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 3gnd_1_I DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.895 174.900 -0.008 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 K N 0.486 120.890 120.400 0.006 0.000 2.318 11 K HA 0.531 4.851 4.320 -0.000 0.000 0.249 11 K C -1.761 174.804 176.600 -0.059 0.000 0.942 11 K CA -0.959 55.286 56.287 -0.070 0.000 0.808 11 K CB 2.522 34.977 32.500 -0.074 0.000 1.189 11 K HN 0.052 nan 8.250 nan 0.000 0.428 12 D N 2.108 122.404 120.400 -0.174 0.000 2.454 12 D HA 0.221 4.861 4.640 -0.000 0.000 0.247 12 D C -0.484 175.714 176.300 -0.171 0.000 1.129 12 D CA -0.505 53.444 54.000 -0.086 0.000 0.877 12 D CB 0.348 41.116 40.800 -0.053 0.000 1.082 12 D HN 0.345 nan 8.370 nan 0.000 0.537 13 F N 1.838 121.789 119.950 0.002 0.000 2.797 13 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 13 F C 1.501 177.303 175.800 0.003 0.000 1.130 13 F CA -0.271 57.730 58.000 0.002 0.000 1.387 13 F CB -0.104 38.897 39.000 0.002 0.000 1.107 13 F HN 0.311 nan 8.300 nan 0.000 0.577 14 R N 1.236 121.814 120.500 0.130 0.000 3.034 14 R HA -0.239 4.101 4.340 -0.000 0.000 0.237 14 R C 1.132 177.488 176.300 0.094 0.000 0.861 14 R CA 0.710 56.860 56.100 0.084 0.000 0.588 14 R CB -1.312 29.015 30.300 0.046 0.000 1.035 14 R HN 0.439 nan 8.270 nan 0.000 0.488 15 T N -2.838 111.779 114.554 0.105 0.000 3.113 15 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 15 T C 0.985 175.711 174.700 0.044 0.000 1.143 15 T CA 0.973 63.116 62.100 0.072 0.000 1.090 15 T CB -0.042 68.857 68.868 0.050 0.000 0.922 15 T HN 0.586 nan 8.240 nan 0.000 0.521 16 D N 0.067 120.492 120.400 0.041 0.000 2.340 16 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 16 D C 0.907 177.223 176.300 0.027 0.000 1.039 16 D CA 0.151 54.169 54.000 0.029 0.000 0.866 16 D CB -0.150 40.665 40.800 0.026 0.000 0.913 16 D HN 0.554 nan 8.370 nan 0.000 0.523 17 Q N 0.869 120.689 119.800 0.033 0.000 2.464 17 Q HA 0.334 4.674 4.340 -0.000 0.000 0.256 17 Q C -2.678 173.342 176.000 0.033 0.000 1.020 17 Q CA -1.970 53.850 55.803 0.029 0.000 0.716 17 Q CB 1.477 30.233 28.738 0.028 0.000 1.230 17 Q HN -0.054 nan 8.270 nan 0.000 0.494 18 P HA -0.040 nan 4.420 nan 0.000 0.269 18 P C -1.040 176.278 177.300 0.030 0.000 1.209 18 P CA -0.211 62.906 63.100 0.028 0.000 0.776 18 P CB 0.565 32.279 31.700 0.022 0.000 0.876 19 Q N 2.097 121.916 119.800 0.032 0.000 2.332 19 Q HA 0.145 4.485 4.340 -0.000 0.000 0.263 19 Q C -0.734 175.284 176.000 0.031 0.000 0.979 19 Q CA 0.202 56.025 55.803 0.033 0.000 0.885 19 Q CB 0.400 29.160 28.738 0.036 0.000 1.218 19 Q HN 0.298 nan 8.270 nan 0.000 0.405 20 K N 3.027 123.446 120.400 0.032 0.000 2.378 20 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 20 K C -1.133 175.490 176.600 0.038 0.000 0.931 20 K CA -0.973 55.334 56.287 0.032 0.000 0.794 20 K CB 1.373 33.891 32.500 0.028 0.000 1.181 20 K HN 0.613 nan 8.250 nan 0.000 0.425 21 N N 2.235 120.959 118.700 0.040 0.000 2.497 21 N HA 0.127 4.867 4.740 -0.000 0.000 0.268 21 N C -0.311 175.232 175.510 0.054 0.000 1.171 21 N CA 0.107 53.187 53.050 0.050 0.000 0.948 21 N CB 0.438 38.954 38.487 0.048 0.000 1.069 21 N HN 0.415 nan 8.380 nan 0.000 0.460 22 I N 3.706 124.316 120.570 0.067 0.000 2.379 22 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 22 I C -1.518 174.652 176.117 0.088 0.000 1.063 22 I CA -1.534 59.808 61.300 0.070 0.000 1.351 22 I CB 0.266 38.312 38.000 0.077 0.000 1.410 22 I HN 0.254 nan 8.210 nan 0.000 0.505 23 P HA 0.047 nan 4.420 nan 0.000 0.269 23 P C -0.868 176.506 177.300 0.123 0.000 1.209 23 P CA -0.136 63.013 63.100 0.081 0.000 0.776 23 P CB 0.372 32.095 31.700 0.039 0.000 0.876 24 F N 1.979 121.915 119.950 -0.024 0.000 2.361 24 F HA 0.256 4.783 4.527 -0.000 0.000 0.364 24 F C 1.317 177.089 175.800 -0.047 0.000 1.117 24 F CA -0.264 57.712 58.000 -0.042 0.000 1.071 24 F CB 0.933 39.899 39.000 -0.056 0.000 1.188 24 F HN 0.330 nan 8.300 nan 0.000 0.464 25 T N 2.913 117.230 114.554 -0.396 0.000 3.081 25 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 25 T C 0.638 175.145 174.700 -0.322 0.000 1.100 25 T CA -0.167 61.774 62.100 -0.265 0.000 1.038 25 T CB -0.257 68.493 68.868 -0.197 0.000 0.962 25 T HN 0.383 nan 8.240 nan 0.000 0.516 26 L N 2.929 123.818 121.223 -0.557 0.000 2.559 26 L HA 0.200 4.540 4.340 -0.000 0.000 0.274 26 L C 0.563 177.295 176.870 -0.230 0.000 1.205 26 L CA -0.091 54.500 54.840 -0.414 0.000 0.907 26 L CB -0.047 41.733 42.059 -0.466 0.000 1.153 26 L HN 0.192 nan 8.230 nan 0.000 0.490 27 K N 5.128 125.388 120.400 -0.234 0.000 2.441 27 K HA 0.052 4.372 4.320 -0.000 0.000 0.273 27 K C 1.048 177.576 176.600 -0.120 0.000 1.090 27 K CA 0.972 57.159 56.287 -0.166 0.000 1.158 27 K CB -0.397 31.993 32.500 -0.182 0.000 0.847 27 K HN 1.035 nan 8.250 nan 0.000 0.483 28 G N 3.202 111.960 108.800 -0.069 0.000 2.179 28 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 28 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 28 G C 0.292 175.186 174.900 -0.009 0.000 1.010 28 G CA 0.222 45.298 45.100 -0.041 0.000 0.736 28 G HN 0.689 nan 8.290 nan 0.000 0.513 29 C N 0.191 119.513 119.300 0.037 0.000 2.849 29 C HA 0.592 5.052 4.460 -0.000 0.000 0.271 29 C C 2.094 177.195 174.990 0.185 0.000 1.519 29 C CA -0.019 59.063 59.018 0.107 0.000 1.783 29 C CB -0.089 27.767 27.740 0.193 0.000 2.869 29 C HN 0.782 nan 8.230 nan 0.000 0.527 30 G N 0.293 109.173 108.800 0.134 0.000 3.088 30 G HA2 0.388 4.348 3.960 -0.000 0.000 0.212 30 G HA3 0.388 4.348 3.960 -0.000 0.000 0.212 30 G C 0.775 175.706 174.900 0.051 0.000 1.173 30 G CA 0.873 46.062 45.100 0.149 0.000 0.779 30 G HN 0.623 nan 8.290 nan 0.000 0.540 31 A N 0.364 123.192 122.820 0.015 0.000 2.806 31 A HA 0.672 4.991 4.320 -0.000 0.000 0.266 31 A C -0.151 177.416 177.584 -0.029 0.000 0.926 31 A CA -0.369 51.663 52.037 -0.008 0.000 1.068 31 A CB 0.096 19.096 19.000 -0.000 0.000 1.189 31 A HN 0.192 nan 8.150 nan 0.000 0.481 32 L N -0.477 120.705 121.223 -0.067 0.000 2.319 32 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 32 L C 0.013 176.824 176.870 -0.097 0.000 1.011 32 L CA -1.108 53.683 54.840 -0.081 0.000 0.818 32 L CB 1.482 43.481 42.059 -0.100 0.000 1.316 32 L HN 0.317 nan 8.230 nan 0.000 0.432 33 D N -0.228 120.140 120.400 -0.052 0.000 2.362 33 D HA -0.095 4.545 4.640 -0.000 0.000 0.238 33 D C 0.541 176.833 176.300 -0.014 0.000 1.212 33 D CA 0.329 54.325 54.000 -0.007 0.000 0.902 33 D CB 0.828 41.644 40.800 0.027 0.000 1.180 33 D HN 0.416 nan 8.370 nan 0.000 0.445 34 W N 2.180 123.412 121.300 -0.113 0.000 2.317 34 W HA -0.135 4.525 4.660 -0.000 0.000 0.318 34 W C 2.152 178.603 176.519 -0.113 0.000 1.227 34 W CA 2.009 59.278 57.345 -0.127 0.000 1.269 34 W CB -0.572 28.839 29.460 -0.082 0.000 1.155 34 W HN 0.566 nan 8.180 nan 0.000 0.484 35 G N 0.227 109.236 108.800 0.348 0.000 2.446 35 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 35 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 35 G C 1.472 176.362 174.900 -0.015 0.000 1.168 35 G CA 1.250 46.495 45.100 0.242 0.000 0.771 35 G HN 0.391 nan 8.290 nan 0.000 0.551 36 M N -0.108 119.461 119.600 -0.051 0.000 2.175 36 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 36 M C 2.731 178.934 176.300 -0.162 0.000 1.063 36 M CA 1.348 56.601 55.300 -0.078 0.000 1.119 36 M CB -0.068 32.498 32.600 -0.056 0.000 1.377 36 M HN 0.263 nan 8.290 nan 0.000 0.415 37 Q N -1.023 118.577 119.800 -0.333 0.000 2.170 37 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 37 Q C 2.159 177.904 176.000 -0.424 0.000 0.976 37 Q CA 1.756 57.231 55.803 -0.547 0.000 0.858 37 Q CB -0.223 27.821 28.738 -1.157 0.000 0.907 37 Q HN 0.572 nan 8.270 nan 0.000 0.433 38 S N 0.713 116.081 115.700 -0.555 0.000 2.356 38 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 38 S C 1.879 176.374 174.600 -0.175 0.000 1.032 38 S CA 1.079 58.976 58.200 -0.505 0.000 1.005 38 S CB 0.018 62.821 63.200 -0.662 0.000 0.867 38 S HN 0.290 nan 8.310 nan 0.000 0.449 39 R N 0.320 120.760 120.500 -0.101 0.000 2.096 39 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 39 R C 2.397 178.703 176.300 0.010 0.000 1.127 39 R CA 1.482 57.564 56.100 -0.030 0.000 0.968 39 R CB -0.570 29.722 30.300 -0.014 0.000 0.861 39 R HN 0.417 nan 8.270 nan 0.000 0.440 40 L N 0.258 121.511 121.223 0.049 0.000 2.131 40 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 40 L C 2.173 179.179 176.870 0.228 0.000 1.092 40 L CA 1.023 55.975 54.840 0.185 0.000 0.759 40 L CB -0.218 41.990 42.059 0.248 0.000 0.903 40 L HN 0.124 nan 8.230 nan 0.000 0.435 41 S N -0.707 115.086 115.700 0.155 0.000 2.453 41 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 41 S C 1.953 176.592 174.600 0.066 0.000 1.005 41 S CA 0.645 58.930 58.200 0.141 0.000 0.949 41 S CB -0.096 63.170 63.200 0.111 0.000 0.774 41 S HN 0.366 nan 8.310 nan 0.000 0.510 42 R N 0.376 120.890 120.500 0.024 0.000 2.148 42 R HA 0.144 4.484 4.340 -0.000 0.000 0.223 42 R C 1.728 178.003 176.300 -0.041 0.000 1.088 42 R CA 0.881 56.978 56.100 -0.006 0.000 0.985 42 R CB -0.223 30.068 30.300 -0.015 0.000 0.880 42 R HN 0.421 nan 8.270 nan 0.000 0.451 43 I N -0.746 119.778 120.570 -0.077 0.000 2.556 43 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 43 I C 0.086 175.978 176.117 -0.375 0.000 1.105 43 I CA 0.547 61.681 61.300 -0.277 0.000 1.436 43 I CB 0.240 37.977 38.000 -0.438 0.000 1.139 43 I HN -0.109 nan 8.210 nan 0.000 0.438 44 F N 2.103 122.062 119.950 0.016 0.000 2.332 44 F HA 0.267 4.794 4.527 -0.000 0.000 0.368 44 F C 0.556 176.360 175.800 0.007 0.000 1.110 44 F CA -1.028 56.979 58.000 0.011 0.000 1.087 44 F CB -0.033 38.955 39.000 -0.019 0.000 1.235 44 F HN -0.045 nan 8.300 nan 0.000 0.470 45 N N 5.629 124.433 118.700 0.173 0.000 2.236 45 