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 1g65_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGVSTFSPE GRLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALREXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN ESXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE NAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.293 176.300 -0.011 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 10 R N -0.374 120.116 120.500 -0.017 0.000 2.919 10 R HA 0.712 5.052 4.340 -0.000 0.000 0.260 10 R C 0.556 176.856 176.300 0.000 0.000 1.067 10 R CA -0.795 55.305 56.100 -0.000 0.000 1.003 10 R CB 1.163 31.470 30.300 0.010 0.000 1.192 10 R HN 0.317 nan 8.270 nan 0.000 0.488 11 G N -0.414 108.392 108.800 0.011 0.000 2.716 11 G HA2 0.153 4.113 3.960 -0.000 0.000 0.251 11 G HA3 0.153 4.113 3.960 -0.000 0.000 0.251 11 G C 0.892 175.787 174.900 -0.009 0.000 1.224 11 G CA -0.253 44.846 45.100 -0.001 0.000 0.891 11 G HN 0.441 nan 8.290 nan 0.000 0.561 12 V N -2.327 117.569 119.914 -0.030 0.000 3.541 12 V HA 0.152 4.272 4.120 -0.000 0.000 0.267 12 V C 1.343 177.386 176.094 -0.085 0.000 1.213 12 V CA 1.217 63.488 62.300 -0.048 0.000 1.149 12 V CB 0.012 31.803 31.823 -0.053 0.000 0.822 12 V HN 0.590 nan 8.190 nan 0.000 0.462 13 S N 0.146 115.788 115.700 -0.097 0.000 2.581 13 S HA 0.313 4.783 4.470 -0.000 0.000 0.245 13 S C 0.386 174.846 174.600 -0.234 0.000 1.115 13 S CA -0.195 57.894 58.200 -0.185 0.000 1.093 13 S CB -0.337 62.770 63.200 -0.156 0.000 0.853 13 S HN 0.571 nan 8.310 nan 0.000 0.479 14 T N 1.684 116.164 114.554 -0.122 0.000 2.909 14 T HA 0.570 4.920 4.350 -0.000 0.000 0.289 14 T C -0.373 174.209 174.700 -0.196 0.000 1.005 14 T CA -0.304 61.774 62.100 -0.036 0.000 1.084 14 T CB 0.424 69.393 68.868 0.169 0.000 0.975 14 T HN 0.221 nan 8.240 nan 0.000 0.509 15 F N 1.775 121.654 119.950 -0.119 0.000 2.397 15 F HA 0.446 4.973 4.527 -0.000 0.000 0.331 15 F C 1.376 176.901 175.800 -0.458 0.000 1.090 15 F CA -0.676 57.151 58.000 -0.289 0.000 1.065 15 F CB 1.222 40.119 39.000 -0.172 0.000 1.184 15 F HN 0.685 nan 8.300 nan 0.000 0.499 16 S N 2.073 117.404 115.700 -0.615 0.000 2.645 16 S HA 0.336 4.805 4.470 -0.000 0.000 0.266 16 S C -2.099 172.418 174.600 -0.138 0.000 1.258 16 S CA -1.093 56.724 58.200 -0.638 0.000 0.990 16 S CB 1.188 63.930 63.200 -0.763 0.000 0.967 16 S HN 0.395 nan 8.310 nan 0.000 0.556 17 P HA 0.101 nan 4.420 nan 0.000 0.234 17 P C 0.332 177.621 177.300 -0.020 0.000 1.167 17 P CA 0.674 63.777 63.100 0.005 0.000 0.763 17 P CB 0.012 31.741 31.700 0.047 0.000 0.835 18 E N -1.215 118.964 120.200 -0.034 0.000 2.447 18 E HA 0.263 4.613 4.350 -0.000 0.000 0.195 18 E C 1.145 177.718 176.600 -0.045 0.000 1.028 18 E CA 0.446 56.830 56.400 -0.028 0.000 0.876 18 E CB -0.483 29.212 29.700 -0.009 0.000 0.885 18 E HN 0.066 nan 8.360 nan 0.000 0.500 19 G N 1.280 110.043 108.800 -0.060 0.000 2.325 19 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 19 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 19 G C -0.303 174.633 174.900 0.060 0.000 1.108 19 G CA -0.141 44.921 45.100 -0.063 0.000 0.881 19 G HN 0.090 nan 8.290 nan 0.000 0.494 20 R N -1.205 119.348 120.500 0.088 0.000 2.740 20 R HA 0.588 4.928 4.340 -0.000 0.000 0.273 20 R C -0.384 175.830 176.300 -0.143 0.000 0.998 20 R CA -1.093 55.025 56.100 0.030 0.000 0.900 20 R CB 1.512 31.779 30.300 -0.055 0.000 1.223 20 R HN 0.133 nan 8.270 nan 0.000 0.466 21 L N 2.879 123.969 121.223 -0.222 0.000 2.278 21 L HA 0.252 4.592 4.340 -0.000 0.000 0.287 21 L C 1.109 177.780 176.870 -0.331 0.000 1.072 21 L CA -0.142 54.452 54.840 -0.411 0.000 0.819 21 L CB 0.317 42.137 42.059 -0.398 0.000 1.176 21 L HN 0.651 nan 8.230 nan 0.000 0.435 22 F N 0.819 120.572 119.950 -0.329 0.000 2.032 22 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 22 F C 2.409 177.720 175.800 -0.816 0.000 1.125 22 F CA 1.389 59.030 58.000 -0.599 0.000 1.202 22 F CB -0.108 38.543 39.000 -0.581 0.000 0.958 22 F HN 0.623 nan 8.300 nan 0.000 0.491 23 Q N 0.122 119.727 119.800 -0.324 0.000 2.248 23 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 23 Q C 2.431 178.372 176.000 -0.098 0.000 0.984 23 Q CA 1.436 57.111 55.803 -0.214 0.000 0.875 23 Q CB -0.754 27.917 28.738 -0.112 0.000 0.910 23 Q HN 0.366 nan 8.270 nan 0.000 0.433 24 V N 1.336 121.185 119.914 -0.107 0.000 2.244 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 24 V C 2.269 178.382 176.094 0.033 0.000 1.042 24 V CA 1.693 63.974 62.300 -0.032 0.000 1.006 24 V CB -0.454 31.341 31.823 -0.048 0.000 0.641 24 V HN 0.265 nan 8.190 nan 0.000 0.446 25 E N -0.222 119.992 120.200 0.023 0.000 2.049 25 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 25 E C 2.214 178.978 176.600 0.275 0.000 1.007 25 E CA 1.678 58.159 56.400 0.135 0.000 0.809 25 E CB -0.617 29.179 29.700 0.160 0.000 0.749 25 E HN 0.649 nan 8.360 nan 0.000 0.450 26 Y N 1.697 122.047 120.300 0.084 0.000 2.128 26 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 26 Y C 2.828 178.760 175.900 0.053 0.000 1.154 26 Y CA 1.123 59.263 58.100 0.066 0.000 1.149 26 Y CB -1.551 36.944 38.460 0.059 0.000 0.976 26 Y HN 0.103 nan 8.280 nan 0.000 0.505 27 S N 0.052 115.878 115.700 0.210 0.000 2.370 27 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 27 S C 2.048 176.724 174.600 0.127 0.000 1.033 27 S CA 1.368 59.652 58.200 0.139 0.000 1.011 27 S CB -1.026 62.238 63.200 0.105 0.000 0.852 27 S HN 0.240 nan 8.310 nan 0.000 0.457 28 L N 1.912 123.213 121.223 0.130 0.000 2.127 28 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 28 L C 2.798 179.732 176.870 0.107 0.000 1.089 28 L CA 1.609 56.520 54.840 0.118 0.000 0.757 28 L CB -0.858 41.272 42.059 0.117 0.000 0.899 28 L HN 0.294 nan 8.230 nan 0.000 0.434 29 E N -0.803 119.465 120.200 0.114 0.000 2.072 29 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 29 E C 2.308 178.944 176.600 0.060 0.000 0.982 29 E CA 1.202 57.649 56.400 0.078 0.000 0.803 29 E CB -0.288 29.448 29.700 0.060 0.000 0.755 29 E HN 0.448 nan 8.360 nan 0.000 0.453 30 A N 1.050 123.911 122.820 0.069 0.000 2.019 30 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 30 A C 2.258 179.875 177.584 0.056 0.000 1.164 30 A CA 0.924 52.994 52.037 0.055 0.000 0.644 30 A CB -0.606 18.432 19.000 0.064 0.000 0.805 30 A HN 0.185 nan 8.150 nan 0.000 0.449 31 I N -0.766 119.845 120.570 0.070 0.000 2.546 31 I HA -0.205 3.965 4.170 -0.000 0.000 0.255 31 I C 2.122 178.270 176.117 0.053 0.000 1.163 31 I CA 1.104 62.445 61.300 0.070 0.000 1.457 31 I CB -0.160 37.896 38.000 0.094 0.000 1.092 31 I HN 0.271 nan 8.210 nan 0.000 0.434 32 K N 0.841 121.269 120.400 0.048 0.000 2.362 32 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 32 K C 1.533 178.145 176.600 0.020 0.000 1.046 32 K CA 0.987 57.293 56.287 0.031 0.000 0.952 32 K CB -0.037 32.481 32.500 0.030 0.000 0.753 32 K HN 0.391 nan 8.250 nan 0.000 0.466 33 L N -0.347 120.890 121.223 0.022 0.000 2.592 33 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 33 L C 1.123 178.002 176.870 0.015 0.000 1.127 33 L CA -0.586 54.263 54.840 0.015 0.000 0.884 33 L CB -0.248 41.820 42.059 0.015 0.000 1.065 33 L HN -0.026 nan 8.230 nan 0.000 0.457 34 G N -0.058 108.753 108.800 0.019 0.000 2.528 34 G HA2 0.359 4.319 3.960 -0.000 0.000 0.289 34 G HA3 0.359 4.319 3.960 -0.000 0.000 0.289 34 G C -0.115 174.790 174.900 0.008 0.000 1.192 34 G CA -0.328 44.782 45.100 0.017 0.000 0.921 34 G HN 0.122 nan 8.290 nan 0.000 0.512 35 S N -0.324 115.379 115.700 0.006 0.000 2.568 35 S HA 0.251 4.721 4.470 -0.000 0.000 0.282 35 S C 0.764 175.361 174.600 -0.006 0.000 1.338 35 S CA -0.304 57.895 58.200 -0.000 0.000 1.045 35 S CB 0.740 63.941 63.200 0.002 0.000 0.873 35 S HN 0.691 nan 8.310 nan 0.000 0.516 36 T N 2.281 116.826 114.554 -0.014 0.000 2.926 36 T HA 0.487 4.837 4.350 -0.000 0.000 0.307 36 T C 0.109 174.794 174.700 -0.026 0.000 1.059 36 T CA -0.393 61.691 62.100 -0.026 0.000 1.122 36 T CB 0.535 69.384 68.868 -0.033 0.000 0.972 36 T HN 0.792 nan 8.240 nan 0.000 0.545 37 A N 2.595 125.394 122.820 -0.036 0.000 2.427 37 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 37 A C -0.885 176.665 177.584 -0.057 0.000 1.036 37 A CA -0.823 51.195 52.037 -0.032 0.000 0.701 37 A CB 1.023 20.016 19.000 -0.013 0.000 1.250 37 A HN 0.806 nan 8.150 nan 0.000 0.412 38 I N 1.250 121.786 120.570 -0.056 0.000 2.686 38 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 38 I C 0.328 176.411 176.117 -0.057 0.000 1.114 38 I CA -0.696 60.560 61.300 -0.075 0.000 1.038 38 I CB 2.815 40.770 38.000 -0.074 0.000 1.238 38 I HN 0.783 nan 8.210 nan 0.000 0.420 39 G N 6.077 114.840 108.800 -0.060 0.000 2.662 39 G HA2 0.812 4.772 3.960 -0.000 0.000 0.302 39 G HA3 0.812 4.772 3.960 -0.000 0.000 0.302 39 G C -1.264 173.614 174.900 -0.036 0.000 1.389 39 G CA -0.391 44.691 45.100 -0.030 0.000 0.998 39 G HN 0.455 nan 8.290 nan 0.000 0.502 40 I N 1.038 121.591 120.570 -0.029 0.000 2.582 40 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 40 I C 0.030 176.137 176.117 -0.016 0.000 1.066 40 I CA -1.143 60.141 61.300 -0.028 0.000 1.053 40 I CB 2.521 40.497 38.000 -0.040 0.000 1.241 40 I HN 0.582 nan 8.210 nan 0.000 0.421 41 A N 3.885 126.702 122.820 -0.005 0.000 2.291 41 A HA 0.757 5.077 4.320 -0.000 0.000 0.311 41 A C -0.127 177.443 177.584 -0.023 0.000 1.224 41 A CA -0.457 51.580 52.037 0.000 0.000 0.821 41 A CB 0.962 19.985 19.000 0.039 0.000 1.172 41 A HN 0.768 nan 8.150 nan 0.000 0.494 42 T N -0.679 113.822 114.554 -0.089 0.000 2.927 42 T HA 0.446 4.796 4.350 -0.000 0.000 0.286 42 T C 0.452 175.044 174.700 -0.179 0.000 1.040 42 T CA -0.681 61.357 62.100 -0.103 0.000 1.010 42 T CB 1.130 69.930 68.868 -0.112 0.000 1.177 42 T HN 0.440 nan 8.240 nan 0.000 0.546 43 K N 0.133 120.476 120.400 -0.095 0.000 2.611 43 K HA 0.091 4.410 4.320 -0.000 0.000 0.193 43 K C 0.921 177.419 176.600 -0.170 0.000 1.026 43 K CA 0.628 56.892 56.287 -0.039 0.000 1.063 43 K CB 0.038 32.562 32.500 0.041 0.000 0.839 43 K HN 0.633 nan 8.250 nan 0.000 0.505 44 E N -0.441 119.535 120.200 -0.374 0.000 2.641 44 E HA 0.142 4.491 4.350 -0.000 0.000 0.224 44 E C 0.257 176.496 176.600 -0.602 0.000 0.951 44 E CA -0.347 55.847 56.400 -0.343 0.000 1.102 44 E CB 1.397 31.003 29.700 -0.157 0.000 1.091 44 E HN 0.314 nan 8.360 nan 0.000 0.507 45 G N 0.089 108.263 108.800 -1.043 0.000 2.362 45 G HA2 0.121 4.081 3.960 -0.000 0.000 0.288 45 G HA3 0.121 4.081 3.960 -0.000 0.000 0.288 45 G C -1.704 172.985 174.900 -0.352 0.000 1.305 45 G CA -0.814 43.810 45.100 -0.792 0.000 0.910 45 G HN -0.036 nan 8.290 nan 0.000 0.518 46 V N -0.013 119.859 119.914 -0.070 0.000 2.577 46 V HA 0.641 4.761 4.120 -0.000 0.000 0.303 46 V C 0.063 176.159 176.094 0.003 0.000 1.042 46 V CA -0.712 61.595 62.300 0.011 0.000 0.872 46 V CB 1.547 33.446 31.823 0.126 0.000 0.998 46 V HN 0.881 nan 8.190 nan 0.000 0.423 47 V N 5.630 125.522 119.914 -0.035 0.000 2.532 47 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 47 V C -0.598 175.462 176.094 -0.057 0.000 1.041 47 V CA -0.660 61.587 62.300 -0.087 0.000 0.926 47 V CB 1.697 33.454 31.823 -0.110 0.000 0.992 47 V HN 0.586 nan 8.190 nan 0.000 0.457 48 L N 3.468 124.642 121.223 -0.081 0.000 2.441 48 L HA 0.853 5.193 4.340 -0.000 0.000 0.270 48 L C 0.168 176.989 176.870 -0.083 0.000 0.973 48 L CA 0.250 55.073 54.840 -0.028 0.000 0.842 48 L CB 1.670 43.773 42.059 0.073 0.000 1.239 48 L HN 0.835 nan 8.230 nan 0.000 0.406 49 G N 2.508 111.267 108.800 -0.069 0.000 2.563 49 G HA2 0.748 4.708 3.960 -0.000 0.000 0.302 49 G HA3 0.748 4.708 3.960 -0.000 0.000 0.302 49 G C -1.503 173.372 174.900 -0.042 0.000 1.301 49 G CA -0.448 44.606 45.100 -0.077 0.000 0.965 49 G HN 0.715 nan 8.290 nan 0.000 0.480 50 V N -1.535 118.359 119.914 -0.033 0.000 3.159 50 V HA 0.792 4.912 4.120 -0.000 0.000 0.308 50 V C -0.750 175.334 176.094 -0.016 0.000 1.190 50 V CA -1.181 61.108 62.300 -0.018 0.000 1.037 50 V CB 2.008 33.829 31.823 -0.003 0.000 1.060 50 V HN 0.872 nan 8.190 nan 0.000 0.437 51 E N 1.385 121.578 120.200 -0.012 0.000 2.115 51 E HA 0.367 4.717 4.350 -0.000 0.000 0.282 51 E C 0.184 176.783 176.600 -0.002 0.000 0.987 51 E CA -0.638 55.757 56.400 -0.009 0.000 0.797 51 E CB 1.839 31.533 29.700 -0.011 0.000 1.086 51 E HN 0.707 nan 8.360 nan 0.000 0.397 52 K N 2.703 123.103 120.400 0.000 0.000 1.991 52 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 52 K C 0.416 177.019 176.600 0.004 0.000 1.049 52 K CA 1.435 57.724 56.287 0.005 0.000 0.932 52 K CB -0.155 32.349 32.500 0.006 0.000 0.717 52 K HN 0.680 nan 8.250 nan 0.000 0.441 53 R N -0.643 119.858 120.500 0.003 0.000 3.125 53 R HA -0.171 4.169 4.340 -0.000 0.000 0.258 53 R C -1.308 174.995 176.300 0.004 0.000 0.968 53 R CA 0.142 56.243 56.100 0.003 0.000 0.656 53 R CB -1.774 28.527 30.300 0.002 0.000 1.251 53 R HN 0.303 nan 8.270 nan 0.000 0.428 54 A N 1.584 124.406 122.820 0.004 0.000 2.477 54 A HA 0.232 4.551 4.320 -0.000 0.000 0.246 54 A C 1.418 179.004 177.584 0.004 0.000 1.078 54 A CA 0.491 52.532 52.037 0.005 0.000 0.770 54 A CB 0.485 19.488 19.000 0.005 0.000 1.011 54 A HN 0.667 nan 8.150 nan 0.000 0.494 55 T N -0.920 113.637 114.554 0.005 0.000 3.235 55 T HA 0.432 4.782 4.350 -0.000 0.000 0.251 55 T C 0.324 175.027 174.700 0.004 0.000 1.060 55 T CA 0.395 62.498 62.100 0.004 0.000 0.949 55 T CB -0.547 68.324 68.868 0.005 0.000 1.020 55 T HN 1.338 nan 8.240 nan 0.000 0.564 56 S N 0.934 116.636 115.700 0.004 0.000 2.622 56 S HA 0.418 4.888 4.470 -0.000 0.000 0.275 56 S C -2.612 171.990 174.600 0.004 0.000 1.112 56 S CA -0.839 57.363 58.200 0.004 0.000 0.837 56 S CB 1.511 64.713 63.200 0.004 0.000 1.082 56 S HN -0.016 nan 8.310 nan 0.000 0.456 57 P HA 0.211 nan 4.420 nan 0.000 0.240 57 P C 1.184 178.486 177.300 0.004 0.000 1.190 57 P CA 0.297 63.399 63.100 0.003 0.000 0.781 57 P CB 0.076 31.777 31.700 0.003 0.000 0.931 58 L N -0.879 120.347 121.223 0.004 0.000 2.446 58 L HA 0.109 4.448 4.340 -0.000 0.000 0.219 58 L C 1.439 178.312 176.870 0.006 0.000 1.116 58 L CA -0.119 54.723 54.840 0.005 0.000 0.844 58 L CB -0.146 41.915 42.059 0.004 0.000 0.970 58 L HN 0.043 nan 8.230 nan 0.000 0.457 59 L N 1.950 123.176 121.223 0.006 0.000 2.453 59 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 59 L C 0.207 177.082 176.870 0.007 0.000 1.182 59 L CA 0.497 55.341 54.840 0.007 0.000 0.858 59 L CB 0.653 42.716 42.059 0.007 0.000 1.120 59 L HN 0.255 nan 8.230 nan 0.000 0.474 60 E N 3.432 123.637 120.200 0.008 0.000 1.814 60 E HA 0.012 4.362 4.350 -0.000 0.000 0.264 60 E C 1.407 178.014 176.600 0.011 0.000 1.179 60 E CA 0.165 56.571 56.400 0.009 0.000 0.972 60 E CB 0.357 30.063 29.700 0.010 0.000 1.077 60 E HN 0.765 nan 8.360 nan 0.000 0.417 61 S N 3.024 118.730 115.700 0.010 0.000 2.434 61 S HA -0.331 4.139 4.470 -0.000 0.000 0.250 61 S C 1.438 176.046 174.600 0.013 0.000 1.102 61 S CA 2.132 60.339 58.200 0.011 0.000 1.104 61 S CB -0.462 62.744 63.200 0.010 0.000 0.957 61 S HN 0.617 nan 8.310 nan 0.000 0.456 62 D N 2.029 122.437 120.400 0.014 0.000 2.378 62 D HA -0.031 4.608 4.640 -0.000 0.000 0.222 62 D C 1.538 177.850 176.300 0.020 0.000 0.980 62 D CA 0.923 54.934 54.000 0.018 0.000 0.907 62 D CB -0.711 40.100 40.800 0.018 0.000 0.899 62 D HN 0.666 nan 8.370 nan 0.000 0.527 63 S N -0.254 115.457 