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 1hkm_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKLVcYFTNW AQYRQGEARF LPKDLDPSLc THLIYAFAGM TNHQLSTTEW DATA SEQUENCE NDETLYQEFN GLKKMNPKLK TLLAIGGWNF GTQKFTDMVA TANNRQTFVN DATA SEQUENCE SAIRFLRKYS FDGLDLDWEY PGSQGSPAVD KERFTTLVQD LANAFQQEAQ DATA SEQUENCE TSGKERLLLS AAVPAGQTYV DAGYEVDKIA QNLDFVNLMA YDFHGSWEKV DATA SEQUENCE TGHNSPLYKR QEQSGAAASL NVDAAVQQWL QKGTPASKLI LGMPTYGRSF DATA SEQUENCE TLASSSDTRV GAPATGSGTP GPFTKEGGML AYYEVcSWKG ATKQRIQDQK DATA SEQUENCE VPYIFRDNQW VGFDDVESFK TKVSYLKQKG LGGAMVWALD LDDFAGFScN DATA SEQUENCE QGRYPLIQTL RQELS 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.543 177.584 -0.068 0.000 1.274 22 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 22 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 23 K N 0.005 120.334 120.400 -0.120 0.000 2.118 23 K HA 0.626 4.946 4.320 0.000 0.000 0.267 23 K C -1.140 175.380 176.600 -0.135 0.000 0.991 23 K CA -0.584 55.601 56.287 -0.170 0.000 0.916 23 K CB 1.533 33.779 32.500 -0.423 0.000 1.041 23 K HN 0.528 nan 8.250 nan 0.000 0.455 24 L N 3.063 124.231 121.223 -0.091 0.000 2.492 24 L HA 0.248 4.588 4.340 0.000 0.000 0.258 24 L C -1.526 175.318 176.870 -0.044 0.000 1.028 24 L CA -0.535 54.265 54.840 -0.067 0.000 0.900 24 L CB 1.438 43.468 42.059 -0.048 0.000 1.191 24 L HN 0.283 nan 8.230 nan 0.000 0.459 25 V N 3.852 123.725 119.914 -0.068 0.000 2.368 25 V HA 0.359 4.479 4.120 0.000 0.000 0.266 25 V C 0.056 176.165 176.094 0.025 0.000 1.045 25 V CA -0.251 62.031 62.300 -0.031 0.000 0.899 25 V CB 0.655 32.452 31.823 -0.043 0.000 1.006 25 V HN 0.814 nan 8.190 nan 0.000 0.470 26 c N 5.154 123.756 118.600 0.004 0.000 2.417 26 c HA 0.617 5.187 4.570 0.000 0.000 0.324 26 c C -0.283 173.807 174.090 -0.001 0.000 1.240 26 c CA -1.188 55.168 56.329 0.044 0.000 1.632 26 c CB 0.630 43.147 42.510 0.011 0.000 2.241 26 c HN 0.740 nan 8.230 nan 0.000 0.499 27 Y N 1.713 122.028 120.300 0.025 0.000 2.326 27 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 27 Y C 0.055 175.778 175.900 -0.295 0.000 1.023 27 Y CA -0.239 57.808 58.100 -0.088 0.000 1.143 27 Y CB 0.660 39.003 38.460 -0.195 0.000 1.183 27 Y HN 0.699 nan 8.280 nan 0.000 0.485 28 F N 3.485 123.307 119.950 -0.213 0.000 2.425 28 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 28 F C -0.198 175.174 175.800 -0.713 0.000 1.085 28 F CA -0.648 57.102 58.000 -0.416 0.000 1.028 28 F CB 1.275 40.243 39.000 -0.054 0.000 1.177 28 F HN 0.445 nan 8.300 nan 0.000 0.487 29 T N 2.042 115.585 114.554 -1.684 0.000 2.841 29 T HA 0.236 4.586 4.350 0.000 0.000 0.285 29 T C 0.017 173.723 174.700 -1.658 0.000 0.991 29 T CA -0.912 60.198 62.100 -1.651 0.000 0.966 29 T CB 1.042 68.561 68.868 -2.249 0.000 0.962 29 T HN 0.685 nan 8.240 nan 0.000 0.438 30 N N 1.564 119.769 118.700 -0.825 0.000 2.485 30 N HA 0.034 4.774 4.740 0.000 0.000 0.199 30 N C 0.441 175.907 175.510 -0.075 0.000 1.236 30 N CA -0.535 52.324 53.050 -0.320 0.000 0.852 30 N CB -0.543 38.024 38.487 0.132 0.000 1.018 30 N HN 0.985 nan 8.380 nan 0.000 0.457 31 W N -3.203 117.976 121.300 -0.202 0.000 2.714 31 W HA 0.661 5.321 4.660 -0.000 0.000 0.353 31 W C 1.104 177.560 176.519 -0.103 0.000 0.999 31 W CA -0.252 57.081 57.345 -0.022 0.000 1.629 31 W CB -0.152 29.407 29.460 0.165 0.000 1.106 31 W HN 0.056 nan 8.180 nan 0.000 0.545 32 A N 1.839 124.340 122.820 -0.533 0.000 2.066 32 A HA -0.194 4.126 4.320 0.000 0.000 0.218 32 A C 2.119 179.584 177.584 -0.200 0.000 1.157 32 A CA 1.645 53.446 52.037 -0.393 0.000 0.670 32 A CB -0.658 17.931 19.000 -0.684 0.000 0.804 32 A HN 0.620 nan 8.150 nan 0.000 0.453 33 Q N -1.704 117.902 119.800 -0.322 0.000 2.364 33 Q HA -0.181 4.159 4.340 0.000 0.000 0.209 33 Q C 0.897 176.755 176.000 -0.236 0.000 0.977 33 Q CA 1.624 57.242 55.803 -0.308 0.000 0.885 33 Q CB -0.556 27.916 28.738 -0.445 0.000 0.941 33 Q HN 0.685 nan 8.270 nan 0.000 0.464 34 Y N 0.819 121.210 120.300 0.153 0.000 2.466 34 Y HA 0.276 4.826 4.550 -0.000 0.000 0.272 34 Y C 0.704 176.703 175.900 0.165 0.000 1.169 34 Y CA -0.572 57.630 58.100 0.171 0.000 1.285 34 Y CB 0.190 38.770 38.460 0.200 0.000 1.078 34 Y HN -0.025 nan 8.280 nan 0.000 0.523 35 R N 1.464 122.120 120.500 0.259 0.000 2.738 35 R HA 0.078 4.418 4.340 0.000 0.000 0.268 35 R C 0.190 176.634 176.300 0.241 0.000 1.062 35 R CA -0.116 56.146 56.100 0.270 0.000 1.158 35 R CB 0.383 30.836 30.300 0.255 0.000 1.046 35 R HN 0.205 nan 8.270 nan 0.000 0.493 36 Q N 0.474 120.460 119.800 0.310 0.000 2.259 36 Q HA 0.264 4.604 4.340 0.000 0.000 0.246 36 Q C 0.930 177.089 176.000 0.266 0.000 0.920 36 Q CA 0.158 56.126 55.803 0.276 0.000 0.895 36 Q CB 1.338 30.239 28.738 0.271 0.000 1.220 36 Q HN 0.849 nan 8.270 nan 0.000 0.439 37 G N 2.634 111.523 108.800 0.149 0.000 2.614 37 G HA2 -0.362 3.598 3.960 0.000 0.000 0.303 37 G HA3 -0.362 3.598 3.960 0.000 0.000 0.303 37 G C 0.608 175.407 174.900 -0.168 0.000 1.270 37 G CA 0.344 45.471 45.100 0.045 0.000 0.988 37 G HN 0.644 nan 8.290 nan 0.000 0.551 38 E N 0.829 120.804 120.200 -0.376 0.000 2.463 38 E HA 0.076 4.426 4.350 0.000 0.000 0.201 38 E C 2.593 178.513 176.600 -1.134 0.000 1.045 38 E CA 1.434 57.338 56.400 -0.828 0.000 0.872 38 E CB -0.639 28.423 29.700 -1.064 0.000 0.797 38 E HN 0.857 nan 8.360 nan 0.000 0.538 39 A N 0.693 123.050 122.820 -0.773 0.000 2.123 39 A HA -0.016 4.304 4.320 0.000 0.000 0.214 39 A C 1.492 179.083 177.584 0.011 0.000 1.152 39 A CA -0.122 51.638 52.037 -0.461 0.000 0.728 39 A CB -0.166 18.593 19.000 -0.401 0.000 0.814 39 A HN 0.050 nan 8.150 nan 0.000 0.464 40 R N -0.562 119.924 120.500 -0.024 0.000 2.522 40 R HA 0.222 4.562 4.340 0.000 0.000 0.284 40 R C -1.458 174.855 176.300 0.021 0.000 1.032 40 R CA 0.175 56.290 56.100 0.024 0.000 1.049 40 R CB 0.011 30.315 30.300 0.007 0.000 0.956 40 R HN 0.200 nan 8.270 nan 0.000 0.422 41 F N 5.673 125.471 119.950 -0.253 0.000 2.536 41 F HA 0.457 4.984 4.527 0.000 0.000 0.322 41 F C -1.467 174.170 175.800 -0.272 0.000 1.144 41 F CA -0.700 57.051 58.000 -0.414 0.000 0.924 41 F CB 1.044 39.558 39.000 -0.810 0.000 1.181 41 F HN 0.368 nan 8.300 nan 0.000 0.438 42 L N 6.740 127.804 121.223 -0.266 0.000 2.257 42 L HA 0.556 4.896 4.340 0.000 0.000 0.257 42 L C -1.805 175.067 176.870 0.004 0.000 1.033 42 L CA -2.027 52.816 54.840 0.005 0.000 0.835 42 L CB 2.279 44.316 42.059 -0.037 0.000 1.398 42 L HN 0.323 nan 8.230 nan 0.000 0.429 43 P HA -0.189 nan 4.420 nan 0.000 0.218 43 P C 0.825 178.102 177.300 -0.038 0.000 1.146 43 P CA 1.258 64.416 63.100 0.097 0.000 0.813 43 P CB 0.043 31.768 31.700 0.042 0.000 0.778 44 K N -0.915 119.434 120.400 -0.085 0.000 2.360 44 K HA -0.107 4.213 4.320 0.000 0.000 0.201 44 K C 0.872 177.389 176.600 -0.138 0.000 1.046 44 K CA 1.353 57.584 56.287 -0.093 0.000 0.945 44 K CB -0.538 31.914 32.500 -0.079 0.000 0.750 44 K HN 0.132 nan 8.250 nan 0.000 0.464 45 D N 0.990 121.202 120.400 -0.314 0.000 2.340 45 D HA 0.093 4.733 4.640 0.000 0.000 0.220 45 D C 0.349 176.586 176.300 -0.105 0.000 1.039 45 D CA 0.184 53.964 54.000 -0.366 0.000 0.866 45 D CB 0.233 40.484 40.800 -0.916 0.000 0.913 45 D HN 0.212 nan 8.370 nan 0.000 0.523 46 L N 1.087 122.304 121.223 -0.009 0.000 2.395 46 L HA 0.147 4.487 4.340 0.000 0.000 0.269 46 L C 0.388 177.326 176.870 0.112 0.000 1.133 46 L CA -0.319 54.632 54.840 0.185 0.000 0.812 46 L CB 0.950 43.074 42.059 0.108 0.000 1.125 46 L HN -0.220 nan 8.230 nan 0.000 0.452 47 D N 3.346 123.794 120.400 0.081 0.000 2.392 47 D HA 0.265 4.905 4.640 0.000 0.000 0.228 47 D C -1.817 174.440 176.300 -0.072 0.000 1.074 47 D CA -2.108 51.901 54.000 0.015 0.000 0.838 47 D CB 1.863 42.666 40.800 0.003 0.000 1.067 47 D HN 0.124 nan 8.370 nan 0.000 0.511 48 P HA -0.111 nan 4.420 nan 0.000 0.219 48 P C 0.910 178.144 177.300 -0.111 0.000 1.146 48 P CA 0.981 64.011 63.100 -0.115 0.000 0.808 48 P CB 0.270 31.910 31.700 -0.100 0.000 0.779 49 S N -2.405 113.244 115.700 -0.085 0.000 2.524 49 S HA 0.085 4.555 4.470 0.000 0.000 0.215 49 S C 1.621 176.172 174.600 -0.082 0.000 0.986 49 S CA -0.254 57.900 58.200 -0.077 0.000 0.911 49 S CB -1.022 62.147 63.200 -0.052 0.000 0.805 49 S HN -0.046 nan 8.310 nan 0.000 0.501 50 L N 2.059 123.216 121.223 -0.110 0.000 2.046 50 L HA 0.167 4.507 4.340 0.000 0.000 0.208 50 L C 0.566 177.371 176.870 -0.108 0.000 1.077 50 L CA 1.090 55.852 54.840 -0.131 0.000 0.747 50 L CB -0.555 41.348 42.059 -0.260 0.000 0.896 50 L HN 0.505 nan 8.230 nan 0.000 0.432 51 c N -2.356 116.179 118.600 -0.108 0.000 2.719 51 c HA 0.495 5.065 4.570 0.000 0.000 0.327 51 c C 1.908 175.960 174.090 -0.062 0.000 1.238 51 c CA -0.087 56.198 56.329 -0.073 0.000 1.727 51 c CB 1.330 43.802 42.510 -0.064 0.000 2.256 51 c HN 0.528 nan 8.230 nan 0.000 0.489 52 T N -1.905 112.642 114.554 -0.012 0.000 2.978 52 T HA 0.033 4.383 4.350 0.000 0.000 0.262 52 T C 0.172 174.816 174.700 -0.093 0.000 1.063 52 T CA 1.173 63.270 62.100 -0.006 0.000 1.140 52 T CB -0.238 68.704 68.868 0.124 0.000 0.886 52 T HN 0.789 nan 8.240 nan 0.000 0.470 53 H N -0.227 118.785 119.070 -0.097 0.000 2.667 53 H HA 0.677 5.233 4.556 0.000 0.000 0.353 53 H C -1.179 174.128 175.328 -0.034 0.000 1.072 53 H CA -0.870 55.148 56.048 -0.050 0.000 1.214 53 H CB 1.442 31.175 29.762 -0.048 0.000 1.600 53 H HN 0.128 nan 8.280 nan 0.000 0.527 54 L N 4.299 125.577 121.223 0.091 0.000 2.313 54 L HA 0.524 4.864 4.340 0.000 0.000 0.283 54 L C -0.528 176.548 176.870 0.343 0.000 1.013 54 L CA -0.513 54.398 54.840 0.118 0.000 0.816 54 L CB 1.357 43.337 42.059 -0.131 0.000 1.236 54 L HN 0.494 nan 8.230 nan 0.000 0.419 55 I N 2.927 123.629 120.570 0.221 0.000 2.406 55 I HA 0.208 4.378 4.170 0.000 0.000 0.290 55 I C -1.006 175.262 176.117 0.253 0.000 0.999 55 I CA -0.745 60.646 61.300 0.152 0.000 1.124 55 I CB 1.759 39.548 38.000 -0.353 0.000 1.289 55 I HN 0.436 nan 8.210 nan 0.000 0.441 56 Y N 6.317 126.638 120.300 0.035 0.000 2.452 56 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 56 Y C 0.144 176.047 175.900 0.005 0.000 0.985 56 Y CA -0.742 57.277 58.100 -0.136 0.000 1.214 56 Y CB 0.763 38.927 38.460 -0.493 0.000 1.136 56 Y HN 0.602 nan 8.280 nan 0.000 0.523 57 A N 6.736 129.577 122.820 0.035 0.000 2.288 57 A HA 0.735 5.055 4.320 0.000 0.000 0.320 57 A C -1.585 176.048 177.584 0.080 0.000 1.217 57 A CA -0.300 51.594 52.037 -0.239 0.000 0.840 57 A CB 0.170 18.673 19.000 -0.829 0.000 1.179 57 A HN 0.635 nan 8.150 nan 0.000 0.504 58 F N 0.472 120.737 119.950 0.525 0.000 2.629 58 F HA 0.732 5.259 4.527 0.000 0.000 0.316 58 F C 0.399 176.385 175.800 0.311 0.000 1.081 58 F CA -0.367 57.880 58.000 0.411 0.000 0.954 58 F CB 2.343 41.552 39.000 0.348 0.000 1.337 58 F HN 0.726 nan 8.300 nan 0.000 0.474 59 A N 0.478 123.531 122.820 0.388 0.000 2.350 59 A HA 0.817 5.137 4.320 0.000 0.000 0.324 59 A C -0.128 177.437 177.584 -0.031 0.000 1.118 59 A CA -0.042 52.084 52.037 0.149 0.000 0.783 59 A CB 1.003 19.989 19.000 -0.023 0.000 1.236 59 A HN 0.931 nan 8.150 nan 0.000 0.457 60 G N -0.021 108.763 108.800 -0.027 0.000 2.782 60 G HA2 0.602 4.562 3.960 0.000 0.000 0.201 60 G HA3 0.602 4.562 3.960 0.000 0.000 0.201 60 G C -0.458 174.403 174.900 -0.066 0.000 1.374 60 G CA -0.543 44.515 45.100 -0.070 0.000 1.039 60 G HN 0.781 nan 8.290 nan 0.000 0.576 61 M N -0.242 119.409 119.600 0.085 0.000 2.371 61 M HA 0.483 4.963 4.480 0.000 0.000 0.287 61 M C -1.736 174.563 176.300 -0.001 0.000 1.149 61 M CA -0.348 54.965 55.300 0.023 0.000 0.929 61 M CB 2.417 34.992 32.600 -0.041 0.000 1.683 61 M HN 0.445 nan 8.290 nan 0.000 0.470 62 T N 3.780 118.334 114.554 0.000 0.000 2.949 62 T HA 0.381 4.731 4.350 0.000 0.000 0.300 62 T C -0.641 174.059 174.700 0.001 0.000 0.988 62 T CA -0.344 61.751 62.100 -0.010 0.000 0.993 62 T CB 0.600 69.490 68.868 0.037 0.000 0.984 62 T HN 0.852 nan 8.240 nan 0.000 0.442 63 N N 3.414 122.073 118.700 -0.068 0.000 2.708 63 N HA -0.176 4.564 4.740 0.000 0.000 0.255 63 N C -0.041 175.563 175.510 0.157 0.000 1.046 63 N CA 1.070 54.130 53.050 0.018 0.000 0.715 63 N CB -1.468 37.092 38.487 0.121 0.000 0.895 63 N HN 1.065 nan 8.380 nan 0.000 0.545 64 H N -2.947 116.129 119.070 0.010 0.000 2.921 64 H HA -0.230 4.326 4.556 0.000 0.000 0.281 64 H C 0.159 175.600 175.328 0.189 0.000 1.165 64 H CA 1.817 57.892 56.048 0.045 0.000 1.151 64 H CB -1.629 28.162 29.762 0.047 0.000 1.311 64 H HN 0.674 nan 8.280 nan 0.000 0.361 65 Q N -0.309 119.631 119.800 0.233 0.000 2.433 65 Q HA 0.541 4.881 4.340 0.000 0.000 0.279 65 Q C -0.436 175.652 176.000 0.146 0.000 1.105 65 Q CA -1.534 54.406 55.803 0.229 0.000 0.815 65 Q CB 2.439 31.268 28.738 0.152 0.000 1.403 65 Q HN 0.093 nan 8.270 nan 0.000 0.435 66 L N 1.826 123.043 121.223 -0.010 0.000 2.410 66 L HA 0.319 4.659 4.340 0.000 0.000 0.273 66 L C -0.610 176.012 176.870 -0.413 0.000 1.152 66 L CA 0.920 55.593 54.840 -0.278 0.000 0.855 66 L CB 0.646 