122.101 120.400 0.116 0.000 2.178 294 D HA 0.026 4.142 4.640 -0.874 0.000 0.201 294 D C 1.508 177.860 176.300 0.086 0.000 0.980 294 D CA 1.110 55.165 54.000 0.091 0.000 0.842 294 D CB -0.102 40.749 40.800 0.085 0.000 0.948 294 D HN 0.579 nan 8.370 nan 0.000 0.472 295 K N -0.325 120.134 120.400 0.099 0.000 2.455 295 K HA 0.181 3.977 4.320 -0.874 0.000 0.206 295 K C 0.439 177.101 176.600 0.104 0.000 1.027 295 K CA -0.323 56.019 56.287 0.091 0.000 1.113 295 K CB 1.234 33.782 32.500 0.080 0.000 0.850 295 K HN -0.094 nan 8.250 nan 0.000 0.503 296 R N 1.674 122.248 120.500 0.124 0.000 2.490 296 R HA 0.268 4.084 4.340 -0.874 0.000 0.278 296 R C -0.174 176.197 176.300 0.119 0.000 1.069 296 R CA -0.338 55.847 56.100 0.142 0.000 1.080 296 R CB 0.617 31.028 30.300 0.186 0.000 1.030 296 R HN 0.119 nan 8.270 nan 0.000 0.491 297 I N 2.746 123.384 120.570 0.114 0.000 2.836 297 I HA 0.022 3.668 4.170 -0.874 0.000 0.285 297 I C 0.399 176.585 176.117 0.115 0.000 1.174 297 I CA 0.149 61.513 61.300 0.107 0.000 1.405 297 I CB 1.024 39.088 38.000 0.107 0.000 1.385 297 I HN 0.818 nan 8.210 nan 0.000 0.594 298 T N 3.551 118.170 114.554 0.109 0.000 2.862 298 T HA 0.501 4.327 4.350 -0.874 0.000 0.276 298 T C 0.980 175.749 174.700 0.115 0.000 0.974 298 T CA -0.152 62.019 62.100 0.119 0.000 0.966 298 T CB 1.489 70.420 68.868 0.105 0.000 1.072 298 T HN 0.716 nan 8.240 nan 0.000 0.538 299 A N 0.809 123.706 122.820 0.129 0.000 1.845 299 A HA 0.223 4.019 4.320 -0.874 0.000 0.215 299 A C 2.682 180.282 177.584 0.027 0.000 1.195 299 A CA 1.833 53.903 52.037 0.054 0.000 0.616 299 A CB -1.649 17.348 19.000 -0.005 0.000 0.832 299 A HN 1.282 nan 8.150 nan 0.000 0.443 300 A N -0.936 121.914 122.820 0.049 0.000 1.940 300 A HA -0.253 3.543 4.320 -0.874 0.000 0.219 300 A C 2.125 179.742 177.584 0.056 0.000 1.176 300 A CA 1.872 53.938 52.037 0.048 0.000 0.631 300 A CB -0.570 18.470 19.000 0.067 0.000 0.814 300 A HN 0.683 nan 8.150 nan 0.000 0.446 301 Q N -1.158 118.687 119.800 0.075 0.000 2.123 301 Q HA 0.028 3.844 4.340 -0.874 0.000 0.199 301 Q C 2.352 178.426 176.000 0.124 0.000 0.966 301 Q CA 1.049 56.907 55.803 0.092 0.000 0.845 301 Q CB -0.266 28.531 28.738 0.098 0.000 0.907 301 Q HN 0.693 nan 8.270 nan 0.000 0.439 302 A N 0.492 123.391 122.820 0.130 0.000 2.014 302 A HA -0.080 3.715 4.320 -0.874 0.000 0.218 302 A C 1.939 179.685 177.584 0.271 0.000 1.163 302 A CA 0.685 52.849 52.037 0.212 0.000 0.652 302 A CB -0.403 18.698 19.000 0.169 0.000 0.808 302 A HN 0.279 nan 8.150 nan 0.000 0.449 303 L N -0.987 120.276 121.223 0.066 0.000 2.201 303 L HA -0.147 3.668 4.340 -0.874 0.000 0.212 303 L C 2.749 179.465 176.870 -0.256 0.000 1.105 303 L CA 0.956 55.761 54.840 -0.060 0.000 0.775 303 L CB -0.260 41.736 42.059 -0.106 0.000 0.913 303 L HN 0.438 nan 8.230 nan 0.000 0.440 304 A N -2.317 120.376 122.820 -0.212 0.000 2.218 304 A HA -0.058 3.738 4.320 -0.874 0.000 0.209 304 A C 1.023 178.640 177.584 0.055 0.000 1.168 304 A CA -0.073 51.800 52.037 -0.274 0.000 0.804 304 A CB -0.562 18.426 19.000 -0.019 0.000 0.834 304 A HN 0.303 nan 8.150 nan 0.000 0.482 305 H N -0.253 118.890 119.070 0.121 0.000 2.852 305 H HA 0.223 4.255 4.556 -0.874 0.000 0.362 305 H C 1.409 176.821 175.328 0.140 0.000 1.122 305 H CA 0.634 56.768 56.048 0.143 0.000 1.419 305 H CB 1.023 30.887 29.762 0.170 0.000 1.401 305 H HN 0.162 nan 8.280 nan 0.000 0.609 306 A N 4.696 127.482 122.820 -0.057 0.000 2.119 306 A HA -0.194 3.601 4.320 -0.874 0.000 0.217 306 A C 1.884 179.571 177.584 0.172 0.000 1.153 306 A CA 0.640 52.713 52.037 0.061 0.000 0.692 306 A CB -0.644 18.330 19.000 -0.044 0.000 0.799 306 A HN 0.808 nan 8.150 nan 0.000 0.458 307 Y N -0.462 119.910 120.300 0.119 0.000 2.403 307 Y HA -0.112 3.913 4.550 -0.875 0.000 0.291 307 Y C 0.527 176.233 175.900 -0.324 0.000 1.143 307 Y CA 0.778 58.740 58.100 -0.230 0.000 1.257 307 Y CB -0.243 37.860 38.460 -0.595 0.000 0.984 307 Y HN 0.307 nan 8.280 nan 0.000 0.550 308 F N -1.337 118.720 119.950 0.177 0.000 2.708 308 F HA 0.444 4.449 4.527 -0.870 0.000 0.300 308 F C 1.834 177.701 175.800 0.112 0.000 1.118 308 F CA -0.055 58.011 58.000 0.110 0.000 1.307 308 F CB -0.796 38.333 39.000 0.215 0.000 0.986 308 F HN 0.026 nan 8.300 nan 0.000 0.522 309 A N -0.030 122.908 122.820 0.196 0.000 1.978 309 A HA -0.211 3.584 4.320 -0.874 0.000 0.220 309 A C 2.219 179.826 177.584 0.039 0.000 1.170 309 A CA 1.604 53.723 52.037 0.138 0.000 0.636 309 A CB -0.336 18.711 19.000 0.077 0.000 0.810 309 A HN 0.407 nan 8.150 nan 0.000 0.448 310 Q N -1.980 117.787 119.800 -0.055 0.000 2.167 310 Q HA -0.147 3.668 4.340 -0.874 0.000 0.202 310 Q C 1.453 177.210 176.000 -0.406 0.000 0.970 310 Q CA 1.520 57.161 55.803 -0.269 0.000 0.855 310 Q CB -0.192 28.286 28.738 -0.433 0.000 0.911 310 Q HN 0.913 nan 8.270 nan 0.000 0.438 311 Y N -1.230 118.976 120.300 -0.157 0.000 2.524 311 Y HA 0.073 4.099 4.550 -0.873 0.000 0.270 311 Y C 0.994 176.677 175.900 -0.362 0.000 1.094 311 Y CA -0.395 57.453 58.100 -0.420 0.000 1.276 311 Y CB -0.089 37.798 38.460 -0.955 0.000 1.130 311 Y HN 0.133 nan 8.280 nan 0.000 0.536 312 H N 1.921 120.957 119.070 -0.058 0.000 3.064 312 H HA 0.107 4.137 4.556 -0.875 0.000 0.329 312 H C -0.776 174.617 175.328 0.107 0.000 1.020 312 H CA 0.209 56.337 56.048 0.133 0.000 1.402 312 H CB 0.234 