115.700 0.017 0.000 2.685 63 S HA 0.196 4.666 4.470 -0.000 0.000 0.240 63 S C 0.309 174.920 174.600 0.019 0.000 0.967 63 S CA -0.834 57.377 58.200 0.018 0.000 1.009 63 S CB -0.917 62.293 63.200 0.016 0.000 0.776 63 S HN 0.229 nan 8.310 nan 0.000 0.467 64 I N 2.020 122.602 120.570 0.019 0.000 2.359 64 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 64 I C -0.330 175.801 176.117 0.024 0.000 1.018 64 I CA -0.314 60.997 61.300 0.019 0.000 1.173 64 I CB 1.390 39.400 38.000 0.016 0.000 1.326 64 I HN 0.255 nan 8.210 nan 0.000 0.462 65 E N 6.884 127.099 120.200 0.025 0.000 2.028 65 E HA 0.222 4.571 4.350 -0.000 0.000 0.266 65 E C -0.019 176.598 176.600 0.028 0.000 0.962 65 E CA -0.172 56.247 56.400 0.032 0.000 0.784 65 E CB 0.994 30.712 29.700 0.031 0.000 1.114 65 E HN 0.487 nan 8.360 nan 0.000 0.414 66 K N 1.886 122.306 120.400 0.033 0.000 2.402 66 K HA 0.303 4.623 4.320 -0.000 0.000 0.204 66 K C 0.156 176.780 176.600 0.040 0.000 1.056 66 K CA 0.143 56.446 56.287 0.027 0.000 1.069 66 K CB 0.937 33.449 32.500 0.020 0.000 0.888 66 K HN 0.351 nan 8.250 nan 0.000 0.546 67 I N 2.280 122.892 120.570 0.069 0.000 2.447 67 I HA 0.237 4.406 4.170 -0.000 0.000 0.287 67 I C -0.567 175.641 176.117 0.151 0.000 1.023 67 I CA -1.219 60.158 61.300 0.128 0.000 1.083 67 I CB 1.860 39.969 38.000 0.182 0.000 1.245 67 I HN -0.266 nan 8.210 nan 0.000 0.434 68 V N 1.834 121.783 119.914 0.057 0.000 3.001 68 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 68 V C -0.520 175.376 176.094 -0.329 0.000 1.099 68 V CA -0.797 61.492 62.300 -0.018 0.000 0.989 68 V CB 2.047 33.839 31.823 -0.050 0.000 1.040 68 V HN 0.816 nan 8.190 nan 0.000 0.434 69 E N 1.248 121.289 120.200 -0.266 0.000 2.200 69 E HA 0.472 4.822 4.350 -0.000 0.000 0.283 69 E C -0.047 176.379 176.600 -0.290 0.000 1.015 69 E CA -0.442 55.658 56.400 -0.499 0.000 0.819 69 E CB 1.652 31.329 29.700 -0.039 0.000 1.081 69 E HN 0.764 nan 8.360 nan 0.000 0.397 70 I N 2.813 123.179 120.570 -0.340 0.000 2.512 70 I HA 0.096 4.266 4.170 -0.000 0.000 0.247 70 I C 0.659 176.705 176.117 -0.119 0.000 1.094 70 I CA 0.380 61.561 61.300 -0.198 0.000 1.427 70 I CB 0.340 38.210 38.000 -0.217 0.000 1.149 70 I HN 0.554 nan 8.210 nan 0.000 0.438 71 D N -1.716 118.613 120.400 -0.117 0.000 2.626 71 D HA 0.245 4.885 4.640 -0.000 0.000 0.278 71 D C 0.670 177.033 176.300 0.105 0.000 1.211 71 D CA -0.631 53.388 54.000 0.031 0.000 0.903 71 D CB 1.390 42.267 40.800 0.128 0.000 1.408 71 D HN -0.232 nan 8.370 nan 0.000 0.454 72 R N -0.577 120.046 120.500 0.204 0.000 2.139 72 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 72 R C 1.041 177.520 176.300 0.299 0.000 1.145 72 R CA 1.478 57.716 56.100 0.229 0.000 0.976 72 R CB -0.230 30.178 30.300 0.180 0.000 0.866 72 R HN 0.521 nan 8.270 nan 0.000 0.449 73 H N -1.910 117.220 119.070 0.101 0.000 2.505 73 H HA 0.332 4.888 4.556 -0.000 0.000 0.286 73 H C -0.167 175.228 175.328 0.112 0.000 1.072 73 H CA -0.292 55.832 56.048 0.128 0.000 1.141 73 H CB -0.118 29.707 29.762 0.106 0.000 1.550 73 H HN 0.059 nan 8.280 nan 0.000 0.547 74 I N 0.674 121.134 120.570 -0.184 0.000 2.610 74 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 74 I C -0.291 175.588 176.117 -0.395 0.000 1.163 74 I CA -0.879 60.253 61.300 -0.280 0.000 1.044 74 I CB 2.501 40.238 38.000 -0.438 0.000 1.251 74 I HN 0.274 nan 8.210 nan 0.000 0.424 75 G N 3.556 112.091 108.800 -0.442 0.000 2.569 75 G HA2 0.746 4.706 3.960 -0.000 0.000 0.300 75 G HA3 0.746 4.706 3.960 -0.000 0.000 0.300 75 G C -1.482 173.176 174.900 -0.403 0.000 1.269 75 G CA -0.670 43.775 45.100 -1.093 0.000 0.959 75 G HN 0.827 nan 8.290 nan 0.000 0.478 76 C N -0.462 118.633 119.300 -0.343 0.000 3.082 76 C HA 0.921 5.381 4.460 -0.000 0.000 0.324 76 C C -0.183 174.793 174.990 -0.024 0.000 1.210 76 C CA -0.134 58.821 59.018 -0.105 0.000 1.366 76 C CB 0.833 28.506 27.740 -0.112 0.000 1.756 76 C HN 1.552 nan 8.230 nan 0.000 0.485 77 A N 5.523 128.359 122.820 0.026 0.000 2.350 77 A HA 0.915 5.235 4.320 -0.000 0.000 0.324 77 A C -0.392 177.209 177.584 0.027 0.000 1.118 77 A CA -0.579 51.480 52.037 0.037 0.000 0.783 77 A CB 1.226 20.255 19.000 0.048 0.000 1.236 77 A HN 1.599 nan 8.150 nan 0.000 0.457 78 M N 0.384 119.995 119.600 0.018 0.000 2.664 78 M HA 0.844 5.324 4.480 -0.000 0.000 0.314 78 M C -0.527 175.786 176.300 0.023 0.000 1.200 78 M CA -0.533 54.776 55.300 0.016 0.000 0.916 78 M CB 2.116 34.713 32.600 -0.004 0.000 1.717 78 M HN 0.577 nan 8.290 nan 0.000 0.470 79 S N 0.572 116.291 115.700 0.032 0.000 2.689 79 S HA 0.828 5.298 4.470 -0.000 0.000 0.274 79 S C -0.532 174.093 174.600 0.041 0.000 1.176 79 S CA 0.498 58.717 58.200 0.032 0.000 1.014 79 S CB 1.128 64.347 63.200 0.031 0.000 1.071 79 S HN 1.553 nan 8.310 nan 0.000 0.478 80 G N 3.147 111.967 108.800 0.035 0.000 2.247 80 G HA2 0.040 4.000 3.960 -0.000 0.000 0.229 80 G HA3 0.040 4.000 3.960 -0.000 0.000 0.229 80 G C -1.466 173.457 174.900 0.038 0.000 1.345 80 G CA -0.788 44.338 45.100 0.043 0.000 1.100 80 G HN 0.858 nan 8.290 nan 0.000 0.473 81 L N 2.587 123.839 121.223 0.048 0.000 2.505 81 L HA 0.207 4.547 4.340 -0.000 0.000 0.279 81 L C 2.392 179.286 176.870 0.040 0.000 1.211 81 L CA 0.508 55.375 54.840 0.046 0.000 1.059 81 L CB 0.234 42.329 42.059 0.060 0.000 1.340 81 L HN 0.884 nan 8.230 nan 0.000 0.447 82 T N -1.838 112.732 114.554 0.027 0.000 2.946 82 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 82 T C 1.781 176.489 174.700 0.014 0.000 1.104 82 T CA 1.011 63.120 62.100 0.016 0.000 1.114 82 T CB 0.082 68.957 68.868 0.012 0.000 0.867 82 T HN 0.592 nan 8.240 nan 0.000 0.513 83 A N 2.094 124.930 122.820 0.026 0.000 1.930 83 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 83 A C 2.061 179.668 177.584 0.039 0.000 1.175 83 A CA 1.513 53.567 52.037 0.029 0.000 0.627 83 A CB -0.795 18.226 19.000 0.034 0.000 0.815 83 A HN 0.469 nan 8.150 nan 0.000 0.443 84 D N 0.104 120.541 120.400 0.061 0.000 2.265 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 84 D C 1.924 178.226 176.300 0.003 0.000 0.977 84 D CA 1.227 55.296 54.000 0.114 0.000 0.871 84 D CB -0.156 40.757 40.800 0.188 0.000 0.925 84 D HN 0.465 nan 8.370 nan 0.000 0.485 85 A N 0.335 123.124 122.820 -0.053 0.000 2.067 85 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 85 A C 2.021 179.539 177.584 -0.110 0.000 1.156 85 A CA 0.467 52.422 52.037 -0.137 0.000 0.683 85 A CB -0.021 18.921 19.000 -0.096 0.000 0.808 85 A HN -0.030 nan 8.150 nan 0.000 0.455 86 R N 1.147 121.620 120.500 -0.044 0.000 2.103 86 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 86 R C 2.510 178.795 176.300 -0.025 0.000 1.132 86 R CA 2.013 58.099 56.100 -0.024 0.000 0.925 86 R CB -1.669 28.634 30.300 0.004 0.000 0.842 86 R HN 0.695 nan 8.270 nan 0.000 0.430 87 S N 0.350 116.051 115.700 0.002 0.000 2.440 87 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 87 S C 2.076 176.664 174.600 -0.020 0.000 1.010 87 S CA 1.361 59.580 58.200 0.032 0.000 0.972 87 S CB -0.279 62.987 63.200 0.111 0.000 0.774 87 S HN 0.249 nan 8.310 nan 0.000 0.501 88 M N 0.311 119.816 119.600 -0.159 0.000 2.287 88 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 88 M C 1.791 178.018 176.300 -0.122 0.000 1.079 88 M CA 0.820 55.969 55.300 -0.252 0.000 1.146 88 M CB -0.321 31.980 32.600 -0.498 0.000 1.374 88 M HN 0.250 nan 8.290 nan 0.000 0.435 89 I N 0.633 121.143 120.570 -0.101 0.000 2.142 89 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 89 I C 2.392 178.493 176.117 -0.028 0.000 1.078 89 I CA 1.679 62.937 61.300 -0.070 0.000 1.343 89 I CB -1.393 36.568 38.000 -0.064 0.000 1.046 89 I HN 0.299 nan 8.210 nan 0.000 0.405 90 