N HA -0.090 4.650 4.740 -0.000 0.000 0.274 45 N C -1.704 173.851 175.510 0.074 0.000 1.339 45 N CA -0.761 52.349 53.050 0.100 0.000 0.845 45 N CB 0.951 39.496 38.487 0.095 0.000 1.091 45 N HN 0.232 nan 8.380 nan 0.000 0.489 46 P HA -0.157 nan 4.420 nan 0.000 0.218 46 P C 1.037 178.318 177.300 -0.032 0.000 1.148 46 P CA 1.387 64.472 63.100 -0.025 0.000 0.822 46 P CB 0.344 32.040 31.700 -0.007 0.000 0.784 47 K N -0.673 119.727 120.400 0.000 0.000 1.973 47 K HA -0.059 4.261 4.320 -0.000 0.000 0.210 47 K C 2.159 178.768 176.600 0.015 0.000 1.045 47 K CA 2.288 58.579 56.287 0.007 0.000 0.937 47 K CB -1.733 30.779 32.500 0.020 0.000 0.721 47 K HN 0.288 nan 8.250 nan 0.000 0.438 48 T N -2.409 112.178 114.554 0.054 0.000 3.043 48 T HA 0.108 4.458 4.350 -0.000 0.000 0.263 48 T C 1.450 176.169 174.700 0.031 0.000 1.094 48 T CA 1.059 63.200 62.100 0.068 0.000 1.127 48 T CB -0.052 68.925 68.868 0.181 0.000 0.905 48 T HN 0.425 nan 8.240 nan 0.000 0.490 49 G N 1.266 110.087 108.800 0.035 0.000 2.155 49 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 49 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 49 G C -0.041 174.909 174.900 0.085 0.000 0.983 49 G CA 0.628 45.727 45.100 -0.002 0.000 0.676 49 G HN 0.738 nan 8.290 nan 0.000 0.528 50 K N -1.198 119.298 120.400 0.160 0.000 2.349 50 K HA 0.823 5.143 4.320 -0.000 0.000 0.243 50 K C -0.596 176.126 176.600 0.202 0.000 1.058 50 K CA -0.442 55.938 56.287 0.155 0.000 0.871 50 K CB 2.100 34.526 32.500 -0.123 0.000 1.337 50 K HN 0.111 nan 8.250 nan 0.000 0.469 51 T N 0.021 114.605 114.554 0.049 0.000 2.956 51 T HA 0.376 4.726 4.350 -0.000 0.000 0.312 51 T C -1.781 172.887 174.700 -0.053 0.000 1.151 51 T CA -0.615 61.473 62.100 -0.020 0.000 1.024 51 T CB 1.294 69.979 68.868 -0.305 0.000 1.140 51 T HN 0.183 nan 8.240 nan 0.000 0.473 52 V N 5.847 125.789 119.914 0.046 0.000 2.328 52 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 52 V C 0.088 176.208 176.094 0.044 0.000 1.021 52 V CA -0.631 61.692 62.300 0.039 0.000 0.838 52 V CB 1.142 33.025 31.823 0.100 0.000 0.999 52 V HN 0.887 nan 8.190 nan 0.000 0.447 53 M N 5.789 125.402 119.600 0.022 0.000 2.149 53 M HA 0.537 5.017 4.480 -0.000 0.000 0.342 53 M C -1.181 175.183 176.300 0.107 0.000 1.068 53 M CA -0.982 54.339 55.300 0.035 0.000 0.991 53 M CB 1.495 34.081 32.600 -0.024 0.000 1.596 53 M HN 0.587 nan 8.290 nan 0.000 0.439 54 L N 5.721 127.055 121.223 0.185 0.000 2.261 54 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 54 L C -0.722 176.398 176.870 0.417 0.000 1.059 54 L CA 0.157 55.184 54.840 0.312 0.000 0.816 54 L CB 0.674 42.964 42.059 0.385 0.000 1.191 54 L HN 0.730 nan 8.230 nan 0.000 0.431 55 A N 5.773 128.836 122.820 0.405 0.000 2.260 55 A HA 0.622 4.942 4.320 -0.000 0.000 0.314 55 A C -0.495 177.494 177.584 0.676 0.000 1.257 55 A CA -0.476 51.770 52.037 0.349 0.000 0.871 55 A CB -0.173 18.954 19.000 0.212 0.000 1.166 55 A HN 0.801 nan 8.150 nan 0.000 0.522 56 F N 1.255 121.408 119.950 0.338 0.000 2.677 56 F HA 0.298 4.825 4.527 -0.000 0.000 0.388 56 F C 0.303 176.277 175.800 0.290 0.000 1.400 56 F CA -0.858 57.367 58.000 0.375 0.000 1.162 56 F CB 0.485 39.591 39.000 0.176 0.000 1.135 56 F HN 0.418 nan 8.300 nan 0.000 0.516 57 D N -1.032 119.436 120.400 0.113 0.000 2.349 57 D HA -0.094 4.546 4.640 -0.000 0.000 0.214 57 D C 1.385 177.850 176.300 0.274 0.000 1.063 57 D CA 0.274 54.332 54.000 0.097 0.000 0.847 57 D CB -0.782 40.017 40.800 -0.001 0.000 0.933 57 D HN 0.526 nan 8.370 nan 0.000 0.513 58 H N 1.089 120.286 119.070 0.211 0.000 2.431 58 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 58 H C 2.094 177.332 175.328 -0.150 0.000 1.115 58 H CA 1.501 57.590 56.048 0.069 0.000 1.277 58 H CB -0.366 29.443 29.762 0.078 0.000 1.372 58 H HN 0.382 nan 8.280 nan 0.000 0.516 59 G N 1.148 110.009 108.800 0.102 0.000 2.498 59 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 59 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 59 G C 1.508 176.415 174.900 0.011 0.000 1.119 59 G CA 0.670 45.769 45.100 -0.001 0.000 0.766 59 G HN 0.666 nan 8.290 nan 0.000 0.552 60 Y N 0.751 121.094 120.300 0.071 0.000 2.315 60 Y HA 0.010 4.560 4.550 -0.000 0.000 0.288 60 Y C 1.747 177.785 175.900 0.229 0.000 1.154 60 Y CA 1.163 59.348 58.100 0.142 0.000 1.229 60 Y CB -0.506 38.052 38.460 0.164 0.000 0.980 60 Y HN 0.299 nan 8.280 nan 0.000 0.540 61 F N -1.686 118.008 119.950 -0.427 0.000 2.856 61 F HA 0.439 4.966 4.527 -0.000 0.000 0.338 61 F C 1.084 176.790 175.800 -0.157 0.000 1.100 61 F CA -0.516 57.316 58.000 -0.280 0.000 1.150 61 F CB -0.119 38.628 39.000 -0.421 0.000 1.101 61 F HN -0.043 nan 8.300 nan 0.000 0.548 62 Q N 1.488 120.847 119.800 -0.734 0.000 2.246 62 Q HA 0.407 4.747 4.340 -0.000 0.000 0.222 62 Q C 1.256 177.123 176.000 -0.223 0.000 0.851 62 Q CA 0.178 55.662 55.803 -0.531 0.000 0.945 62 Q CB 1.247 29.589 28.738 -0.659 0.000 1.122 62 Q HN 0.582 nan 8.270 nan 0.000 0.508 63 G N 2.433 111.147 108.800 -0.142 0.000 2.601 63 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 63 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 63 G C -2.490 172.373 174.900 -0.061 0.000 1.294 63 G CA -0.738 44.323 45.100 -0.065 0.000 0.912 63 G HN 0.133 nan 8.290 nan 0.000 0.574 64 P HA 0.341 nan 4.420 nan 0.000 0.256 64 P C 0.344 177.613 177.300 -0.051 0.000 1.688 64 P CA 0.446 63.522 63.100 -0.041 0.000 1.162 64 P CB 0.520 32.203 31.700 -0.029 0.000 1.870 65 T N 2.261 116.777 114.554 -0.064 0.000 2.898 65 T HA 0.106 4.455 4.350 -0.000 0.000 0.301 65 T C 0.274 174.945 174.700 -0.048 0.000 1.049 65 T CA 0.022 62.087 62.100 -0.057 0.000 1.095 65 T CB -0.044 68.789 68.868 -0.058 0.000 0.976 65 T HN 0.158 nan 8.240 nan 0.000 0.539 66 T N 3.545 118.093 114.554 -0.010 0.000 2.871 66 T HA 0.406 4.756 4.350 -0.000 0.000 0.296 66 T C 1.453 176.180 174.700 0.046 0.000 0.998 66 T CA 0.846 62.954 62.100 0.013 0.000 1.162 66 T CB 0.068 68.956 68.868 0.033 0.000 0.947 66 T HN 1.098 nan 8.240 nan 0.000 0.536 67 G N 2.693 111.494 108.800 0.002 0.000 2.258 67 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.233 67 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.233 67 G C 0.537 175.274 174.900 -0.271 0.000 1.006 67 G CA -0.026 45.072 45.100 -0.003 0.000 0.620 67 G HN 0.659 nan 8.290 nan 0.000 0.511 68 L N 0.548 121.588 121.223 -0.306 0.000 3.066 68 L HA 0.377 4.716 4.340 -0.000 0.000 0.265 68 L C 1.825 178.604 176.870 -0.152 0.000 1.232 68 L CA -0.010 54.634 54.840 -0.328 0.000 1.031 68 L CB 0.548 42.384 42.059 -0.373 0.000 1.379 68 L HN 0.111 nan 8.230 nan 0.000 0.563 69 E N 0.796 120.930 120.200 -0.110 0.000 2.051 69 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 69 E C 0.598 177.164 176.600 -0.057 0.000 0.991 69 E CA 1.082 57.443 56.400 -0.065 0.000 0.799 69 E CB 0.161 29.832 29.700 -0.049 0.000 0.748 69 E HN 0.129 nan 8.360 nan 0.000 0.449 70 R N 0.934 121.390 120.500 -0.074 0.000 2.587 70 R HA 0.207 4.547 4.340 -0.000 0.000 0.283 70 R C 0.516 176.763 176.300 -0.089 0.000 1.472 70 R CA -0.188 55.875 56.100 -0.062 0.000 1.578 70 R CB 0.360 30.628 30.300 -0.052 0.000 1.130 70 R HN 0.131 nan 8.270 nan 0.000 0.602 71 I N 1.385 121.909 120.570 -0.077 0.000 2.185 71 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 71 I C 1.911 177.968 176.117 -0.099 0.000 1.088 71 I CA 1.763 63.001 61.300 -0.103 0.000 1.347 71 I CB -0.620 37.390 38.000 0.017 0.000 1.041 71 I HN 0.423 nan 8.210 nan 0.000 0.415 72 D N 0.673 121.053 120.400 -0.033 0.000 2.218 72 D HA -0.192 4.448 4.640 -0.000 0.000 0.204 72 D C 2.012 178.273 176.300 -0.064 0.000 0.976 72 D CA 1.352 55.343 54.000 -0.016 0.000 0.853 72 D CB -0.319 40.487 40.800 0.010 0.000 0.939 72 D HN 0.423 nan 8.370 nan 0.000 0.481 73 I N -0.262 120.256 120.570 -0.086 0.000 3.136 73 I HA -0.041 4.129 4.170 -0.000 0.000 0.262 73 I C 1.757 177.796 176.117 -0.130 0.000 1.132 73 I CA 0.093 61.339 61.300 -0.090 0.000 1.450 73 I CB 0.001 37.963 38.000 -0.064 0.000 1.315 73 I HN -0.180 nan 8.210 nan 0.000 0.460 74 N N 0.936 119.551 118.700 -0.143 0.000 2.250 74 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 74 N C 1.660 177.035 175.510 -0.224 0.000 1.017 74 N CA 1.224 54.185 53.050 -0.149 0.000 0.866 74 N CB 0.079 38.493 38.487 -0.122 0.000 0.985 74 N HN 0.182 nan 8.380 nan 0.000 0.429 75 I N 0.534 120.905 120.570 -0.331 0.000 2.852 75 I HA 0.146 4.315 4.170 -0.000 0.000 0.264 75 I C 2.128 177.669 176.117 -0.959 0.000 1.179 75 I CA 0.186 61.164 61.300 -0.535 0.000 1.480 75 I CB -1.502 36.129 38.000 -0.616 0.000 1.111 75 I HN -0.061 nan 8.210 nan 0.000 0.441 76 A N 2.508 124.857 122.820 -0.786 0.000 1.903 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 76 A C -0.090 177.033 177.584 -0.769 0.000 1.191 76 A CA 2.002 53.481 52.037 -0.929 0.000 0.638 76 A CB -2.125 16.711 19.000 -0.272 0.000 0.823 76 A HN 0.301 nan 8.150 nan 0.000 0.451 77 P HA 0.005 nan 4.420 nan 0.000 0.234 77 P C 0.952 178.189 177.300 -0.106 0.000 1.167 77 P CA 0.591 63.580 63.100 -0.185 0.000 0.763 77 P CB -0.032 31.606 31.700 -0.103 0.000 0.835 78 L N -3.300 117.768 121.223 -0.258 0.000 2.416 78 L HA 0.044 4.384 4.340 -0.000 0.000 0.216 78 L C 1.869 178.781 176.870 0.070 0.000 1.098 78 L CA 0.366 55.187 54.840 -0.031 0.000 0.840 78 L CB -0.738 41.273 42.059 -0.079 0.000 0.981 78 L HN -0.104 nan 8.230 nan 0.000 0.462 79 F N 1.743 121.710 119.950 0.028 0.000 2.065 79 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 79 F C 2.616 178.419 175.800 0.005 0.000 1.112 79 F CA 1.691 59.705 58.000 0.022 0.000 1.212 79 F CB -1.135 37.867 39.000 0.003 0.000 0.975 79 F HN 0.284 nan 8.300 nan 0.000 0.476 80 E N -0.763 119.497 120.200 0.100 0.000 2.209 80 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 80 E C 1.338 177.845 