42.337 42.059 -0.613 0.000 1.129 66 L HN 0.793 nan 8.230 nan 0.000 0.463 67 S N 1.234 116.745 115.700 -0.316 0.000 2.638 67 S HA 0.716 5.186 4.470 0.000 0.000 0.274 67 S C -0.200 174.440 174.600 0.066 0.000 1.157 67 S CA -0.276 57.906 58.200 -0.030 0.000 0.826 67 S CB 1.081 64.341 63.200 0.099 0.000 1.139 67 S HN 0.840 nan 8.310 nan 0.000 0.474 68 T N -1.307 113.403 114.554 0.260 0.000 2.698 68 T HA 0.528 4.878 4.350 0.000 0.000 0.295 68 T C 1.044 175.838 174.700 0.158 0.000 1.007 68 T CA 0.537 62.760 62.100 0.206 0.000 0.980 68 T CB 0.497 69.429 68.868 0.107 0.000 1.036 68 T HN 1.534 nan 8.240 nan 0.000 0.526 69 T N -3.722 110.931 114.554 0.165 0.000 3.186 69 T HA 0.314 4.664 4.350 0.000 0.000 0.292 69 T C -0.197 174.631 174.700 0.214 0.000 0.915 69 T CA -0.496 61.721 62.100 0.194 0.000 0.902 69 T CB 0.354 69.371 68.868 0.247 0.000 1.192 69 T HN 0.560 nan 8.240 nan 0.000 0.563 70 E N 1.019 121.322 120.200 0.171 0.000 2.343 70 E HA 0.286 4.636 4.350 0.000 0.000 0.270 70 E C 0.395 177.038 176.600 0.072 0.000 0.895 70 E CA -0.900 55.617 56.400 0.194 0.000 0.767 70 E CB 1.042 30.848 29.700 0.176 0.000 1.248 70 E HN 0.372 nan 8.360 nan 0.000 0.440 71 W N 2.873 124.258 121.300 0.141 0.000 2.424 71 W HA -0.119 4.541 4.660 -0.000 0.000 0.264 71 W C 0.312 176.868 176.519 0.062 0.000 1.229 71 W CA 1.146 58.548 57.345 0.095 0.000 1.208 71 W CB -0.492 29.029 29.460 0.101 0.000 1.127 71 W HN 0.368 nan 8.180 nan 0.000 0.588 72 N N 0.222 118.284 118.700 -1.063 0.000 2.351 72 N HA -0.021 4.719 4.740 0.000 0.000 0.254 72 N C 0.331 175.478 175.510 -0.604 0.000 1.241 72 N CA -0.163 52.270 53.050 -1.029 0.000 0.883 72 N CB -0.682 36.728 38.487 -1.795 0.000 1.202 72 N HN -0.194 nan 8.380 nan 0.000 0.512 73 D N 1.474 121.566 120.400 -0.513 0.000 2.144 73 D HA -0.136 4.504 4.640 0.000 0.000 0.199 73 D C 1.290 176.933 176.300 -1.095 0.000 0.984 73 D CA 1.095 54.635 54.000 -0.767 0.000 0.834 73 D CB 0.287 40.596 40.800 -0.818 0.000 0.955 73 D HN 0.517 nan 8.370 nan 0.000 0.465 74 E N -0.248 119.529 120.200 -0.704 0.000 2.110 74 E HA -0.112 4.238 4.350 0.000 0.000 0.193 74 E C 1.931 178.391 176.600 -0.233 0.000 0.988 74 E CA 1.111 57.239 56.400 -0.453 0.000 0.804 74 E CB 0.023 29.642 29.700 -0.134 0.000 0.745 74 E HN 0.210 nan 8.360 nan 0.000 0.458 75 T N 1.535 115.948 114.554 -0.235 0.000 2.812 75 T HA -0.064 4.286 4.350 0.000 0.000 0.264 75 T C 1.971 176.609 174.700 -0.104 0.000 1.042 75 T CA 0.669 62.687 62.100 -0.137 0.000 1.140 75 T CB -0.081 68.691 68.868 -0.159 0.000 0.870 75 T HN 0.085 nan 8.240 nan 0.000 0.445 76 L N -0.350 120.781 121.223 -0.154 0.000 2.027 76 L HA -0.077 4.263 4.340 0.000 0.000 0.206 76 L C 2.530 179.458 176.870 0.097 0.000 1.074 76 L CA 1.415 56.251 54.840 -0.007 0.000 0.745 76 L CB -0.847 41.261 42.059 0.083 0.000 0.898 76 L HN 0.218 nan 8.230 nan 0.000 0.433 77 Y N 0.723 120.936 120.300 -0.146 0.000 2.102 77 Y HA -0.354 4.196 4.550 0.000 0.000 0.280 77 Y C 2.860 178.663 175.900 -0.161 0.000 1.178 77 Y CA 1.676 59.618 58.100 -0.264 0.000 1.146 77 Y CB -1.034 37.187 38.460 -0.399 0.000 0.968 77 Y HN 0.302 nan 8.280 nan 0.000 0.504 78 Q N 0.121 119.965 119.800 0.074 0.000 2.079 78 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 78 Q C 1.939 177.943 176.000 0.006 0.000 0.974 78 Q CA 1.901 57.720 55.803 0.028 0.000 0.840 78 Q CB -0.028 28.729 28.738 0.030 0.000 0.898 78 Q HN 0.574 nan 8.270 nan 0.000 0.430 79 E N -0.379 119.835 120.200 0.023 0.000 2.072 79 E HA -0.170 4.180 4.350 0.000 0.000 0.191 79 E C 1.728 178.333 176.600 0.009 0.000 0.985 79 E CA 0.869 57.273 56.400 0.006 0.000 0.801 79 E CB -0.210 29.495 29.700 0.009 0.000 0.750 79 E HN 0.325 nan 8.360 nan 0.000 0.452 80 F N 2.743 122.618 119.950 -0.125 0.000 2.046 80 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 80 F C 1.901 177.592 175.800 -0.182 0.000 1.123 80 F CA 1.606 59.507 58.000 -0.165 0.000 1.199 80 F CB -0.070 38.865 39.000 -0.108 0.000 0.972 80 F HN -0.071 nan 8.300 nan 0.000 0.474 81 N N 0.203 118.880 118.700 -0.039 0.000 2.409 81 N HA -0.038 4.702 4.740 0.000 0.000 0.179 81 N C 2.003 177.421 175.510 -0.153 0.000 1.032 81 N CA 1.019 53.963 53.050 -0.178 0.000 0.898 81 N CB -0.879 37.444 38.487 -0.273 0.000 0.971 81 N HN 0.450 nan 8.380 nan 0.000 0.441 82 G N 1.179 109.913 108.800 -0.109 0.000 2.498 82 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 82 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 82 G C 1.560 176.394 174.900 -0.109 0.000 1.119 82 G CA 0.086 45.132 45.100 -0.091 0.000 0.766 82 G HN 0.238 nan 8.290 nan 0.000 0.552 83 L N -0.334 120.799 121.223 -0.151 0.000 2.261 83 L HA -0.055 4.285 4.340 0.000 0.000 0.216 83 L C 2.645 179.425 176.870 -0.149 0.000 1.114 83 L CA 0.934 55.676 54.840 -0.163 0.000 0.777 83 L CB -0.174 41.739 42.059 -0.243 0.000 0.910 83 L HN 0.210 nan 8.230 nan 0.000 0.440 84 K N 0.010 120.319 120.400 -0.150 0.000 2.504 84 K HA -0.107 4.213 4.320 0.000 0.000 0.195 84 K C 1.792 178.334 176.600 -0.097 0.000 1.036 84 K CA 0.604 56.815 56.287 -0.128 0.000 0.984 84 K CB 0.104 32.528 32.500 -0.128 0.000 0.788 84 K HN 0.308 nan 8.250 nan 0.000 0.488 85 K N 0.093 120.441 120.400 -0.087 0.000 2.228 85 K HA 0.063 4.383 4.320 0.000 0.000 0.202 85 K C 1.723 178.285 176.600 -0.063 0.000 1.051 85 K CA 0.847 57.093 56.287 -0.068 0.000 0.960 85 K CB 0.207 32.671 32.500 -0.060 0.000 0.743 85 K HN 0.116 nan 8.250 nan 0.000 0.458 86 M N -0.102 119.456 119.600 -0.071 0.000 2.510 86 M HA 0.049 4.529 4.480 0.000 0.000 0.256 86 M C 0.231 176.491 176.300 -0.067 0.000 1.132 86 M CA 0.391 55.653 55.300 -0.063 0.000 1.105 86 M CB 0.273 32.836 32.600 -0.062 0.000 1.375 86 M HN -0.047 nan 8.290 nan 0.000 0.477 87 N N 0.486 119.137 118.700 -0.082 0.000 2.732 87 N HA 0.226 4.966 4.740 0.000 0.000 0.247 87 N C -2.599 172.855 175.510 -0.094 0.000 1.305 87 N CA -1.339 51.661 53.050 -0.084 0.000 0.762 87 N CB 1.137 39.567 38.487 -0.094 0.000 1.361 87 N HN -0.243 nan 8.380 nan 0.000 0.545 88 P HA -0.027 nan 4.420 nan 0.000 0.231 88 P C 0.796 178.045 177.300 -0.085 0.000 1.158 88 P CA 0.792 63.845 63.100 -0.078 0.000 0.763 88 P CB 0.401 32.064 31.700 -0.061 0.000 0.805 89 K N -1.150 119.196 120.400 -0.090 0.000 2.356 89 K HA 0.102 4.422 4.320 0.000 0.000 0.195 89 K C 0.795 177.309 176.600 -0.143 0.000 1.037 89 K CA -0.161 56.067 56.287 -0.099 0.000 1.014 89 K CB -0.527 31.924 32.500 -0.082 0.000 0.815 89 K HN 0.193 nan 8.250 nan 0.000 0.507 90 L N 2.324 123.455 121.223 -0.152 0.000 2.453 90 L HA 0.039 4.379 4.340 0.000 0.000 0.272 90 L C -0.380 176.360 176.870 -0.217 0.000 1.182 90 L CA 0.610 55.333 54.840 -0.195 0.000 0.858 90 L CB 0.404 42.355 42.059 -0.182 0.000 1.120 90 L HN -0.168 nan 8.230 nan 0.000 0.474 91 K N 3.615 123.833 120.400 -0.302 0.000 2.323 91 K HA 0.446 4.767 4.320 0.000 0.000 0.259 91 K C -0.533 176.027 176.600 -0.066 0.000 0.947 91 K CA -0.423 55.726 56.287 -0.230 0.000 0.819 91 K CB 1.617 33.868 32.500 -0.416 0.000 1.109 91 K HN 0.810 nan 8.250 nan 0.000 0.429 92 T N 0.259 114.849 114.554 0.059 0.000 2.895 92 T HA 0.774 5.124 4.350 0.000 0.000 0.283 92 T C -0.180 174.776 174.700 0.427 0.000 1.014 92 T CA -0.786 61.476 62.100 0.270 0.000 1.037 92 T CB 1.005 70.035 68.868 0.271 0.000 1.006 92 T HN 0.233 nan 8.240 nan 0.000 0.468 93 L N 1.504 123.035 121.223 0.514 0.000 2.376 93 L HA 0.694 5.035 4.340 0.000 0.000 0.258 93 L C -1.159 175.774 176.870 0.104 0.000 1.013 93 L CA -0.990 54.045 54.840 0.325 0.000 0.822 93 L CB 2.163 44.360 42.059 0.229 0.000 1.388 93 L HN 0.685 nan 8.230 nan 0.000 0.413 94 L N 1.752 122.795 121.223 -0.301 0.000 2.313 94 L HA 0.877 5.217 4.340 0.000 0.000 0.283 94 L C -0.361 176.455 176.870 -0.090 0.000 1.013 94 L CA -0.342 54.166 54.840 -0.554 0.000 0.816 94 L CB 1.318 42.679 42.059 -1.162 0.000 1.236 94 L HN 0.683 nan 8.230 nan 0.000 0.419 95 A N 6.311 129.204 122.820 0.121 0.000 2.274 95 A HA 0.582 4.902 4.320 0.000 0.000 0.309 95 A C -0.542 177.280 177.584 0.397 0.000 1.226 95 A CA -0.449 51.794 52.037 0.344 0.000 0.853 95 A CB 0.330 19.655 19.000 0.542 0.000 1.146 95 A HN 0.806 nan 8.150 nan 0.000 0.518 96 I N 2.728 123.482 120.570 0.307 0.000 2.412 96 I HA 0.652 4.822 4.170 0.000 0.000 0.296 96 I C 0.655 176.777 176.117 0.008 0.000 0.987 96 I CA 1.076 62.439 61.300 0.105 0.000 1.180 96 I CB 1.359 39.407 38.000 0.079 0.000 1.340 96 I HN 1.181 nan 8.210 nan 0.000 0.455 97 G N 4.380 112.824 108.800 -0.593 0.000 2.545 97 G HA2 0.332 4.292 3.960 0.000 0.000 0.211 97 G HA3 0.332 4.292 3.960 0.000 0.000 0.211 97 G C 0.082 174.368 174.900 -1.023 0.000 1.167 97 G CA -0.216 44.440 45.100 -0.740 0.000 1.151 97 G HN 1.950 nan 8.290 nan 0.000 0.581 98 G N -2.263 106.128 108.800 -0.682 0.000 2.497 98 G HA2 0.207 4.167 3.960 0.000 0.000 0.686 98 G HA3 0.207 4.167 3.960 0.000 0.000 0.686 98 G C 0.643 175.407 174.900 -0.227 0.000 1.288 98 G CA 0.435 45.049 45.100 -0.811 0.000 0.899 98 G HN 1.942 nan 8.290 nan 0.000 0.608 99 W N 0.659 121.793 121.300 -0.277 0.000 2.311 99 W HA -0.164 4.496 4.660 0.000 0.000 0.326 99 W C 1.852 178.264 176.519 -0.179 0.000 1.239 99 W CA 2.058 59.259 57.345 -0.240 0.000 1.258 99 W CB -0.098 29.237 29.460 -0.209 0.000 1.165 99 W HN 0.554 nan 8.180 nan 0.000 0.466 100 N N 0.609 119.207 118.700 -0.171 0.000 2.609 100 N HA -0.135 4.605 4.740 0.000 0.000 0.190 100 N C 1.139 176.522 175.510 -0.212 0.000 1.157 100 N CA 0.925 53.822 53.050 -0.256 0.000 0.918 100 N CB -0.966 37.445 38.487 -0.126 0.000 0.978 100 N HN 0.158 nan 8.380 nan 0.000 0.448 101 F N 0.638 120.371 119.950 -0.361 0.000 2.163 101 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 101 F C 1.552 177.173 175.800 -0.297 0.000 1.094 101 F CA 1.250 59.065 58.000 -0.308 0.000 1.290 101 F CB -0.272 38.554 39.000 -0.290 0.000 1.017 101 F HN 0.130 nan 8.300 nan 0.000 0.483 102 G N -0.984 107.643 108.800 -0.289 0.000 2.549 102 G HA2 -0.139 3.821 3.960 0.000 0.000 0.404 102 G HA3 -0.139 3.821 3.960 0.000 0.000 0.404 102 G C 0.359 175.135 174.900 -0.207 0.000 1.292 102 G CA -0.017 44.864 45.100 -0.364 0.000 0.935 102 G HN 0.537 nan 8.290 nan 0.000 0.512 103 T N -2.510 111.933 114.554 -0.186 0.000 2.978 103 T HA 0.221 4.571 4.350 0.000 0.000 0.248 103 T C 1.955 176.540 174.700 -0.192 0.000 1.018 103 T CA 1.238 63.295 62.100 -0.071 0.000 1.026 103 T CB 0.068 69.038 68.868 0.170 0.000 1.032 103 T HN 0.687 nan 8.240 nan 0.000 0.485 104 Q N 1.936 121.595 119.800 -0.235 0.000 1.954 104 Q HA -0.229 4.111 4.340 0.000 0.000 0.215 104 Q C 2.146 177.967 176.000 -0.299 0.000 1.026 104 Q CA 2.091 57.750 55.803 -0.240 0.000 0.881 104 Q CB -0.344 28.233 28.738 -0.268 0.000 0.977 104 Q HN 0.500 nan 8.270 nan 0.000 0.416 105 K N -0.438 119.698 120.400 -0.440 0.000 2.211 105 K HA -0.150 4.170 4.320 0.000 0.000 0.204 105 K C 1.882 178.190 176.600 -0.487 0.000 1.047 105 K CA 1.076 57.081 56.287 -0.470 0.000 0.935 105 K CB -0.154 32.002 32.500 -0.574 0.000 0.728 105 K HN 0.099 nan 8.250 nan 0.000 0.452 106 F N 1.060 120.650 119.950 -0.599 0.000 2.118 106 F HA -0.125 4.402 4.527 -0.000 0.000 0.293 106 F C 2.594 177.960 175.800 -0.723 0.000 1.102 106 F CA 1.199 58.641 58.000 -0.929 0.000 1.247 106 F CB -0.768 37.008 39.000 -2.040 0.000 1.017 106 F HN -0.083 nan 8.300 nan 0.000 0.475 107 T N -0.800 113.560 114.554 -0.322 0.000 2.759 107 T HA -0.257 4.093 4.350 0.000 0.000 0.269 107 T C 1.480 176.184 174.700 0.008 0.000 1.042 107 T CA 1.892 64.003 62.100 0.018 0.000 1.140 107 T CB -0.461 68.469 68.868 0.103 0.000 0.864 107 T HN 0.274 nan 8.240 nan 0.000 0.455 108 D N 0.234 120.592 120.400 -0.070 0.000 2.194 108 D HA -0.013 4.627 4.640 0.000 0.000 0.204 108 D C 2.067 178.391 176.300 0.041 0.000 0.964 108 D CA 0.524 54.509 54.000 -0.025 0.000 0.846 108 D CB -0.200 40.550 40.800 -0.083 0.000 0.962 108 D HN 0.152 nan 8.370 nan 0.000 0.490 109 M N 0.712 120.298 119.600 -0.024 0.000 2.254 109 M HA -0.033 4.447 4.480 0.000 0.000 0.265 109 M C 1.486 177.824 176.300 0.062 0.000 1.066 109 M CA 1.109 56.447 55.300 0.062 0.000 1.123 109 M CB -0.102 32.400 32.600 -0.163 0.000 1.388 109 M HN 0.104 nan 8.290 nan 0.000 0.425 110 V N -1.997 117.952 119.914 0.059 0.000 3.649 110 V HA 0.306 4.426 4.120 0.000 0.000 0.275 110 V C 2.112 178.271 176.094 0.109 0.000 1.281 110 V CA 0.755 63.125 62.300 0.117 0.000 1.143 110 V CB -1.648 30.310 31.823 0.226 0.000 0.892 110 V HN 0.339 nan 8.190 nan 0.000 0.441 111 A N 1.774 124.647 122.820 0.087 0.000 1.898 111 A HA 0.109 4.430 4.320 0.000 0.000 0.216 111 A C 1.559 179.173 177.584 0.050 0.000 1.181 111 A CA 1.749 53.828 52.037 0.070 0.000 0.620 111 A CB -0.576 18.459 19.000 0.059 0.000 0.819 111 A HN 0.835 nan 8.150 nan 0.000 0.442 112 T N -5.099 109.478 114.554 0.038 0.000 2.863 112 T HA 0.663 5.013 4.350 0.000 0.000 0.285 112 T C 0.873 175.582 174.700 0.015 0.000 1.009 112 T CA -0.073 62.036 62.100 0.016 0.000 0.989 