E N 0.847 121.043 120.200 -0.006 0.000 2.065 90 E HA -0.324 4.026 4.350 -0.000 0.000 0.201 90 E C 2.335 178.957 176.600 0.037 0.000 1.016 90 E CA 2.183 58.591 56.400 0.013 0.000 0.818 90 E CB -0.535 29.180 29.700 0.025 0.000 0.749 90 E HN 0.621 nan 8.360 nan 0.000 0.453 91 H N -0.871 118.170 119.070 -0.049 0.000 2.352 91 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 91 H C 1.822 177.108 175.328 -0.071 0.000 1.097 91 H CA 2.035 58.054 56.048 -0.050 0.000 1.311 91 H CB -0.252 29.484 29.762 -0.043 0.000 1.377 91 H HN 0.261 nan 8.280 nan 0.000 0.504 92 A N 0.899 123.801 122.820 0.137 0.000 1.933 92 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 92 A C 2.422 179.975 177.584 -0.051 0.000 1.175 92 A CA 1.438 53.497 52.037 0.037 0.000 0.628 92 A CB -0.430 18.551 19.000 -0.031 0.000 0.814 92 A HN 0.491 nan 8.150 nan 0.000 0.444 93 R N -0.959 119.513 120.500 -0.048 0.000 2.070 93 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 93 R C 2.314 178.581 176.300 -0.054 0.000 1.138 93 R CA 1.895 57.966 56.100 -0.048 0.000 0.936 93 R CB -0.994 29.286 30.300 -0.034 0.000 0.839 93 R HN 0.477 nan 8.270 nan 0.000 0.429 94 T N 1.032 115.541 114.554 -0.075 0.000 2.737 94 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 94 T C 1.885 176.500 174.700 -0.141 0.000 1.040 94 T CA 1.514 63.554 62.100 -0.099 0.000 1.142 94 T CB -0.252 68.545 68.868 -0.119 0.000 0.861 94 T HN 0.416 nan 8.240 nan 0.000 0.456 95 A N 0.955 123.653 122.820 -0.204 0.000 1.969 95 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 95 A C 2.554 180.091 177.584 -0.078 0.000 1.169 95 A CA 1.620 53.538 52.037 -0.198 0.000 0.635 95 A CB -0.806 18.051 19.000 -0.238 0.000 0.810 95 A HN 0.513 nan 8.150 nan 0.000 0.445 96 A N -0.722 122.068 122.820 -0.049 0.000 1.855 96 A HA 0.126 4.446 4.320 -0.000 0.000 0.213 96 A C 2.203 179.828 177.584 0.068 0.000 1.195 96 A CA 1.413 53.460 52.037 0.016 0.000 0.610 96 A CB -0.919 18.091 19.000 0.017 0.000 0.837 96 A HN 0.292 nan 8.150 nan 0.000 0.444 97 V N -0.076 119.859 119.914 0.035 0.000 2.255 97 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 97 V C 2.774 178.900 176.094 0.053 0.000 1.051 97 V CA 2.623 64.951 62.300 0.048 0.000 1.018 97 V CB -1.185 30.654 31.823 0.026 0.000 0.641 97 V HN 0.599 nan 8.190 nan 0.000 0.445 98 T N -1.443 113.111 114.554 -0.001 0.000 2.737 98 T HA -0.303 4.047 4.350 -0.000 0.000 0.269 98 T C 1.790 176.462 174.700 -0.048 0.000 1.040 98 T CA 2.188 64.254 62.100 -0.058 0.000 1.142 98 T CB -0.410 68.343 68.868 -0.191 0.000 0.861 98 T HN 0.733 nan 8.240 nan 0.000 0.456 99 H N 1.184 120.219 119.070 -0.060 0.000 2.387 99 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 99 H C 2.423 177.844 175.328 0.155 0.000 1.090 99 H CA 1.642 57.716 56.048 0.044 0.000 1.332 99 H CB -0.149 29.623 29.762 0.016 0.000 1.386 99 H HN 0.275 nan 8.280 nan 0.000 0.516 100 N N -0.014 118.825 118.700 0.231 0.000 2.120 100 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 100 N C 2.014 177.602 175.510 0.131 0.000 1.024 100 N CA 1.097 54.251 53.050 0.174 0.000 0.852 100 N CB -0.078 38.485 38.487 0.125 0.000 1.003 100 N HN 0.355 nan 8.380 nan 0.000 0.424 101 L N 0.838 122.147 121.223 0.144 0.000 1.989 101 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 101 L C 1.561 178.539 176.870 0.180 0.000 1.071 101 L CA 1.727 56.666 54.840 0.166 0.000 0.749 101 L CB -1.104 41.094 42.059 0.232 0.000 0.890 101 L HN 0.194 nan 8.230 nan 0.000 0.431 102 Y N -2.150 118.062 120.300 -0.146 0.000 2.544 102 Y HA -0.007 4.543 4.550 -0.000 0.000 0.286 102 Y C 1.023 176.564 175.900 -0.598 0.000 1.141 102 Y CA 0.330 58.204 58.100 -0.375 0.000 1.299 102 Y CB -0.416 37.751 38.460 -0.489 0.000 1.030 102 Y HN 0.286 nan 8.280 nan 0.000 0.543 103 Y N -1.681 118.593 120.300 -0.043 0.000 2.666 103 Y HA 0.181 4.731 4.550 -0.000 0.000 0.260 103 Y C 0.092 175.971 175.900 -0.034 0.000 1.089 103 Y CA -0.912 57.132 58.100 -0.093 0.000 1.246 103 Y CB 0.494 38.800 38.460 -0.256 0.000 1.353 103 Y HN -0.076 nan 8.280 nan 0.000 0.558 104 D N 2.671 123.139 120.400 0.114 0.000 2.803 104 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 104 D C -0.234 176.122 176.300 0.094 0.000 1.182 104 D CA 1.917 55.967 54.000 0.083 0.000 0.726 104 D CB -0.536 40.293 40.800 0.049 0.000 0.987 104 D HN 0.738 nan 8.370 nan 0.000 0.412 105 E N -1.047 119.225 120.200 0.120 0.000 2.421 105 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 105 E C -1.595 175.071 176.600 0.110 0.000 1.141 105 E CA -1.142 55.316 56.400 0.096 0.000 0.880 105 E CB 0.336 30.103 29.700 0.112 0.000 1.381 105 E HN -0.076 nan 8.360 nan 0.000 0.436 106 D N 1.004 121.394 120.400 -0.018 0.000 2.256 106 D HA 0.326 4.966 4.640 -0.000 0.000 0.250 106 D C -0.323 175.918 176.300 -0.098 0.000 1.093 106 D CA -0.369 53.534 54.000 -0.162 0.000 0.882 106 D CB 1.307 41.774 40.800 -0.555 0.000 1.185 106 D HN 0.449 nan 8.370 nan 0.000 0.437 107 I N 1.901 122.404 120.570 -0.112 0.000 2.634 107 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 107 I C 0.510 176.551 176.117 -0.127 0.000 1.124 107 I CA -0.237 60.784 61.300 -0.465 0.000 1.417 107 I CB 0.290 38.029 38.000 -0.434 0.000 1.396 107 I HN 0.201 nan 8.210 nan 0.000 0.571 108 N N 4.049 122.610 118.700 -0.232 0.000 2.441 108 N HA 0.007 4.747 4.740 -0.000 0.000 0.251 108 N C 1.053 176.496 175.510 -0.111 0.000 1.242 108 N CA -0.460 52.523 53.050 -0.112 0.000 0.898 108 N CB 1.299 39.711 38.487 -0.125 0.000 1.100 108 N HN 0.469 nan 8.380 nan 0.000 0.443 109 V N 1.589 121.471 119.914 -0.054 0.000 2.358 109 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 109 V C 2.177 178.140 176.094 -0.218 0.000 1.047 109 V CA 1.657 63.914 62.300 -0.072 0.000 1.035 109 V CB -0.691 31.195 31.823 0.105 0.000 0.658 109 V HN 0.792 nan 8.190 nan 0.000 0.452 110 E N 0.754 120.847 120.200 -0.178 0.000 2.033 110 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 110 E C 2.324 178.651 176.600 -0.455 0.000 1.011 110 E CA 1.988 58.123 56.400 -0.441 0.000 0.815 110 E CB -0.202 29.441 29.700 -0.094 0.000 0.755 110 E HN 0.590 nan 8.360 nan 0.000 0.451 111 S N 1.496 117.031 115.700 -0.276 0.000 2.380 111 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 111 S C 1.841 176.270 174.600 -0.286 0.000 1.043 111 S CA 1.258 59.305 58.200 -0.254 0.000 1.038 111 S CB -0.466 62.600 63.200 -0.222 0.000 0.872 111 S HN 0.373 nan 8.310 nan 0.000 0.456 112 L N 1.804 122.855 121.223 -0.287 0.000 1.994 112 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 112 L C 2.146 178.823 176.870 -0.323 0.000 1.071 112 L CA 2.106 56.794 54.840 -0.253 0.000 0.745 112 L CB -1.956 39.963 42.059 -0.232 0.000 0.892 112 L HN 0.300 nan 8.230 nan 0.000 0.431 113 T N 0.057 114.319 114.554 -0.487 0.000 2.622 113 T HA -0.287 4.063 4.350 -0.000 0.000 0.266 113 T C 1.719 175.950 174.700 -0.781 0.000 1.047 113 T CA 1.991 63.692 62.100 -0.666 0.000 1.159 113 T CB -0.301 67.941 68.868 -1.044 0.000 0.863 113 T HN 0.341 nan 8.240 nan 0.000 0.422 114 Q N 1.078 120.326 119.800 -0.920 0.000 2.217 114 Q HA -0.123 4.217 4.340 -0.000 0.000 0.209 114 Q C 2.331 178.118 176.000 -0.355 0.000 0.988 114 Q CA 2.076 57.443 55.803 -0.727 0.000 0.878 114 Q CB -0.799 27.675 28.738 -0.440 0.000 0.909 114 Q HN 0.460 nan 8.270 nan 0.000 0.424 115 S N -1.736 113.813 115.700 -0.253 0.000 2.371 115 S HA -0.058 4.411 4.470 -0.000 0.000 0.224 115 S C 1.747 176.283 174.600 -0.106 0.000 1.029 115 S CA 1.045 59.204 58.200 -0.068 0.000 0.978 115 S CB -0.233 62.996 63.200 0.049 0.000 0.833 115 S HN 0.316 nan 8.310 nan 0.000 0.466 116 V N 1.042 120.832 119.914 -0.206 0.000 2.343 116 