176.600 -0.154 0.000 0.993 80 E CA 1.801 58.148 56.400 -0.088 0.000 0.819 80 E CB -0.823 28.727 29.700 -0.250 0.000 0.745 80 E HN 0.532 nan 8.360 nan 0.000 0.477 81 H N 0.559 119.684 119.070 0.092 0.000 2.533 81 H HA 0.417 4.973 4.556 -0.000 0.000 0.271 81 H C 0.276 175.663 175.328 0.099 0.000 1.000 81 H CA 0.544 56.641 56.048 0.081 0.000 1.149 81 H CB 0.244 30.046 29.762 0.068 0.000 1.375 81 H HN 0.223 nan 8.280 nan 0.000 0.582 82 A N 0.478 123.410 122.820 0.188 0.000 2.337 82 A HA 0.280 4.600 4.320 -0.000 0.000 0.331 82 A C 0.378 178.030 177.584 0.114 0.000 1.137 82 A CA -0.691 51.449 52.037 0.171 0.000 0.807 82 A CB 1.341 20.470 19.000 0.215 0.000 1.250 82 A HN -0.025 nan 8.150 nan 0.000 0.468 83 D N -0.251 120.206 120.400 0.095 0.000 2.103 83 D HA 0.067 4.707 4.640 -0.000 0.000 0.199 83 D C 0.580 176.892 176.300 0.021 0.000 0.978 83 D CA 2.041 56.070 54.000 0.049 0.000 0.829 83 D CB 0.212 41.047 40.800 0.058 0.000 0.981 83 D HN 0.403 nan 8.370 nan 0.000 0.464 84 V N 0.150 120.079 119.914 0.025 0.000 2.971 84 V HA 0.396 4.515 4.120 -0.000 0.000 0.309 84 V C -1.684 174.444 176.094 0.056 0.000 1.130 84 V CA -0.904 61.397 62.300 0.001 0.000 0.964 84 V CB 2.052 33.831 31.823 -0.074 0.000 1.029 84 V HN -0.079 nan 8.190 nan 0.000 0.427 85 L N 5.988 127.239 121.223 0.046 0.000 2.309 85 L HA 0.661 5.001 4.340 -0.000 0.000 0.282 85 L C -0.238 176.599 176.870 -0.055 0.000 1.036 85 L CA -0.478 54.428 54.840 0.109 0.000 0.806 85 L CB 1.675 43.799 42.059 0.108 0.000 1.220 85 L HN 0.795 nan 8.230 nan 0.000 0.429 86 M N 5.032 124.542 119.600 -0.150 0.000 2.253 86 M HA 0.651 5.131 4.480 -0.000 0.000 0.314 86 M C -0.830 175.114 176.300 -0.594 0.000 1.019 86 M CA -0.131 55.005 55.300 -0.272 0.000 0.932 86 M CB 1.416 33.924 32.600 -0.153 0.000 1.606 86 M HN 0.923 nan 8.290 nan 0.000 0.430 87 C N 0.268 119.278 119.300 -0.482 0.000 3.253 87 C HA 0.828 5.288 4.460 -0.000 0.000 0.362 87 C C 0.173 175.018 174.990 -0.243 0.000 1.487 87 C CA -0.139 58.574 59.018 -0.508 0.000 1.179 87 C CB 1.116 28.337 27.740 -0.866 0.000 1.660 87 C HN 1.020 nan 8.230 nan 0.000 0.438 88 T N -1.097 113.372 114.554 -0.143 0.000 2.847 88 T HA 0.448 4.798 4.350 -0.000 0.000 0.279 88 T C 1.132 175.798 174.700 -0.057 0.000 0.984 88 T CA 0.115 62.168 62.100 -0.079 0.000 0.988 88 T CB 0.783 69.648 68.868 -0.005 0.000 1.040 88 T HN 1.167 nan 8.240 nan 0.000 0.528 89 R N 0.298 120.772 120.500 -0.043 0.000 2.148 89 R HA 0.106 4.446 4.340 -0.000 0.000 0.223 89 R C 2.239 178.537 176.300 -0.003 0.000 1.088 89 R CA 1.119 57.202 56.100 -0.028 0.000 0.985 89 R CB -1.179 29.105 30.300 -0.028 0.000 0.880 89 R HN 0.702 nan 8.270 nan 0.000 0.451 90 G N 2.259 111.065 108.800 0.011 0.000 2.453 90 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 90 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 90 G C 1.456 176.381 174.900 0.042 0.000 1.201 90 G CA 0.746 45.863 45.100 0.029 0.000 0.784 90 G HN 0.139 nan 8.290 nan 0.000 0.545 91 I N 0.497 121.102 120.570 0.059 0.000 2.226 91 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 91 I C 2.710 178.882 176.117 0.092 0.000 1.100 91 I CA 0.655 62.015 61.300 0.100 0.000 1.374 91 I CB -1.106 36.992 38.000 0.162 0.000 1.057 91 I HN 0.115 nan 8.210 nan 0.000 0.413 92 L N 1.161 122.411 121.223 0.046 0.000 1.978 92 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 92 L C 2.781 179.661 176.870 0.017 0.000 1.075 92 L CA 2.011 56.860 54.840 0.016 0.000 0.767 92 L CB -0.607 41.436 42.059 -0.027 0.000 0.890 92 L HN 0.136 nan 8.230 nan 0.000 0.434 93 R N -1.001 119.508 120.500 0.015 0.000 2.092 93 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 93 R C 2.370 178.686 176.300 0.026 0.000 1.119 93 R CA 1.471 57.579 56.100 0.014 0.000 0.970 93 R CB -0.429 29.877 30.300 0.010 0.000 0.864 93 R HN 0.666 nan 8.270 nan 0.000 0.440 94 S N 0.077 115.800 115.700 0.038 0.000 2.362 94 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 94 S C 1.915 176.547 174.600 0.053 0.000 1.032 94 S CA 1.129 59.354 58.200 0.042 0.000 0.973 94 S CB -0.038 63.189 63.200 0.045 0.000 0.849 94 S HN 0.251 nan 8.310 nan 0.000 0.465 95 V N -2.052 117.908 119.914 0.076 0.000 3.411 95 V HA 0.528 4.648 4.120 -0.000 0.000 0.287 95 V C 0.049 176.225 176.094 0.137 0.000 1.543 95 V CA -0.525 61.834 62.300 0.098 0.000 1.028 95 V CB 0.245 32.131 31.823 0.104 0.000 0.840 95 V HN 0.243 nan 8.190 nan 0.000 0.435 96 V N 4.066 124.041 119.914 0.101 0.000 2.368 96 V HA 0.421 4.541 4.120 -0.000 0.000 0.266 96 V C -2.273 173.823 176.094 0.003 0.000 1.045 96 V CA -1.390 60.924 62.300 0.024 0.000 0.899 96 V CB 0.791 32.551 31.823 -0.106 0.000 1.006 96 V HN 0.360 nan 8.190 nan 0.000 0.470 97 P HA 0.209 nan 4.420 nan 0.000 0.271 97 P C -2.090 175.205 177.300 -0.008 0.000 1.226 97 P CA -1.441 61.677 63.100 0.030 0.000 0.765 97 P CB 0.372 32.111 31.700 0.065 0.000 0.835 98 P HA -0.196 nan 4.420 nan 0.000 0.218 98 P C 1.074 178.367 177.300 -0.012 0.000 1.146 98 P CA 1.446 64.535 63.100 -0.018 0.000 0.813 98 P CB -0.254 31.441 31.700 -0.009 0.000 0.778 99 A N -1.178 121.643 122.820 0.002 0.000 2.209 99 A HA -0.086 4.234 4.320 -0.000 0.000 0.212 99 A C 1.993 179.584 177.584 0.012 0.000 1.158 99 A CA 1.421 53.463 52.037 0.009 0.000 0.742 99 A CB -1.637 17.373 19.000 0.016 0.000 0.790 99 A HN 0.144 nan 8.150 nan 0.000 0.472 100 T N 0.571 115.129 114.554 0.007 0.000 2.849 100 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 100 T C 1.061 175.761 174.700 -0.000 0.000 1.066 100 T CA 1.245 63.353 62.100 0.014 0.000 1.130 100 T CB -0.467 68.369 68.868 -0.053 0.000 0.864 100 T HN 0.676 nan 8.240 nan 0.000 0.481 101 N N 1.001 119.693 118.700 -0.012 0.000 2.714 101 N HA -0.171 4.569 4.740 -0.000 0.000 0.252 101 N C -0.537 174.967 175.510 -0.011 0.000 1.014 101 N CA 0.480 53.525 53.050 -0.009 0.000 0.735 101 N CB -0.639 37.848 38.487 -0.000 0.000 0.924 101 N HN 0.275 nan 8.380 nan 0.000 0.540 102 R N 0.210 120.695 120.500 -0.025 0.000 2.628 102 R HA 0.611 4.951 4.340 -0.000 0.000 0.288 102 R C -2.455 173.825 176.300 -0.034 0.000 0.980 102 R CA -1.919 54.169 56.100 -0.020 0.000 0.891 102 R CB 1.062 31.355 30.300 -0.011 0.000 1.188 102 R HN -0.011 nan 8.270 nan 0.000 0.450 103 P HA 0.081 nan 4.420 nan 0.000 0.268 103 P C -0.897 176.372 177.300 -0.051 0.000 1.205 103 P CA -0.353 62.724 63.100 -0.039 0.000 0.771 103 P CB 0.647 32.321 31.700 -0.043 0.000 0.858 104 V N 0.496 120.373 119.914 -0.061 0.000 2.864 104 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 104 V C -0.623 175.421 176.094 -0.083 0.000 1.073 104 V CA -0.962 61.292 62.300 -0.077 0.000 0.956 104 V CB 2.281 34.051 31.823 -0.088 0.000 1.023 104 V HN 0.195 nan 8.190 nan 0.000 0.435 105 V N 4.705 124.558 119.914 -0.102 0.000 2.407 105 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 105 V C -0.111 175.909 176.094 -0.123 0.000 1.018 105 V CA -0.406 61.833 62.300 -0.102 0.000 0.842 105 V CB 1.390 33.151 31.823 -0.102 0.000 0.996 105 V HN 0.823 nan 8.190 nan 0.000 0.426 106 L N 4.476 125.633 121.223 -0.110 0.000 2.305 106 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 106 L C 0.628 177.414 176.870 -0.141 0.000 1.085 106 L CA -0.653 54.113 54.840 -0.123 0.000 0.813 106 L CB 1.097 43.099 42.059 -0.096 0.000 1.157 106 L HN 0.600 nan 8.230 nan 0.000 0.436 107 R N 3.599 123.994 120.500 -0.176 0.000 2.446 107 R HA 0.140 4.480 4.340 -0.000 0.000 0.314 107 R C 0.030 176.200 176.300 -0.216 0.000 1.003 107 R CA 0.379 56.337 56.100 -0.236 0.000 1.018 107 R CB 0.507 30.621 30.300 -0.310 0.000 0.945 107 R HN 0.658 nan 8.270 nan 0.000 0.419 108 A N 3.477 126.178 122.820 -0.197 0.000 2.637 108 A HA 0.316 4.636 4.320 -0.000 0.000 0.293 108 A C -0.529 176.968 177.584 -0.145 0.000 1.216 108 A CA 0.114 52.064 52.037 -0.144 0.000 0.956 108 A CB -0.207 18.734 19.000 -0.098 0.000 1.174 108 A HN 0.797 nan 8.150 nan 0.000 0.525 109 S N -2.059 113.506 115.700 -0.225 0.000 2.661 109 S HA 0.960 5.430 4.470 -0.000 0.000 0.285 109 S C -0.028 174.457 174.600 -0.191 0.000 1.138 109 S CA -0.212 57.892 58.200 -0.161 0.000 0.855 109 S CB 1.741 64.873 63.200 -0.112 0.000 1.136 109 S HN 1.705 nan 8.310 nan 0.000 0.484 110 G N -0.632 108.177 108.800 0.014 0.000 2.367 110 G HA2 0.595 4.555 3.960 -0.000 0.000 0.272 110 G HA3 0.595 4.555 3.960 -0.000 0.000 0.272 110 G C 0.051 175.031 174.900 0.133 0.000 1.271 110 G CA 0.462 45.681 45.100 0.198 0.000 0.893 110 G HN 2.205 nan 8.290 nan 0.000 0.485 111 A N -1.115 121.787 122.820 0.137 0.000 3.080 111 A HA -0.081 4.239 4.320 -0.000 0.000 0.254 111 A C 0.507 178.111 177.584 0.034 0.000 1.277 111 A CA 2.043 54.118 52.037 0.063 0.000 1.065 111 A CB -2.478 16.532 19.000 0.017 0.000 1.160 111 A HN 2.528 nan 8.150 nan 0.000 0.886 112 N N 0.120 118.864 118.700 0.073 0.000 2.525 112 N HA 0.826 5.566 4.740 -0.000 0.000 0.288 112 N C -0.328 175.247 175.510 0.109 0.000 1.242 112 N CA 0.180 53.245 53.050 0.024 0.000 0.905 112 N CB 1.600 40.048 38.487 -0.065 0.000 1.258 112 N HN 1.325 nan 8.380 nan 0.000 0.551 113 S N -2.020 113.743 115.700 0.105 0.000 2.615 113 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 113 S C 0.784 175.497 174.600 0.189 0.000 1.161 113 S CA -0.823 57.484 58.200 0.179 0.000 0.817 113 S CB 0.035 63.294 63.200 0.098 0.000 1.131 113 S HN 0.650 nan 8.310 nan 0.000 0.467 114 I N -0.786 119.896 120.570 0.186 0.000 3.334 114 I HA 0.198 4.368 4.170 -0.000 0.000 0.282 114 I C 0.960 177.124 176.117 0.079 0.000 1.313 114 I CA 0.706 62.093 61.300 0.145 0.000 1.396 114 I CB -0.569 37.481 38.000 0.083 0.000 1.054 114 I HN 0.516 nan 8.210 nan 0.000 0.495 115 L N 0.957 122.217 121.223 0.061 0.000 2.592 115 L HA 0.440 4.780 4.340 -0.000 0.000 0.227 115 L C 1.147 178.038 176.870 0.034 0.000 1.127 115 L CA 0.072 