112 T CB 1.754 70.617 68.868 -0.009 0.000 1.004 112 T HN 0.595 nan 8.240 nan 0.000 0.455 113 A N 2.738 125.567 122.820 0.014 0.000 1.884 113 A HA -0.214 4.106 4.320 0.000 0.000 0.219 113 A C 2.292 179.881 177.584 0.008 0.000 1.197 113 A CA 2.157 54.204 52.037 0.017 0.000 0.637 113 A CB -1.302 17.705 19.000 0.012 0.000 0.827 113 A HN 0.998 nan 8.150 nan 0.000 0.450 114 N N 0.084 118.776 118.700 -0.013 0.000 2.137 114 N HA -0.213 4.527 4.740 0.000 0.000 0.190 114 N C 1.569 177.047 175.510 -0.054 0.000 1.017 114 N CA 1.992 55.022 53.050 -0.033 0.000 0.859 114 N CB -0.416 38.039 38.487 -0.053 0.000 1.002 114 N HN 0.755 nan 8.380 nan 0.000 0.428 115 N N -0.108 118.547 118.700 -0.074 0.000 2.173 115 N HA -0.011 4.729 4.740 0.000 0.000 0.184 115 N C 1.903 177.457 175.510 0.073 0.000 1.025 115 N CA 0.482 53.477 53.050 -0.092 0.000 0.852 115 N CB 0.059 38.493 38.487 -0.088 0.000 0.998 115 N HN 0.227 nan 8.380 nan 0.000 0.427 116 R N 1.142 121.694 120.500 0.086 0.000 2.083 116 R HA -0.206 4.134 4.340 0.000 0.000 0.237 116 R C 2.284 178.680 176.300 0.160 0.000 1.137 116 R CA 1.403 57.589 56.100 0.144 0.000 0.951 116 R CB -0.371 29.990 30.300 0.102 0.000 0.851 116 R HN 0.365 nan 8.270 nan 0.000 0.434 117 Q N 0.002 119.854 119.800 0.087 0.000 2.170 117 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 117 Q C 1.578 177.621 176.000 0.071 0.000 0.976 117 Q CA 1.715 57.556 55.803 0.064 0.000 0.858 117 Q CB 0.130 28.889 28.738 0.033 0.000 0.907 117 Q HN 0.241 nan 8.270 nan 0.000 0.433 118 T N 0.191 114.795 114.554 0.082 0.000 2.777 118 T HA -0.118 4.232 4.350 0.000 0.000 0.266 118 T C 1.130 175.915 174.700 0.141 0.000 1.040 118 T CA 1.118 63.270 62.100 0.087 0.000 1.141 118 T CB -0.306 68.598 68.868 0.060 0.000 0.868 118 T HN 0.361 nan 8.240 nan 0.000 0.444 119 F N 1.905 121.886 119.950 0.051 0.000 2.084 119 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 119 F C 2.226 178.057 175.800 0.052 0.000 1.111 119 F CA 0.782 58.814 58.000 0.053 0.000 1.224 119 F CB -0.839 38.192 39.000 0.052 0.000 0.991 119 F HN -0.111 nan 8.300 nan 0.000 0.471 120 V N 1.353 121.250 119.914 -0.029 0.000 2.252 120 V HA -0.411 3.709 4.120 0.000 0.000 0.249 120 V C 2.239 178.275 176.094 -0.097 0.000 1.056 120 V CA 2.402 64.629 62.300 -0.122 0.000 1.022 120 V CB -1.031 30.785 31.823 -0.013 0.000 0.641 120 V HN 0.379 nan 8.190 nan 0.000 0.445 121 N N 0.586 119.271 118.700 -0.025 0.000 2.205 121 N HA -0.140 4.600 4.740 0.000 0.000 0.186 121 N C 2.100 177.609 175.510 -0.002 0.000 1.015 121 N CA 1.804 54.858 53.050 0.006 0.000 0.862 121 N CB -0.498 38.003 38.487 0.023 0.000 0.986 121 N HN 0.708 nan 8.380 nan 0.000 0.429 122 S N 0.029 115.704 115.700 -0.042 0.000 2.395 122 S HA 0.120 4.590 4.470 0.000 0.000 0.225 122 S C 2.111 176.691 174.600 -0.035 0.000 1.027 122 S CA 0.776 58.973 58.200 -0.005 0.000 0.965 122 S CB -0.355 62.847 63.200 0.004 0.000 0.812 122 S HN 0.299 nan 8.310 nan 0.000 0.482 123 A N 2.656 125.322 122.820 -0.258 0.000 1.851 123 A HA 0.001 4.321 4.320 0.000 0.000 0.216 123 A C 2.229 179.837 177.584 0.040 0.000 1.195 123 A CA 1.721 53.621 52.037 -0.228 0.000 0.622 123 A CB -1.137 17.622 19.000 -0.401 0.000 0.831 123 A HN 0.576 nan 8.150 nan 0.000 0.444 124 I N -1.007 119.619 120.570 0.092 0.000 2.068 124 I HA -0.343 3.827 4.170 0.000 0.000 0.238 124 I C 2.778 178.936 176.117 0.068 0.000 1.046 124 I CA 2.221 63.587 61.300 0.110 0.000 1.306 124 I CB -0.442 37.637 38.000 0.131 0.000 1.023 124 I HN 0.425 nan 8.210 nan 0.000 0.399 125 R N 0.293 120.830 120.500 0.061 0.000 2.127 125 R HA -0.235 4.105 4.340 0.000 0.000 0.238 125 R C 2.342 178.662 176.300 0.033 0.000 1.134 125 R CA 1.715 57.834 56.100 0.031 0.000 0.975 125 R CB -0.358 29.958 30.300 0.027 0.000 0.865 125 R HN 0.246 nan 8.270 nan 0.000 0.447 126 F N 0.679 120.611 119.950 -0.030 0.000 2.098 126 F HA -0.066 4.461 4.527 -0.000 0.000 0.294 126 F C 1.833 177.679 175.800 0.077 0.000 1.107 126 F CA 1.377 59.396 58.000 0.032 0.000 1.234 126 F CB -0.162 38.876 39.000 0.064 0.000 1.002 126 F HN -0.050 nan 8.300 nan 0.000 0.472 127 L N -0.338 121.073 121.223 0.314 0.000 2.012 127 L HA -0.232 4.108 4.340 0.000 0.000 0.210 127 L C 2.697 179.649 176.870 0.136 0.000 1.073 127 L CA 1.095 56.089 54.840 0.256 0.000 0.748 127 L CB -0.714 41.407 42.059 0.105 0.000 0.891 127 L HN 0.039 nan 8.230 nan 0.000 0.431 128 R N 0.491 121.006 120.500 0.025 0.000 2.066 128 R HA -0.163 4.177 4.340 0.000 0.000 0.232 128 R C 2.167 178.400 176.300 -0.112 0.000 1.131 128 R CA 1.276 57.352 56.100 -0.041 0.000 0.955 128 R CB -0.609 29.661 30.300 -0.050 0.000 0.851 128 R HN 0.364 nan 8.270 nan 0.000 0.432 129 K N 0.001 120.269 120.400 -0.220 0.000 2.074 129 K HA -0.182 4.138 4.320 0.000 0.000 0.209 129 K C 1.187 177.513 176.600 -0.457 0.000 1.048 129 K CA 1.633 57.664 56.287 -0.427 0.000 0.926 129 K CB -0.100 31.960 32.500 -0.733 0.000 0.713 129 K HN 0.145 nan 8.250 nan 0.000 0.444 130 Y N 0.298 120.520 120.300 -0.131 0.000 2.466 130 Y HA 0.233 4.783 4.550 0.000 0.000 0.272 130 Y C 0.484 176.234 175.900 -0.250 0.000 1.169 130 Y CA 0.055 58.061 58.100 -0.157 0.000 1.285 130 Y CB 0.583 38.949 38.460 -0.156 0.000 1.078 130 Y HN -0.018 nan 8.280 nan 0.000 0.523 131 S N -0.320 115.338 115.700 -0.070 0.000 3.787 131 S HA -0.193 4.277 4.470 0.000 0.000 0.321 131 S C -0.340 174.148 174.600 -0.187 0.000 1.119 131 S CA -0.085 58.040 58.200 -0.126 0.000 0.918 131 S CB -2.117 60.996 63.200 -0.145 0.000 0.913 131 S HN 0.295 nan 8.310 nan 0.000 0.506 132 F N 1.676 121.612 119.950 -0.023 0.000 2.384 132 F HA 0.353 4.880 4.527 -0.000 0.000 0.338 132 F C 1.547 177.324 175.800 -0.038 0.000 1.103 132 F CA -0.730 57.260 58.000 -0.018 0.000 1.157 132 F CB 0.654 39.624 39.000 -0.049 0.000 1.167 132 F HN 0.021 nan 8.300 nan 0.000 0.529 133 D N 1.288 121.802 120.400 0.190 0.000 2.354 133 D HA 0.201 4.841 4.640 0.000 0.000 0.209 133 D C 0.845 177.163 176.300 0.029 0.000 1.015 133 D CA 0.574 54.615 54.000 0.068 0.000 0.867 133 D CB 0.634 41.465 40.800 0.053 0.000 0.933 133 D HN 0.650 nan 8.370 nan 0.000 0.520 134 G N 0.153 109.002 108.800 0.081 0.000 2.488 134 G HA2 0.441 4.401 3.960 0.000 0.000 0.301 134 G HA3 0.441 4.401 3.960 0.000 0.000 0.301 134 G C -2.259 172.659 174.900 0.031 0.000 1.339 134 G CA -0.705 44.392 45.100 -0.005 0.000 0.803 134 G HN 0.053 nan 8.290 nan 0.000 0.482 135 L N 0.309 121.581 121.223 0.082 0.000 2.385 135 L HA 0.779 5.119 4.340 0.000 0.000 0.273 135 L C -1.521 175.437 176.870 0.146 0.000 0.990 135 L CA -0.611 54.305 54.840 0.126 0.000 0.821 135 L CB 2.262 44.474 42.059 0.254 0.000 1.279 135 L HN 0.546 nan 8.230 nan 0.000 0.412 136 D N 4.527 125.018 120.400 0.151 0.000 2.441 136 D HA 0.342 4.982 4.640 0.000 0.000 0.231 136 D C -0.913 175.556 176.300 0.281 0.000 1.073 136 D CA -0.159 53.952 54.000 0.185 0.000 0.850 136 D CB 0.741 41.675 40.800 0.224 0.000 1.062 136 D HN 0.515 nan 8.370 nan 0.000 0.524 137 L N 3.311 124.705 121.223 0.285 0.000 2.360 137 L HA 0.283 4.623 4.340 0.000 0.000 0.276 137 L C 0.145 177.223 176.870 0.346 0.000 1.121 137 L CA -0.059 54.998 54.840 0.362 0.000 0.845 137 L CB 0.668 42.975 42.059 0.413 0.000 1.143 137 L HN 0.429 nan 8.230 nan 0.000 0.452 138 D N 3.357 123.958 120.400 0.335 0.000 2.513 138 D HA 0.098 4.739 4.640 0.000 0.000 0.295 138 D C -1.211 175.174 176.300 0.141 0.000 1.202 138 D CA -0.378 53.781 54.000 0.265 0.000 0.849 138 D CB 0.419 41.442 40.800 0.371 0.000 1.116 138 D HN 0.308 nan 8.370 nan 0.000 0.502 139 W N 3.035 124.150 121.300 -0.309 0.000 2.308 139 W HA 0.408 5.068 4.660 -0.000 0.000 0.311 139 W C -0.756 175.546 176.519 -0.362 0.000 1.088 139 W CA -0.860 56.045 57.345 -0.733 0.000 1.309 139 W CB 0.428 29.085 29.460 -1.339 0.000 1.229 139 W HN 0.192 nan 8.180 nan 0.000 0.427 140 E N 6.482 126.721 120.200 0.066 0.000 2.267 140 E HA 0.213 4.563 4.350 0.000 0.000 0.241 140 E C -1.472 174.844 176.600 -0.474 0.000 0.950 140 E CA -0.342 55.692 56.400 -0.609 0.000 0.776 140 E CB 0.830 30.089 29.700 -0.736 0.000 1.207 140 E HN 0.261 nan 8.360 nan 0.000 0.436 141 Y N 0.865 121.248 120.300 0.139 0.000 2.562 141 Y HA 0.322 4.872 4.550 0.000 0.000 0.345 141 Y C -2.381 173.138 175.900 -0.635 0.000 1.045 141 Y CA -2.950 55.056 58.100 -0.156 0.000 1.028 141 Y CB 1.465 39.944 38.460 0.032 0.000 1.297 141 Y HN 0.257 nan 8.280 nan 0.000 0.463 142 P HA 0.202 nan 4.420 nan 0.000 0.271 142 P C 0.547 177.390 177.300 -0.762 0.000 1.233 142 P CA 0.913 63.003 63.100 -1.683 0.000 0.764 142 P CB 0.907 31.088 31.700 -2.530 0.000 0.825 143 G N 1.856 110.436 108.800 -0.367 0.000 2.168 143 G HA2 -0.101 3.859 3.960 0.000 0.000 0.197 143 G HA3 -0.101 3.859 3.960 0.000 0.000 0.197 143 G C -0.010 174.831 174.900 -0.099 0.000 0.997 143 G CA 0.167 45.136 45.100 -0.217 0.000 0.658 143 G HN 0.948 nan 8.290 nan 0.000 0.513 144 S N -1.945 113.745 115.700 -0.017 0.000 2.656 144 S HA 0.553 5.023 4.470 0.000 0.000 0.265 144 S C -0.152 174.509 174.600 0.101 0.000 1.132 144 S CA 0.511 58.736 58.200 0.042 0.000 0.819 144 S CB 1.143 64.373 63.200 0.050 0.000 1.119 144 S HN 1.201 nan 8.310 nan 0.000 0.476 145 Q N -0.357 119.499 119.800 0.094 0.000 2.481 145 Q HA -0.164 4.176 4.340 0.000 0.000 0.272 145 Q C 0.989 176.989 176.000 -0.000 0.000 1.157 145 Q CA 1.897 57.725 55.803 0.043 0.000 0.935 145 Q CB -2.252 26.491 28.738 0.009 0.000 1.338 145 Q HN 2.392 nan 8.270 nan 0.000 0.494 146 G N -1.272 107.535 108.800 0.011 0.000 2.163 146 G HA2 -0.256 3.704 3.960 0.000 0.000 0.213 146 G HA3 -0.256 3.704 3.960 0.000 0.000 0.213 146 G C -0.042 174.879 174.900 0.035 0.000 0.991 146 G CA 0.336 45.437 45.100 0.002 0.000 0.653 146 G HN 0.665 nan 8.290 nan 0.000 0.518 147 S N 2.389 118.128 115.700 0.065 0.000 2.429 147 S HA 0.666 5.136 4.470 0.000 0.000 0.302 147 S C -2.001 172.621 174.600 0.036 0.000 1.115 147 S CA -1.171 57.090 58.200 0.103 0.000 1.095 147 S CB 1.534 64.835 63.200 0.169 0.000 0.987 147 S HN 0.272 nan 8.310 nan 0.000 0.474 148 P HA 0.140 nan 4.420 nan 0.000 0.271 148 P C 0.428 177.719 177.300 -0.015 0.000 1.216 148 P CA -0.119 62.987 63.100 0.011 0.000 0.771 148 P CB 0.850 32.565 31.700 0.024 0.000 0.864 149 A N 3.548 126.347 122.820 -0.035 0.000 2.194 149 A HA -0.157 4.163 4.320 0.000 0.000 0.220 149 A C 2.050 179.605 177.584 -0.049 0.000 1.162 149 A CA 1.607 53.609 52.037 -0.058 0.000 0.674 149 A CB -1.389 17.579 19.000 -0.052 0.000 0.789 149 A HN 0.478 nan 8.150 nan 0.000 0.470 150 V N 0.092 119.994 119.914 -0.019 0.000 2.515 150 V HA -0.172 3.948 4.120 0.000 0.000 0.250 150 V C 1.594 177.689 176.094 0.001 0.000 1.058 150 V CA 2.460 64.759 62.300 -0.002 0.000 1.064 150 V CB -0.594 31.240 31.823 0.019 0.000 0.675 150 V HN 0.540 nan 8.190 nan 0.000 0.461 151 D N 0.014 120.415 120.400 0.001 0.000 2.384 151 D HA -0.171 4.469 4.640 0.000 0.000 0.222 151 D C 1.982 178.189 176.300 -0.155 0.000 0.976 151 D CA 1.125 55.123 54.000 -0.004 0.000 0.915 151 D CB -0.117 40.705 40.800 0.036 0.000 0.896 151 D HN 0.611 nan 8.370 nan 0.000 0.523 152 K N 0.932 121.242 120.400 -0.151 0.000 2.097 152 K HA -0.104 4.216 4.320 0.000 0.000 0.205 152 K C 1.446 178.019 176.600 -0.044 0.000 1.050 152 K CA 1.037 57.220 56.287 -0.174 0.000 0.938 152 K CB 0.250 32.664 32.500 -0.143 0.000 0.718 152 K HN 0.099 nan 8.250 nan 0.000 0.442 153 E N -0.319 119.875 120.200 -0.010 0.000 2.340 153 E HA -0.002 4.348 4.350 0.000 0.000 0.194 153 E C 1.925 178.553 176.600 0.046 0.000 0.996 153 E CA 0.021 56.432 56.400 0.019 0.000 0.869 153 E CB 0.232 29.937 29.700 0.009 0.000 0.835 153 E HN 0.247 nan 8.360 nan 0.000 0.493 154 R N 0.212 120.756 120.500 0.074 0.000 2.148 154 R HA -0.039 4.301 4.340 0.000 0.000 0.223 154 R C 2.017 178.429 176.300 0.187 0.000 1.088 154 R CA 0.760 56.935 56.100 0.125 0.000 0.985 154 R CB -0.185 30.216 30.300 0.168 0.000 0.880 154 R HN 0.123 nan 8.270 nan 0.000 0.451 155 F N 1.651 121.589 119.950 -0.019 0.000 2.113 155 F HA -0.140 4.387 4.527 0.000 0.000 0.297 155 F C 2.012 177.822 175.800 0.016 0.000 1.103 155 F CA 1.578 59.561 58.000 -0.029 0.000 1.248 155 F CB -0.618 38.193 39.000 -0.315 0.000 0.999 155 F HN -0.171 nan 8.300 nan 0.000 0.475 156 T N -0.375 114.123 114.554 -0.093 0.000 2.699 156 T HA -0.207 4.143 4.350 0.000 0.000 0.268 156 T C 1.891 176.513 174.700 -0.129 0.000 1.036 156 T CA 2.136 64.140 62.100 -0.160 0.000 1.147 156 T CB -0.748 68.101 68.868 -0.030 0.000 0.862 156 T HN 0.316 nan 8.240 nan 0.000 0.446 157 T N 2.163 116.688 114.554 -0.048 0.000 2.777 157 T HA -0.015 4.335 4.350 0.000 0.000 0.266 157 T C 1.898 176.577 174.700 -0.034 0.000 1.040 157 T CA 0.850 62.937 62.100 -0.023 0.000 1.141 157 T CB -0.458 68.422 68.868 0.020 0.000 0.868 157 T HN 0.164 nan 8.240 nan 0.000 0.444 158 L N 1.441 122.653 121.223 -0.019 0.000 2.012 158 L HA -0.066 4.274 4.340 0.000 0.000 0.210 158 L C 2.405 179.227 176.870 -0.080 0.000 