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 116 V C 2.524 178.471 176.094 -0.245 0.000 1.051 116 V CA 1.698 63.825 62.300 -0.289 0.000 1.036 116 V CB -1.055 30.620 31.823 -0.247 0.000 0.654 116 V HN 0.630 nan 8.190 nan 0.000 0.451 117 C N 0.222 119.379 119.300 -0.238 0.000 2.449 117 C HA -0.091 4.369 4.460 -0.000 0.000 0.283 117 C C 2.291 177.242 174.990 -0.065 0.000 1.453 117 C CA 0.538 59.481 59.018 -0.125 0.000 1.779 117 C CB -1.250 26.420 27.740 -0.116 0.000 1.779 117 C HN 0.573 nan 8.230 nan 0.000 0.546 118 D N 0.703 121.043 120.400 -0.099 0.000 2.269 118 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 118 D C 2.001 178.275 176.300 -0.043 0.000 0.963 118 D CA 0.803 54.771 54.000 -0.053 0.000 0.864 118 D CB -0.131 40.646 40.800 -0.039 0.000 0.936 118 D HN 0.463 nan 8.370 nan 0.000 0.505 119 L N 0.183 121.366 121.223 -0.066 0.000 2.095 119 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 119 L C 2.487 179.404 176.870 0.078 0.000 1.080 119 L CA 0.632 55.478 54.840 0.010 0.000 0.759 119 L CB -0.595 41.503 42.059 0.064 0.000 0.914 119 L HN -0.062 nan 8.230 nan 0.000 0.439 120 A N 1.271 124.178 122.820 0.145 0.000 1.883 120 A HA -0.296 4.024 4.320 -0.000 0.000 0.226 120 A C 1.989 179.560 177.584 -0.022 0.000 1.512 120 A CA 2.284 54.400 52.037 0.132 0.000 0.738 120 A CB -1.287 17.774 19.000 0.102 0.000 0.848 120 A HN 0.420 nan 8.150 nan 0.000 0.477 121 L N -0.514 120.694 121.223 -0.025 0.000 2.675 121 L HA 0.027 4.367 4.340 -0.000 0.000 0.239 121 L C 0.810 177.631 176.870 -0.082 0.000 1.151 121 L CA -0.168 54.636 54.840 -0.060 0.000 0.905 121 L CB -0.489 41.546 42.059 -0.040 0.000 1.057 121 L HN 0.291 nan 8.230 nan 0.000 0.435 122 R N 1.192 121.635 120.500 -0.095 0.000 2.410 122 R HA 0.294 4.634 4.340 -0.000 0.000 0.288 122 R C 0.203 176.424 176.300 -0.132 0.000 1.051 122 R CA -0.326 55.718 56.100 -0.093 0.000 1.021 122 R CB 1.063 31.322 30.300 -0.069 0.000 1.032 122 R HN 0.118 nan 8.270 nan 0.000 0.481 126 R N 3.055 123.540 120.500 -0.024 0.000 2.441 126 R HA 0.182 4.522 4.340 -0.000 0.000 0.300 126 R C -0.215 176.059 176.300 -0.043 0.000 1.284 126 R CA -0.500 55.577 56.100 -0.038 0.000 1.069 126 R CB -0.018 30.253 30.300 -0.048 0.000 1.087 126 R HN 0.240 nan 8.270 nan 0.000 0.519 127 L N 3.868 125.068 121.223 -0.039 0.000 2.556 127 L HA 0.395 4.735 4.340 -0.000 0.000 0.245 127 L C -0.187 176.650 176.870 -0.055 0.000 1.174 127 L CA 0.260 55.077 54.840 -0.037 0.000 1.117 127 L CB -0.053 41.994 42.059 -0.020 0.000 1.409 127 L HN 0.522 nan 8.230 nan 0.000 0.411 128 M N -0.176 119.376 119.600 -0.080 0.000 2.294 128 M HA 0.155 4.635 4.480 -0.000 0.000 0.280 128 M C 0.694 176.927 176.300 -0.112 0.000 1.085 128 M CA -0.142 55.090 55.300 -0.114 0.000 0.969 128 M CB 2.033 34.518 32.600 -0.191 0.000 1.770 128 M HN 0.264 nan 8.290 nan 0.000 0.485 129 S N 4.147 119.793 115.700 -0.091 0.000 2.481 129 S HA 0.102 4.571 4.470 -0.000 0.000 0.231 129 S C 0.421 174.971 174.600 -0.083 0.000 0.996 129 S CA 0.451 58.607 58.200 -0.073 0.000 0.942 129 S CB -0.029 63.143 63.200 -0.047 0.000 0.768 129 S HN 0.795 nan 8.310 nan 0.000 0.520 130 R N -0.875 119.554 120.500 -0.118 0.000 2.692 130 R HA 0.613 4.953 4.340 -0.000 0.000 0.269 130 R C -3.659 172.528 176.300 -0.188 0.000 1.030 130 R CA -1.999 54.034 56.100 -0.112 0.000 0.882 130 R CB -0.027 30.238 30.300 -0.058 0.000 1.250 130 R HN -0.045 nan 8.270 nan 0.000 0.465 131 P HA 0.068 nan 4.420 nan 0.000 0.274 131 P C -0.855 176.339 177.300 -0.177 0.000 1.264 131 P CA -0.142 62.837 63.100 -0.203 0.000 0.795 131 P CB 0.283 31.938 31.700 -0.075 0.000 1.064 132 F N -0.689 119.256 119.950 -0.009 0.000 2.412 132 F HA 0.339 4.866 4.527 -0.000 0.000 0.348 132 F C 1.674 177.482 175.800 0.012 0.000 1.102 132 F CA -0.046 57.952 58.000 -0.004 0.000 1.196 132 F CB 0.437 39.428 39.000 -0.015 0.000 1.144 132 F HN 0.238 nan 8.300 nan 0.000 0.541 133 G N 2.826 111.762 108.800 0.226 0.000 3.943 133 G HA2 0.424 4.383 3.960 -0.000 0.000 0.275 133 G HA3 0.424 4.383 3.960 -0.000 0.000 0.275 133 G C -1.109 173.864 174.900 0.121 0.000 1.234 133 G CA -0.126 45.059 45.100 0.143 0.000 1.522 133 G HN 0.515 nan 8.290 nan 0.000 0.636 134 V N -0.590 119.399 119.914 0.125 0.000 3.147 134 V HA 0.828 4.948 4.120 -0.000 0.000 0.299 134 V C -1.346 174.785 176.094 0.062 0.000 1.302 134 V CA -0.448 61.894 62.300 0.071 0.000 1.015 134 V CB 2.104 33.940 31.823 0.022 0.000 1.086 134 V HN 0.689 nan 8.190 nan 0.000 0.437 135 A N 5.721 128.586 122.820 0.074 0.000 2.355 135 A HA 0.969 5.289 4.320 -0.000 0.000 0.324 135 A C -1.395 176.247 177.584 0.097 0.000 1.117 135 A CA -0.701 51.400 52.037 0.108 0.000 0.785 135 A CB 1.541 20.678 19.000 0.227 0.000 1.254 135 A HN 0.924 nan 8.150 nan 0.000 0.453 136 L N 1.443 122.729 121.223 0.104 0.000 2.354 136 L HA 0.558 4.898 4.340 -0.000 0.000 0.269 136 L C -0.919 176.063 176.870 0.187 0.000 1.005 136 L CA -0.553 54.340 54.840 0.088 0.000 0.819 136 L CB 1.881 43.940 42.059 -0.000 0.000 1.311 136 L HN 0.558 nan 8.230 nan 0.000 0.423 137 L N 3.851 125.158 121.223 0.140 0.000 2.319 137 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 137 L C -0.797 176.151 176.870 0.130 0.000 1.005 137 L CA -0.333 54.608 54.840 0.169 0.000 0.828 137 L CB 1.862 43.983 42.059 0.104 0.000 1.227 137 L HN 0.490 nan 8.230 nan 0.000 0.415 138 I N 3.417 124.100 120.570 0.187 0.000 2.389 138 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 138 I C -0.089 176.157 176.117 0.215 0.000 0.999 138 I CA -0.205 61.181 61.300 0.143 0.000 1.129 138 I CB 1.917 39.986 38.000 0.115 0.000 1.288 138 I HN 0.605 nan 8.210 nan 0.000 0.444 139 A N 4.481 127.386 122.820 0.142 0.000 2.414 139 A HA 0.996 5.316 4.320 -0.000 0.000 0.306 139 A C -0.367 177.306 177.584 0.148 0.000 1.054 139 A CA -0.358 51.782 52.037 0.172 0.000 0.724 139 A CB 1.833 20.931 19.000 0.162 0.000 1.267 139 A HN 0.834 nan 8.150 nan 0.000 0.418 140 G N 0.168 109.077 108.800 0.182 0.000 2.490 140 G HA2 0.563 4.522 3.960 -0.000 0.000 0.308 140 G HA3 0.563 4.522 3.960 -0.000 0.000 0.308 140 G C -1.752 173.285 174.900 0.229 0.000 1.286 140 G CA -0.321 44.873 45.100 0.157 0.000 0.825 140 G HN 1.192 nan 8.290 nan 0.000 0.479 141 H N 0.329 119.443 119.070 0.073 0.000 2.974 141 H HA 0.584 5.140 4.556 -0.000 0.000 0.366 141 H C -1.740 173.635 175.328 0.079 0.000 1.155 141 H CA -0.165 55.868 56.048 -0.025 0.000 1.186 141 H CB 2.565 32.183 29.762 -0.240 0.000 1.799 141 H HN 0.781 nan 8.280 nan 0.000 0.541 142 D N 1.767 121.769 120.400 -0.663 0.000 2.570 142 D HA 0.373 5.013 4.640 -0.000 0.000 0.244 142 D C -0.229 175.702 176.300 -0.615 0.000 1.178 142 D CA -0.650 53.115 54.000 -0.392 0.000 0.881 142 D CB 1.064 41.792 40.800 -0.118 0.000 1.453 142 D HN 0.447 nan 8.370 nan 0.000 0.447 143 A N 0.425 123.082 122.820 -0.271 0.000 2.150 143 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 143 A C 0.677 178.190 177.584 -0.117 0.000 1.356 143 A CA -0.146 51.798 52.037 -0.154 0.000 1.145 143 A CB -1.101 17.870 19.000 -0.048 0.000 0.826 143 A HN 0.553 nan 8.150 nan 0.000 0.524 144 D N 1.008 121.358 120.400 -0.084 0.000 2.421 144 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 144 D C 1.448 177.716 176.300 -0.053 0.000 1.030 144 D CA 1.355 55.331 54.000 -0.040 0.000 1.027 144 D CB -0.419 40.385 40.800 0.007 0.000 0.849 144 D HN 0.781 nan 8.370 nan 0.000 0.506 145 G N 0.298 109.004 108.800 -0.157 0.000 2.575 145 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.267 145 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.267 145 G C -0.341 174.504 174.900 -0.092 0.000 1.264 145 G CA -0.300 44.726 45.100 -0.124 0.000 0.935 145 G HN 0.318 