54.936 54.840 0.040 0.000 0.884 115 L CB -0.137 41.941 42.059 0.031 0.000 1.065 115 L HN 0.450 nan 8.230 nan 0.000 0.457 116 A N -0.439 122.402 122.820 0.036 0.000 2.681 116 A HA 0.480 4.800 4.320 -0.000 0.000 0.278 116 A C -0.907 176.684 177.584 0.012 0.000 1.272 116 A CA -0.436 51.614 52.037 0.022 0.000 0.750 116 A CB 0.666 19.673 19.000 0.011 0.000 1.351 116 A HN 0.002 nan 8.150 nan 0.000 0.514 117 E N -0.053 120.152 120.200 0.007 0.000 2.351 117 E HA 0.179 4.529 4.350 -0.000 0.000 0.266 117 E C 0.573 177.121 176.600 -0.088 0.000 1.031 117 E CA -0.108 56.294 56.400 0.003 0.000 0.911 117 E CB 0.550 30.316 29.700 0.110 0.000 0.986 117 E HN 0.596 nan 8.360 nan 0.000 0.446 118 L N 4.061 125.211 121.223 -0.122 0.000 2.083 118 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 118 L C 1.784 178.339 176.870 -0.526 0.000 1.083 118 L CA 2.323 57.020 54.840 -0.239 0.000 0.752 118 L CB -0.495 41.467 42.059 -0.161 0.000 0.899 118 L HN 0.667 nan 8.230 nan 0.000 0.433 119 S N -1.300 114.017 115.700 -0.638 0.000 2.603 119 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 119 S C 1.070 175.400 174.600 -0.450 0.000 0.967 119 S CA 0.057 57.593 58.200 -1.107 0.000 0.920 119 S CB -0.964 61.823 63.200 -0.688 0.000 0.773 119 S HN 0.512 nan 8.310 nan 0.000 0.529 120 N N 2.865 121.315 118.700 -0.418 0.000 3.188 120 N HA 0.185 4.925 4.740 -0.000 0.000 0.279 120 N C -0.887 174.430 175.510 -0.322 0.000 1.213 120 N CA -0.045 52.612 53.050 -0.656 0.000 1.138 120 N CB -0.120 37.864 38.487 -0.838 0.000 1.417 120 N HN 0.541 nan 8.380 nan 0.000 0.526 121 E N 0.182 120.297 120.200 -0.141 0.000 2.202 121 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 121 E C -0.805 175.788 176.600 -0.012 0.000 0.951 121 E CA -0.964 55.432 56.400 -0.007 0.000 0.813 121 E CB 1.699 31.481 29.700 0.137 0.000 1.151 121 E HN 0.446 nan 8.360 nan 0.000 0.398 122 A N 1.741 124.558 122.820 -0.005 0.000 2.387 122 A HA 0.538 4.858 4.320 -0.000 0.000 0.303 122 A C -0.569 177.011 177.584 -0.007 0.000 1.145 122 A CA -0.686 51.347 52.037 -0.007 0.000 0.801 122 A CB 1.049 20.041 19.000 -0.013 0.000 1.342 122 A HN 0.386 nan 8.150 nan 0.000 0.440 123 V N 0.890 120.796 119.914 -0.013 0.000 2.585 123 V HA 0.314 4.434 4.120 -0.000 0.000 0.296 123 V C 1.264 177.342 176.094 -0.026 0.000 1.035 123 V CA 1.006 63.291 62.300 -0.026 0.000 1.084 123 V CB 0.826 32.635 31.823 -0.024 0.000 0.953 123 V HN 1.124 nan 8.190 nan 0.000 0.483 124 A N 5.660 128.455 122.820 -0.042 0.000 2.348 124 A HA 0.595 4.915 4.320 -0.000 0.000 0.224 124 A C 0.167 177.730 177.584 -0.034 0.000 1.227 124 A CA 0.244 52.261 52.037 -0.035 0.000 0.885 124 A CB -0.018 18.951 19.000 -0.052 0.000 0.933 124 A HN 0.982 nan 8.150 nan 0.000 0.506 125 L N -3.126 118.074 121.223 -0.039 0.000 2.591 125 L HA 0.640 4.980 4.340 -0.000 0.000 0.257 125 L C -0.404 176.448 176.870 -0.029 0.000 0.935 125 L CA -0.697 54.124 54.840 -0.032 0.000 0.873 125 L CB 0.878 42.913 42.059 -0.039 0.000 1.397 125 L HN 0.087 nan 8.230 nan 0.000 0.414 126 S N 1.851 117.539 115.700 -0.021 0.000 2.576 126 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 126 S C 1.057 175.645 174.600 -0.020 0.000 1.339 126 S CA -0.055 58.134 58.200 -0.018 0.000 1.039 126 S CB 0.939 64.131 63.200 -0.012 0.000 0.902 126 S HN 0.936 nan 8.310 nan 0.000 0.516 127 M N 1.562 121.150 119.600 -0.019 0.000 2.213 127 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 127 M C 1.455 177.746 176.300 -0.015 0.000 1.062 127 M CA 1.913 57.202 55.300 -0.018 0.000 1.105 127 M CB -1.310 31.281 32.600 -0.016 0.000 1.385 127 M HN 0.981 nan 8.290 nan 0.000 0.417 128 D N -0.166 120.227 120.400 -0.012 0.000 2.160 128 D HA -0.266 4.374 4.640 -0.000 0.000 0.189 128 D C 1.600 177.893 176.300 -0.011 0.000 1.003 128 D CA 2.160 56.154 54.000 -0.009 0.000 0.846 128 D CB -0.361 40.434 40.800 -0.008 0.000 0.949 128 D HN 0.513 nan 8.370 nan 0.000 0.446 129 D N -1.320 119.072 120.400 -0.013 0.000 2.269 129 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 129 D C 1.827 178.116 176.300 -0.019 0.000 0.963 129 D CA 1.098 55.089 54.000 -0.014 0.000 0.864 129 D CB -0.254 40.537 40.800 -0.015 0.000 0.936 129 D HN 0.300 nan 8.370 nan 0.000 0.505 130 A N -0.301 122.506 122.820 -0.022 0.000 1.898 130 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 130 A C 2.429 180.000 177.584 -0.021 0.000 1.181 130 A CA 1.241 53.261 52.037 -0.027 0.000 0.620 130 A CB -0.703 18.279 19.000 -0.031 0.000 0.819 130 A HN 0.172 nan 8.150 nan 0.000 0.442 131 V N 0.084 119.989 119.914 -0.015 0.000 2.343 131 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 131 V C 2.629 178.718 176.094 -0.008 0.000 1.051 131 V CA 2.221 64.516 62.300 -0.009 0.000 1.036 131 V CB -0.803 31.017 31.823 -0.005 0.000 0.654 131 V HN 0.658 nan 8.190 nan 0.000 0.451 132 R N -0.203 120.292 120.500 -0.009 0.000 2.105 132 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 132 R C 1.921 178.215 176.300 -0.010 0.000 1.135 132 R CA 1.480 57.575 56.100 -0.008 0.000 0.967 132 R CB -0.181 30.114 30.300 -0.008 0.000 0.861 132 R HN 0.451 nan 8.270 nan 0.000 0.442 133 L N 0.817 122.031 121.223 -0.015 0.000 2.612 133 L HA 0.056 4.396 4.340 -0.000 0.000 0.230 133 L C 0.228 177.086 176.870 -0.021 0.000 1.140 133 L CA -0.082 54.746 54.840 -0.020 0.000 0.896 133 L CB -0.160 41.883 42.059 -0.027 0.000 1.065 133 L HN 0.324 nan 8.230 nan 0.000 0.447 134 N N 0.147 118.838 118.700 -0.015 0.000 2.740 134 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 134 N C -0.158 175.341 175.510 -0.019 0.000 1.062 134 N CA 0.591 53.634 53.050 -0.011 0.000 0.704 134 N CB -1.056 37.426 38.487 -0.009 0.000 0.968 134 N HN 0.186 nan 8.380 nan 0.000 0.547 135 S N -0.659 115.026 115.700 -0.024 0.000 2.584 135 S HA 0.122 4.592 4.470 -0.000 0.000 0.270 135 S C 1.482 176.066 174.600 -0.027 0.000 1.346 135 S CA -0.084 58.096 58.200 -0.034 0.000 1.018 135 S CB 1.112 64.288 63.200 -0.040 0.000 0.899 135 S HN 0.486 nan 8.310 nan 0.000 0.542 136 C N 1.362 120.641 119.300 -0.036 0.000 2.590 136 C HA 0.612 5.072 4.460 -0.000 0.000 0.272 136 C C 1.165 176.138 174.990 -0.028 0.000 1.338 136 C CA 0.249 59.248 59.018 -0.031 0.000 1.746 136 C CB -1.338 26.376 27.740 -0.043 0.000 2.020 136 C HN 0.904 nan 8.230 nan 0.000 0.531 137 A N -0.275 122.522 122.820 -0.039 0.000 2.566 137 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 137 A C -1.246 176.308 177.584 -0.049 0.000 1.071 137 A CA -0.139 51.877 52.037 -0.035 0.000 0.658 137 A CB 0.530 19.513 19.000 -0.028 0.000 1.285 137 A HN 0.631 nan 8.150 nan 0.000 0.427 138 V N -2.004 117.882 119.914 -0.047 0.000 2.628 138 V HA 0.988 5.108 4.120 -0.000 0.000 0.306 138 V C 0.011 176.065 176.094 -0.068 0.000 1.045 138 V CA -0.217 62.046 62.300 -0.062 0.000 0.905 138 V CB 1.113 32.903 31.823 -0.055 0.000 0.997 138 V HN 2.301 nan 8.190 nan 0.000 0.436 139 A N 2.936 125.701 122.820 -0.091 0.000 2.371 139 A HA 1.065 5.385 4.320 -0.000 0.000 0.311 139 A C -0.155 177.358 177.584 -0.119 0.000 1.068 139 A CA -0.142 51.836 52.037 -0.097 0.000 0.744 139 A CB 1.655 20.591 19.000 -0.106 0.000 1.239 139 A HN 2.402 nan 8.150 nan 0.000 0.435 140 A N 1.347 124.105 122.820 -0.104 0.000 2.566 140 A HA 0.748 5.068 4.320 -0.000 0.000 0.292 140 A C -1.195 176.324 177.584 -0.108 0.000 1.112 140 A CA -0.621 51.351 52.037 -0.109 0.000 0.707 140 A CB 1.197 20.149 19.000 -0.080 0.000 1.302 140 A HN 0.700 nan 8.150 nan 0.000 0.409 141 Q N 0.314 120.045 119.800 -0.115 0.000 2.235 141 Q HA 0.456 4.796 4.340 -0.000 0.000 0.250 141 Q C -0.773 175.079 176.000 -0.245 0.000 0.909 141 Q CA -0.358 55.305 55.803 -0.234 0.000 0.910 141 Q CB 1.959 30.483 28.738 -0.358 0.000 1.223 141 Q HN 0.679 nan 8.270 nan 0.000 0.432 142 V N 3.960 123.703 119.914 -0.286 0.000 2.459 142 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 142 V C -1.537 174.407 176.094 -0.249 0.000 1.029 142 V CA -0.479 61.721 62.300 -0.167 0.000 0.874 142 V CB 0.834 32.618 31.823 -0.066 0.000 0.985 142 V HN 0.689 nan 8.190 nan 0.000 0.438 143 Y N 6.930 127.290 120.300 0.101 0.000 2.836 143 Y HA 0.482 5.032 4.550 -0.000 0.000 0.359 143 Y C 0.416 176.400 175.900 0.139 0.000 1.060 143 Y CA -1.012 57.169 58.100 0.134 0.000 1.161 143 Y CB 0.425 38.956 38.460 0.119 0.000 1.225 143 Y HN 0.385 nan 8.280 nan 0.000 0.621 144 I N 1.481 122.198 120.570 0.246 0.000 2.618 144 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 144 I C 1.408 177.697 176.117 0.287 0.000 1.146 144 I CA 0.748 62.166 61.300 0.197 0.000 1.425 144 I CB 0.251 38.286 38.000 0.059 0.000 1.383 144 I HN 0.849 nan 8.210 nan 0.000 0.562 145 G N 4.687 113.607 108.800 0.199 0.000 2.253 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 145 G C 0.503 175.467 174.900 0.106 0.000 0.998 145 G CA 0.325 45.518 45.100 0.156 0.000 0.621 145 G HN 0.583 nan 8.290 nan 0.000 0.524 146 S N -0.415 115.370 115.700 0.141 0.000 2.686 146 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 146 S C 1.180 175.798 174.600 0.030 0.000 1.194 146 S CA 0.266 58.516 58.200 0.083 0.000 0.990 146 S CB 1.783 65.042 63.200 0.098 0.000 1.029 146 S HN 0.417 nan 8.310 nan 0.000 0.560 147 E N -0.285 119.893 120.200 -0.037 0.000 2.077 147 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 147 E C -0.073 176.360 176.600 -0.278 0.000 0.989 147 E CA 1.375 57.664 56.400 -0.184 0.000 0.800 147 E CB -0.070 29.468 29.700 -0.269 0.000 0.746 147 E HN 0.700 nan 8.360 nan 0.000 0.452 148 Y N 0.664 120.964 120.300 -0.000 0.000 2.811 148 Y HA 0.138 4.688 4.550 -0.000 0.000 0.330 148 Y C 1.513 177.476 175.900 0.104 0.000 1.081 148 Y CA -0.140 57.982 58.100 0.037 0.000 1.408 148 Y CB 0.117 38.573 38.460 -0.008 0.000 1.235 148 Y HN 0.153 nan 8.280 nan 0.000 0.529 149 E N 0.150 120.468 120.200 0.197 