1.073 158 L CA 1.598 56.446 54.840 0.012 0.000 0.748 158 L CB -0.883 41.247 42.059 0.118 0.000 0.891 158 L HN 0.064 nan 8.230 nan 0.000 0.431 159 V N -0.062 119.718 119.914 -0.224 0.000 2.255 159 V HA -0.357 3.763 4.120 0.000 0.000 0.247 159 V C 2.637 178.638 176.094 -0.154 0.000 1.051 159 V CA 2.270 64.428 62.300 -0.237 0.000 1.018 159 V CB -0.737 30.871 31.823 -0.358 0.000 0.641 159 V HN 0.600 nan 8.190 nan 0.000 0.445 160 Q N -0.612 119.116 119.800 -0.120 0.000 2.096 160 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 160 Q C 2.047 177.995 176.000 -0.086 0.000 0.982 160 Q CA 1.769 57.524 55.803 -0.080 0.000 0.850 160 Q CB -0.371 28.336 28.738 -0.051 0.000 0.901 160 Q HN 0.638 nan 8.270 nan 0.000 0.422 161 D N 0.827 121.178 120.400 -0.081 0.000 2.097 161 D HA -0.125 4.515 4.640 0.000 0.000 0.195 161 D C 2.042 178.241 176.300 -0.169 0.000 0.989 161 D CA 0.947 54.901 54.000 -0.078 0.000 0.827 161 D CB -0.173 40.610 40.800 -0.027 0.000 0.966 161 D HN 0.196 nan 8.370 nan 0.000 0.456 162 L N 0.742 121.807 121.223 -0.264 0.000 2.017 162 L HA -0.163 4.177 4.340 0.000 0.000 0.208 162 L C 2.615 179.008 176.870 -0.796 0.000 1.073 162 L CA 1.219 55.671 54.840 -0.647 0.000 0.745 162 L CB -0.444 41.264 42.059 -0.586 0.000 0.894 162 L HN -0.031 nan 8.230 nan 0.000 0.432 163 A N 0.399 123.002 122.820 -0.361 0.000 1.883 163 A HA -0.271 4.049 4.320 0.000 0.000 0.217 163 A C 2.011 179.575 177.584 -0.034 0.000 1.186 163 A CA 2.391 54.358 52.037 -0.116 0.000 0.624 163 A CB -0.965 18.012 19.000 -0.038 0.000 0.822 163 A HN 0.555 nan 8.150 nan 0.000 0.444 164 N N -0.054 118.609 118.700 -0.061 0.000 2.084 164 N HA -0.080 4.660 4.740 0.000 0.000 0.190 164 N C 1.998 177.517 175.510 0.015 0.000 1.030 164 N CA 1.067 54.111 53.050 -0.010 0.000 0.849 164 N CB -0.268 38.207 38.487 -0.019 0.000 1.012 164 N HN 0.503 nan 8.380 nan 0.000 0.423 165 A N 1.008 123.809 122.820 -0.032 0.000 1.933 165 A HA -0.108 4.212 4.320 0.000 0.000 0.218 165 A C 1.710 179.411 177.584 0.195 0.000 1.175 165 A CA 1.054 53.112 52.037 0.035 0.000 0.628 165 A CB -0.629 18.358 19.000 -0.021 0.000 0.814 165 A HN 0.173 nan 8.150 nan 0.000 0.444 166 F N 0.008 119.970 119.950 0.019 0.000 2.134 166 F HA -0.158 4.369 4.527 0.000 0.000 0.299 166 F C 2.592 178.405 175.800 0.022 0.000 1.097 166 F CA 1.250 59.263 58.000 0.021 0.000 1.264 166 F CB -1.214 37.802 39.000 0.027 0.000 1.001 166 F HN 0.447 nan 8.300 nan 0.000 0.479 167 Q N -0.228 119.708 119.800 0.228 0.000 2.079 167 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 167 Q C 2.206 178.263 176.000 0.095 0.000 0.974 167 Q CA 1.466 57.347 55.803 0.131 0.000 0.840 167 Q CB 0.001 28.796 28.738 0.095 0.000 0.898 167 Q HN 0.286 nan 8.270 nan 0.000 0.430 168 Q N 0.362 120.215 119.800 0.089 0.000 2.050 168 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 168 Q C 1.985 178.023 176.000 0.064 0.000 0.980 168 Q CA 1.371 57.212 55.803 0.064 0.000 0.840 168 Q CB -0.375 28.396 28.738 0.054 0.000 0.898 168 Q HN 0.487 nan 8.270 nan 0.000 0.424 169 E N 0.847 121.099 120.200 0.086 0.000 2.085 169 E HA -0.174 4.176 4.350 0.000 0.000 0.194 169 E C 1.830 178.456 176.600 0.044 0.000 0.994 169 E CA 1.262 57.703 56.400 0.068 0.000 0.801 169 E CB 0.001 29.759 29.700 0.096 0.000 0.743 169 E HN 0.229 nan 8.360 nan 0.000 0.453 170 A N 1.164 124.012 122.820 0.047 0.000 1.892 170 A HA -0.275 4.045 4.320 0.000 0.000 0.218 170 A C 2.204 179.801 177.584 0.021 0.000 1.188 170 A CA 2.103 54.155 52.037 0.025 0.000 0.631 170 A CB -0.675 18.344 19.000 0.031 0.000 0.822 170 A HN 0.413 nan 8.150 nan 0.000 0.447 171 Q N -0.969 118.849 119.800 0.029 0.000 2.079 171 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 171 Q C 2.407 178.417 176.000 0.017 0.000 0.974 171 Q CA 2.054 57.870 55.803 0.022 0.000 0.840 171 Q CB -0.491 28.262 28.738 0.026 0.000 0.898 171 Q HN 0.909 nan 8.270 nan 0.000 0.430 172 T N -1.261 113.304 114.554 0.020 0.000 2.770 172 T HA -0.116 4.234 4.350 0.000 0.000 0.263 172 T C 2.124 176.829 174.700 0.008 0.000 1.039 172 T CA 1.400 63.508 62.100 0.014 0.000 1.142 172 T CB -0.386 68.492 68.868 0.017 0.000 0.868 172 T HN 0.299 nan 8.240 nan 0.000 0.435 173 S N 0.837 116.541 115.700 0.007 0.000 2.489 173 S HA 0.311 4.781 4.470 0.000 0.000 0.228 173 S C 1.923 176.520 174.600 -0.005 0.000 0.995 173 S CA 0.627 58.826 58.200 -0.001 0.000 0.934 173 S CB -1.107 62.090 63.200 -0.005 0.000 0.771 173 S HN 1.543 nan 8.310 nan 0.000 0.522 174 G N 1.255 110.055 108.800 -0.001 0.000 2.273 174 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 174 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 174 G C -0.153 174.742 174.900 -0.008 0.000 1.047 174 G CA 0.581 45.679 45.100 -0.003 0.000 0.869 174 G HN 0.640 nan 8.290 nan 0.000 0.502 175 K N -0.611 119.783 120.400 -0.010 0.000 2.346 175 K HA 0.446 4.766 4.320 0.000 0.000 0.238 175 K C 0.144 176.735 176.600 -0.016 0.000 1.039 175 K CA -1.021 55.255 56.287 -0.018 0.000 0.861 175 K CB 1.638 34.122 32.500 -0.027 0.000 1.278 175 K HN 0.243 nan 8.250 nan 0.000 0.460 176 E N 2.113 122.301 120.200 -0.021 0.000 2.493 176 E HA -0.065 4.285 4.350 0.000 0.000 0.255 176 E C -0.185 176.401 176.600 -0.024 0.000 0.999 176 E CA 0.212 56.603 56.400 -0.016 0.000 0.934 176 E CB 0.565 30.255 29.700 -0.018 0.000 0.940 176 E HN 0.212 nan 8.360 nan 0.000 0.473 177 R N 3.215 123.711 120.500 -0.007 0.000 2.583 177 R HA -0.085 4.255 4.340 0.000 0.000 0.274 177 R C -0.331 175.928 176.300 -0.069 0.000 0.998 177 R CA -0.551 55.542 56.100 -0.013 0.000 1.081 177 R CB 0.305 30.628 30.300 0.038 0.000 0.940 177 R HN 0.299 nan 8.270 nan 0.000 0.413 178 L N 5.267 126.363 121.223 -0.212 0.000 2.456 178 L HA 0.104 4.444 4.340 0.000 0.000 0.272 178 L C 0.183 176.898 176.870 -0.260 0.000 1.189 178 L CA 0.463 55.050 54.840 -0.423 0.000 0.846 178 L CB 0.526 41.926 42.059 -1.097 0.000 1.111 178 L HN 0.581 nan 8.230 nan 0.000 0.475 179 L N 4.163 125.324 121.223 -0.104 0.000 2.357 179 L HA 0.414 4.754 4.340 0.000 0.000 0.273 179 L C -0.436 176.508 176.870 0.124 0.000 1.080 179 L CA -0.655 54.231 54.840 0.076 0.000 0.803 179 L CB 1.360 43.527 42.059 0.180 0.000 1.174 179 L HN 0.373 nan 8.230 nan 0.000 0.443 180 L N 2.721 124.038 121.223 0.157 0.000 2.343 180 L HA 0.559 4.899 4.340 0.000 0.000 0.278 180 L C -0.210 176.597 176.870 -0.105 0.000 0.996 180 L CA 0.217 55.147 54.840 0.150 0.000 0.831 180 L CB 1.603 43.801 42.059 0.231 0.000 1.232 180 L HN 0.719 nan 8.230 nan 0.000 0.413 181 S N 3.557 119.143 115.700 -0.191 0.000 2.667 181 S HA 1.036 5.506 4.470 0.000 0.000 0.292 181 S C -0.759 173.805 174.600 -0.060 0.000 1.126 181 S CA -0.283 57.693 58.200 -0.373 0.000 0.881 181 S CB 1.947 64.589 63.200 -0.930 0.000 1.132 181 S HN 1.156 nan 8.310 nan 0.000 0.492 182 A N 0.143 122.955 122.820 -0.012 0.000 2.488 182 A HA 0.856 5.176 4.320 0.000 0.000 0.298 182 A C -0.456 177.191 177.584 0.105 0.000 1.044 182 A CA -0.489 51.636 52.037 0.148 0.000 0.693 182 A CB 1.165 20.329 19.000 0.274 0.000 1.272 182 A HN 1.759 nan 8.150 nan 0.000 0.402 183 A N 1.321 124.244 122.820 0.171 0.000 2.320 183 A HA 0.632 4.952 4.320 0.000 0.000 0.287 183 A C 0.233 177.816 177.584 -0.002 0.000 1.181 183 A CA 0.113 52.216 52.037 0.109 0.000 0.831 183 A CB -0.117 18.993 19.000 0.183 0.000 1.102 183 A HN 2.195 nan 8.150 nan 0.000 0.513 184 V N 0.694 120.473 119.914 -0.225 0.000 2.864 184 V HA 0.831 4.951 4.120 0.000 0.000 0.314 184 V C -2.818 173.044 176.094 -0.387 0.000 1.073 184 V CA -2.567 59.489 62.300 -0.407 0.000 0.956 184 V CB 1.974 33.253 31.823 -0.905 0.000 1.023 184 V HN 0.724 nan 8.190 nan 0.000 0.435 185 P HA 0.296 nan 4.420 nan 0.000 0.274 185 P C 0.223 177.446 177.300 -0.128 0.000 1.231 185 P CA 0.124 63.002 63.100 -0.369 0.000 0.790 185 P CB 1.797 33.020 31.700 -0.795 0.000 0.951 186 A N 2.444 125.188 122.820 -0.126 0.000 2.063 186 A HA 0.269 4.589 4.320 0.000 0.000 0.211 186 A C 1.399 179.099 177.584 0.194 0.000 1.177 186 A CA 0.679 52.784 52.037 0.114 0.000 0.759 186 A CB -0.945 18.107 19.000 0.086 0.000 0.857 186 A HN 0.644 nan 8.150 nan 0.000 0.468 187 G N -0.299 108.563 108.800 0.103 0.000 2.353 187 G HA2 0.243 4.203 3.960 0.000 0.000 0.239 187 G HA3 0.243 4.203 3.960 0.000 0.000 0.239 187 G C 0.528 175.539 174.900 0.185 0.000 1.295 187 G CA 0.438 45.660 45.100 0.204 0.000 0.884 187 G HN 0.396 nan 8.290 nan 0.000 0.537 188 Q N 1.598 121.472 119.800 0.124 0.000 2.135 188 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 188 Q C 2.420 178.434 176.000 0.023 0.000 0.981 188 Q CA 2.604 58.431 55.803 0.041 0.000 0.856 188 Q CB -0.373 28.378 28.738 0.022 0.000 0.902 188 Q HN 0.580 nan 8.270 nan 0.000 0.425 189 T N -0.265 114.309 114.554 0.033 0.000 2.788 189 T HA -0.140 4.210 4.350 0.000 0.000 0.268 189 T C 1.056 175.655 174.700 -0.168 0.000 1.044 189 T CA 1.610 63.650 62.100 -0.099 0.000 1.139 189 T CB -0.380 68.366 68.868 -0.202 0.000 0.867 189 T HN 0.392 nan 8.240 nan 0.000 0.454 190 Y N 0.664 120.934 120.300 -0.049 0.000 2.286 190 Y HA 0.042 4.593 4.550 0.000 0.000 0.293 190 Y C 2.568 178.499 175.900 0.051 0.000 1.124 190 Y CA 0.008 58.072 58.100 -0.058 0.000 1.178 190 Y CB -0.732 37.593 38.460 -0.226 0.000 1.010 190 Y HN -0.009 nan 8.280 nan 0.000 0.536 191 V N 0.135 120.159 119.914 0.182 0.000 2.295 191 V HA -0.271 3.849 4.120 0.000 0.000 0.246 191 V C 1.799 177.922 176.094 0.047 0.000 1.049 191 V CA 2.088 64.460 62.300 0.120 0.000 1.024 191 V CB -0.520 31.160 31.823 -0.238 0.000 0.648 191 V HN 0.359 nan 8.190 nan 0.000 0.447 192 D N 0.554 120.935 120.400 -0.032 0.000 2.144 192 D HA -0.120 4.520 4.640 0.000 0.000 0.199 192 D C 2.213 178.475 176.300 -0.063 0.000 0.984 192 D CA 1.684 55.648 54.000 -0.059 0.000 0.834 192 D CB -0.226 40.532 40.800 -0.068 0.000 0.955 192 D HN 0.460 nan 8.370 nan 0.000 0.465 193 A N 0.090 122.866 122.820 -0.073 0.000 1.969 193 A HA 0.103 4.423 4.320 0.000 0.000 0.218 193 A C 2.065 179.547 177.584 -0.171 0.000 1.169 193 A CA 1.876 53.843 52.037 -0.116 0.000 0.635 193 A CB -0.165 18.746 19.000 -0.148 0.000 0.810 193 A HN 0.328 nan 8.150 nan 0.000 0.445 194 G N -3.078 105.582 108.800 -0.234 0.000 3.738 194 G HA2 0.417 4.377 3.960 0.000 0.000 0.241 194 G HA3 0.417 4.377 3.960 0.000 0.000 0.241 194 G C -0.415 174.091 174.900 -0.657 0.000 1.068 194 G CA -0.174 44.619 45.100 -0.511 0.000 0.899 194 G HN 0.264 nan 8.290 nan 0.000 0.519 195 Y N 1.366 121.622 120.300 -0.074 0.000 2.328 195 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 195 Y C 0.228 176.129 175.900 0.001 0.000 0.960 195 Y CA -0.976 57.142 58.100 0.030 0.000 1.134 195 Y CB 1.609 40.118 38.460 0.081 0.000 1.166 195 Y HN -0.021 nan 8.280 nan 0.000 0.464 196 E N 3.774 124.083 120.200 0.182 0.000 2.122 196 E HA 0.092 4.442 4.350 0.000 0.000 0.288 196 E C 0.832 177.506 176.600 0.122 0.000 1.260 196 E CA -0.022 56.435 56.400 0.094 0.000 1.344 196 E CB 0.460 30.201 29.700 0.068 0.000 1.337 196 E HN 0.644 nan 8.360 nan 0.000 0.484 197 V N 1.700 121.666 119.914 0.087 0.000 2.232 197 V HA -0.407 3.713 4.120 0.000 0.000 0.254 197 V C 2.115 178.275 176.094 0.110 0.000 1.058 197 V CA 2.348 64.699 62.300 0.085 0.000 1.048 197 V CB -0.351 31.392 31.823 -0.134 0.000 0.668 197 V HN 0.584 nan 8.190 nan 0.000 0.462 198 D N -0.574 119.857 120.400 0.052 0.000 2.170 198 D HA -0.217 4.423 4.640 0.000 0.000 0.193 198 D C 2.238 178.574 176.300 0.061 0.000 1.004 198 D CA 1.912 55.944 54.000 0.053 0.000 0.860 198 D CB -0.073 40.743 40.800 0.026 0.000 0.931 198 D HN 0.560 nan 8.370 nan 0.000 0.448 199 K N -0.088 120.347 120.400 0.057 0.000 2.116 199 K HA -0.018 4.302 4.320 0.000 0.000 0.203 199 K C 2.371 179.000 176.600 0.048 0.000 1.052 199 K CA 0.782 57.095 56.287 0.044 0.000 0.952 199 K CB -0.017 32.501 32.500 0.030 0.000 0.729 199 K HN 0.357 nan 8.250 nan 0.000 0.446 200 I N -1.922 118.698 120.570 0.083 0.000 2.500 200 I HA 0.014 4.184 4.170 0.000 0.000 0.252 200 I C 2.328 178.499 176.117 0.090 0.000 1.142 200 I CA 0.874 62.216 61.300 0.070 0.000 1.451 200 I CB -0.483 37.598 38.000 0.136 0.000 1.093 200 I HN -0.118 nan 8.210 nan 0.000 0.430 201 A N 1.087 123.985 122.820 0.130 0.000 1.978 201 A HA -0.187 4.133 4.320 0.000 0.000 0.220 201 A C 2.308 179.944 177.584 0.088 0.000 1.170 201 A CA 1.506 53.619 52.037 0.126 0.000 0.636 201 A CB -0.560 18.527 19.000 0.145 0.000 0.810 201 A HN 0.544 nan 8.150 nan 0.000 0.448 202 Q N -0.341 119.500 119.800 0.068 0.000 2.297 202 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 202 Q C 0.948 176.976 176.000 0.047 0.000 0.962 202 Q CA 0.909 56.744 55.803 0.054 0.000 0.879 202 Q CB -0.165 28.598 28.738 0.041 0.000 0.947 202 Q HN 0.718 nan 8.270 nan 0.000 0.462 203 N N -0.525 118.198 118.700 0.038 0.000 2.250 203 N HA 0.123 4.863 4.740 0.000 0.000 0.190 203 N C -0.033 175.497 175.510 0.034 0.000 1.116 203 N CA 0.056 53.121 53.050 0.026 0.000 0.881 