30.125 29.762 0.214 0.000 1.379 312 H HN 0.116 nan 8.280 nan 0.000 0.594 313 D N 6.089 126.439 120.400 -0.083 0.000 2.351 313 D HA 0.141 4.257 4.640 -0.874 0.000 0.235 313 D C -2.248 173.973 176.300 -0.131 0.000 1.331 313 D CA -1.563 52.332 54.000 -0.174 0.000 0.959 313 D CB 1.213 42.017 40.800 0.006 0.000 1.432 313 D HN 0.304 nan 8.370 nan 0.000 0.544 314 P HA -0.081 nan 4.420 nan 0.000 0.219 314 P C 0.514 177.833 177.300 0.033 0.000 1.144 314 P CA 1.032 64.111 63.100 -0.035 0.000 0.806 314 P CB 0.404 32.070 31.700 -0.056 0.000 0.771 315 D N -1.777 118.626 120.400 0.005 0.000 2.349 315 D HA -0.009 4.106 4.640 -0.874 0.000 0.214 315 D C 0.288 176.612 176.300 0.040 0.000 1.063 315 D CA 0.567 54.582 54.000 0.025 0.000 0.847 315 D CB 0.108 40.913 40.800 0.008 0.000 0.933 315 D HN 0.187 nan 8.370 nan 0.000 0.513 316 D N 0.682 121.117 120.400 0.059 0.000 2.891 316 D HA 0.086 4.202 4.640 -0.874 0.000 0.332 316 D C -0.580 175.782 176.300 0.104 0.000 1.369 316 D CA -0.085 53.956 54.000 0.068 0.000 0.827 316 D CB 0.080 40.923 40.800 0.071 0.000 1.141 316 D HN -0.147 nan 8.370 nan 0.000 0.464 317 E N 1.305 121.575 120.200 0.117 0.000 3.935 317 E HA 0.204 4.030 4.350 -0.874 0.000 0.226 317 E C -2.372 174.319 176.600 0.152 0.000 1.220 317 E CA -1.587 54.900 56.400 0.145 0.000 1.226 317 E CB 1.163 30.969 29.700 0.177 0.000 1.237 317 E HN 0.244 nan 8.360 nan 0.000 0.417 318 P HA -0.033 nan 4.420 nan 0.000 0.268 318 P C -0.049 177.427 177.300 0.293 0.000 1.208 318 P CA -0.072 63.149 63.100 0.201 0.000 0.777 318 P CB 0.915 32.722 31.700 0.178 0.000 0.875 319 V N -1.983 118.065 119.914 0.222 0.000 3.166 319 V HA 0.902 4.498 4.120 -0.874 0.000 0.317 319 V C -0.154 175.958 176.094 0.030 0.000 1.136 319 V CA -1.398 60.967 62.300 0.109 0.000 1.035 319 V CB 1.030 32.874 31.823 0.035 0.000 1.110 319 V HN 0.719 nan 8.190 nan 0.000 0.450 320 A N 0.398 123.017 122.820 -0.335 0.000 2.304 320 A HA 0.626 4.421 4.320 -0.874 0.000 0.301 320 A C -0.317 177.253 177.584 -0.024 0.000 1.132 320 A CA -0.502 51.308 52.037 -0.378 0.000 0.819 320 A CB 0.051 18.578 19.000 -0.789 0.000 1.094 320 A HN 0.922 nan 8.150 nan 0.000 0.492 321 D N 3.063 123.520 120.400 0.095 0.000 2.414 321 D HA 0.280 4.395 4.640 -0.874 0.000 0.242 321 D C -2.066 174.394 176.300 0.267 0.000 1.129 321 D CA -0.727 53.355 54.000 0.137 0.000 0.885 321 D CB 0.279 41.132 40.800 0.089 0.000 1.198 321 D HN 0.361 nan 8.370 nan 0.000 0.437 322 P HA -0.174 nan 4.420 nan 0.000 0.264 322 P C -0.914 176.535 177.300 0.247 0.000 1.156 322 P CA 0.384 63.582 63.100 0.162 0.000 0.756 322 P CB 0.070 31.841 31.700 0.119 0.000 0.764 323 Y N 2.301 122.547 120.300 -0.090 0.000 2.326 323 Y HA 0.320 3.989 4.550 -1.469 0.000 0.329 323 Y C -0.519 175.321 175.900 -0.100 0.000 0.973 323 Y CA -1.454 56.470 58.100 -0.292 0.000 1.162 323 Y CB 1.028 39.099 38.460 -0.648 0.000 1.147 323 Y HN 0.218 nan 8.280 nan 0.000 0.456 324 D N 4.701 124.909 120.400 -0.321 0.000 2.338 324 D HA 0.113 4.229 4.640 -0.874 0.000 0.255 324 D C -0.007 175.995 176.300 -0.495 0.000 1.237 324 D CA 0.597 54.429 54.000 -0.279 0.000 0.883 324 D CB 0.894 41.651 40.800 -0.072 0.000 1.087 324 D HN 0.812 nan 8.370 nan 0.000 0.485 325 Q N 1.464 121.025 119.800 -0.398 0.000 2.179 325 Q HA 0.028 3.844 4.340 -0.874 0.000 0.213 325 Q C 1.581 177.404 176.000 -0.294 0.000 0.833 325 Q CA -0.138 55.426 55.803 -0.399 0.000 0.990 325 Q CB 0.534 29.058 28.738 -0.356 0.000 1.132 325 Q HN 0.523 nan 8.270 nan 0.000 0.493 326 S N 0.662 116.299 115.700 -0.104 0.000 2.402 326 S HA -0.236 3.709 4.470 -0.874 0.000 0.233 326 S C 1.734 176.334 174.600 -0.001 0.000 1.030 326 S CA 1.328 59.499 58.200 -0.047 0.000 1.003 326 S CB -0.856 62.350 63.200 0.011 0.000 0.813 326 S HN 0.606 nan 8.310 nan 0.000 0.477 327 F N 2.614 122.631 119.950 0.111 0.000 2.236 327 F HA -0.030 3.944 4.527 -0.922 0.000 0.302 327 F C 1.990 177.953 175.800 0.271 0.000 1.073 327 F CA 1.315 59.464 58.000 0.250 0.000 1.336 327 F CB -0.798 38.480 39.000 0.462 0.000 1.040 327 F HN 0.034 nan 8.300 nan 0.000 0.507 328 E N 0.994 120.762 120.200 -0.721 0.000 2.219 328 E HA -0.182 3.643 4.350 -0.874 0.000 0.198 328 E C 2.089 178.623 176.600 -0.110 0.000 0.998 328 E CA 1.446 57.544 56.400 -0.503 0.000 0.818 328 E CB -0.536 28.852 29.700 -0.520 0.000 0.741 328 E HN 0.655 nan 8.360 nan 0.000 0.477 329 S N -0.174 115.499 115.700 -0.046 0.000 2.614 329 S HA 0.217 4.163 4.470 -0.874 0.000 0.230 329 S C 0.658 175.302 174.600 0.073 0.000 0.952 329 S CA -0.488 57.718 58.200 0.011 0.000 0.949 329 S CB 0.270 63.463 63.200 -0.012 0.000 0.786 329 S HN -0.078 nan 8.310 nan 0.000 0.478 330 R N 1.081 121.683 120.500 0.170 0.000 2.486 330 R HA 0.490 4.305 4.340 -0.874 0.000 0.286 330 R C -1.488 174.961 176.300 0.247 0.000 0.999 330 R CA -0.177 56.034 56.100 0.185 0.000 0.993 330 R CB 0.667 31.103 30.300 0.226 0.000 1.084 330 R HN 0.053 nan 8.270 nan 0.000 0.487 331 D N 3.976 124.443 120.400 0.111 0.000 2.400 331 D HA 0.252 4.367 4.640 -0.874 0.000 0.272 331 D C -0.772 175.527 176.300 -0.001 0.000 1.220 331 D CA -0.132 53.942 54.000 0.124 0.000 0.897 331 D CB 0.577 41.422 40.800 0.074 0.000 1.134 331 D HN 0.280 nan 8.370 nan 0.000 0.507 332 L N -0.045 121.119 121.223 -0.098 0.000 2.335 332 L HA 0.576 4.392 4.340 -0.874 0.000 0.268 332 L C 0.504 177.263 