0.000 2.058 149 E HA -0.347 4.003 4.350 -0.000 0.000 0.194 149 E C 1.699 178.419 176.600 0.200 0.000 0.997 149 E CA 1.892 58.418 56.400 0.210 0.000 0.801 149 E CB -0.064 29.732 29.700 0.159 0.000 0.746 149 E HN 0.702 nan 8.360 nan 0.000 0.450 150 H N 0.181 119.305 119.070 0.091 0.000 2.319 150 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 150 H C 2.197 177.582 175.328 0.094 0.000 1.097 150 H CA 2.527 58.619 56.048 0.073 0.000 1.285 150 H CB -0.180 29.611 29.762 0.049 0.000 1.368 150 H HN 0.136 nan 8.280 nan 0.000 0.495 151 Q N 0.403 120.298 119.800 0.159 0.000 2.084 151 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 151 Q C 2.617 178.653 176.000 0.060 0.000 0.978 151 Q CA 2.137 57.996 55.803 0.094 0.000 0.844 151 Q CB -0.599 28.260 28.738 0.202 0.000 0.898 151 Q HN 0.599 nan 8.270 nan 0.000 0.426 152 S N -0.565 115.217 115.700 0.136 0.000 2.383 152 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 152 S C 1.990 176.612 174.600 0.038 0.000 1.030 152 S CA 1.418 59.696 58.200 0.130 0.000 1.002 152 S CB -0.657 62.700 63.200 0.262 0.000 0.829 152 S HN 0.464 nan 8.310 nan 0.000 0.467 153 I N 1.713 122.287 120.570 0.006 0.000 2.252 153 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 153 I C 2.687 178.759 176.117 -0.074 0.000 1.102 153 I CA 1.200 62.478 61.300 -0.038 0.000 1.385 153 I CB -0.274 37.700 38.000 -0.042 0.000 1.064 153 I HN 0.257 nan 8.210 nan 0.000 0.414 154 K N 0.742 121.066 120.400 -0.128 0.000 2.103 154 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 154 K C 1.844 178.409 176.600 -0.057 0.000 1.048 154 K CA 1.502 57.719 56.287 -0.117 0.000 0.930 154 K CB -0.328 32.080 32.500 -0.154 0.000 0.716 154 K HN 0.304 nan 8.250 nan 0.000 0.444 155 N N 1.089 119.768 118.700 -0.035 0.000 2.104 155 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 155 N C 1.677 177.168 175.510 -0.032 0.000 1.024 155 N CA 1.091 54.127 53.050 -0.024 0.000 0.853 155 N CB -0.221 38.260 38.487 -0.009 0.000 1.008 155 N HN 0.117 nan 8.380 nan 0.000 0.424 156 I N 1.192 121.742 120.570 -0.034 0.000 2.252 156 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 156 I C 2.196 178.293 176.117 -0.034 0.000 1.102 156 I CA 0.683 61.961 61.300 -0.036 0.000 1.385 156 I CB -0.993 36.985 38.000 -0.036 0.000 1.064 156 I HN 0.073 nan 8.210 nan 0.000 0.414 157 I N 0.496 121.044 120.570 -0.038 0.000 2.208 157 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 157 I C 2.717 178.817 176.117 -0.028 0.000 1.097 157 I CA 1.500 62.781 61.300 -0.033 0.000 1.363 157 I CB -0.385 37.591 38.000 -0.040 0.000 1.051 157 I HN 0.370 nan 8.210 nan 0.000 0.413 158 Q N 1.201 120.984 119.800 -0.029 0.000 2.083 158 Q HA -0.167 4.173 4.340 -0.000 0.000 0.198 158 Q C 2.374 178.361 176.000 -0.022 0.000 0.969 158 Q CA 1.300 57.089 55.803 -0.023 0.000 0.838 158 Q CB 0.024 28.749 28.738 -0.022 0.000 0.900 158 Q HN 0.514 nan 8.270 nan 0.000 0.436 159 L N 0.017 121.224 121.223 -0.026 0.000 2.093 159 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 159 L C 2.408 179.264 176.870 -0.023 0.000 1.085 159 L CA 0.670 55.493 54.840 -0.027 0.000 0.755 159 L CB -0.341 41.697 42.059 -0.034 0.000 0.904 159 L HN 0.132 nan 8.230 nan 0.000 0.435 160 V N -0.400 119.501 119.914 -0.022 0.000 2.307 160 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 160 V C 2.148 178.233 176.094 -0.015 0.000 1.045 160 V CA 1.795 64.084 62.300 -0.019 0.000 1.024 160 V CB -0.499 31.312 31.823 -0.019 0.000 0.651 160 V HN 0.403 nan 8.190 nan 0.000 0.449 161 D N 0.591 120.982 120.400 -0.015 0.000 2.116 161 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 161 D C 2.197 178.490 176.300 -0.011 0.000 0.998 161 D CA 1.929 55.922 54.000 -0.012 0.000 0.836 161 D CB -0.324 40.469 40.800 -0.012 0.000 0.951 161 D HN 0.454 nan 8.370 nan 0.000 0.449 162 A N 0.517 123.329 122.820 -0.012 0.000 1.898 162 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 162 A C 2.393 179.970 177.584 -0.011 0.000 1.181 162 A CA 1.973 54.003 52.037 -0.011 0.000 0.620 162 A CB -0.986 18.006 19.000 -0.014 0.000 0.819 162 A HN 0.304 nan 8.150 nan 0.000 0.442 163 G N -0.895 107.898 108.800 -0.013 0.000 2.422 163 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 163 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 163 G C 1.439 176.335 174.900 -0.007 0.000 1.146 163 G CA 1.237 46.331 45.100 -0.011 0.000 0.769 163 G HN 0.331 nan 8.290 nan 0.000 0.547 164 M N 0.574 120.169 119.600 -0.008 0.000 2.296 164 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 164 M C 2.262 178.560 176.300 -0.003 0.000 1.064 164 M CA 0.858 56.154 55.300 -0.006 0.000 1.109 164 M CB -0.709 31.887 32.600 -0.007 0.000 1.396 164 M HN 0.232 nan 8.290 nan 0.000 0.430 165 K N -0.710 119.689 120.400 -0.003 0.000 2.283 165 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 165 K C 1.683 178.284 176.600 0.002 0.000 1.048 165 K CA 0.845 57.131 56.287 -0.001 0.000 0.948 165 K CB 0.253 32.752 32.500 -0.003 0.000 0.742 165 K HN 0.172 nan 8.250 nan 0.000 0.458 166 V N -0.931 118.984 119.914 0.002 0.000 3.485 166 V HA 0.136 4.256 4.120 -0.000 0.000 0.280 166 V C 0.715 176.816 176.094 0.011 0.000 1.495 166 V CA 0.608 62.911 62.300 0.006 0.000 1.018 166 V CB 1.124 32.948 31.823 0.001 0.000 0.818 166 V HN 0.486 nan 8.190 nan 0.000 0.436 167 G N 1.293 110.098 108.800 0.008 0.000 2.137 167 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 167 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 167 G C -0.075 174.827 174.900 0.003 0.000 1.002 167 G CA 0.438 45.544 45.100 0.009 0.000 0.702 167 G HN 0.386 nan 8.290 nan 0.000 0.515 168 M N 1.677 121.277 119.600 -0.001 0.000 2.080 168 M HA 0.583 5.063 4.480 -0.000 0.000 0.350 168 M C -2.197 174.099 176.300 -0.007 0.000 1.173 168 M CA -2.730 52.567 55.300 -0.005 0.000 1.052 168 M CB 1.002 33.596 32.600 -0.009 0.000 1.577 168 M HN -0.044 nan 8.290 nan 0.000 0.455 169 P HA 0.161 nan 4.420 nan 0.000 0.269 169 P C -1.034 176.263 177.300 -0.004 0.000 1.209 169 P CA -0.105 62.998 63.100 0.005 0.000 0.776 169 P CB 0.422 32.138 31.700 0.027 0.000 0.876 170 T N 2.990 117.540 114.554 -0.005 0.000 2.797 170 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 170 T C -0.170 174.523 174.700 -0.012 0.000 0.991 170 T CA -0.421 61.669 62.100 -0.016 0.000 0.979 170 T CB 0.601 69.456 68.868 -0.022 0.000 0.943 170 T HN 0.355 nan 8.240 nan 0.000 0.444 171 M N 3.552 123.138 119.600 -0.023 0.000 2.101 171 M HA 0.679 5.159 4.480 -0.000 0.000 0.340 171 M C -0.614 175.661 176.300 -0.042 0.000 1.057 171 M CA -0.749 54.538 55.300 -0.021 0.000 0.984 171 M CB 0.546 33.131 32.600 -0.025 0.000 1.560 171 M HN 0.676 nan 8.290 nan 0.000 0.435 172 A N 5.145 127.941 122.820 -0.039 0.000 2.301 172 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 172 A C -0.880 176.666 177.584 -0.063 0.000 1.185 172 A CA -0.608 51.397 52.037 -0.054 0.000 0.830 172 A CB 0.650 19.622 19.000 -0.046 0.000 1.112 172 A HN 0.676 nan 8.150 nan 0.000 0.508 173 V N 2.668 122.531 119.914 -0.085 0.000 2.417 173 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 173 V C 0.697 176.735 176.094 -0.094 0.000 1.024 173 V CA -0.209 62.034 62.300 -0.094 0.000 0.861 173 V CB 1.548 33.311 31.823 -0.099 0.000 0.985 173 V HN 0.986 nan 8.190 nan 0.000 0.436 174 T N 1.561 116.097 114.554 -0.030 0.000 2.987 174 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 174 T C 0.514 175.335 174.700 0.200 0.000 0.981 174 T CA -0.172 61.981 62.100 0.089 0.000 1.031 174 T CB 0.179 69.192 68.868 0.243 0.000 0.976 174 T HN 0.872 nan 8.240 nan 0.000 0.612 175 G N 2.396 111.186 108.800 -0.017 0.000 2.395 175 G HA2 0.552 4.512 3.960 -0.000 0.000 0.283 175 G HA3 0.552 4.512 3.960 -0.000 0.000 0.283 175 G C -0.410 174.662 174.900 0.287 0.000 1.178 175 G CA -0.625 44.505 45.100 0.050 0.000 0.837 175 G HN 0.719 nan 8.290 nan 0.000 0.518 182 R N 4.667 125.040 120.500 -0.211 0.000 2.666 182 R HA 0.496 4.836 4.340 -0.000 0.000 0.275 182 R C -0.654 175.646 176.300 0.000 0.000 1.266 182 R CA -0.571 55.413 56.100 -0.193 0.000 1.401 182 R CB 0.396 30.743 30.300 0.078 0.000 1.145 182 R HN 0.816 nan 8.270 nan 0.000 0.581 183 D N -0.614 119.755 120.400 -0.052 0.000 2.506 183 D HA -0.022 4.618 4.640 -0.000 0.000 0.254 183 D C 0.650 177.045 176.300 0.159 0.000 1.089 183 D CA -0.792 53.252 54.000 0.073 0.000 1.050 183 D CB 0.748 41.565 40.800 0.029 0.000 1.221 183 D HN 0.027 nan 8.370 nan 0.000 0.589 184 Q N 0.346 120.235 119.800 0.148 0.000 2.050 184 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 184 Q C 1.999 178.061 176.000 0.104 0.000 0.980 184 Q CA 1.796 57.691 55.803 0.153 0.000 0.840 184 Q CB -0.121 28.670 28.738 0.089 0.000 0.898 184 Q HN 0.704 nan 8.270 nan 0.000 0.424 185 R N -0.975 119.563 120.500 0.064 0.000 2.096 185 R HA -0.190 4.149 4.340 -0.000 0.000 0.235 185 R C 2.262 178.575 176.300 0.022 0.000 1.127 185 R CA 1.533 57.654 56.100 0.035 0.000 0.968 185 R CB -1.202 29.115 30.300 0.028 0.000 0.861 185 R HN 0.294 nan 8.270 nan 0.000 0.440 186 Y N 1.383 121.625 120.300 -0.098 0.000 2.089 186 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 186 Y C 1.835 177.652 175.900 -0.140 0.000 1.139 186 Y CA 1.589 59.579 58.100 -0.184 0.000 1.123 186 Y CB -0.462 37.782 38.460 -0.361 0.000 0.980 186 Y HN -0.075 nan 8.280 nan 0.000 0.493 187 F N -0.009 119.926 119.950 -0.025 0.000 2.269 187 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 187 F C 2.657 178.363 175.800 -0.157 0.000 1.082 187 F CA 1.466 59.401 58.000 -0.109 0.000 1.360 187 F CB -1.084 37.971 39.000 0.092 0.000 1.041 187 F HN 0.011 nan 8.300 nan 0.000 0.512 188 S N 0.336 116.057 115.700 0.036 0.000 2.348 188 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 188 S C 2.075 176.626 174.600 -0.081 0.000 1.033 188 S CA 