203 N CB 1.060 39.541 38.487 -0.010 0.000 1.006 203 N HN 0.148 nan 8.380 nan 0.000 0.491 204 L N 1.730 122.978 121.223 0.041 0.000 2.276 204 L HA 0.196 4.536 4.340 0.000 0.000 0.286 204 L C 1.082 177.987 176.870 0.058 0.000 1.061 204 L CA -0.454 54.404 54.840 0.030 0.000 0.807 204 L CB 1.280 43.356 42.059 0.028 0.000 1.177 204 L HN -0.145 nan 8.230 nan 0.000 0.429 205 D N 3.105 123.539 120.400 0.056 0.000 2.144 205 D HA -0.099 4.541 4.640 0.000 0.000 0.199 205 D C -0.040 176.432 176.300 0.287 0.000 0.984 205 D CA 1.747 55.846 54.000 0.164 0.000 0.834 205 D CB 0.151 41.081 40.800 0.215 0.000 0.955 205 D HN 0.358 nan 8.370 nan 0.000 0.465 206 F N -2.285 117.688 119.950 0.038 0.000 2.703 206 F HA 0.478 5.005 4.527 0.000 0.000 0.308 206 F C -1.401 174.403 175.800 0.007 0.000 1.126 206 F CA -1.416 56.585 58.000 0.003 0.000 0.959 206 F CB 1.100 40.069 39.000 -0.053 0.000 1.297 206 F HN -0.412 nan 8.300 nan 0.000 0.441 207 V N 2.701 122.713 119.914 0.164 0.000 2.370 207 V HA 0.359 4.479 4.120 0.000 0.000 0.283 207 V C -0.734 175.373 176.094 0.022 0.000 1.023 207 V CA -0.811 61.487 62.300 -0.002 0.000 0.857 207 V CB 1.450 33.211 31.823 -0.105 0.000 0.985 207 V HN 0.736 nan 8.190 nan 0.000 0.443 208 N N 4.517 123.229 118.700 0.021 0.000 2.521 208 N HA 0.248 4.988 4.740 0.000 0.000 0.236 208 N C -0.577 174.855 175.510 -0.130 0.000 1.067 208 N CA -0.416 52.680 53.050 0.078 0.000 0.939 208 N CB 1.658 40.312 38.487 0.280 0.000 1.201 208 N HN 0.536 nan 8.380 nan 0.000 0.511 209 L N 2.844 123.925 121.223 -0.237 0.000 2.361 209 L HA 0.249 4.589 4.340 0.000 0.000 0.278 209 L C 0.418 177.047 176.870 -0.400 0.000 1.113 209 L CA 0.169 54.758 54.840 -0.419 0.000 0.849 209 L CB 0.335 42.142 42.059 -0.421 0.000 1.155 209 L HN 0.399 nan 8.230 nan 0.000 0.452 210 M N 6.460 125.758 119.600 -0.503 0.000 3.237 210 M HA 0.239 4.719 4.480 0.000 0.000 0.266 210 M C 0.591 176.207 176.300 -1.139 0.000 1.456 210 M CA -0.078 54.690 55.300 -0.887 0.000 1.593 210 M CB 0.068 32.370 32.600 -0.497 0.000 1.129 210 M HN 0.778 nan 8.290 nan 0.000 0.547 211 A N 3.632 125.855 122.820 -0.994 0.000 3.063 211 A HA 0.435 4.755 4.320 0.000 0.000 0.263 211 A C -0.788 176.407 177.584 -0.649 0.000 1.736 211 A CA -0.162 51.526 52.037 -0.581 0.000 1.408 211 A CB -0.895 18.032 19.000 -0.121 0.000 1.108 211 A HN 0.736 nan 8.150 nan 0.000 0.621 212 Y N -3.859 116.023 120.300 -0.698 0.000 2.871 212 Y HA 0.502 5.053 4.550 0.000 0.000 0.331 212 Y C -0.119 175.423 175.900 -0.596 0.000 1.378 212 Y CA -1.758 56.038 58.100 -0.507 0.000 1.079 212 Y CB 0.142 38.492 38.460 -0.184 0.000 1.441 212 Y HN 0.235 nan 8.280 nan 0.000 0.446 213 D N -0.660 119.806 120.400 0.110 0.000 3.012 213 D HA -0.200 4.440 4.640 0.000 0.000 0.222 213 D C 0.544 176.950 176.300 0.176 0.000 1.167 213 D CA 1.202 55.334 54.000 0.219 0.000 0.854 213 D CB -1.347 39.525 40.800 0.120 0.000 1.107 213 D HN 0.503 nan 8.370 nan 0.000 0.421 214 F N 0.200 120.241 119.950 0.153 0.000 2.216 214 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 214 F C 1.602 177.271 175.800 -0.218 0.000 1.085 214 F CA 1.132 59.081 58.000 -0.085 0.000 1.326 214 F CB 0.083 38.935 39.000 -0.246 0.000 1.027 214 F HN 0.144 nan 8.300 nan 0.000 0.497 215 H N -1.672 117.645 119.070 0.411 0.000 2.851 215 H HA 0.674 5.231 4.556 0.000 0.000 0.372 215 H C 0.196 175.361 175.328 -0.271 0.000 1.158 215 H CA -0.632 55.502 56.048 0.144 0.000 1.159 215 H CB 1.513 31.388 29.762 0.188 0.000 1.757 215 H HN 0.046 nan 8.280 nan 0.000 0.546 216 G N -0.545 107.685 108.800 -0.951 0.000 2.645 216 G HA2 0.258 4.218 3.960 0.000 0.000 0.292 216 G HA3 0.258 4.218 3.960 0.000 0.000 0.292 216 G C 0.329 174.413 174.900 -1.361 0.000 1.415 216 G CA -0.150 43.976 45.100 -1.624 0.000 0.785 216 G HN 0.476 nan 8.290 nan 0.000 0.483 217 S N -1.302 113.709 115.700 -1.149 0.000 2.595 217 S HA -0.072 4.398 4.470 0.000 0.000 0.235 217 S C 1.391 175.877 174.600 -0.190 0.000 0.974 217 S CA 1.374 59.136 58.200 -0.729 0.000 0.942 217 S CB -0.620 62.265 63.200 -0.525 0.000 0.766 217 S HN 0.922 nan 8.310 nan 0.000 0.536 218 W N 1.142 122.447 121.300 0.008 0.000 3.345 218 W HA 0.551 5.211 4.660 0.000 0.000 0.282 218 W C 0.139 176.720 176.519 0.103 0.000 1.302 218 W CA -1.012 56.365 57.345 0.053 0.000 1.724 218 W CB -0.527 28.961 29.460 0.047 0.000 1.104 218 W HN 0.151 nan 8.180 nan 0.000 0.694 219 E N 0.448 120.610 120.200 -0.064 0.000 2.299 219 E HA 0.246 4.596 4.350 0.000 0.000 0.260 219 E C 0.425 177.060 176.600 0.058 0.000 0.944 219 E CA -0.899 55.522 56.400 0.034 0.000 0.815 219 E CB 1.279 30.955 29.700 -0.039 0.000 1.252 219 E HN -0.181 nan 8.360 nan 0.000 0.418 220 K N -0.271 120.137 120.400 0.014 0.000 2.404 220 K HA 0.221 4.541 4.320 0.000 0.000 0.194 220 K C -0.087 176.438 176.600 -0.125 0.000 1.023 220 K CA 0.055 56.329 56.287 -0.022 0.000 1.094 220 K CB 0.394 32.885 32.500 -0.015 0.000 0.841 220 K HN 0.028 nan 8.250 nan 0.000 0.523 221 V N 1.323 121.103 119.914 -0.224 0.000 2.841 221 V HA 0.248 4.368 4.120 0.000 0.000 0.310 221 V C -0.581 174.971 176.094 -0.904 0.000 1.090 221 V CA -1.146 60.883 62.300 -0.451 0.000 0.930 221 V CB 2.246 33.865 31.823 -0.340 0.000 1.014 221 V HN 0.370 nan 8.190 nan 0.000 0.425 222 T N 1.361 115.095 114.554 -1.367 0.000 2.888 222 T HA 0.605 4.955 4.350 0.000 0.000 0.301 222 T C 0.153 173.978 174.700 -1.460 0.000 1.001 222 T CA 0.250 60.948 62.100 -2.336 0.000 1.147 222 T CB 0.896 68.041 68.868 -2.871 0.000 0.931 222 T HN 1.211 nan 8.240 nan 0.000 0.541 223 G N 1.395 109.557 108.800 -1.065 0.000 2.690 223 G HA2 0.435 4.395 3.960 0.000 0.000 0.293 223 G HA3 0.435 4.395 3.960 0.000 0.000 0.293 223 G C -1.380 173.698 174.900 0.297 0.000 1.399 223 G CA -0.813 44.047 45.100 -0.401 0.000 0.890 223 G HN 0.911 nan 8.290 nan 0.000 0.485 224 H N 0.720 120.037 119.070 0.411 0.000 2.610 224 H HA 0.121 4.677 4.556 0.000 0.000 0.336 224 H C 1.347 176.988 175.328 0.522 0.000 1.087 224 H CA 0.063 56.419 56.048 0.512 0.000 1.405 224 H CB 1.709 31.692 29.762 0.369 0.000 1.460 224 H HN 0.605 nan 8.280 nan 0.000 0.538 225 N N 2.093 120.943 118.700 0.249 0.000 2.120 225 N HA -0.173 4.567 4.740 0.000 0.000 0.188 225 N C 0.097 175.912 175.510 0.508 0.000 1.024 225 N CA 1.375 54.615 53.050 0.316 0.000 0.852 225 N CB 0.224 38.785 38.487 0.123 0.000 1.003 225 N HN 0.294 nan 8.380 nan 0.000 0.424 226 S N 0.209 116.363 115.700 0.758 0.000 2.235 226 S HA 0.361 4.831 4.470 0.000 0.000 0.152 226 S C -2.917 171.863 174.600 0.300 0.000 1.649 226 S CA -1.325 57.230 58.200 0.592 0.000 1.277 226 S CB 0.466 63.898 63.200 0.387 0.000 1.299 226 S HN 0.163 nan 8.310 nan 0.000 0.388 227 P HA 0.152 nan 4.420 nan 0.000 0.281 227 P C 0.885 178.052 177.300 -0.221 0.000 1.252 227 P CA -0.555 62.478 63.100 -0.112 0.000 0.778 227 P CB 1.337 33.046 31.700 0.017 0.000 0.895 228 L N 4.522 125.543 121.223 -0.335 0.000 2.056 228 L HA 0.021 4.361 4.340 0.000 0.000 0.207 228 L C 0.210 176.678 176.870 -0.670 0.000 1.078 228 L CA 1.876 56.355 54.840 -0.601 0.000 0.749 228 L CB -0.927 40.656 42.059 -0.794 0.000 0.901 228 L HN 0.275 nan 8.230 nan 0.000 0.433 229 Y N -0.762 119.447 120.300 -0.151 0.000 2.630 229 Y HA 0.435 4.985 4.550 0.000 0.000 0.337 229 Y C 0.274 176.122 175.900 -0.085 0.000 1.051 229 Y CA -1.699 56.337 58.100 -0.108 0.000 1.121 229 Y CB 0.730 39.157 38.460 -0.056 0.000 1.299 229 Y HN -0.021 nan 8.280 nan 0.000 0.498 230 K N 0.983 121.458 120.400 0.125 0.000 2.102 230 K HA 0.553 4.873 4.320 0.000 0.000 0.244 230 K C -0.591 176.053 176.600 0.073 0.000 1.021 230 K CA -0.852 55.474 56.287 0.065 0.000 0.913 230 K CB 0.851 33.374 32.500 0.039 0.000 1.062 230 K HN 0.552 nan 8.250 nan 0.000 0.485 231 R N 1.244 121.780 120.500 0.060 0.000 2.404 231 R HA 0.046 4.386 4.340 0.000 0.000 0.291 231 R C 1.098 177.417 176.300 0.031 0.000 1.025 231 R CA -0.374 55.756 56.100 0.049 0.000 0.991 231 R CB 0.964 31.289 30.300 0.042 0.000 1.053 231 R HN 0.752 nan 8.270 nan 0.000 0.479 232 Q N 1.564 121.378 119.800 0.025 0.000 2.133 232 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 232 Q C 0.888 176.894 176.000 0.011 0.000 0.991 232 Q CA 1.781 57.592 55.803 0.013 0.000 0.867 232 Q CB 0.054 28.798 28.738 0.011 0.000 0.911 232 Q HN 0.581 nan 8.270 nan 0.000 0.417 233 E N 1.281 121.488 120.200 0.011 0.000 2.335 233 E HA -0.040 4.310 4.350 0.000 0.000 0.191 233 E C -0.347 176.257 176.600 0.005 0.000 1.150 233 E CA 0.332 56.735 56.400 0.005 0.000 1.001 233 E CB -0.124 29.575 29.700 -0.002 0.000 1.127 233 E HN 0.424 nan 8.360 nan 0.000 0.462 234 Q N 0.917 120.725 119.800 0.013 0.000 2.353 234 Q HA 0.458 4.798 4.340 0.000 0.000 0.268 234 Q C -0.761 175.251 176.000 0.020 0.000 1.045 234 Q CA -0.687 55.128 55.803 0.020 0.000 0.811 234 Q CB 2.204 30.962 28.738 0.035 0.000 1.305 234 Q HN 0.249 nan 8.270 nan 0.000 0.447 235 S N 0.084 115.797 115.700 0.022 0.000 2.556 235 S HA 0.894 5.364 4.470 0.000 0.000 0.271 235 S C 0.224 174.839 174.600 0.024 0.000 1.135 235 S CA -0.056 58.156 58.200 0.019 0.000 0.858 235 S CB 1.907 65.114 63.200 0.013 0.000 1.114 235 S HN 1.057 nan 8.310 nan 0.000 0.468 236 G N 1.794 110.607 108.800 0.021 0.000 2.509 236 G HA2 0.059 4.019 3.960 0.000 0.000 0.259 236 G HA3 0.059 4.019 3.960 0.000 0.000 0.259 236 G C 1.030 175.949 174.900 0.031 0.000 1.169 236 G CA 0.574 45.688 45.100 0.023 0.000 0.953 236 G HN 1.977 nan 8.290 nan 0.000 0.563 237 A N -0.446 122.397 122.820 0.038 0.000 1.972 237 A HA 0.323 4.643 4.320 0.000 0.000 0.219 237 A C 2.937 180.562 177.584 0.069 0.000 1.169 237 A CA 3.383 55.450 52.037 0.052 0.000 0.635 237 A CB -0.932 18.102 19.000 0.057 0.000 0.810 237 A HN 2.337 nan 8.150 nan 0.000 0.446 238 A N -0.541 122.322 122.820 0.072 0.000 2.067 238 A HA 0.284 4.604 4.320 0.000 0.000 0.219 238 A C 2.169 179.801 177.584 0.081 0.000 1.158 238 A CA 1.529 53.624 52.037 0.097 0.000 0.661 238 A CB -0.577 18.474 19.000 0.084 0.000 0.801 238 A HN 1.012 nan 8.150 nan 0.000 0.452 239 A N -0.011 122.838 122.820 0.049 0.000 2.251 239 A HA 0.188 4.508 4.320 0.000 0.000 0.209 239 A C 2.074 179.661 177.584 0.006 0.000 1.187 239 A CA 1.251 53.306 52.037 0.030 0.000 0.823 239 A CB -0.470 18.544 19.000 0.024 0.000 0.846 239 A HN 0.819 nan 8.150 nan 0.000 0.486 240 S N -0.509 115.196 115.700 0.010 0.000 2.535 240 S HA 0.201 4.671 4.470 0.000 0.000 0.214 240 S C 0.713 175.261 174.600 -0.088 0.000 0.980 240 S CA -0.190 58.002 58.200 -0.014 0.000 0.907 240 S CB -0.497 62.720 63.200 0.028 0.000 0.790 240 S HN 0.374 nan 8.310 nan 0.000 0.510 241 L N 3.582 124.750 121.223 -0.093 0.000 2.650 241 L HA 0.345 4.685 4.340 0.000 0.000 0.239 241 L C -0.199 176.207 176.870 -0.775 0.000 1.412 241 L CA -0.397 54.298 54.840 -0.241 0.000 1.219 241 L CB -1.686 40.334 42.059 -0.065 0.000 1.534 241 L HN 0.510 nan 8.230 nan 0.000 0.430 242 N N -3.033 115.005 118.700 -1.103 0.000 2.591 242 N HA 0.272 5.012 4.740 0.000 0.000 0.263 242 N C 0.322 175.232 175.510 -1.001 0.000 1.308 242 N CA -0.963 51.398 53.050 -1.148 0.000 0.837 242 N CB 1.179 39.411 38.487 -0.424 0.000 1.548 242 N HN -0.239 nan 8.380 nan 0.000 0.493 243 V N -0.087 119.464 119.914 -0.605 0.000 2.231 243 V HA -0.294 3.826 4.120 0.000 0.000 0.248 243 V C 1.787 177.781 176.094 -0.167 0.000 1.054 243 V CA 2.474 64.659 62.300 -0.192 0.000 1.015 243 V CB -0.848 30.825 31.823 -0.250 0.000 0.638 243 V HN 0.904 nan 8.190 nan 0.000 0.444 244 D N 0.055 120.304 120.400 -0.251 0.000 2.133 244 D HA -0.219 4.421 4.640 0.000 0.000 0.192 244 D C 2.135 178.480 176.300 0.075 0.000 1.001 244 D CA 1.950 55.942 54.000 -0.013 0.000 0.844 244 D CB -0.293 40.591 40.800 0.140 0.000 0.944 244 D HN 0.407 nan 8.370 nan 0.000 0.447 245 A N 0.513 123.335 122.820 0.004 0.000 1.883 245 A HA -0.056 4.264 4.320 0.000 0.000 0.217 245 A C 2.417 180.054 177.584 0.087 0.000 1.186 245 A CA 2.811 54.866 52.037 0.030 0.000 0.624 245 A CB -1.123 17.862 19.000 -0.025 0.000 0.822 245 A HN 0.331 nan 8.150 nan 0.000 0.444 246 A N -0.666 122.221 122.820 0.113 0.000 1.883 246 A HA -0.023 4.297 4.320 0.000 0.000 0.217 246 A C 2.274 180.038 177.584 0.300 0.000 1.186 246 A CA 1.958 54.142 52.037 0.245 0.000 0.624 246 A CB -1.007 18.175 19.000 0.304 0.000 0.822 246 A HN 0.405 nan 8.150 nan 0.000 0.444 247 V N -0.040 120.003 119.914 0.215 0.000 2.237 247 V HA -0.263 3.857 4.120 0.000 0.000 0.245 247 V C 2.717 178.946 176.094 0.225 0.000 1.046 247 V CA 2.022 64.464 62.300 0.237 0.000 1.007 247 V CB -0.862 31.121 31.823 0.267 0.000 0.638 247 V HN 0.546 nan 8.190 nan 0.000 0.445 248 Q N -0.165 119.744 119.800 0.182 0.000 2.152 248 Q HA -0.307 4.033 4.340 0.000 0.000 0.206 248 Q C 2.211 178.268 176.000 0.096 0.000 0.985 248 Q CA 2.133 58.013 55.803 0.128 0.000 0.863 248 Q CB -0.470 28.331 28.738 0.105 0.000 0.904 248 Q HN 0.781 nan 8.270 nan 0.000 0.422 249 Q N -0.667 119.189 119.800 0.094 0.000 2.020 249 