nan 8.290 nan 0.000 0.568 146 Y N 1.653 122.091 120.300 0.230 0.000 2.359 146 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 146 Y C 1.154 177.101 175.900 0.079 0.000 1.143 146 Y CA 0.486 58.703 58.100 0.195 0.000 1.318 146 Y CB 1.015 39.575 38.460 0.167 0.000 1.234 146 Y HN 0.597 nan 8.280 nan 0.000 0.522 147 Q N 2.426 122.350 119.800 0.206 0.000 2.379 147 Q HA 0.576 4.916 4.340 -0.000 0.000 0.278 147 Q C -1.918 174.074 176.000 -0.014 0.000 1.068 147 Q CA -1.096 54.719 55.803 0.020 0.000 0.816 147 Q CB 2.969 31.705 28.738 -0.003 0.000 1.387 147 Q HN 0.542 nan 8.270 nan 0.000 0.413 148 L N 1.732 122.842 121.223 -0.189 0.000 2.365 148 L HA 0.712 5.052 4.340 -0.000 0.000 0.273 148 L C -1.918 174.791 176.870 -0.268 0.000 1.000 148 L CA -0.213 54.583 54.840 -0.074 0.000 0.819 148 L CB 1.074 43.144 42.059 0.019 0.000 1.284 148 L HN 0.557 nan 8.230 nan 0.000 0.418 149 F N 3.193 123.270 119.950 0.211 0.000 2.565 149 F HA 0.437 4.964 4.527 -0.000 0.000 0.313 149 F C -0.404 175.597 175.800 0.335 0.000 1.091 149 F CA -0.555 57.610 58.000 0.275 0.000 0.915 149 F CB 1.666 40.789 39.000 0.206 0.000 1.208 149 F HN 0.503 nan 8.300 nan 0.000 0.453 150 H N 1.981 121.362 119.070 0.519 0.000 2.587 150 H HA 0.771 5.327 4.556 -0.000 0.000 0.325 150 H C -1.514 174.048 175.328 0.391 0.000 1.012 150 H CA -0.826 55.460 56.048 0.397 0.000 1.213 150 H CB 1.316 31.365 29.762 0.477 0.000 1.431 150 H HN 0.788 nan 8.280 nan 0.000 0.492 151 A N 5.597 128.475 122.820 0.097 0.000 2.273 151 A HA 0.317 4.637 4.320 -0.000 0.000 0.315 151 A C -0.380 177.121 177.584 -0.139 0.000 1.256 151 A CA -0.725 51.312 52.037 0.001 0.000 0.851 151 A CB 0.740 19.741 19.000 0.000 0.000 1.172 151 A HN 0.860 nan 8.150 nan 0.000 0.508 152 E N 2.671 122.784 120.200 -0.145 0.000 2.227 152 E HA 0.299 4.649 4.350 -0.000 0.000 0.268 152 E C -1.976 174.646 176.600 0.035 0.000 0.990 152 E CA -1.911 54.443 56.400 -0.077 0.000 0.856 152 E CB 1.285 30.946 29.700 -0.066 0.000 1.159 152 E HN 0.340 nan 8.360 nan 0.000 0.401 153 P HA -0.090 nan 4.420 nan 0.000 0.239 153 P C 0.585 177.932 177.300 0.078 0.000 1.184 153 P CA 0.829 64.004 63.100 0.126 0.000 0.760 153 P CB 0.132 31.913 31.700 0.135 0.000 0.884 154 S N -2.811 112.925 115.700 0.060 0.000 2.556 154 S HA 0.331 4.801 4.470 -0.000 0.000 0.216 154 S C 1.715 176.344 174.600 0.049 0.000 0.970 154 S CA 0.379 58.605 58.200 0.042 0.000 0.912 154 S CB -0.668 62.562 63.200 0.048 0.000 0.790 154 S HN 0.244 nan 8.310 nan 0.000 0.504 155 G N 1.493 110.334 108.800 0.067 0.000 2.253 155 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 155 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 155 G C 0.302 175.284 174.900 0.137 0.000 0.998 155 G CA 0.277 45.425 45.100 0.080 0.000 0.621 155 G HN 1.129 nan 8.290 nan 0.000 0.524 156 T N -0.225 114.396 114.554 0.112 0.000 2.913 156 T HA 0.681 5.031 4.350 -0.000 0.000 0.287 156 T C -0.196 174.617 174.700 0.188 0.000 1.008 156 T CA 0.127 62.281 62.100 0.091 0.000 1.067 156 T CB 1.735 70.623 68.868 0.034 0.000 0.996 156 T HN 1.494 nan 8.240 nan 0.000 0.513 157 F N -0.706 119.229 119.950 -0.025 0.000 2.619 157 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 157 F C -1.837 174.019 175.800 0.094 0.000 1.097 157 F CA -1.767 56.268 58.000 0.059 0.000 0.953 157 F CB 1.219 40.222 39.000 0.004 0.000 1.287 157 F HN 0.558 nan 8.300 nan 0.000 0.446 158 Y N 0.916 121.269 120.300 0.088 0.000 2.576 158 Y HA 0.583 5.133 4.550 -0.000 0.000 0.346 158 Y C -0.415 175.511 175.900 0.042 0.000 1.018 158 Y CA -1.149 56.885 58.100 -0.110 0.000 1.050 158 Y CB 2.224 40.486 38.460 -0.329 0.000 1.280 158 Y HN 0.754 nan 8.280 nan 0.000 0.474 159 R N 1.929 122.429 120.500 -0.001 0.000 2.265 159 R HA 0.450 4.790 4.340 -0.000 0.000 0.319 159 R C -2.024 174.117 176.300 -0.264 0.000 1.006 159 R CA -0.297 55.636 56.100 -0.279 0.000 0.880 159 R CB 0.549 30.673 30.300 -0.293 0.000 1.077 159 R HN 0.742 nan 8.270 nan 0.000 0.454 160 Y N 2.036 122.279 120.300 -0.094 0.000 2.499 160 Y HA 0.222 4.772 4.550 -0.000 0.000 0.347 160 Y C 0.796 176.657 175.900 -0.066 0.000 0.987 160 Y CA -0.709 57.363 58.100 -0.045 0.000 1.044 160 Y CB 2.376 40.822 38.460 -0.024 0.000 1.245 160 Y HN 0.674 nan 8.280 nan 0.000 0.461 161 N N 1.262 120.051 118.700 0.150 0.000 2.396 161 N HA 0.208 4.948 4.740 -0.000 0.000 0.180 161 N C -0.532 175.007 175.510 0.049 0.000 1.028 161 N CA 0.814 53.904 53.050 0.067 0.000 0.893 161 N CB 0.323 38.840 38.487 0.049 0.000 0.967 161 N HN 0.574 nan 8.380 nan 0.000 0.440 162 A N 0.019 122.872 122.820 0.056 0.000 2.594 162 A HA 0.664 4.983 4.320 -0.000 0.000 0.296 162 A C -1.538 175.949 177.584 -0.162 0.000 1.056 162 A CA -0.649 51.367 52.037 -0.034 0.000 0.693 162 A CB 1.481 20.453 19.000 -0.047 0.000 1.278 162 A HN 0.014 nan 8.150 nan 0.000 0.408 163 K N 0.239 120.495 120.400 -0.239 0.000 2.578 163 K HA 0.783 5.103 4.320 -0.000 0.000 0.269 163 K C -1.370 175.040 176.600 -0.317 0.000 0.941 163 K CA 0.469 56.475 56.287 -0.468 0.000 0.847 163 K CB 1.930 33.921 32.500 -0.849 0.000 1.397 163 K HN 1.982 nan 8.250 nan 0.000 0.422 164 A N 3.639 126.258 122.820 -0.335 0.000 2.365 164 A HA 0.890 5.210 4.320 -0.000 0.000 0.318 164 A C -0.894 176.537 177.584 -0.256 0.000 1.091 164 A CA -0.751 51.150 52.037 -0.227 0.000 0.763 164 A CB 0.406 19.306 19.000 -0.166 0.000 1.248 164 A HN 0.827 nan 8.150 nan 0.000 0.442 165 I N -1.312 119.153 120.570 -0.176 0.000 2.894 165 I HA 0.938 5.108 4.170 -0.000 0.000 0.302 165 I C 0.196 176.276 176.117 -0.062 0.000 1.188 165 I CA -0.236 60.979 61.300 -0.142 0.000 1.014 165 I CB 2.169 40.093 38.000 -0.126 0.000 1.242 165 I HN 1.813 nan 8.210 nan 0.000 0.430 166 G N 3.117 111.899 108.800 -0.029 0.000 2.447 166 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 166 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 166 G C 0.337 175.229 174.900 -0.014 0.000 1.261 166 G CA 0.239 45.334 45.100 -0.009 0.000 1.000 166 G HN 1.525 nan 8.290 nan 0.000 0.515 167 S N -0.469 115.225 115.700 -0.009 0.000 2.392 167 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 167 S C 2.500 177.089 174.600 -0.019 0.000 1.041 167 S CA 2.535 60.729 58.200 -0.010 0.000 1.100 167 S CB -1.157 62.039 63.200 -0.007 0.000 1.029 167 S HN 2.397 nan 8.310 nan 0.000 0.424 168 G N 1.541 110.326 108.800 -0.025 0.000 3.135 168 G HA2 0.190 4.150 3.960 -0.000 0.000 0.208 168 G HA3 0.190 4.150 3.960 -0.000 0.000 0.208 168 G C 1.265 176.138 174.900 -0.044 0.000 1.212 168 G CA 0.651 45.732 45.100 -0.031 0.000 0.928 168 G HN 0.757 nan 8.290 nan 0.000 0.500 169 S N 1.928 117.598 115.700 -0.050 0.000 2.414 169 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 169 S C 2.181 176.738 174.600 -0.071 0.000 1.041 169 S CA 1.713 59.870 58.200 -0.073 0.000 1.114 169 S CB -0.498 62.656 63.200 -0.077 0.000 1.064 169 S HN 0.525 nan 8.310 nan 0.000 0.420 170 E N 2.959 123.128 120.200 -0.052 0.000 2.147 170 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 170 E C 2.069 178.642 176.600 -0.045 0.000 1.005 170 E CA 1.810 58.182 56.400 -0.046 0.000 0.810 170 E CB -1.581 28.102 29.700 -0.028 0.000 0.736 170 E HN 0.608 nan 8.360 nan 0.000 0.460 171 G N 1.358 110.134 108.800 -0.040 0.000 2.454 171 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.214 171 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.214 171 G C 1.895 176.767 174.900 -0.046 0.000 1.217 171 G CA 1.818 46.896 45.100 -0.037 0.000 0.799 171 G HN 0.539 nan 8.290 nan 0.000 0.538 172 A N 0.090 122.877 122.820 -0.055 0.000 1.948 172 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 172 A C 2.329 179.865 177.584 -0.080 0.000 1.177 172 