1.201 59.383 58.200 -0.030 0.000 1.010 188 S CB -0.685 62.498 63.200 -0.028 0.000 0.891 188 S HN 0.287 nan 8.310 nan 0.000 0.442 189 L N 1.872 123.016 121.223 -0.132 0.000 1.990 189 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 189 L C 2.360 179.123 176.870 -0.179 0.000 1.072 189 L CA 2.247 56.994 54.840 -0.155 0.000 0.755 189 L CB -1.124 40.821 42.059 -0.190 0.000 0.889 189 L HN 0.261 nan 8.230 nan 0.000 0.432 190 A N -1.321 121.325 122.820 -0.290 0.000 1.858 190 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 190 A C 2.361 179.892 177.584 -0.089 0.000 1.190 190 A CA 2.683 54.593 52.037 -0.212 0.000 0.617 190 A CB -1.458 17.379 19.000 -0.271 0.000 0.827 190 A HN 0.649 nan 8.150 nan 0.000 0.443 191 T N -1.726 112.797 114.554 -0.052 0.000 2.684 191 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 191 T C 1.990 176.657 174.700 -0.054 0.000 1.036 191 T CA 1.713 63.789 62.100 -0.041 0.000 1.148 191 T CB -0.342 68.501 68.868 -0.041 0.000 0.863 191 T HN 0.373 nan 8.240 nan 0.000 0.436 192 R N 1.380 121.843 120.500 -0.061 0.000 2.081 192 R HA 0.159 4.499 4.340 -0.000 0.000 0.235 192 R C 2.397 178.668 176.300 -0.048 0.000 1.131 192 R CA 1.330 57.397 56.100 -0.055 0.000 0.960 192 R CB -1.074 29.193 30.300 -0.055 0.000 0.856 192 R HN 0.608 nan 8.270 nan 0.000 0.436 193 I N 0.254 120.794 120.570 -0.051 0.000 2.179 193 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 193 I C 2.285 178.381 176.117 -0.035 0.000 1.088 193 I CA 1.429 62.705 61.300 -0.040 0.000 1.357 193 I CB -0.533 37.443 38.000 -0.040 0.000 1.051 193 I HN 0.330 nan 8.210 nan 0.000 0.409 194 A N 0.795 123.592 122.820 -0.039 0.000 1.883 194 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 194 A C 2.548 180.112 177.584 -0.034 0.000 1.186 194 A CA 2.012 54.028 52.037 -0.036 0.000 0.624 194 A CB -0.875 18.102 19.000 -0.038 0.000 0.822 194 A HN 0.451 nan 8.150 nan 0.000 0.444 195 A N -0.513 122.285 122.820 -0.037 0.000 1.902 195 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 195 A C 1.959 179.525 177.584 -0.031 0.000 1.181 195 A CA 2.077 54.093 52.037 -0.036 0.000 0.623 195 A CB -0.534 18.440 19.000 -0.042 0.000 0.818 195 A HN 0.573 nan 8.150 nan 0.000 0.443 196 E N -0.859 119.323 120.200 -0.031 0.000 2.153 196 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 196 E C 1.941 178.528 176.600 -0.022 0.000 0.988 196 E CA 1.426 57.810 56.400 -0.026 0.000 0.811 196 E CB -0.156 29.528 29.700 -0.026 0.000 0.746 196 E HN 0.459 nan 8.360 nan 0.000 0.466 197 M N -1.792 117.794 119.600 -0.024 0.000 2.319 197 M HA 0.127 4.607 4.480 -0.000 0.000 0.265 197 M C 1.558 177.845 176.300 -0.021 0.000 1.068 197 M CA 1.505 56.791 55.300 -0.022 0.000 1.118 197 M CB 0.249 32.834 32.600 -0.025 0.000 1.395 197 M HN 0.380 nan 8.290 nan 0.000 0.435 198 G N -1.032 107.755 108.800 -0.022 0.000 2.672 198 G HA2 0.009 3.969 3.960 -0.000 0.000 0.197 198 G HA3 0.009 3.969 3.960 -0.000 0.000 0.197 198 G C 0.262 175.151 174.900 -0.019 0.000 0.995 198 G CA -0.126 44.962 45.100 -0.020 0.000 0.754 198 G HN 0.676 nan 8.290 nan 0.000 0.505 199 A N 0.294 123.101 122.820 -0.022 0.000 2.546 199 A HA 0.544 4.864 4.320 -0.000 0.000 0.243 199 A C 1.195 178.770 177.584 -0.014 0.000 1.063 199 A CA 1.194 53.220 52.037 -0.019 0.000 0.757 199 A CB 0.394 19.380 19.000 -0.024 0.000 0.991 199 A HN 0.357 nan 8.150 nan 0.000 0.503 200 Q N 0.927 120.725 119.800 -0.002 0.000 2.354 200 Q HA 0.288 4.628 4.340 -0.000 0.000 0.203 200 Q C -0.240 175.771 176.000 0.018 0.000 0.933 200 Q CA 0.965 56.771 55.803 0.005 0.000 0.901 200 Q CB 0.199 28.949 28.738 0.020 0.000 1.007 200 Q HN 0.788 nan 8.270 nan 0.000 0.495 201 I N 0.593 121.185 120.570 0.036 0.000 2.545 201 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 201 I C -0.921 175.210 176.117 0.024 0.000 1.040 201 I CA -0.976 60.365 61.300 0.067 0.000 1.068 201 I CB 2.059 40.148 38.000 0.150 0.000 1.251 201 I HN -0.104 nan 8.210 nan 0.000 0.424 202 I N 5.030 125.608 120.570 0.013 0.000 2.465 202 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 202 I C -0.329 175.778 176.117 -0.017 0.000 1.014 202 I CA -0.662 60.628 61.300 -0.016 0.000 1.093 202 I CB 1.830 39.809 38.000 -0.035 0.000 1.267 202 I HN 0.601 nan 8.210 nan 0.000 0.431 203 K N 4.314 124.686 120.400 -0.046 0.000 2.323 203 K HA 0.644 4.964 4.320 -0.000 0.000 0.259 203 K C -0.853 175.661 176.600 -0.145 0.000 0.947 203 K CA -0.137 56.102 56.287 -0.080 0.000 0.819 203 K CB 2.132 34.578 32.500 -0.090 0.000 1.109 203 K HN 0.770 nan 8.250 nan 0.000 0.429 204 T N 1.933 116.376 114.554 -0.185 0.000 2.669 204 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 204 T C -1.489 172.946 174.700 -0.442 0.000 1.019 204 T CA -0.487 61.434 62.100 -0.299 0.000 1.039 204 T CB 0.400 69.134 68.868 -0.222 0.000 1.374 204 T HN 0.410 nan 8.240 nan 0.000 0.523 205 Y N 0.307 120.338 120.300 -0.449 0.000 2.419 205 Y HA 0.569 5.119 4.550 -0.000 0.000 0.328 205 Y C -0.257 175.565 175.900 -0.131 0.000 1.162 205 Y CA -0.657 57.273 58.100 -0.284 0.000 1.174 205 Y CB 0.843 39.127 38.460 -0.293 0.000 1.228 205 Y HN 0.613 nan 8.280 nan 0.000 0.473 206 Y N 1.199 121.503 120.300 0.007 0.000 2.304 206 Y HA 0.538 5.088 4.550 -0.000 0.000 0.327 206 Y C -0.882 175.038 175.900 0.035 0.000 1.209 206 Y CA -0.696 57.298 58.100 -0.176 0.000 1.299 206 Y CB 0.659 38.904 38.460 -0.359 0.000 1.249 206 Y HN 0.339 nan 8.280 nan 0.000 0.519 207 V N 6.178 125.599 119.914 -0.822 0.000 2.735 207 V HA 0.179 4.299 4.120 -0.000 0.000 0.310 207 V C 0.607 176.278 176.094 -0.705 0.000 1.061 207 V CA -0.818 61.222 62.300 -0.434 0.000 0.913 207 V CB 1.905 33.743 31.823 0.026 0.000 1.005 207 V HN 0.881 nan 8.190 nan 0.000 0.428 208 E N 2.610 122.643 120.200 -0.278 0.000 2.070 208 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 208 E C 0.458 177.012 176.600 -0.076 0.000 1.004 208 E CA 1.470 57.800 56.400 -0.118 0.000 0.805 208 E CB 0.025 29.722 29.700 -0.006 0.000 0.744 208 E HN 0.764 nan 8.360 nan 0.000 0.451 209 K N -2.444 117.929 120.400 -0.045 0.000 2.468 209 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 209 K C 0.426 177.047 176.600 0.034 0.000 0.932 209 K CA -0.235 56.060 56.287 0.012 0.000 0.794 209 K CB 2.329 34.847 32.500 0.030 0.000 1.241 209 K HN 0.036 nan 8.250 nan 0.000 0.428 210 G N 1.749 110.586 108.800 0.062 0.000 2.179 210 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 210 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 210 G C 0.349 175.298 174.900 0.081 0.000 0.990 210 G CA 0.128 45.265 45.100 0.062 0.000 0.646 210 G HN 0.641 nan 8.290 nan 0.000 0.517 211 F N 1.667 121.585 119.950 -0.053 0.000 2.154 211 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 211 F C 2.387 178.193 175.800 0.010 0.000 1.087 211 F CA 2.653 60.630 58.000 -0.040 0.000 1.274 211 F CB -0.039 38.917 39.000 -0.074 0.000 1.009 211 F HN 0.408 nan 8.300 nan 0.000 0.485 212 E N -0.345 119.920 120.200 0.109 0.000 2.171 212 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 212 E C 2.202 178.748 176.600 -0.090 0.000 0.997 212 E CA 1.456 57.866 56.400 0.016 0.000 0.810 212 E CB -0.156 29.581 29.700 0.062 0.000 0.738 212 E HN 0.488 nan 8.360 nan 0.000 0.467 213 R N 0.091 120.543 120.500 -0.080 0.000 2.119 213 R HA 0.014 4.354 4.340 -0.000 0.000 0.222 213 R C 2.331 178.551 176.300 -0.133 0.000 1.088 213 R CA 0.618 56.671 56.100 -0.079 0.000 0.984 213 R CB -0.076 30.201 30.300 -0.037 0.000 0.884 213 R HN 0.170 nan 8.270 nan 0.000 0.447 214 I N 0.095 120.534 120.570 -0.219 0.000 2.142 214 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 214 I C 2.104 178.037 176.117 -0.307 0.000 1.078 214 I CA 1.286 62.420 61.300 -0.277 0.000 1.343 214 I CB -0.342 37.406 38.000 -0.420 0.000 1.046 214 I HN -0.027 nan 8.210 nan 0.000 0.405 215 V N 1.132 120.798 119.914 -0.413 0.000 2.295 215 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 215 V C 2.736 178.729 176.094 -0.168 0.000 1.049 215 V CA 2.074 64.202 62.300 -0.288 0.000 1.024 215 V CB -1.026 30.644 31.823 -0.255 0.000 0.648 215 V HN 0.507 nan 8.190 nan 0.000 0.447 216 A N 0.357 123.094 122.820 -0.138 0.000 1.972 216 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 216 A C 2.263 179.797 177.584 -0.084 0.000 1.169 216 A CA 1.845 53.827 52.037 -0.092 0.000 0.635 216 A CB -0.943 18.016 19.000 -0.068 0.000 0.810 216 A HN 0.571 nan 8.150 nan 0.000 0.446 217 G N -2.106 106.639 108.800 -0.093 0.000 2.813 217 G HA2 0.172 4.132 3.960 -0.000 0.000 0.209 217 G HA3 0.172 4.132 3.960 -0.000 0.000 0.209 217 G C 0.433 175.287 174.900 -0.077 0.000 1.150 217 G CA 0.719 45.774 45.100 -0.075 0.000 0.785 217 G HN 0.515 nan 8.290 nan 0.000 0.535 218 C N 1.484 120.728 119.300 -0.093 0.000 2.281 218 C HA 0.612 5.072 4.460 -0.000 0.000 0.325 218 C C -1.269 173.672 174.990 -0.081 0.000 1.282 218 C CA -2.039 56.926 59.018 -0.087 0.000 1.640 218 C CB 1.608 29.286 27.740 -0.104 0.000 2.288 218 C HN 0.177 nan 8.230 nan 0.000 0.507 219 P HA 0.027 nan 4.420 nan 0.000 0.241 219 P C 0.163 177.420 177.300 -0.072 0.000 1.191 219 P CA 0.867 63.930 63.100 -0.063 0.000 0.771 219 P CB -0.188 31.483 31.700 -0.049 0.000 0.929 220 V N -6.120 113.746 119.914 -0.079 0.000 3.158 220 V HA 0.719 4.839 4.120 -0.000 0.000 0.315 220 V C -2.987 173.035 176.094 -0.120 0.000 1.148 220 V CA -3.385 58.858 62.300 -0.094 0.000 1.042 220 V CB 1.041 32.823 31.823 -0.068 0.000 1.101 220 V HN -0.366 nan 8.190 nan 0.000 0.448 221 P HA 0.340 nan 4.420 nan 0.000 0.265 221 P C -0.670 176.578 177.300 -0.086 0.000 1.193 221 P CA 0.451 63.416 63.100 -0.225 0.000 0.765 221 P CB 0.218 31.597 31.700 -0.536 0.000 0.823 222 I N 2.899 123.438 120.570 -0.051 0.000 2.493 222 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 222 I C -0.281 175.882 176.117 