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 249 Q C 1.704 177.657 176.000 -0.079 0.000 0.982 249 Q CA 1.416 57.215 55.803 -0.008 0.000 0.838 249 Q CB -0.148 28.569 28.738 -0.035 0.000 0.899 249 Q HN 0.405 nan 8.270 nan 0.000 0.423 250 W N 0.689 121.995 121.300 0.011 0.000 2.402 250 W HA -0.062 4.598 4.660 0.000 0.000 0.286 250 W C 2.002 178.531 176.519 0.016 0.000 1.221 250 W CA 0.598 57.945 57.345 0.004 0.000 1.257 250 W CB -0.146 29.308 29.460 -0.009 0.000 1.120 250 W HN 0.196 nan 8.180 nan 0.000 0.551 251 L N -0.405 120.935 121.223 0.195 0.000 1.988 251 L HA -0.252 4.088 4.340 0.000 0.000 0.207 251 L C 2.517 179.425 176.870 0.063 0.000 1.071 251 L CA 1.471 56.386 54.840 0.125 0.000 0.744 251 L CB -1.118 41.003 42.059 0.104 0.000 0.893 251 L HN -0.028 nan 8.230 nan 0.000 0.433 252 Q N 0.085 119.906 119.800 0.034 0.000 2.112 252 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 252 Q C 1.918 177.906 176.000 -0.021 0.000 0.987 252 Q CA 1.619 57.424 55.803 0.003 0.000 0.858 252 Q CB -0.030 28.702 28.738 -0.009 0.000 0.905 252 Q HN 0.359 nan 8.270 nan 0.000 0.420 253 K N -1.021 119.343 120.400 -0.061 0.000 2.555 253 K HA 0.009 4.329 4.320 0.000 0.000 0.193 253 K C 0.636 177.216 176.600 -0.034 0.000 1.032 253 K CA 0.746 56.978 56.287 -0.092 0.000 1.004 253 K CB 0.459 32.824 32.500 -0.225 0.000 0.804 253 K HN 0.407 nan 8.250 nan 0.000 0.496 254 G N 1.392 110.201 108.800 0.014 0.000 2.145 254 G HA2 -0.165 3.795 3.960 0.000 0.000 0.145 254 G HA3 -0.165 3.795 3.960 0.000 0.000 0.145 254 G C -0.111 174.842 174.900 0.088 0.000 1.017 254 G CA -0.485 44.641 45.100 0.044 0.000 0.682 254 G HN 0.179 nan 8.290 nan 0.000 0.504 255 T N 2.554 117.185 114.554 0.129 0.000 2.744 255 T HA 0.531 4.881 4.350 0.000 0.000 0.291 255 T C -2.332 172.440 174.700 0.119 0.000 0.957 255 T CA -1.012 61.188 62.100 0.167 0.000 1.002 255 T CB 1.955 70.987 68.868 0.273 0.000 0.919 255 T HN 0.062 nan 8.240 nan 0.000 0.468 256 P HA 0.162 nan 4.420 nan 0.000 0.263 256 P C 0.644 177.987 177.300 0.072 0.000 1.195 256 P CA -0.164 62.979 63.100 0.072 0.000 0.762 256 P CB 0.403 32.143 31.700 0.066 0.000 0.799 257 A N 3.659 126.512 122.820 0.056 0.000 1.997 257 A HA -0.232 4.088 4.320 0.000 0.000 0.221 257 A C 2.040 179.645 177.584 0.035 0.000 1.172 257 A CA 2.357 54.422 52.037 0.047 0.000 0.645 257 A CB -1.435 17.581 19.000 0.025 0.000 0.813 257 A HN 0.595 nan 8.150 nan 0.000 0.454 258 S N -1.040 114.679 115.700 0.032 0.000 2.489 258 S HA 0.012 4.482 4.470 0.000 0.000 0.228 258 S C 1.523 176.142 174.600 0.031 0.000 0.995 258 S CA 1.108 59.320 58.200 0.021 0.000 0.934 258 S CB -0.084 63.127 63.200 0.019 0.000 0.771 258 S HN 0.637 nan 8.310 nan 0.000 0.522 259 K N -0.042 120.395 120.400 0.062 0.000 2.361 259 K HA 0.307 4.627 4.320 0.000 0.000 0.194 259 K C -0.227 176.432 176.600 0.098 0.000 1.032 259 K CA -0.194 56.153 56.287 0.100 0.000 1.048 259 K CB 0.086 32.658 32.500 0.121 0.000 0.842 259 K HN 0.274 nan 8.250 nan 0.000 0.526 260 L N 2.809 124.070 121.223 0.063 0.000 2.283 260 L HA 0.187 4.527 4.340 0.000 0.000 0.287 260 L C -0.759 176.117 176.870 0.011 0.000 1.073 260 L CA -0.080 54.781 54.840 0.035 0.000 0.822 260 L CB 0.379 42.471 42.059 0.056 0.000 1.186 260 L HN -0.066 nan 8.230 nan 0.000 0.436 261 I N 6.209 126.781 120.570 0.003 0.000 2.321 261 I HA 0.177 4.348 4.170 0.000 0.000 0.291 261 I C -0.177 175.925 176.117 -0.026 0.000 0.998 261 I CA -0.893 60.399 61.300 -0.014 0.000 1.227 261 I CB 1.152 39.155 38.000 0.005 0.000 1.368 261 I HN 0.442 nan 8.210 nan 0.000 0.466 262 L N 6.766 127.975 121.223 -0.023 0.000 2.325 262 L HA 0.485 4.825 4.340 0.000 0.000 0.284 262 L C 0.743 177.587 176.870 -0.043 0.000 1.089 262 L CA 0.212 55.032 54.840 -0.033 0.000 0.836 262 L CB 0.327 42.389 42.059 0.006 0.000 1.184 262 L HN 0.711 nan 8.230 nan 0.000 0.444 263 G N 5.792 114.553 108.800 -0.065 0.000 2.483 263 G HA2 0.482 4.442 3.960 0.000 0.000 0.248 263 G HA3 0.482 4.442 3.960 0.000 0.000 0.248 263 G C -0.565 174.371 174.900 0.061 0.000 1.248 263 G CA -0.528 44.581 45.100 0.014 0.000 0.838 263 G HN 0.628 nan 8.290 nan 0.000 0.566 264 M N 2.863 122.599 119.600 0.227 0.000 2.484 264 M HA 0.375 4.855 4.480 0.000 0.000 0.289 264 M C -2.654 173.876 176.300 0.382 0.000 1.206 264 M CA -1.689 53.752 55.300 0.235 0.000 0.892 264 M CB 3.695 36.179 32.600 -0.194 0.000 1.712 264 M HN 0.302 nan 8.290 nan 0.000 0.462 265 P HA 0.322 nan 4.420 nan 0.000 0.299 265 P C -0.373 176.977 177.300 0.083 0.000 1.323 265 P CA -0.477 62.584 63.100 -0.065 0.000 0.896 265 P CB 1.283 32.478 31.700 -0.843 0.000 1.081 266 T N -0.611 114.037 114.554 0.156 0.000 3.223 266 T HA 0.269 4.619 4.350 0.000 0.000 0.259 266 T C 0.297 175.114 174.700 0.195 0.000 1.015 266 T CA -0.142 62.040 62.100 0.137 0.000 0.908 266 T CB -1.142 67.838 68.868 0.187 0.000 1.054 266 T HN 0.488 nan 8.240 nan 0.000 0.567 267 Y N -1.389 118.978 120.300 0.112 0.000 2.605 267 Y HA 0.868 5.418 4.550 -0.000 0.000 0.343 267 Y C -0.106 175.852 175.900 0.097 0.000 1.036 267 Y CA -1.936 56.208 58.100 0.074 0.000 1.065 267 Y CB 1.111 39.607 38.460 0.060 0.000 1.288 267 Y HN 0.107 nan 8.280 nan 0.000 0.481 268 G N 1.178 110.114 108.800 0.226 0.000 2.658 268 G HA2 0.694 4.654 3.960 0.000 0.000 0.292 268 G HA3 0.694 4.654 3.960 0.000 0.000 0.292 268 G C -1.671 173.343 174.900 0.190 0.000 1.320 268 G CA -1.645 43.538 45.100 0.138 0.000 0.933 268 G HN 0.665 nan 8.290 nan 0.000 0.476 269 R N 0.113 120.689 120.500 0.127 0.000 2.445 269 R HA 0.571 4.911 4.340 0.000 0.000 0.308 269 R C -0.264 176.087 176.300 0.086 0.000 0.961 269 R CA -0.522 55.623 56.100 0.075 0.000 0.862 269 R CB 1.941 32.258 30.300 0.028 0.000 1.144 269 R HN 0.671 nan 8.270 nan 0.000 0.447 270 S N 1.930 117.611 115.700 -0.032 0.000 2.638 270 S HA 0.746 5.216 4.470 0.000 0.000 0.298 270 S C -0.593 173.913 174.600 -0.158 0.000 1.111 270 S CA -0.659 57.610 58.200 0.115 0.000 1.027 270 S CB 1.136 64.421 63.200 0.143 0.000 1.064 270 S HN 0.360 nan 8.310 nan 0.000 0.525 271 F N -0.652 119.427 119.950 0.214 0.000 2.613 271 F HA 0.556 5.083 4.527 -0.000 0.000 0.314 271 F C 0.274 176.148 175.800 0.122 0.000 1.075 271 F CA -0.769 57.281 58.000 0.082 0.000 0.945 271 F CB 2.124 41.078 39.000 -0.076 0.000 1.310 271 F HN 0.507 nan 8.300 nan 0.000 0.467 272 T N 3.105 117.812 114.554 0.255 0.000 2.767 272 T HA 0.540 4.890 4.350 0.000 0.000 0.284 272 T C -0.245 174.531 174.700 0.127 0.000 0.973 272 T CA -0.528 61.678 62.100 0.177 0.000 0.996 272 T CB 0.448 69.384 68.868 0.112 0.000 0.927 272 T HN 0.289 nan 8.240 nan 0.000 0.456 273 L N 2.789 124.076 121.223 0.108 0.000 2.380 273 L HA 0.294 4.634 4.340 0.000 0.000 0.273 273 L C 1.810 178.682 176.870 0.004 0.000 1.138 273 L CA -0.612 54.241 54.840 0.022 0.000 0.832 273 L CB 0.532 42.607 42.059 0.027 0.000 1.124 273 L HN 0.795 nan 8.230 nan 0.000 0.454 274 A N 2.473 125.274 122.820 -0.032 0.000 1.978 274 A HA -0.096 4.224 4.320 0.000 0.000 0.220 274 A C 1.098 178.670 177.584 -0.021 0.000 1.170 274 A CA 1.635 53.657 52.037 -0.025 0.000 0.636 274 A CB -0.060 18.913 19.000 -0.045 0.000 0.810 274 A HN 0.622 nan 8.150 nan 0.000 0.448 275 S N -2.068 113.613 115.700 -0.031 0.000 2.566 275 S HA 0.361 4.831 4.470 0.000 0.000 0.273 275 S C 0.479 175.058 174.600 -0.034 0.000 1.157 275 S CA 0.175 58.359 58.200 -0.026 0.000 0.938 275 S CB 1.367 64.548 63.200 -0.033 0.000 1.087 275 S HN 0.758 nan 8.310 nan 0.000 0.474 276 S N 2.583 118.271 115.700 -0.019 0.000 2.660 276 S HA -0.009 4.461 4.470 0.000 0.000 0.228 276 S C 1.426 175.985 174.600 -0.068 0.000 0.966 276 S CA 0.763 58.946 58.200 -0.029 0.000 0.940 276 S CB -0.503 62.704 63.200 0.012 0.000 0.773 276 S HN 0.870 nan 8.310 nan 0.000 0.535 277 S N 0.135 115.799 115.700 -0.060 0.000 2.470 277 S HA 0.104 4.574 4.470 0.000 0.000 0.222 277 S C 0.447 174.997 174.600 -0.085 0.000 1.024 277 S CA 0.032 58.196 58.200 -0.060 0.000 0.931 277 S CB -0.215 62.964 63.200 -0.036 0.000 0.791 277 S HN 0.439 nan 8.310 nan 0.000 0.513 278 D N 2.410 122.752 120.400 -0.097 0.000 2.477 278 D HA 0.288 4.928 4.640 0.000 0.000 0.239 278 D C 0.527 176.740 176.300 -0.145 0.000 1.102 278 D CA -0.039 53.896 54.000 -0.108 0.000 0.901 278 D CB 1.273 42.013 40.800 -0.100 0.000 1.026 278 D HN 0.337 nan 8.370 nan 0.000 0.515 279 T N 0.061 114.508 114.554 -0.179 0.000 3.092 279 T HA 0.108 4.458 4.350 0.000 0.000 0.258 279 T C 1.049 175.802 174.700 0.088 0.000 1.031 279 T CA -0.558 61.431 62.100 -0.185 0.000 0.925 279 T CB 0.121 68.469 68.868 -0.866 0.000 1.036 279 T HN 0.328 nan 8.240 nan 0.000 0.544 280 R N 0.776 121.298 120.500 0.037 0.000 2.726 280 R HA 0.493 4.833 4.340 0.000 0.000 0.272 280 R C 0.042 176.330 176.300 -0.020 0.000 1.097 280 R CA -0.643 55.534 56.100 0.129 0.000 1.198 280 R CB 0.128 30.463 30.300 0.059 0.000 1.114 280 R HN 0.100 nan 8.270 nan 0.000 0.550 281 V N 1.043 120.959 119.914 0.003 0.000 2.470 281 V HA 0.406 4.526 4.120 0.000 0.000 0.276 281 V C 0.947 176.885 176.094 -0.259 0.000 1.040 281 V CA 1.318 63.522 62.300 -0.160 0.000 1.008 281 V CB -0.080 31.761 31.823 0.030 0.000 0.990 281 V HN 1.106 nan 8.190 nan 0.000 0.477 282 G N 4.043 112.555 108.800 -0.480 0.000 2.184 282 G HA2 -0.016 3.944 3.960 0.000 0.000 0.206 282 G HA3 -0.016 3.944 3.960 0.000 0.000 0.206 282 G C 0.440 175.117 174.900 -0.372 0.000 0.995 282 G CA 0.051 44.920 45.100 -0.385 0.000 0.651 282 G HN 1.865 nan 8.290 nan 0.000 0.511 283 A N 0.384 122.935 122.820 -0.448 0.000 2.346 283 A HA 0.703 5.023 4.320 0.000 0.000 0.252 283 A C -2.068 175.288 177.584 -0.380 0.000 1.089 283 A CA -0.828 50.995 52.037 -0.357 0.000 0.797 283 A CB 0.179 18.978 19.000 -0.335 0.000 1.047 283 A HN 0.121 nan 8.150 nan 0.000 0.494 284 P HA 0.351 nan 4.420 nan 0.000 0.271 284 P C -0.883 176.297 177.300 -0.200 0.000 1.233 284 P CA 0.516 63.496 63.100 -0.199 0.000 0.764 284 P CB 0.988 32.613 31.700 -0.125 0.000 0.825 285 A N 2.676 125.386 122.820 -0.184 0.000 2.331 285 A HA 0.482 4.802 4.320 0.000 0.000 0.320 285 A C 1.062 178.643 177.584 -0.005 0.000 1.138 285 A CA -0.260 51.722 52.037 -0.091 0.000 0.790 285 A CB 0.512 19.472 19.000 -0.067 0.000 1.206 285 A HN 0.526 nan 8.150 nan 0.000 0.470 286 T N -0.676 113.893 114.554 0.025 0.000 3.129 286 T HA 0.498 4.848 4.350 0.000 0.000 0.251 286 T C 0.873 175.605 174.700 0.054 0.000 1.117 286 T CA 0.756 62.875 62.100 0.031 0.000 1.034 286 T CB -0.471 68.413 68.868 0.026 0.000 0.968 286 T HN 2.333 nan 8.240 nan 0.000 0.526 287 G N 1.289 110.139 108.800 0.084 0.000 2.346 287 G HA2 0.299 4.260 3.960 0.000 0.000 0.294 287 G HA3 0.299 4.260 3.960 0.000 0.000 0.294 287 G C -0.478 174.460 174.900 0.064 0.000 1.294 287 G CA -0.481 44.664 45.100 0.075 0.000 0.962 287 G HN 0.938 nan 8.290 nan 0.000 0.508 288 S N -0.653 115.050 115.700 0.005 0.000 2.560 288 S HA 0.502 4.972 4.470 0.000 0.000 0.276 288 S C 1.032 175.646 174.600 0.024 0.000 1.350 288 S CA 0.819 58.988 58.200 -0.050 0.000 1.024 288 S CB 0.885 64.070 63.200 -0.024 0.000 0.864 288 S HN 2.192 nan 8.310 nan 0.000 0.536 289 G N 0.739 109.556 108.800 0.029 0.000 2.507 289 G HA2 0.471 4.431 3.960 0.000 0.000 0.271 289 G HA3 0.471 4.431 3.960 0.000 0.000 0.271 289 G C -0.185 174.775 174.900 0.101 0.000 1.189 289 G CA -0.806 44.365 45.100 0.119 0.000 0.859 289 G HN 0.868 nan 8.290 nan 0.000 0.542 290 T N 2.876 117.500 114.554 0.116 0.000 2.923 290 T HA 0.138 4.488 4.350 0.000 0.000 0.304 290 T C -1.898 172.858 174.700 0.095 0.000 1.044 290 T CA 0.023 62.176 62.100 0.088 0.000 1.141 290 T CB 0.550 69.462 68.868 0.072 0.000 1.023 290 T HN 0.261 nan 8.240 nan 0.000 0.533 291 P HA 0.211 nan 4.420 nan 0.000 0.268 291 P C 0.362 177.716 177.300 0.089 0.000 1.208 291 P CA -0.211 62.934 63.100 0.074 0.000 0.777 291 P CB 0.368 32.104 31.700 0.059 0.000 0.875 292 G N 2.914 111.777 108.800 0.104 0.000 2.467 292 G HA2 0.195 4.155 3.960 0.000 0.000 0.257 292 G HA3 0.195 4.155 3.960 0.000 0.000 0.257 292 G C -1.446 173.510 174.900 0.093 0.000 1.227 292 G CA -1.062 44.115 45.100 0.128 0.000 0.835 292 G HN 0.348 nan 8.290 nan 0.000 0.556 293 P HA -0.120 nan 4.420 nan 0.000 0.219 293 P C 0.819 177.963 177.300 -0.261 0.000 1.146 293 P CA 1.223 64.225 63.100 -0.164 0.000 0.808 293 P CB 0.156 31.679 31.700 -0.296 0.000 0.779 294 F N 0.144 120.224 119.950 0.216 0.000 2.514 294 F HA 0.035 4.562 4.527 -0.000 0.000 0.281 294 F C 2.612 178.553 175.800 0.236 0.000 1.060 294 F CA 1.532 59.688 58.000 0.261 0.000 1.397 294 F CB -1.433 37.828 39.000 0.435 0.000 1.129 294 F HN -0.110 nan 8.300 nan 0.000 0.620 295 T N -2.344 112.434 114.554 0.373 0.000 2.985 295 T HA -0.053 4.297 4.350 0.000 0.000 0.266 295 T C 0.914 175.727 174.700 0.190 0.000 1.076 295 T CA 0.306 62.561 62.100 0.259 0.000 1.135 295 T CB -0.543 68.427 68.868 0.169 0.000 0.890 295 T HN 0.158 nan 8.240 nan 0.000 0.480 296 K N 1.692 122.182 120.400 0.150 