176.870 -0.186 0.000 1.016 332 L CA -1.168 53.456 54.840 -0.361 0.000 0.805 332 L CB 1.098 42.575 42.059 -0.969 0.000 1.311 332 L HN -0.068 nan 8.230 nan 0.000 0.456 333 L N 0.578 121.683 121.223 -0.197 0.000 2.439 333 L HA 0.210 4.026 4.340 -0.874 0.000 0.261 333 L C 1.307 178.185 176.870 0.014 0.000 1.153 333 L CA -0.181 54.626 54.840 -0.055 0.000 0.808 333 L CB 1.034 43.050 42.059 -0.070 0.000 1.126 333 L HN 0.554 nan 8.230 nan 0.000 0.460 334 I N 0.791 121.432 120.570 0.119 0.000 2.113 334 I HA -0.358 3.288 4.170 -0.874 0.000 0.242 334 I C 1.573 177.745 176.117 0.091 0.000 1.064 334 I CA 1.946 63.358 61.300 0.188 0.000 1.320 334 I CB -0.148 37.932 38.000 0.133 0.000 1.028 334 I HN 0.776 nan 8.210 nan 0.000 0.406 335 D N -0.060 120.336 120.400 -0.007 0.000 2.263 335 D HA -0.169 3.947 4.640 -0.874 0.000 0.208 335 D C 2.047 178.279 176.300 -0.113 0.000 0.971 335 D CA 0.845 54.800 54.000 -0.075 0.000 0.867 335 D CB -0.026 40.731 40.800 -0.071 0.000 0.929 335 D HN 0.398 nan 8.370 nan 0.000 0.492 336 E N -0.854 119.254 120.200 -0.154 0.000 2.112 336 E HA -0.091 3.735 4.350 -0.874 0.000 0.190 336 E C 1.542 177.976 176.600 -0.277 0.000 0.979 336 E CA 0.555 56.798 56.400 -0.262 0.000 0.814 336 E CB 0.000 29.466 29.700 -0.390 0.000 0.762 336 E HN 0.459 nan 8.360 nan 0.000 0.460 337 W N 1.359 122.569 121.300 -0.151 0.000 2.381 337 W HA -0.112 4.018 4.660 -0.883 0.000 0.301 337 W C 2.456 178.867 176.519 -0.180 0.000 1.205 337 W CA 0.669 57.909 57.345 -0.175 0.000 1.285 337 W CB 0.083 29.525 29.460 -0.030 0.000 1.133 337 W HN -0.018 nan 8.180 nan 0.000 0.521 338 K N 0.564 120.926 120.400 -0.065 0.000 2.020 338 K HA -0.276 3.519 4.320 -0.874 0.000 0.212 338 K C 2.318 178.837 176.600 -0.135 0.000 1.050 338 K CA 2.120 58.076 56.287 -0.552 0.000 0.929 338 K CB -0.642 31.466 32.500 -0.653 0.000 0.714 338 K HN 0.040 nan 8.250 nan 0.000 0.443 339 S N 0.482 116.136 115.700 -0.078 0.000 2.382 339 S HA -0.104 3.841 4.470 -0.874 0.000 0.228 339 S C 2.038 176.680 174.600 0.070 0.000 1.027 339 S CA 1.070 59.270 58.200 -0.000 0.000 0.991 339 S CB -0.348 62.817 63.200 -0.059 0.000 0.823 339 S HN 0.404 nan 8.310 nan 0.000 0.469 340 L N 0.815 122.044 121.223 0.009 0.000 2.083 340 L HA -0.079 3.737 4.340 -0.874 0.000 0.209 340 L C 2.892 179.936 176.870 0.291 0.000 1.083 340 L CA 1.614 56.476 54.840 0.036 0.000 0.752 340 L CB -1.075 40.795 42.059 -0.314 0.000 0.899 340 L HN 0.374 nan 8.230 nan 0.000 0.433 341 T N -1.509 113.268 114.554 0.372 0.000 2.737 341 T HA -0.230 3.596 4.350 -0.874 0.000 0.265 341 T C 1.726 176.592 174.700 0.277 0.000 1.038 341 T CA 1.164 63.552 62.100 0.481 0.000 1.144 341 T