0.076 0.000 0.998 222 I CA -0.911 60.391 61.300 0.004 0.000 1.137 222 I CB 1.947 39.928 38.000 -0.032 0.000 1.310 222 I HN -0.014 nan 8.210 nan 0.000 0.445 223 V N 6.444 126.404 119.914 0.076 0.000 2.656 223 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 223 V C -0.206 175.903 176.094 0.025 0.000 1.051 223 V CA -0.678 61.666 62.300 0.073 0.000 0.893 223 V CB 2.306 34.172 31.823 0.072 0.000 0.999 223 V HN 0.551 nan 8.190 nan 0.000 0.426 224 I N 2.093 122.672 120.570 0.016 0.000 2.428 224 I HA 0.910 5.080 4.170 -0.000 0.000 0.296 224 I C 0.334 176.397 176.117 -0.091 0.000 0.985 224 I CA -0.383 60.897 61.300 -0.034 0.000 1.260 224 I CB 1.628 39.615 38.000 -0.021 0.000 1.389 224 I HN 0.623 nan 8.210 nan 0.000 0.484 225 A N 4.224 126.930 122.820 -0.190 0.000 2.371 225 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 225 A C 1.308 178.883 177.584 -0.015 0.000 1.089 225 A CA 0.107 52.051 52.037 -0.154 0.000 0.794 225 A CB 0.577 19.352 19.000 -0.375 0.000 1.029 225 A HN 1.075 nan 8.150 nan 0.000 0.488 226 G N 0.914 109.732 108.800 0.030 0.000 2.440 226 G HA2 0.366 4.326 3.960 -0.000 0.000 0.218 226 G HA3 0.366 4.326 3.960 -0.000 0.000 0.218 226 G C 1.199 176.157 174.900 0.096 0.000 1.154 226 G CA 1.031 46.154 45.100 0.039 0.000 0.767 226 G HN 2.395 nan 8.290 nan 0.000 0.552 227 G N -0.310 108.600 108.800 0.184 0.000 2.782 227 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.228 227 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.228 227 G C 0.092 175.066 174.900 0.124 0.000 1.372 227 G CA 0.038 45.277 45.100 0.232 0.000 0.862 227 G HN 1.102 nan 8.290 nan 0.000 0.547 228 K N -0.107 120.353 120.400 0.100 0.000 2.397 228 K HA 0.441 4.761 4.320 -0.000 0.000 0.265 228 K C 0.520 177.126 176.600 0.011 0.000 0.982 228 K CA 0.205 56.523 56.287 0.052 0.000 0.931 228 K CB 0.488 33.015 32.500 0.045 0.000 0.943 228 K HN 0.585 nan 8.250 nan 0.000 0.501 229 K N 2.110 122.500 120.400 -0.016 0.000 2.511 229 K HA 0.037 4.357 4.320 -0.000 0.000 0.280 229 K C -0.938 175.648 176.600 -0.024 0.000 1.008 229 K CA 0.520 56.784 56.287 -0.039 0.000 1.050 229 K CB 0.008 32.484 32.500 -0.039 0.000 0.889 229 K HN 0.597 nan 8.250 nan 0.000 0.484 230 L N 5.758 126.960 121.223 -0.036 0.000 2.309 230 L HA 0.539 4.879 4.340 -0.000 0.000 0.261 230 L C -2.126 174.717 176.870 -0.045 0.000 1.021 230 L CA -2.849 51.971 54.840 -0.034 0.000 0.823 230 L CB 1.991 44.028 42.059 -0.037 0.000 1.366 230 L HN 0.563 nan 8.230 nan 0.000 0.423 231 P HA 0.010 nan 4.420 nan 0.000 0.264 231 P C -0.088 177.155 177.300 -0.096 0.000 1.183 231 P CA 0.110 63.179 63.100 -0.051 0.000 0.763 231 P CB 0.622 32.285 31.700 -0.063 0.000 0.807 232 E N 2.085 122.226 120.200 -0.098 0.000 2.114 232 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 232 E C 1.899 178.373 176.600 -0.210 0.000 1.008 232 E CA 1.418 57.700 56.400 -0.198 0.000 0.810 232 E CB -0.290 29.161 29.700 -0.415 0.000 0.739 232 E HN 0.360 nan 8.360 nan 0.000 0.456 233 R N 0.428 120.745 120.500 -0.306 0.000 2.092 233 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 233 R C 1.849 177.985 176.300 -0.273 0.000 1.119 233 R CA 1.321 57.123 56.100 -0.497 0.000 0.970 233 R CB 0.021 29.770 30.300 -0.918 0.000 0.864 233 R HN 0.299 nan 8.270 nan 0.000 0.440 234 E N -0.345 119.734 120.200 -0.201 0.000 2.072 234 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 234 E C 1.937 178.474 176.600 -0.106 0.000 0.982 234 E CA 0.861 57.182 56.400 -0.133 0.000 0.803 234 E CB -0.031 29.612 29.700 -0.096 0.000 0.755 234 E HN 0.339 nan 8.360 nan 0.000 0.453 235 A N 1.481 124.238 122.820 -0.106 0.000 1.908 235 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 235 A C 2.203 179.731 177.584 -0.092 0.000 1.181 235 A CA 1.176 53.158 52.037 -0.092 0.000 0.627 235 A CB -0.711 18.232 19.000 -0.094 0.000 0.818 235 A HN 0.135 nan 8.150 nan 0.000 0.445 236 L N -0.933 120.235 121.223 -0.091 0.000 2.083 236 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 236 L C 2.695 179.550 176.870 -0.026 0.000 1.083 236 L CA 1.220 56.031 54.840 -0.048 0.000 0.752 236 L CB -0.572 41.473 42.059 -0.023 0.000 0.899 236 L HN 0.359 nan 8.230 nan 0.000 0.433 237 E N 0.085 120.245 120.200 -0.066 0.000 2.085 237 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 237 E C 2.133 178.696 176.600 -0.061 0.000 0.994 237 E CA 1.469 57.840 56.400 -0.048 0.000 0.801 237 E CB -0.180 29.468 29.700 -0.087 0.000 0.743 237 E HN 0.445 nan 8.360 nan 0.000 0.453 238 M N -0.043 119.469 119.600 -0.147 0.000 2.080 238 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 238 M C 2.417 178.469 176.300 -0.415 0.000 1.068 238 M CA 1.591 56.689 55.300 -0.336 0.000 1.109 238 M CB -0.185 32.279 32.600 -0.227 0.000 1.342 238 M HN 0.180 nan 8.290 nan 0.000 0.405 239 C N -0.595 118.577 119.300 -0.215 0.000 2.413 239 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 239 C C 2.267 177.166 174.990 -0.151 0.000 1.236 239 C CA 0.921 59.830 59.018 -0.181 0.000 1.735 239 C CB -1.650 26.037 27.740 -0.088 0.000 2.031 239 C HN 0.888 nan 8.230 nan 0.000 0.474 240 W N 1.278 122.456 121.300 -0.204 0.000 2.335 240 W HA -0.190 4.470 4.660 -0.000 0.000 0.311 240 W C 2.546 178.961 176.519 -0.174 0.000 1.213 240 W CA 1.628 58.883 57.345 -0.150 0.000 1.274 240 W CB -0.323 29.074 29.460 -0.104 0.000 1.148 240 W HN 0.288 nan 8.180 nan 0.000 0.498 241 Q N 0.321 120.157 119.800 0.059 0.000 2.030 241 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 241 Q C 2.384 178.176 176.000 -0.347 0.000 0.986 241 Q CA 2.148 57.887 55.803 -0.107 0.000 0.843 241 Q CB -1.561 27.058 28.738 -0.198 0.000 0.904 241 Q HN 0.445 nan 8.270 nan 0.000 0.420 242 A N 1.374 123.843 122.820 -0.585 0.000 1.851 242 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 242 A C 2.125 179.588 177.584 -0.201 0.000 1.195 242 A CA 1.580 53.323 52.037 -0.490 0.000 0.622 242 A CB -0.677 17.999 19.000 -0.540 0.000 0.831 242 A HN 0.288 nan 8.150 nan 0.000 0.444 243 I N 0.386 120.791 120.570 -0.274 0.000 2.127 243 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 243 I C 2.210 178.136 176.117 -0.319 0.000 1.075 243 I CA 2.294 63.438 61.300 -0.259 0.000 1.334 243 I CB -1.634 36.181 38.000 -0.308 0.000 1.040 243 I HN 0.450 nan 8.210 nan 0.000 0.405 244 D N 0.616 120.676 120.400 -0.567 0.000 2.190 244 D HA -0.231 4.409 4.640 -0.000 0.000 0.200 244 D C 1.957 178.107 176.300 -0.250 0.000 0.992 244 D CA 1.308 54.944 54.000 -0.607 0.000 0.854 244 D CB 0.044 40.140 40.800 -1.173 0.000 0.936 244 D HN 0.427 nan 8.370 nan 0.000 0.462 245 Q N -1.629 118.112 119.800 -0.099 0.000 2.320 245 Q HA 0.308 4.648 4.340 -0.000 0.000 0.201 245 Q C 0.966 177.033 176.000 0.112 0.000 0.910 245 Q CA 0.415 56.269 55.803 0.083 0.000 0.946 245 Q CB 1.078 29.991 28.738 0.292 0.000 1.062 245 Q HN 0.366 nan 8.270 nan 0.000 0.503 246 G N 0.070 108.897 108.800 0.046 0.000 2.205 246 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.180 246 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.180 246 G C 0.228 175.150 174.900 0.037 0.000 1.004 246 G CA -0.312 44.797 45.100 0.015 0.000 0.670 246 G HN 0.447 nan 8.290 nan 0.000 0.496 247 A N 0.400 123.299 122.820 0.131 0.000 2.466 247 A HA 0.634 4.954 4.320 -0.000 0.000 0.238 247 A C 1.360 178.957 177.584 0.020 0.000 1.074 247 A CA 1.231 53.345 52.037 0.129 0.000 0.774 247 A CB 0.411 19.514 19.000 0.171 0.000 1.015 247 A HN 0.949 nan 8.150 nan 0.000 0.498 248 S N 0.237 115.956 115.700 0.031 0.000 2.597 248 S HA 0.490 4.960 4.470 -0.000 0.000 0.224 248 S C 0.649 175.327 174.600 0.130 0.000 0.955 248 S CA 0.484 58.704 58.200 0.033 0.000 0.933 248 S CB -0.409 62.758 63.200 -0.055 0.000 0.788 248 S HN 1.804 nan 8.310 nan 0.000 0.488 249 G N 0.686 109.519 108.800 0.055 0.000 2.369 249 G HA2 0.289 4.249 3.960 -0.000 0.000 0.293 249 G HA3 0.289 4.249 3.960 -0.000 0.000 0.293 249 G C -1.428 173.467 174.900 -0.009 0.000 1.301 249 G CA -0.291 44.809 45.100 0.000 0.000 0.913 249 G HN 0.731 nan 8.290 nan 0.000 0.540 250 V N -2.587 117.305 119.914 -0.036 0.000 2.914 250 V HA 0.892 5.012 4.120 -0.000 0.000 0.314 250 V C -1.214 174.869 176.094 -0.018 0.000 1.084 250 V CA -0.651 61.629 62.300 -0.033 0.000 0.963 250 V CB 2.317 34.110 31.823 -0.050 0.000 1.025 250 V HN 0.804 nan 8.190 nan 0.000 0.432 251 D N 4.115 124.506 120.400 -0.015 0.000 2.551 251 D HA 0.369 5.009 4.640 -0.000 0.000 0.294 251 D C 0.055 176.378 176.300 0.038 0.000 1.201 251 D CA -0.340 53.664 54.000 0.006 0.000 0.941 251 D CB 0.368 41.157 40.800 -0.020 0.000 0.995 251 D HN 0.579 nan 8.370 nan 0.000 0.502 252 M N 0.724 120.356 119.600 0.052 0.000 2.243 252 M HA 0.325 4.805 4.480 -0.000 0.000 0.341 252 M C 1.183 177.559 176.300 0.127 0.000 1.130 252 M CA 0.200 55.533 55.300 0.055 0.000 1.162 252 M CB 1.458 34.076 32.600 0.029 0.000 1.497 252 M HN 0.378 nan 8.290 nan 0.000 0.456 253 G N 2.447 111.290 108.800 0.071 0.000 2.465 253 G HA2 0.135 4.095 3.960 -0.000 0.000 0.178 253 G HA3 0.135 4.095 3.960 -0.000 0.000 0.178 253 G C 1.222 175.600 174.900 -0.871 0.000 1.591 253 G CA -0.248 44.897 45.100 0.075 0.000 0.689 253 G HN 0.638 nan 8.290 nan 0.000 0.708 254 R N 0.943 120.943 120.500 -0.833 0.000 2.081 254 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 254 R C 1.860 177.809 176.300 -0.585 0.000 1.131 254 R CA 1.262 56.755 56.100 -1.011 0.000 0.960 254 R CB -0.295 29.771 30.300 -0.390 0.000 0.856 254 R HN 0.214 nan 8.270 nan 0.000 0.436 255 N N 0.504 119.016 118.700 -0.313 0.000 2.635 255 N HA -0.068 4.672 4.740 -0.000 0.000 0.191 255 N C 1.334 176.748 175.510 -0.161 0.000 1.155 255 N CA 0.970 53.911 53.050 -0.183 0.000 0.927 255 N CB 0.227 38.648 38.487 -0.110 0.000 0.976 255 N HN 0.360 nan 8.380 nan 0.000 0.448 256 I N -0.872 119.561 120.570 -0.228 