0.000 3.311 296 K HA -0.186 4.134 4.320 0.000 0.000 0.270 296 K C -0.199 176.457 176.600 0.093 0.000 0.927 296 K CA 0.751 57.101 56.287 0.105 0.000 0.706 296 K CB -1.362 31.197 32.500 0.099 0.000 1.418 296 K HN 0.701 nan 8.250 nan 0.000 0.459 297 E N 0.525 120.777 120.200 0.087 0.000 2.768 297 E HA 0.178 4.528 4.350 0.000 0.000 0.290 297 E C 0.099 176.734 176.600 0.058 0.000 1.100 297 E CA -0.298 56.144 56.400 0.069 0.000 0.768 297 E CB 0.882 30.625 29.700 0.072 0.000 1.501 297 E HN 0.387 nan 8.360 nan 0.000 0.384 298 G N 0.942 109.773 108.800 0.053 0.000 2.287 298 G HA2 0.264 4.224 3.960 0.000 0.000 0.235 298 G HA3 0.264 4.224 3.960 0.000 0.000 0.235 298 G C 1.003 175.917 174.900 0.023 0.000 1.258 298 G CA 0.716 45.842 45.100 0.044 0.000 0.884 298 G HN 0.871 nan 8.290 nan 0.000 0.518 299 G N 0.757 109.555 108.800 -0.005 0.000 2.213 299 G HA2 0.021 3.981 3.960 0.000 0.000 0.226 299 G HA3 0.021 3.981 3.960 0.000 0.000 0.226 299 G C 0.174 175.047 174.900 -0.045 0.000 0.992 299 G CA 1.119 46.173 45.100 -0.077 0.000 0.632 299 G HN 1.873 nan 8.290 nan 0.000 0.511 300 M N -0.848 118.761 119.600 0.015 0.000 2.575 300 M HA 0.921 5.401 4.480 0.000 0.000 0.284 300 M C -1.219 175.113 176.300 0.054 0.000 1.253 300 M CA -1.079 54.252 55.300 0.052 0.000 0.861 300 M CB 1.939 34.544 32.600 0.008 0.000 1.733 300 M HN 0.206 nan 8.290 nan 0.000 0.462 301 L N 1.337 122.600 121.223 0.067 0.000 2.505 301 L HA 0.880 5.220 4.340 0.000 0.000 0.259 301 L C -0.595 176.261 176.870 -0.023 0.000 0.952 301 L CA -1.274 53.567 54.840 0.002 0.000 0.840 301 L CB 2.275 44.296 42.059 -0.064 0.000 1.358 301 L HN 1.132 nan 8.230 nan 0.000 0.409 302 A N 0.724 123.439 122.820 -0.176 0.000 2.366 302 A HA 0.166 4.486 4.320 0.000 0.000 0.249 302 A C 0.390 177.790 177.584 -0.306 0.000 1.084 302 A CA 0.163 52.003 52.037 -0.327 0.000 0.794 302 A CB 0.102 18.506 19.000 -0.994 0.000 1.034 302 A HN 0.782 nan 8.150 nan 0.000 0.491 303 Y N 1.722 121.883 120.300 -0.231 0.000 2.207 303 Y HA -0.316 4.234 4.550 0.000 0.000 0.287 303 Y C 1.884 177.675 175.900 -0.181 0.000 1.156 303 Y CA 2.803 60.814 58.100 -0.148 0.000 1.182 303 Y CB -0.627 37.807 38.460 -0.043 0.000 0.979 303 Y HN 0.817 nan 8.280 nan 0.000 0.521 304 Y N -0.717 119.480 120.300 -0.172 0.000 2.639 304 Y HA 0.079 4.629 4.550 0.000 0.000 0.297 304 Y C 1.566 177.322 175.900 -0.239 0.000 1.151 304 Y CA 0.761 58.654 58.100 -0.344 0.000 1.335 304 Y CB -1.063 37.170 38.460 -0.378 0.000 0.994 304 Y HN 0.235 nan 8.280 nan 0.000 0.548 305 E N 0.168 120.223 120.200 -0.242 0.000 2.216 305 E HA 0.003 4.353 4.350 0.000 0.000 0.192 305 E C 1.971 178.441 176.600 -0.217 0.000 0.973 305 E CA 0.760 57.147 56.400 -0.022 0.000 0.851 305 E CB 0.082 29.772 29.700 -0.017 0.000 0.804 305 E HN 0.384 nan 8.360 nan 0.000 0.477 306 V N 0.815 120.377 119.914 -0.587 0.000 2.970 306 V HA -0.205 3.915 4.120 0.000 0.000 0.260 306 V C 2.067 177.668 176.094 -0.821 0.000 1.100 306 V CA 1.012 62.661 62.300 -1.084 0.000 1.122 306 V CB -0.326 30.755 31.823 -1.237 0.000 0.721 306 V HN 0.445 nan 8.190 nan 0.000 0.483 307 c N 0.491 118.760 118.600 -0.552 0.000 2.457 307 c HA -0.045 4.525 4.570 0.000 0.000 0.278 307 c C 2.475 176.504 174.090 -0.101 0.000 1.309 307 c CA 0.894 57.003 56.329 -0.367 0.000 1.735 307 c CB -0.861 41.408 42.510 -0.401 0.000 1.992 307 c HN 0.658 nan 8.230 nan 0.000 0.493 308 S N -1.032 114.693 115.700 0.042 0.000 3.227 308 S HA 0.065 4.535 4.470 0.000 0.000 0.249 308 S C -0.727 174.079 174.600 0.344 0.000 1.322 308 S CA -0.102 58.198 58.200 0.166 0.000 1.253 308 S CB -0.866 62.451 63.200 0.195 0.000 1.076 308 S HN 0.620 nan 8.310 nan 0.000 0.471 309 W N 1.780 123.007 121.300 -0.121 0.000 2.433 309 W HA 0.538 5.198 4.660 0.000 0.000 0.288 309 W C 0.020 176.480 176.519 -0.099 0.000 0.986 309 W CA -1.327 55.950 57.345 -0.114 0.000 1.680 309 W CB 0.628 29.990 29.460 -0.164 0.000 1.615 309 W HN 0.125 nan 8.180 nan 0.000 0.416 310 K N 0.460 120.892 120.400 0.054 0.000 2.143 310 K HA 0.644 4.964 4.320 0.000 0.000 0.272 310 K C 1.015 177.604 176.600 -0.018 0.000 1.001 310 K CA 0.475 56.771 56.287 0.015 0.000 0.915 310 K CB 1.322 33.820 32.500 -0.003 0.000 1.047 310 K HN 0.526 nan 8.250 nan 0.000 0.458 311 G N 1.287 110.080 108.800 -0.011 0.000 2.132 311 G HA2 -0.136 3.824 3.960 0.000 0.000 0.234 311 G HA3 -0.136 3.824 3.960 0.000 0.000 0.234 311 G C 0.043 174.934 174.900 -0.014 0.000 0.989 311 G CA 0.148 45.236 45.100 -0.020 0.000 0.676 311 G HN 0.849 nan 8.290 nan 0.000 0.522 312 A N -1.028 121.795 122.820 0.005 0.000 2.284 312 A HA 0.966 5.286 4.320 0.000 0.000 0.317 312 A C 0.178 177.678 177.584 -0.141 0.000 1.120 312 A CA 0.255 52.299 52.037 0.012 0.000 0.900 312 A CB 1.331 20.474 19.000 0.238 0.000 1.319 312 A HN 0.783 nan 8.150 nan 0.000 0.494 313 T N 1.111 115.418 114.554 -0.412 0.000 2.906 313 T HA 0.370 4.720 4.350 0.000 0.000 0.302 313 T C -0.560 173.763 174.700 -0.628 0.000 1.002 313 T CA -0.407 61.341 62.100 -0.587 0.000 0.988 313 T CB 0.792 69.123 68.868 -0.895 0.000 0.972 313 T HN 0.597 nan 8.240 nan 0.000 0.447 314 K N 3.256 123.451 120.400 -0.342 0.000 2.234 314 K HA 0.375 4.695 4.320 0.000 0.000 0.282 314 K C 0.156 176.560 176.600 -0.327 0.000 1.039 314 K CA -0.509 55.609 56.287 -0.281 0.000 0.928 314 K CB 0.577 33.005 32.500 -0.120 0.000 1.039 314 K HN 0.434 nan 8.250 nan 0.000 0.470 315 Q N 2.181 121.681 119.800 -0.501 0.000 3.082 315 Q HA 0.505 4.845 4.340 0.000 0.000 0.197 315 Q C -0.651 175.129 176.000 -0.368 0.000 1.138 315 Q CA -0.626 54.872 55.803 -0.508 0.000 0.544 315 Q CB 0.939 29.088 28.738 -0.981 0.000 4.702 315 Q HN 0.471 nan 8.270 nan 0.000 0.323 316 R N 0.444 120.765 120.500 -0.298 0.000 3.325 316 R HA 0.265 4.605 4.340 0.000 0.000 0.296 316 R C -1.112 175.198 176.300 0.016 0.000 1.157 316 R CA -0.012 56.017 56.100 -0.117 0.000 1.156 316 R CB 0.100 30.349 30.300 -0.084 0.000 1.293 316 R HN 0.551 nan 8.270 nan 0.000 0.405 317 I N 5.072 125.711 120.570 0.115 0.000 2.472 317 I HA -0.076 4.094 4.170 0.000 0.000 0.305 317 I C 1.710 177.879 176.117 0.087 0.000 1.196 317 I CA -0.081 61.324 61.300 0.176 0.000 1.613 317 I CB 0.454 38.592 38.000 0.229 0.000 1.501 317 I HN 0.326 nan 8.210 nan 0.000 0.754 318 Q N 2.870 122.714 119.800 0.073 0.000 2.142 318 Q HA -0.265 4.075 4.340 0.000 0.000 0.213 318 Q C 1.320 177.362 176.000 0.069 0.000 1.004 318 Q CA 1.917 57.753 55.803 0.055 0.000 0.883 318 Q CB -0.207 28.561 28.738 0.049 0.000 0.939 318 Q HN 0.628 nan 8.270 nan 0.000 0.413 319 D N 0.219 120.666 120.400 0.078 0.000 2.178 319 D HA -0.103 4.537 4.640 0.000 0.000 0.202 319 D C 1.592 177.978 176.300 0.144 0.000 0.974 319 D CA 0.899 54.953 54.000 0.090 0.000 0.841 319 D CB 0.035 40.878 40.800 0.072 0.000 0.953 319 D HN 0.503 nan 8.370 nan 0.000 0.478 320 Q N 0.084 119.941 119.800 0.095 0.000 2.282 320 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 320 Q C 0.002 175.967 176.000 -0.058 0.000 0.878 320 Q CA -0.144 55.680 55.803 0.035 0.000 0.944 320 Q CB 0.780 29.511 28.738 -0.011 0.000 1.100 320 Q HN -0.062 nan 8.270 nan 0.000 0.509 321 K N 0.276 120.672 120.400 -0.007 0.000 3.016 321 K HA -0.147 4.173 4.320 0.000 0.000 0.262 321 K C -0.373 176.148 176.600 -0.132 0.000 1.043 321 K CA 0.929 57.189 56.287 -0.045 0.000 0.761 321 K CB -2.433 30.055 32.500 -0.021 0.000 1.230 321 K HN 0.350 nan 8.250 nan 0.000 0.485 322 V N -3.702 116.102 119.914 -0.185 0.000 3.078 322 V HA 0.791 4.911 4.120 0.000 0.000 0.311 322 V C -2.419 173.570 176.094 -0.176 0.000 1.138 322 V CA -2.073 60.056 62.300 -0.284 0.000 1.007 322 V CB 2.963 34.380 31.823 -0.676 0.000 1.045 322 V HN -0.121 nan 8.190 nan 0.000 0.432 323 P HA 0.650 nan 4.420 nan 0.000 0.310 323 P C -1.867 175.486 177.300 0.087 0.000 1.309 323 P CA -0.341 62.644 63.100 -0.191 0.000 0.769 323 P CB 1.391 32.825 31.700 -0.444 0.000 1.327 324 Y N -1.860 118.454 120.300 0.024 0.000 2.583 324 Y HA 0.643 5.193 4.550 0.000 0.000 0.330 324 Y C -1.524 174.306 175.900 -0.116 0.000 1.185 324 Y CA -1.461 56.606 58.100 -0.056 0.000 1.107 324 Y CB 0.055 38.217 38.460 -0.498 0.000 1.344 324 Y HN 0.510 nan 8.280 nan 0.000 0.463 325 I N 1.235 121.770 120.570 -0.059 0.000 2.969 325 I HA 0.979 5.149 4.170 0.000 0.000 0.307 325 I C -1.685 174.432 176.117 0.001 0.000 1.149 325 I CA -1.315 59.872 61.300 -0.189 0.000 1.008 325 I CB 2.773 40.603 38.000 -0.283 0.000 1.232 325 I HN 0.773 nan 8.210 nan 0.000 0.435 326 F N 1.273 121.333 119.950 0.184 0.000 2.626 326 F HA 0.837 5.364 4.527 0.000 0.000 0.311 326 F C -0.915 175.059 175.800 0.290 0.000 1.088 326 F CA -1.224 56.961 58.000 0.309 0.000 0.949 326 F CB 1.671 40.858 39.000 0.313 0.000 1.322 326 F HN 0.798 nan 8.300 nan 0.000 0.461 327 R N 2.436 123.263 120.500 0.544 0.000 2.658 327 R HA 0.286 4.626 4.340 0.000 0.000 0.287 327 R C -1.149 175.268 176.300 0.194 0.000 1.209 327 R CA -0.158 56.105 56.100 0.270 0.000 1.046 327 R CB 0.729 31.013 30.300 -0.026 0.000 1.247 327 R HN 0.973 nan 8.270 nan 0.000 0.405 328 D N 1.783 122.298 120.400 0.192 0.000 3.798 328 D HA -0.283 4.357 4.640 0.000 0.000 0.150 328 D C 0.128 176.507 176.300 0.131 0.000 0.953 328 D CA 1.742 55.809 54.000 0.111 0.000 1.089 328 D CB -0.589 40.239 40.800 0.046 0.000 0.535 328 D HN 0.789 nan 8.370 nan 0.000 0.563 329 N N 1.763 120.524 118.700 0.103 0.000 2.322 329 N HA -0.038 4.702 4.740 0.000 0.000 0.216 329 N C -0.438 175.185 175.510 0.188 0.000 1.144 329 N CA 0.428 53.547 53.050 0.116 0.000 0.830 329 N CB 0.220 38.750 38.487 0.073 0.000 1.034 329 N HN 0.222 nan 8.380 nan 0.000 0.484 330 Q N 0.562 120.519 119.800 0.261 0.000 2.348 330 Q HA 0.264 4.605 4.340 0.000 0.000 0.265 330 Q C -1.580 174.770 176.000 0.583 0.000 0.998 330 Q CA -0.269 55.761 55.803 0.378 0.000 0.831 330 Q CB 1.655 30.579 28.738 0.310 0.000 1.251 330 Q HN 0.476 nan 8.270 nan 0.000 0.456 331 W N 3.430 124.936 121.300 0.344 0.000 2.739 331 W HA 0.615 5.276 4.660 0.000 0.000 0.331 331 W C -1.342 175.364 176.519 0.312 0.000 1.049 331 W CA -0.875 56.677 57.345 0.346 0.000 1.234 331 W CB 1.267 30.847 29.460 0.200 0.000 1.404 331 W HN 0.330 nan 8.180 nan 0.000 0.477 332 V N 6.932 126.891 119.914 0.074 0.000 2.567 332 V HA 0.731 4.851 4.120 0.000 0.000 0.298 332 V C -0.293 175.603 176.094 -0.329 0.000 1.047 332 V CA -0.410 61.879 62.300 -0.019 0.000 0.880 332 V CB 1.180 32.873 31.823 -0.218 0.000 1.009 332 V HN 0.728 nan 8.190 nan 0.000 0.429 333 G N 6.504 115.185 108.800 -0.197 0.000 2.339 333 G HA2 0.629 4.589 3.960 0.000 0.000 0.287 333 G HA3 0.629 4.589 3.960 0.000 0.000 0.287 333 G C -0.920 173.879 174.900 -0.167 0.000 1.163 333 G CA -0.129 44.788 45.100 -0.306 0.000 0.872 333 G HN 1.129 nan 8.290 nan 0.000 0.464 334 F N -0.050 119.740 119.950 -0.267 0.000 2.869 334 F HA 0.781 5.308 4.527 0.000 0.000 0.325 334 F C -1.300 174.594 175.800 0.158 0.000 1.184 334 F CA -2.283 55.668 58.000 -0.081 0.000 0.951 334 F CB 0.874 39.815 39.000 -0.099 0.000 1.421 334 F HN 0.324 nan 8.300 nan 0.000 0.501 335 D N 0.113 120.443 120.400 -0.117 0.000 2.342 335 D HA 0.488 5.128 4.640 0.000 0.000 0.243 335 D C -1.256 174.743 176.300 -0.501 0.000 1.019 335 D CA -0.099 53.711 54.000 -0.315 0.000 0.864 335 D CB 1.852 42.564 40.800 -0.147 0.000 1.315 335 D HN 0.676 nan 8.370 nan 0.000 0.468 336 D N -0.661 119.416 120.400 -0.538 0.000 2.727 336 D HA 0.203 4.843 4.640 0.000 0.000 0.264 336 D C 0.732 176.769 176.300 -0.437 0.000 1.101 336 D CA -0.716 53.034 54.000 -0.417 0.000 1.122 336 D CB 0.248 40.925 40.800 -0.206 0.000 1.390 336 D HN 0.112 nan 8.370 nan 0.000 0.606 337 V N 0.018 119.773 119.914 -0.264 0.000 2.490 337 V HA -0.205 3.915 4.120 0.000 0.000 0.250 337 V C 1.871 177.941 176.094 -0.039 0.000 1.061 337 V CA 2.168 64.386 62.300 -0.136 0.000 1.064 337 V CB -0.938 30.853 31.823 -0.053 0.000 0.670 337 V HN 0.467 nan 8.190 nan 0.000 0.461 338 E N 1.029 121.192 120.200 -0.061 0.000 2.006 338 E HA -0.153 4.197 4.350 0.000 0.000 0.192 338 E C 2.448 179.042 176.600 -0.010 0.000 0.993 338 E CA 1.627 58.009 56.400 -0.030 0.000 0.808 338 E CB -0.799 28.870 29.700 -0.051 0.000 0.764 338 E HN 0.693 nan 8.360 nan 0.000 0.449 339 S N 0.400 116.067 115.700 -0.055 0.000 2.402 339 S HA -0.194 4.276 4.470 0.000 0.000 0.233 339 S C 1.905 176.584 174.600 0.133 0.000 1.030 339 S CA 0.919 59.109 58.200 -0.017 0.000 1.003 339 S CB -0.541 62.605 63.200 -0.090 0.000 0.813 339 S HN 0.100 nan 8.310 nan 0.000 0.477 340 F N 2.472 122.363 119.950 -0.097 0.000 2.134 340 F HA 0.142 4.669 4.527 0.000 0.000 0.299 340 F C 2.421 178.195 175.800 -0.043 0.000 1.097 340 F CA 0.554 58.513 58.000 -0.070 0.000 1.264 340 F CB -0.561 38.392 39.000 -0.079 0.000 1.001 340 F HN 0.237 nan 8.300 nan 0.000 0.479 341 K N -0.764 119.724 120.400 0.147 0.000 2.097 341 K HA -0.117 4.203 4.320 0.000 0.000 0.205 341 K C 1.916 178.546 176.600 0.051 0.000 1.050 341 K CA 1.806 58.137 56.287 