CB -0.366 68.882 68.868 0.635 0.000 0.866 341 T HN 0.235 nan 8.240 nan 0.000 0.434 342 Y N 2.427 122.756 120.300 0.048 0.000 2.151 342 Y HA -0.222 3.804 4.550 -0.872 0.000 0.284 342 Y C 2.112 177.937 175.900 -0.124 0.000 1.166 342 Y CA 1.409 59.337 58.100 -0.286 0.000 1.163 342 Y CB -0.455 37.813 38.460 -0.320 0.000 0.974 342 Y HN 0.187 nan 8.280 nan 0.000 0.511 343 D N -0.233 120.192 120.400 0.042 0.000 2.117 343 D HA -0.162 3.953 4.640 -0.874 0.000 0.197 343 D C 2.016 178.319 176.300 0.005 0.000 0.987 343 D CA 1.402 55.412 54.000 0.018 0.000 0.829 343 D CB -0.143 40.709 40.800 0.088 0.000 0.961 343 D HN 0.444 nan 8.370 nan 0.000 0.460 344 E N 0.425 120.667 120.200 0.069 0.000 2.150 344 E HA -0.074 3.751 4.350 -0.874 0.000 0.193 344 E C 2.400 179.024 176.600 0.040 0.000 0.985 344 E CA 0.188 56.632 56.400 0.075 0.000 0.814 344 E CB 0.004 29.753 29.700 0.083 0.000 0.752 344 E HN 0.172 nan 8.360 nan 0.000 0.466 345 V N 1.963 121.841 119.914 -0.059 0.000 2.244 345 V HA -0.245 3.351 4.120 -0.874 0.000 0.244 345 V C 2.507 178.546 176.094 -0.091 0.000 1.042 345 V CA 1.909 64.143 62.300 -0.110 0.000 1.006 345 V CB -0.686 30.977 31.823 -0.265 0.000 0.641 345 V HN 0.277 nan 8.190 nan 0.000 0.446 346 I N 0.810 121.229 120.570 -0.252 0.000 2.493 346 I HA -0.115 3.531 4.170 -0.874 0.000 0.254 346 I C 2.294 178.395 176.117 -0.027 0.000 1.160 346 I CA 1.728 62.924 61.300 -0.173 0.000 1.445 346 I CB -0.788 37.032 38.000 -0.300 0.000 1.086 346 I HN 0.350 nan 8.210 nan 0.000 0.433 347 S N 0.403 116.106 115.700 0.004 0.000 2.562 347 S HA 0.051 3.997 4.470 -0.874 0.000 0.221 347 S C 0.694 175.344 174.600 0.083 0.000 0.975 347 S CA -0.480 57.743 58.200 0.039 0.000 0.918 347 S CB -0.861 62.363 63.200 0.041 0.000 0.772 347 S HN 0.405 nan 8.310 nan 0.000 0.531 348 F N 2.319 122.259 119.950 -0.016 0.000 2.563 348 F HA 0.475 4.468 4.527 -0.890 0.000 0.363 348 F C -0.323 175.484 175.800 0.012 0.000 1.123 348 F CA -0.179 57.824 58.000 0.005 0.000 1.307 348 F CB 0.781 39.789 39.000 0.014 0.000 1.115 348 F HN -0.061 nan 8.300 nan 0.000 0.592 349 V N 7.445 126.795 119.914 -0.941 0.000 2.569 349 V HA 0.321 3.916 4.120 -0.874 0.000 0.301 349 V C -2.133 173.344 176.094 -1.028 0.000 1.044 349 V CA -1.691 60.193 62.300 -0.694 0.000 0.874 349 V CB 1.886 33.519 31.823 -0.317 0.000 1.002 349 V HN 0.686 nan 8.190 nan 0.000 0.424 350 P HA 0.247 nan 4.420 nan 0.000 0.269 350 P C -2.189 174.999 177.300 -0.188 0.000 1.215 350 P CA -0.560 62.361 63.100 -0.300 0.000 0.780 350 P CB -0.091 31.608 31.700 -0.002 0.000 0.898 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 351 P CB 0.000 31.711 31.700 0.018 0.000 0.726