0.000 3.518 256 I HA -0.035 4.135 4.170 -0.000 0.000 0.260 256 I C 1.431 177.518 176.117 -0.050 0.000 1.148 256 I CA 0.126 61.373 61.300 -0.089 0.000 1.440 256 I CB -0.218 37.778 38.000 -0.007 0.000 1.485 256 I HN -0.099 nan 8.210 nan 0.000 0.456 257 F N 1.080 121.038 119.950 0.014 0.000 2.604 257 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 257 F C 1.870 177.653 175.800 -0.028 0.000 1.131 257 F CA 0.547 58.537 58.000 -0.017 0.000 1.457 257 F CB -1.055 37.928 39.000 -0.028 0.000 1.095 257 F HN 0.034 nan 8.300 nan 0.000 0.574 258 Q N 0.469 120.251 119.800 -0.030 0.000 2.280 258 Q HA 0.149 4.489 4.340 -0.000 0.000 0.201 258 Q C 0.678 176.680 176.000 0.003 0.000 0.890 258 Q CA -0.146 55.672 55.803 0.026 0.000 0.947 258 Q CB 0.310 29.022 28.738 -0.043 0.000 1.081 258 Q HN 0.397 nan 8.270 nan 0.000 0.502 259 S N 0.110 115.814 115.700 0.005 0.000 2.617 259 S HA 0.037 4.507 4.470 -0.000 0.000 0.269 259 S C 0.550 175.161 174.600 0.018 0.000 1.292 259 S CA -0.594 57.629 58.200 0.038 0.000 1.010 259 S CB 0.828 64.074 63.200 0.077 0.000 0.944 259 S HN 0.120 nan 8.310 nan 0.000 0.536 260 D N 0.750 121.147 120.400 -0.005 0.000 2.347 260 D HA 0.034 4.674 4.640 -0.000 0.000 0.215 260 D C -0.017 175.988 176.300 -0.492 0.000 0.976 260 D CA 0.964 54.826 54.000 -0.230 0.000 0.884 260 D CB -0.056 40.575 40.800 -0.281 0.000 0.915 260 D HN 0.575 nan 8.370 nan 0.000 0.526 261 H N -0.848 118.279 119.070 0.096 0.000 2.429 261 H HA 0.183 4.739 4.556 -0.000 0.000 0.231 261 H C -1.841 173.547 175.328 0.101 0.000 1.416 261 H CA -1.272 54.813 56.048 0.062 0.000 1.443 261 H CB 1.635 31.388 29.762 -0.016 0.000 1.591 261 H HN -0.051 nan 8.280 nan 0.000 0.507 262 P HA -0.178 nan 4.420 nan 0.000 0.213 262 P C 1.882 179.215 177.300 0.054 0.000 1.170 262 P CA 0.793 63.942 63.100 0.082 0.000 0.898 262 P CB 0.481 32.208 31.700 0.044 0.000 0.787 263 V N 0.243 120.147 119.914 -0.016 0.000 2.287 263 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 263 V C 2.515 178.549 176.094 -0.100 0.000 1.053 263 V CA 2.370 64.572 62.300 -0.163 0.000 1.027 263 V CB -1.863 29.794 31.823 -0.277 0.000 0.646 263 V HN 0.114 nan 8.190 nan 0.000 0.447 264 A N -0.373 122.449 122.820 0.004 0.000 1.883 264 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 264 A C 2.195 179.904 177.584 0.208 0.000 1.186 264 A CA 2.624 54.696 52.037 0.058 0.000 0.624 264 A CB -0.622 18.358 19.000 -0.034 0.000 0.822 264 A HN 0.488 nan 8.150 nan 0.000 0.444 265 M N -0.291 119.484 119.600 0.292 0.000 2.108 265 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 265 M C 2.097 178.451 176.300 0.090 0.000 1.066 265 M CA 1.962 57.369 55.300 0.178 0.000 1.107 265 M CB -0.628 32.032 32.600 0.101 0.000 1.356 265 M HN 0.452 nan 8.290 nan 0.000 0.406 266 M N -0.554 119.089 119.600 0.073 0.000 2.080 266 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 266 M C 2.076 178.428 176.300 0.086 0.000 1.068 266 M CA 1.874 57.218 55.300 0.073 0.000 1.109 266 M CB -0.656 31.988 32.600 0.073 0.000 1.342 266 M HN 0.240 nan 8.290 nan 0.000 0.405 267 K N 0.392 120.833 120.400 0.068 0.000 2.103 267 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 267 K C 2.136 178.804 176.600 0.113 0.000 1.048 267 K CA 1.488 57.829 56.287 0.090 0.000 0.930 267 K CB -0.322 32.209 32.500 0.053 0.000 0.716 267 K HN 0.309 nan 8.250 nan 0.000 0.444 268 A N 1.154 124.040 122.820 0.110 0.000 1.858 268 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 268 A C 2.414 180.056 177.584 0.097 0.000 1.190 268 A CA 1.594 53.699 52.037 0.112 0.000 0.617 268 A CB -0.827 18.242 19.000 0.114 0.000 0.827 268 A HN 0.068 nan 8.150 nan 0.000 0.443 269 V N 0.432 120.390 119.914 0.072 0.000 2.324 269 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 269 V C 2.737 178.868 176.094 0.062 0.000 1.060 269 V CA 2.204 64.533 62.300 0.049 0.000 1.042 269 V CB -0.937 30.906 31.823 0.032 0.000 0.650 269 V HN 0.583 nan 8.190 nan 0.000 0.450 270 Q N -0.171 119.695 119.800 0.109 0.000 2.061 270 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 270 Q C 2.515 178.606 176.000 0.152 0.000 0.984 270 Q CA 1.984 57.885 55.803 0.164 0.000 0.846 270 Q CB -0.597 28.265 28.738 0.206 0.000 0.902 270 Q HN 0.670 nan 8.270 nan 0.000 0.421 271 A N 0.651 123.590 122.820 0.197 0.000 1.883 271 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 271 A C 2.446 180.135 177.584 0.175 0.000 1.186 271 A CA 1.798 53.993 52.037 0.264 0.000 0.624 271 A CB -0.778 18.343 19.000 0.202 0.000 0.822 271 A HN 0.218 nan 8.150 nan 0.000 0.444 272 V N -0.738 119.246 119.914 0.116 0.000 2.358 272 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 272 V C 2.532 178.619 176.094 -0.012 0.000 1.047 272 V CA 1.919 64.279 62.300 0.099 0.000 1.035 272 V CB -0.625 31.260 31.823 0.104 0.000 0.658 272 V HN 0.371 nan 8.190 nan 0.000 0.452 273 V N -0.751 119.106 119.914 -0.094 0.000 2.346 273 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 273 V C 2.320 178.203 176.094 -0.352 0.000 1.037 273 V CA 1.793 63.942 62.300 -0.252 0.000 1.029 273 V CB -0.691 30.927 31.823 -0.342 0.000 0.663 273 V HN 0.592 nan 8.190 nan 0.000 0.454 274 H N -1.167 117.767 119.070 -0.226 0.000 2.497 274 H HA 0.126 4.682 4.556 -0.000 0.000 0.282 274 H C 1.359 176.453 175.328 -0.390 0.000 1.003 274 H CA 1.094 56.909 56.048 -0.389 0.000 1.307 274 H CB 0.274 29.654 29.762 -0.637 0.000 1.437 274 H HN 0.516 nan 8.280 nan 0.000 0.544 275 H N 0.087 119.237 119.070 0.133 0.000 2.674 275 H HA 0.132 4.688 4.556 -0.000 0.000 0.274 275 H C 0.250 175.624 175.328 0.078 0.000 1.121 275 H CA -0.338 55.769 56.048 0.097 0.000 1.132 275 H CB 0.414 30.234 29.762 0.096 0.000 1.606 275 H HN 0.138 nan 8.280 nan 0.000 0.558 276 N N 1.576 120.350 118.700 0.123 0.000 2.693 276 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 276 N C 0.055 175.684 175.510 0.199 0.000 1.119 276 N CA 0.707 53.827 53.050 0.116 0.000 0.717 276 N CB -0.616 37.928 38.487 0.095 0.000 1.071 276 N HN 0.473 nan 8.380 nan 0.000 0.555 277 E N 0.293 120.620 120.200 0.211 0.000 2.438 277 E HA 0.057 4.406 4.350 -0.000 0.000 0.261 277 E C 0.985 177.762 176.600 0.296 0.000 1.103 277 E CA 0.421 56.947 56.400 0.210 0.000 0.959 277 E CB 0.457 30.264 29.700 0.179 0.000 0.958 277 E HN 0.433 nan 8.360 nan 0.000 0.447 278 T N -2.004 112.650 114.554 0.166 0.000 2.874 278 T HA 0.460 4.810 4.350 -0.000 0.000 0.281 278 T C 1.216 175.881 174.700 -0.058 0.000 0.994 278 T CA -0.237 61.849 62.100 -0.023 0.000 1.015 278 T CB 1.445 70.229 68.868 -0.140 0.000 1.028 278 T HN 0.375 nan 8.240 nan 0.000 0.523 279 A N 1.231 123.888 122.820 -0.272 0.000 1.908 279 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 279 A C 1.982 179.542 177.584 -0.040 0.000 1.181 279 A CA 1.857 53.820 52.037 -0.123 0.000 0.627 279 A CB -1.044 17.827 19.000 -0.215 0.000 0.818 279 A HN 0.905 nan 8.150 nan 0.000 0.445 280 D N -0.702 119.651 120.400 -0.078 0.000 2.077 280 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 280 D C 2.174 178.517 176.300 0.072 0.000 0.986 280 D CA 0.872 54.878 54.000 0.010 0.000 0.829 280 D CB -0.397 40.382 40.800 -0.035 0.000 0.983 280 D HN 0.107 nan 8.370 nan 0.000 0.453 281 R N 0.829 121.348 120.500 0.031 0.000 2.113 281 R HA -0.125 4.215 4.340 -0.000 0.000 0.244 281 R C 2.158 178.502 176.300 0.074 0.000 1.142 281 R CA 1.439 57.567 56.100 0.046 0.000 0.953 281 R CB -1.088 29.237 30.300 0.041 0.000 0.860 281 R HN 0.212 nan 8.270 nan 0.000 0.438 282 A N -0.297 122.579 122.820 0.094 0.000 1.902 282 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 282 A C 2.123 179.797 177.584 0.150 0.000 1.181 282 A CA 1.442 53.549 52.037 0.116 0.000 0.623 282 A CB -0.853 18.220 19.000 0.121 0.000 0.818 282 A HN 0.450 nan 8.150 nan 0.000 0.443 283 Y N 1.021 121.342 120.300 0.035 0.000 2.256 283 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 283 Y C 2.124 178.097 175.900 0.120 0.000 1.155 283 Y CA 2.066 60.207 58.100 0.068 0.000 1.203 283 Y CB -0.263 38.206 38.460 0.014 0.000 0.980 283 Y HN 0.518 nan 8.280 nan 0.000 0.530 284 E N -0.589 119.621 120.200 0.017 0.000 2.152 284 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 284 E C 2.140 178.695 176.600 -0.075 0.000 0.983 284 E CA 0.616 56.974 56.400 -0.071 0.000 0.818 284 E CB -0.232 29.462 29.700 -0.010 0.000 0.758 284 E HN 0.336 nan 8.360 nan 0.000 0.467 285 L N 0.609 121.826 121.223 -0.010 0.000 2.131 285 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 285 L C 2.091 178.945 176.870 -0.025 0.000 1.092 285 L CA 1.776 56.613 54.840 -0.005 0.000 0.759 285 L CB -0.522 41.564 42.059 0.046 0.000 0.903 285 L HN 0.225 nan 8.230 nan 0.000 0.435 286 Y N 0.255 120.456 120.300 -0.166 0.000 2.286 286 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 286 Y C 2.355 178.064 175.900 -0.318 0.000 1.124 286 Y CA 1.362 59.335 58.100 -0.212 0.000 1.178 286 Y CB -0.157 38.188 38.460 -0.192 0.000 1.010 286 Y HN 0.107 nan 8.280 nan 0.000 0.536 287 L N 0.028 120.969 121.223 -0.470 0.000 2.291 287 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 287 L C 2.464 179.110 176.870 -0.374 0.000 1.120 287 L CA 1.169 55.700 54.840 -0.516 0.000 0.799 287 L CB -0.656 41.160 42.059 -0.404 0.000 0.925 287 L HN 0.332 nan 8.230 nan 0.000 0.446 288 S N -1.550 113.986 115.700 -0.273 0.000 2.461 288 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 288 S C 0.760 175.230 174.600 -0.217 0.000 1.005 288 S CA 0.110 58.192 58.200 -0.197 0.000 0.942 288 S CB 0.062 63.187 63.200 -0.125 0.000 0.776 288 S HN 0.366 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.026 120.200 -0.289 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.224 56.400 -0.294 0.000 0.976 289 E CB 0.000 29.581 29.700 -0.199 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440