0.073 0.000 0.938 341 K CB -0.495 32.037 32.500 0.053 0.000 0.718 341 K HN 0.202 nan 8.250 nan 0.000 0.442 342 T N 1.601 116.183 114.554 0.046 0.000 2.708 342 T HA -0.141 4.209 4.350 0.000 0.000 0.266 342 T C 1.732 176.459 174.700 0.046 0.000 1.037 342 T CA 1.329 63.453 62.100 0.039 0.000 1.146 342 T CB -0.099 68.775 68.868 0.008 0.000 0.865 342 T HN 0.238 nan 8.240 nan 0.000 0.435 343 K N 0.571 120.977 120.400 0.010 0.000 2.057 343 K HA -0.022 4.298 4.320 0.000 0.000 0.207 343 K C 2.370 178.994 176.600 0.040 0.000 1.049 343 K CA 0.910 57.189 56.287 -0.014 0.000 0.931 343 K CB -0.498 31.955 32.500 -0.078 0.000 0.714 343 K HN 0.123 nan 8.250 nan 0.000 0.440 344 V N 0.978 120.890 119.914 -0.003 0.000 2.407 344 V HA -0.247 3.873 4.120 0.000 0.000 0.248 344 V C 2.423 178.535 176.094 0.029 0.000 1.055 344 V CA 2.031 64.325 62.300 -0.010 0.000 1.049 344 V CB -0.274 31.533 31.823 -0.027 0.000 0.662 344 V HN 0.381 nan 8.190 nan 0.000 0.455 345 S N -1.152 114.578 115.700 0.050 0.000 2.387 345 S HA -0.206 4.264 4.470 0.000 0.000 0.226 345 S C 2.013 176.656 174.600 0.073 0.000 1.026 345 S CA 1.486 59.716 58.200 0.051 0.000 0.972 345 S CB -0.393 62.841 63.200 0.056 0.000 0.814 345 S HN 0.706 nan 8.310 nan 0.000 0.477 346 Y N 3.157 123.450 120.300 -0.012 0.000 2.163 346 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 346 Y C 1.871 177.768 175.900 -0.004 0.000 1.136 346 Y CA 1.857 59.957 58.100 0.000 0.000 1.147 346 Y CB -0.684 37.753 38.460 -0.039 0.000 0.987 346 Y HN 0.386 nan 8.280 nan 0.000 0.509 347 L N -0.071 121.239 121.223 0.145 0.000 2.083 347 L HA -0.050 4.291 4.340 0.000 0.000 0.209 347 L C 2.085 178.903 176.870 -0.086 0.000 1.083 347 L CA 1.810 56.663 54.840 0.021 0.000 0.752 347 L CB -1.056 41.063 42.059 0.101 0.000 0.899 347 L HN -0.039 nan 8.230 nan 0.000 0.433 348 K N -0.274 120.094 120.400 -0.054 0.000 2.032 348 K HA -0.184 4.136 4.320 0.000 0.000 0.209 348 K C 2.311 178.859 176.600 -0.086 0.000 1.048 348 K CA 1.827 58.081 56.287 -0.055 0.000 0.927 348 K CB -0.315 32.167 32.500 -0.031 0.000 0.712 348 K HN 0.438 nan 8.250 nan 0.000 0.441 349 Q N 0.817 120.544 119.800 -0.121 0.000 2.135 349 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 349 Q C 1.737 177.637 176.000 -0.166 0.000 0.981 349 Q CA 1.287 57.009 55.803 -0.135 0.000 0.856 349 Q CB -0.056 28.590 28.738 -0.153 0.000 0.902 349 Q HN 0.178 nan 8.270 nan 0.000 0.425 350 K N -0.556 119.694 120.400 -0.251 0.000 2.486 350 K HA 0.033 4.353 4.320 0.000 0.000 0.194 350 K C 0.930 177.473 176.600 -0.096 0.000 1.033 350 K CA 0.732 56.897 56.287 -0.202 0.000 1.004 350 K CB -0.058 32.273 32.500 -0.282 0.000 0.798 350 K HN 0.399 nan 8.250 nan 0.000 0.495 351 G N 2.017 110.769 108.800 -0.079 0.000 2.221 351 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 351 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 351 G C 0.084 174.968 174.900 -0.027 0.000 1.041 351 G CA 0.079 45.153 45.100 -0.043 0.000 0.807 351 G HN 0.207 nan 8.290 nan 0.000 0.502 352 L N -0.669 120.537 121.223 -0.029 0.000 2.464 352 L HA 0.457 4.797 4.340 0.000 0.000 0.264 352 L C 2.073 178.931 176.870 -0.020 0.000 1.199 352 L CA 0.112 54.946 54.840 -0.010 0.000 0.818 352 L CB 0.384 42.447 42.059 0.007 0.000 1.102 352 L HN 0.171 nan 8.230 nan 0.000 0.473 353 G N 0.159 108.946 108.800 -0.021 0.000 2.509 353 G HA2 0.311 4.271 3.960 0.000 0.000 0.218 353 G HA3 0.311 4.271 3.960 0.000 0.000 0.218 353 G C 0.611 175.461 174.900 -0.083 0.000 1.124 353 G CA 0.748 45.818 45.100 -0.050 0.000 0.776 353 G HN 0.983 nan 8.290 nan 0.000 0.547 354 G N -1.746 107.012 108.800 -0.069 0.000 2.356 354 G HA2 0.561 4.521 3.960 0.000 0.000 0.266 354 G HA3 0.561 4.521 3.960 0.000 0.000 0.266 354 G C -1.228 173.629 174.900 -0.073 0.000 1.312 354 G CA -0.139 44.912 45.100 -0.082 0.000 0.922 354 G HN 1.036 nan 8.290 nan 0.000 0.480 355 A N -0.412 122.357 122.820 -0.086 0.000 2.356 355 A HA 0.888 5.209 4.320 0.000 0.000 0.323 355 A C -0.213 177.342 177.584 -0.048 0.000 1.119 355 A CA -0.449 51.540 52.037 -0.081 0.000 0.790 355 A CB 1.843 20.766 19.000 -0.128 0.000 1.273 355 A HN 1.502 nan 8.150 nan 0.000 0.452 356 M N 2.421 122.025 119.600 0.007 0.000 2.464 356 M HA 0.645 5.125 4.480 0.000 0.000 0.308 356 M C -2.102 174.309 176.300 0.184 0.000 1.127 356 M CA -0.718 54.659 55.300 0.128 0.000 0.913 356 M CB 1.507 34.232 32.600 0.209 0.000 1.689 356 M HN 0.851 nan 8.290 nan 0.000 0.445 357 V N 6.236 126.315 119.914 0.277 0.000 2.709 357 V HA 0.673 4.793 4.120 0.000 0.000 0.308 357 V C -2.307 174.051 176.094 0.441 0.000 1.062 357 V CA -0.312 62.169 62.300 0.302 0.000 0.901 357 V CB 2.341 34.264 31.823 0.168 0.000 1.003 357 V HN 0.921 nan 8.190 nan 0.000 0.425 358 W N 7.952 129.387 121.300 0.225 0.000 2.424 358 W HA 0.830 5.490 4.660 0.000 0.000 0.318 358 W C -0.850 175.755 176.519 0.144 0.000 1.016 358 W CA -0.179 57.242 57.345 0.128 0.000 1.268 358 W CB 1.583 31.035 29.460 -0.013 0.000 1.297 358 W HN 0.947 nan 8.180 nan 0.000 0.428 359 A N 5.066 127.763 122.820 -0.205 0.000 2.556 359 A HA 0.455 4.775 4.320 0.000 0.000 0.294 359 A C 0.385 177.818 177.584 -0.253 0.000 1.091 359 A CA -0.672 51.069 52.037 -0.494 0.000 0.704 359 A CB 1.474 19.723 19.000 -1.252 0.000 1.300 359 A HN 0.643 nan 8.150 nan 0.000 0.406 360 L N 0.384 121.476 121.223 -0.218 0.000 2.064 360 L HA -0.298 4.042 4.340 0.000 0.000 0.216 360 L C 2.322 179.115 176.870 -0.127 0.000 1.077 360 L CA 2.177 56.998 54.840 -0.030 0.000 0.766 360 L CB -0.304 41.722 42.059 -0.054 0.000 0.890 360 L HN 1.013 nan 8.230 nan 0.000 0.435 361 D N 0.491 120.469 120.400 -0.703 0.000 2.191 361 D HA -0.245 4.395 4.640 0.000 0.000 0.190 361 D C 1.940 178.116 176.300 -0.207 0.000 1.007 361 D CA 1.845 55.286 54.000 -0.932 0.000 0.865 361 D CB 0.039 40.230 40.800 -1.014 0.000 0.929 361 D HN 0.379 nan 8.370 nan 0.000 0.447 362 L N -0.158 121.059 121.223 -0.009 0.000 2.585 362 L HA 0.116 4.456 4.340 0.000 0.000 0.226 362 L C 1.078 178.178 176.870 0.383 0.000 1.113 362 L CA -0.498 54.468 54.840 0.209 0.000 0.876 362 L CB 0.069 42.186 42.059 0.096 0.000 1.072 362 L HN -0.080 nan 8.230 nan 0.000 0.468 363 D N 0.447 121.095 120.400 0.413 0.000 2.398 363 D HA -0.063 4.577 4.640 0.000 0.000 0.247 363 D C -0.060 176.568 176.300 0.546 0.000 1.227 363 D CA -0.134 54.124 54.000 0.430 0.000 0.980 363 D CB 0.870 41.920 40.800 0.418 0.000 1.106 363 D HN -0.135 nan 8.370 nan 0.000 0.493 364 D N 0.694 121.298 120.400 0.341 0.000 2.688 364 D HA -0.008 4.632 4.640 0.000 0.000 0.228 364 D C 0.982 177.195 176.300 -0.145 0.000 1.116 364 D CA -0.376 53.621 54.000 -0.006 0.000 1.023 364 D CB -1.132 39.593 40.800 -0.125 0.000 1.100 364 D HN 0.341 nan 8.370 nan 0.000 0.487 365 F N 0.339 120.224 119.950 -0.108 0.000 2.323 365 F HA -0.064 4.463 4.527 0.000 0.000 0.301 365 F C 1.355 176.858 175.800 -0.496 0.000 1.060 365 F CA 0.766 58.323 58.000 -0.738 0.000 1.398 365 F CB -0.603 38.177 39.000 -0.367 0.000 1.075 365 F HN 0.224 nan 8.300 nan 0.000 0.540 366 A N -0.063 122.435 122.820 -0.537 0.000 2.609 366 A HA 0.573 4.893 4.320 0.000 0.000 0.286 366 A C 1.511 179.038 177.584 -0.095 0.000 1.138 366 A CA 0.078 51.950 52.037 -0.275 0.000 0.960 366 A CB -0.850 17.907 19.000 -0.405 0.000 1.208 366 A HN 0.961 nan 8.150 nan 0.000 0.541 367 G N 0.334 109.055 108.800 -0.132 0.000 2.366 367 G HA2 -0.318 3.642 3.960 0.000 0.000 0.299 367 G HA3 -0.318 3.642 3.960 0.000 0.000 0.299 367 G C 0.263 175.101 174.900 -0.103 0.000 1.020 367 G CA 0.801 45.828 45.100 -0.122 0.000 1.026 367 G HN 1.496 nan 8.290 nan 0.000 0.512 368 F N -1.827 117.951 119.950 -0.287 0.000 2.653 368 F HA 0.659 5.186 4.527 -0.000 0.000 0.304 368 F C 1.241 176.926 175.800 -0.192 0.000 1.092 368 F CA 0.072 57.917 58.000 -0.257 0.000 1.279 368 F CB 0.194 38.972 39.000 -0.370 0.000 1.044 368 F HN 0.241 nan 8.300 nan 0.000 0.564 369 S N -1.499 113.840 115.700 -0.601 0.000 2.786 369 S HA 0.081 4.551 4.470 0.000 0.000 0.269 369 S C 1.231 175.667 174.600 -0.272 0.000 1.040 369 S CA 0.673 58.614 58.200 -0.433 0.000 1.099 369 S CB -0.697 62.116 63.200 -0.645 0.000 0.936 369 S HN 0.346 nan 8.310 nan 0.000 0.450 370 c N 2.868 121.300 118.600 -0.281 0.000 2.594 370 c HA 0.443 5.013 4.570 0.000 0.000 0.265 370 c C 0.832 174.873 174.090 -0.082 0.000 1.351 370 c CA -0.202 56.027 56.329 -0.167 0.000 1.744 370 c CB -1.411 41.036 42.510 -0.106 0.000 1.890 370 c HN 0.732 nan 8.230 nan 0.000 0.551 371 N N 1.331 119.981 118.700 -0.083 0.000 2.727 371 N HA -0.169 4.571 4.740 0.000 0.000 0.251 371 N C 0.023 175.525 175.510 -0.014 0.000 1.040 371 N CA 0.808 53.833 53.050 -0.042 0.000 0.712 371 N CB -1.090 37.377 38.487 -0.034 0.000 0.912 371 N HN 0.744 nan 8.380 nan 0.000 0.545 372 Q N -1.110 118.688 119.800 -0.003 0.000 2.023 372 Q HA 0.356 4.696 4.340 0.000 0.000 0.211 372 Q C 0.904 176.921 176.000 0.029 0.000 0.787 372 Q CA 0.192 56.010 55.803 0.025 0.000 1.035 372 Q CB 1.307 30.081 28.738 0.060 0.000 1.221 372 Q HN 0.523 nan 8.270 nan 0.000 0.443 373 G N 2.296 111.101 108.800 0.009 0.000 2.615 373 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 373 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 373 G C -0.937 173.969 174.900 0.010 0.000 1.339 373 G CA -0.653 44.457 45.100 0.016 0.000 0.884 373 G HN 0.239 nan 8.290 nan 0.000 0.559 374 R N -0.536 119.988 120.500 0.040 0.000 2.254 374 R HA 0.528 4.868 4.340 0.000 0.000 0.318 374 R C -0.092 176.313 176.300 0.175 0.000 1.031 374 R CA -0.334 55.787 56.100 0.036 0.000 0.905 374 R CB -0.150 30.195 30.300 0.074 0.000 1.050 374 R HN 1.089 nan 8.270 nan 0.000 0.456 375 Y N 3.411 123.793 120.300 0.137 0.000 3.078 375 Y HA -0.201 4.349 4.550 0.000 0.000 0.202 375 Y C -1.627 174.331 175.900 0.097 0.000 1.322 375 Y CA 0.427 58.621 58.100 0.156 0.000 1.118 375 Y CB -1.351 37.206 38.460 0.162 0.000 1.343 375 Y HN 0.725 nan 8.280 nan 0.000 0.499 376 P HA -0.242 nan 4.420 nan 0.000 0.216 376 P C 1.692 179.018 177.300 0.043 0.000 1.157 376 P CA 2.006 65.164 63.100 0.097 0.000 0.880 376 P CB 0.207 31.966 31.700 0.098 0.000 0.791 377 L N -1.002 120.194 121.223 -0.044 0.000 2.007 377 L HA -0.096 4.244 4.340 0.000 0.000 0.205 377 L C 2.906 179.956 176.870 0.299 0.000 1.073 377 L CA 1.390 56.192 54.840 -0.063 0.000 0.744 377 L CB -0.937 40.864 42.059 -0.430 0.000 0.898 377 L HN -0.168 nan 8.230 nan 0.000 0.435 378 I N -0.361 120.385 120.570 0.293 0.000 2.454 378 I HA -0.269 3.901 4.170 0.000 0.000 0.254 378 I C 2.595 178.786 176.117 0.123 0.000 1.156 378 I CA 0.885 62.314 61.300 0.215 0.000 1.433 378 I CB -0.263 37.824 38.000 0.145 0.000 1.082 378 I HN 0.325 nan 8.210 nan 0.000 0.432 379 Q N 0.932 120.818 119.800 0.144 0.000 2.167 379 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 379 Q C 2.079 178.129 176.000 0.084 0.000 0.970 379 Q CA 1.980 57.843 55.803 0.100 0.000 0.855 379 Q CB -0.254 28.561 28.738 0.130 0.000 0.911 379 Q HN 0.380 nan 8.270 nan 0.000 0.438 380 T N 0.695 115.317 114.554 0.113 0.000 2.708 380 T HA -0.093 4.257 4.350 0.000 0.000 0.266 380 T C 1.649 176.400 174.700 0.085 0.000 1.037 380 T CA 1.330 63.494 62.100 0.107 0.000 1.146 380 T CB -0.253 68.706 68.868 0.152 0.000 0.865 380 T HN 0.230 nan 8.240 nan 0.000 0.435 381 L N 0.573 121.850 121.223 0.090 0.000 1.989 381 L HA -0.139 4.201 4.340 0.000 0.000 0.211 381 L C 2.895 179.756 176.870 -0.014 0.000 1.071 381 L CA 1.599 56.434 54.840 -0.009 0.000 0.749 381 L CB -0.566 41.447 42.059 -0.076 0.000 0.890 381 L HN 0.189 nan 8.230 nan 0.000 0.431 382 R N 0.039 120.538 120.500 -0.002 0.000 2.083 382 R HA -0.202 4.138 4.340 0.000 0.000 0.237 382 R C 2.324 178.620 176.300 -0.006 0.000 1.137 382 R CA 1.739 57.831 56.100 -0.013 0.000 0.951 382 R CB -0.145 30.146 30.300 -0.015 0.000 0.851 382 R HN 0.461 nan 8.270 nan 0.000 0.434 383 Q N -0.302 119.503 119.800 0.009 0.000 2.079 383 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 383 Q C 1.952 177.956 176.000 0.007 0.000 0.974 383 Q CA 1.118 56.927 55.803 0.010 0.000 0.840 383 Q CB 0.023 28.773 28.738 0.021 0.000 0.898 383 Q HN 0.381 nan 8.270 nan 0.000 0.430 384 E N 0.802 121.007 120.200 0.009 0.000 2.106 384 E HA -0.093 4.257 4.350 0.000 0.000 0.192 384 E C 2.113 178.709 176.600 -0.007 0.000 0.984 384 E CA 0.718 57.121 56.400 0.005 0.000 0.806 384 E CB -0.058 29.648 29.700 0.009 0.000 0.750 384 E HN 0.367 nan 8.360 nan 0.000 0.458 385 L N 0.271 121.484 121.223 -0.017 0.000 2.109 385 L HA -0.023 4.317 4.340 0.000 0.000 0.207 385 L C 1.798 178.655 176.870 -0.021 0.000 1.086 385 L CA 0.282 55.107 54.840 -0.025 0.000 0.760 385 L CB -0.117 41.919 42.059 -0.038 0.000 0.910 385 L HN -0.060 nan 8.230 nan 0.000 0.437 386 S N 0.000 115.690 115.700 -0.017 0.000 2.498 386 S HA 0.000 4.470 4.470 0.000 0.000 0.327 386 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 386 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517