A CA 2.484 54.482 52.037 -0.065 0.000 0.636 172 A CB -0.501 18.456 19.000 -0.072 0.000 0.815 172 A HN 0.430 nan 8.150 nan 0.000 0.449 173 Q N -0.271 119.472 119.800 -0.095 0.000 2.050 173 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 173 Q C 2.116 178.070 176.000 -0.078 0.000 0.980 173 Q CA 2.167 57.902 55.803 -0.113 0.000 0.840 173 Q CB -0.674 27.985 28.738 -0.132 0.000 0.898 173 Q HN 0.561 nan 8.270 nan 0.000 0.424 174 A N 0.003 122.789 122.820 -0.058 0.000 1.908 174 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 174 A C 2.043 179.604 177.584 -0.038 0.000 1.181 174 A CA 1.887 53.900 52.037 -0.041 0.000 0.627 174 A CB -0.776 18.205 19.000 -0.033 0.000 0.818 174 A HN 0.502 nan 8.150 nan 0.000 0.445 175 E N 0.020 120.195 120.200 -0.041 0.000 2.007 175 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 175 E C 1.896 178.472 176.600 -0.039 0.000 0.999 175 E CA 1.425 57.803 56.400 -0.037 0.000 0.811 175 E CB -0.405 29.272 29.700 -0.038 0.000 0.762 175 E HN 0.552 nan 8.360 nan 0.000 0.450 176 L N 0.349 121.541 121.223 -0.051 0.000 2.051 176 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 176 L C 2.543 179.390 176.870 -0.039 0.000 1.076 176 L CA 0.869 55.677 54.840 -0.053 0.000 0.758 176 L CB -0.626 41.386 42.059 -0.079 0.000 0.890 176 L HN 0.345 nan 8.230 nan 0.000 0.433 177 L N 0.049 121.249 121.223 -0.038 0.000 2.043 177 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 177 L C 2.363 179.223 176.870 -0.016 0.000 1.075 177 L CA 2.022 56.848 54.840 -0.023 0.000 0.752 177 L CB -1.078 40.968 42.059 -0.022 0.000 0.891 177 L HN 0.462 nan 8.230 nan 0.000 0.432 178 N N -0.219 118.470 118.700 -0.019 0.000 2.148 178 N HA -0.079 4.660 4.740 -0.000 0.000 0.186 178 N C 0.311 175.812 175.510 -0.014 0.000 1.031 178 N CA 0.417 53.459 53.050 -0.014 0.000 0.848 178 N CB 0.025 38.503 38.487 -0.015 0.000 1.005 178 N HN 0.423 nan 8.380 nan 0.000 0.427 179 E N 2.293 122.482 120.200 -0.018 0.000 2.366 179 E HA 0.070 4.420 4.350 -0.000 0.000 0.266 179 E C 0.481 177.072 176.600 -0.015 0.000 1.015 179 E CA 0.067 56.457 56.400 -0.017 0.000 0.906 179 E CB 0.558 30.246 29.700 -0.021 0.000 0.979 179 E HN 0.065 nan 8.360 nan 0.000 0.443 185 T N -1.551 112.984 114.554 -0.030 0.000 2.930 185 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 185 T C 0.479 175.155 174.700 -0.040 0.000 1.052 185 T CA -0.572 61.507 62.100 -0.036 0.000 1.017 185 T CB 1.537 70.391 68.868 -0.024 0.000 1.137 185 T HN 0.516 nan 8.240 nan 0.000 0.511 186 L N 1.750 122.945 121.223 -0.046 0.000 1.989 186 L HA 0.026 4.365 4.340 -0.000 0.000 0.211 186 L C 2.628 179.495 176.870 -0.004 0.000 1.071 186 L CA 1.924 56.743 54.840 -0.035 0.000 0.749 186 L CB -0.736 41.306 42.059 -0.027 0.000 0.890 186 L HN 0.804 nan 8.230 nan 0.000 0.431 187 K N -0.641 119.759 120.400 -0.000 0.000 2.057 187 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 187 K C 1.958 178.559 176.600 0.003 0.000 1.049 187 K CA 1.780 58.074 56.287 0.011 0.000 0.931 187 K CB -0.271 32.231 32.500 0.003 0.000 0.714 187 K HN 0.507 nan 8.250 nan 0.000 0.440 188 E N 0.844 121.039 120.200 -0.009 0.000 2.038 188 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 188 E C 2.183 178.773 176.600 -0.016 0.000 1.000 188 E CA 1.215 57.607 56.400 -0.012 0.000 0.803 188 E CB -0.205 29.486 29.700 -0.016 0.000 0.750 188 E HN 0.334 nan 8.360 nan 0.000 0.448 189 A N 1.575 124.381 122.820 -0.023 0.000 1.892 189 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 189 A C 1.958 179.524 177.584 -0.031 0.000 1.188 189 A CA 1.900 53.919 52.037 -0.031 0.000 0.631 189 A CB -0.615 18.360 19.000 -0.042 0.000 0.822 189 A HN 0.228 nan 8.150 nan 0.000 0.447 190 E N -0.613 119.577 120.200 -0.017 0.000 2.049 190 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 190 E C 1.901 178.493 176.600 -0.013 0.000 1.007 190 E CA 1.323 57.716 56.400 -0.012 0.000 0.809 190 E CB -0.346 29.387 29.700 0.056 0.000 0.749 190 E HN 0.411 nan 8.360 nan 0.000 0.450 191 L N 0.454 121.675 121.223 -0.004 0.000 1.971 191 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 191 L C 2.338 179.198 176.870 -0.017 0.000 1.072 191 L CA 1.509 56.345 54.840 -0.007 0.000 0.758 191 L CB -1.048 41.008 42.059 -0.005 0.000 0.889 191 L HN 0.147 nan 8.230 nan 0.000 0.433 192 L N -1.304 119.906 121.223 -0.022 0.000 1.997 192 L HA -0.264 4.075 4.340 -0.000 0.000 0.216 192 L C 2.551 179.401 176.870 -0.034 0.000 1.074 192 L CA 1.481 56.305 54.840 -0.027 0.000 0.763 192 L CB -1.128 40.913 42.059 -0.031 0.000 0.890 192 L HN 0.047 nan 8.230 nan 0.000 0.434 193 V N -0.954 118.935 119.914 -0.041 0.000 2.252 193 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 193 V C 2.420 178.489 176.094 -0.041 0.000 1.056 193 V CA 1.708 63.979 62.300 -0.049 0.000 1.022 193 V CB -0.576 31.209 31.823 -0.064 0.000 0.641 193 V HN 0.313 nan 8.190 nan 0.000 0.445 194 L N 0.064 121.266 121.223 -0.034 0.000 2.042 194 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 194 L C 2.435 179.293 176.870 -0.021 0.000 1.076 194 L CA 2.239 57.064 54.840 -0.024 0.000 0.749 194 L CB -1.043 41.008 42.059 -0.013 0.000 0.893 194 L HN 0.407 nan 8.230 nan 0.000 0.432 195 K N -0.295 120.093 120.400 -0.020 0.000 1.985 195 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 195 K C 2.138 178.724 176.600 -0.022 0.000 1.047 195 K CA 1.874 58.150 56.287 -0.019 0.000 0.932 195 K CB -0.292 32.197 32.500 -0.018 0.000 0.716 195 K HN 0.303 nan 8.250 nan 0.000 0.439 196 I N 1.492 122.045 120.570 -0.028 0.000 2.335 196 I HA -0.289 3.880 4.170 -0.000 0.000 0.251 196 I C 2.267 178.365 176.117 -0.032 0.000 1.129 196 I CA 1.022 62.303 61.300 -0.032 0.000 1.402 196 I CB -0.231 37.744 38.000 -0.041 0.000 1.069 196 I HN 0.235 nan 8.210 nan 0.000 0.424 197 L N 0.587 121.791 121.223 -0.032 0.000 2.093 197 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 197 L C 2.655 179.511 176.870 -0.022 0.000 1.085 197 L CA 1.325 56.148 54.840 -0.029 0.000 0.755 197 L CB -0.547 41.495 42.059 -0.029 0.000 0.904 197 L HN 0.227 nan 8.230 nan 0.000 0.435 198 K N 0.105 120.493 120.400 -0.019 0.000 2.032 198 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 198 K C 2.115 178.706 176.600 -0.015 0.000 1.048 198 K CA 1.685 57.963 56.287 -0.015 0.000 0.927 198 K CB -0.033 32.459 32.500 -0.013 0.000 0.712 198 K HN 0.351 nan 8.250 nan 0.000 0.441 199 Q N 0.115 119.905 119.800 -0.018 0.000 2.002 199 Q HA -0.171 4.168 4.340 -0.000 0.000 0.204 199 Q C 2.189 178.178 176.000 -0.018 0.000 0.988 199 Q CA 2.223 58.016 55.803 -0.018 0.000 0.843 199 Q CB -0.328 28.398 28.738 -0.020 0.000 0.908 199 Q HN 0.429 nan 8.270 nan 0.000 0.420 200 V N -2.022 117.879 119.914 -0.021 0.000 2.970 200 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 200 V C 1.155 177.239 176.094 -0.017 0.000 1.100 200 V CA 0.500 62.787 62.300 -0.021 0.000 1.122 200 V CB -0.525 31.282 31.823 -0.026 0.000 0.721 200 V HN 0.176 nan 8.190 nan 0.000 0.483 201 M N 1.527 121.118 119.600 -0.016 0.000 2.238 201 M HA 0.250 4.730 4.480 -0.000 0.000 0.347 201 M C 0.586 176.880 176.300 -0.010 0.000 1.173 201 M CA 0.222 55.514 55.300 -0.012 0.000 1.147 201 M CB 0.518 33.111 32.600 -0.012 0.000 1.547 201 M HN 0.308 nan 8.290 nan 0.000 0.455 206 K N 2.030 122.428 120.400 -0.004 0.000 2.349 206 K HA 0.234 4.554 4.320 -0.000 0.000 0.289 206 K C 0.207 176.805 176.600 -0.003 0.000 1.064 206 K CA -0.226 56.059 56.287 -0.004 0.000 0.947 206 K CB 0.271 32.769 32.500 -0.003 0.000 1.007 206 K HN 0.526 nan 8.250 nan 0.000 0.478 207 L N 5.257 126.478 121.223 -0.005 0.000 2.540 207 L HA -0.077 4.263 4.340 -0.000 0.000 0.276 207 L C 0.390 177.259 176.870 -0.002 0.000 1.212 207 L CA 0.825 55.662 54.840 -0.004 0.000 0.893 207 L CB 0.372 42.427 42.059 -0.007 0.000 1.138 207 L HN 0.950 nan 8.230 nan 0.000 0.491 208 D N 1.594 121.994 120.400 -0.000 0.000 1.903 208 D HA -0.072 4.568 4.640 -0.000 0.000 0.387 208 D C 0.695 176.998 176.300 0.005 0.000 1.124 208 D CA 0.609 54.611 54.000 0.002 0.000 1.078 208 D CB -0.428 40.374 40.800 0.002 0.000 1.882 208 D HN 0.703 nan 8.370 nan 0.000 0.529 209 N N 1.523 120.226 118.700 0.005 0.000 2.857 209 N HA -0.196 4.544 4.740 -0.000 0.000 0.242 209 N C -0.238 175.271 175.510 -0.000 0.000 0.983 209 N CA 1.671 54.723 53.050 0.003 0.000 0.934 209 N CB -2.017 36.470 38.487 0.001 0.000 1.115 209 N HN 0.792 nan 8.380 nan 0.000 0.593 210 A N -0.757 122.063 122.820 -0.001 0.000 2.435 210 A HA 0.761 5.081 4.320 -0.000 0.000 0.304 210 A C -0.916 176.665 177.584 -0.006 0.000 1.064 210 A CA -0.348 51.685 52.037 -0.007 0.000 0.727 210 A CB 1.797 20.791 19.000 -0.010 0.000 1.284 210 A HN 0.389 nan 8.150 nan 0.000 0.415 211 Q N 1.624 121.415 119.800 -0.016 0.000 2.305 211 Q HA 0.683 5.023 4.340 -0.000 0.000 0.271 211 Q C -1.991 173.970 176.000 -0.065 0.000 1.046 211 Q CA -0.469 55.321 55.803 -0.021 0.000 0.798 211 Q CB 1.776 30.512 28.738 -0.004 0.000 1.286 211 Q HN 0.783 nan 8.270 nan 0.000 0.435 212 L N 1.725 122.877 121.223 -0.118 0.000 2.313 212 L HA 0.756 5.096 4.340 -0.000 0.000 0.268 212 L C -0.576 175.997 176.870 -0.494 0.000 1.010 212 L CA -0.543 54.121 54.840 -0.293 0.000 0.814 212 L CB 2.191 44.037 42.059 -0.356 0.000 1.304 212 L HN 0.896 nan 8.230 nan 0.000 0.441 213 S N 0.029 115.321 115.700 -0.680 0.000 2.578 213 S HA 0.680 5.150 4.470 -0.000 0.000 0.272 213 S C -1.028 173.220 174.600 -0.587 0.000 1.145 213 S CA -0.946 56.833 58.200 -0.702 0.000 0.835 213 S CB 1.420 64.390 63.200 -0.383 0.000 1.104 213 S HN 0.937 nan 8.310 nan 0.000 0.458 214 C N 0.245 119.314 119.300 -0.384 0.000 3.241 214 C HA 0.954 5.414 4.460 -0.000 0.000 0.312 214 C C -1.141 173.835 174.990 -0.024 0.000 1.350 214 C CA -0.758 58.198 59.018 -0.102 0.000 1.415 214 C CB 0.101 27.882 27.740 0.068 0.000 1.770 214 C HN 1.627 nan 8.230 nan 0.000 0.466 215 I N 1.097 121.746 120.570 0.132 0.000 2.533 215 I HA 0.863 5.032 4.170 -0.000 0.000 0.290 215 I C -0.262 176.013 176.117 0.263 0.000 1.056 215 I CA -0.213 61.231 61.300 0.241 0.000 1.057 215 I CB 2.234 40.480 38.000 0.409 0.000 1.240 215 I HN 1.107 nan 8.210 nan 0.000 0.423 216 T N 1.703 116.398 114.554 0.235 0.000 2.906 216 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 216 T C 0.561 175.353 174.700 0.154 0.000 1.075 216 T CA -0.774 61.484 62.100 0.262 0.000 1.005 216 T CB 1.918 70.863 68.868 0.128 0.000 1.136 216 T HN 0.865 nan 8.240 nan 0.000 0.498 217 K N 0.326 120.748 120.400 0.036 0.000 2.032 217 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 217 K C 2.156 178.742 176.600 -0.023 0.000 1.048 217 K CA 1.691 57.863 56.287 -0.192 0.000 0.927 217 K CB -0.127 32.160 32.500 -0.354 0.000 0.712 217 K HN 0.741 nan 8.250 nan 0.000 0.441 218 Q N 0.142 119.952 119.800 0.017 0.000 1.967 218 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 218 Q C 0.606 176.628 176.000 0.037 0.000 0.985 218 Q CA 2.259 58.077 55.803 0.024 0.000 0.839 218 Q CB 0.137 28.888 28.738 0.022 0.000 0.906 218 Q HN 0.343 nan 8.270 nan 0.000 0.423 219 D N -1.057 119.371 120.400 0.047 0.000 2.369 219 D HA 0.245 4.885 4.640 -0.000 0.000 0.211 219 D C 0.411 176.761 176.300 0.083 0.000 1.077 219 D CA 0.773 54.803 54.000 0.050 0.000 0.842 219 D CB 0.873 41.690 40.800 0.027 0.000 0.947 219 D HN 0.509 nan 8.370 nan 0.000 0.509 220 G N 1.139 110.008 108.800 0.115 0.000 2.593 220 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.237 220 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.237 220 G C -0.413 174.612 174.900 0.208 0.000 1.312 220 G CA -0.544 44.664 45.100 0.180 0.000 0.896 220 G HN 0.255 nan 8.290 nan 0.000 0.574 221 F N 2.279 122.296 119.950 0.112 0.000 2.471 221 F HA 0.619 5.146 4.527 -0.000 0.000 0.365 221 F C 0.432 176.292 175.800 0.100 0.000 1.095 221 F CA -0.162 57.899 58.000 0.101 0.000 1.174 221 F CB 0.559 39.605 39.000 0.077 0.000 1.105 221 F HN 0.277 nan 8.300 nan 0.000 0.535 222 K N 8.130 128.206 120.400 -0.541 0.000 2.397 222 K HA 0.415 4.735 4.320 -0.000 0.000 0.253 222 K C -0.835 175.492 176.600 -0.456 0.000 0.932 222 K CA -0.555 55.528 56.287 -0.339 0.000 0.795 222 K CB 2.402 34.863 32.500 -0.066 0.000 1.159 222 K HN 0.665 nan 8.250 nan 0.000 0.424 223 I N 4.139 124.540 120.570 -0.282 0.000 2.301 223 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 223 I C 0.133 176.305 176.117 0.091 0.000 1.046 223 I CA -0.713 60.503 61.300 -0.141 0.000 1.282 223 I CB 0.321 38.303 38.000 -0.030 0.000 1.409 223 I HN 0.400 nan 8.210 nan 0.000 0.484 224 Y N 5.501 125.723 120.300 -0.131 0.000 2.717 224 Y HA -0.062 4.488 4.550 -0.000 0.000 0.330 224 Y C 1.063 176.932 175.900 -0.052 0.000 1.217 224 Y CA -1.079 56.971 58.100 -0.083 0.000 1.506 224 Y CB 0.367 38.785 38.460 -0.071 0.000 1.268 224 Y HN 0.565 nan 8.280 nan 0.000 0.561 225 D N 2.349 122.796 120.400 0.079 0.000 2.339 225 D HA -0.025 4.615 4.640 -0.000 0.000 0.245 225 D C 0.120 176.446 176.300 0.043 0.000 1.115 225 D CA -0.325 53.700 54.000 0.041 0.000 0.917 225 D CB 0.740 41.544 40.800 0.007 0.000 1.192 225 D HN 0.646 nan 8.370 nan 0.000 0.428 226 N N 0.376 119.096 118.700 0.032 0.000 2.069 226 N HA -0.251 4.488 4.740 -0.000 0.000 0.196 226 N C 1.145 176.667 175.510 0.020 0.000 1.024 226 N CA 1.640 54.707 53.050 0.027 0.000 0.869 226 N CB -0.029 38.469 38.487 0.019 0.000 1.035 226 N HN 0.477 nan 8.380 nan 0.000 0.434 227 E N 0.981 121.186 120.200 0.008 0.000 2.051 227 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 227 E C 1.770 178.366 176.600 -0.007 0.000 0.991 227 E CA 0.983 57.382 56.400 -0.002 0.000 0.799 227 E CB -0.090 29.603 29.700 -0.011 0.000 0.748 227 E HN 0.301 nan 8.360 nan 0.000 0.449 228 K N 0.022 120.411 120.400 -0.017 0.000 2.057 228 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 228 K C 1.943 178.552 176.600 0.014 0.000 1.049 228 K CA 1.716 57.978 56.287 -0.041 0.000 0.931 228 K CB -0.126 32.296 32.500 -0.129 0.000 0.714 228 K HN 0.107 nan 8.250 nan 0.000 0.440 229 T N 0.816 115.409 114.554 0.064 0.000 2.737 229 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 229 T C 1.872 176.598 174.700 0.044 0.000 1.038 229 T CA 1.277 63.430 62.100 0.089 0.000 1.144 229 T CB -0.356 68.566 68.868 0.090 0.000 0.866 229 T HN 0.410 nan 8.240 nan 0.000 0.434 230 A N 1.795 124.631 122.820 0.027 0.000 1.903 230 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 230 A C 2.180 179.770 177.584 0.010 0.000 1.191 230 A CA 2.085 54.131 52.037 0.015 0.000 0.638 230 A CB -0.746 18.259 19.000 0.009 0.000 0.823 230 A HN 0.614 nan 8.150 nan 0.000 0.451 231 E N -0.400 119.804 120.200 0.006 0.000 2.085 231 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 231 E C 1.984 178.588 176.600 0.006 0.000 0.994 231 E CA 1.330 57.730 56.400 0.000 0.000 0.801 231 E CB -0.332 29.362 29.700 -0.010 0.000 0.743 231 E HN 0.661 nan 8.360 nan 0.000 0.453 232 L N 0.848 122.081 121.223 0.017 0.000 2.083 232 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 232 L C 1.672 178.552 176.870 0.016 0.000 1.083 232 L CA 0.412 55.267 54.840 0.024 0.000 0.752 232 L CB -0.278 41.812 42.059 0.053 0.000 0.899 232 L HN 0.100 nan 8.230 nan 0.000 0.433 236 E N 1.439 121.639 120.200 0.001 0.000 2.333 236 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 236 E C 1.593 178.193 176.600 -0.001 0.000 1.007 236 E CA 0.762 57.161 56.400 -0.001 0.000 0.845 236 E CB 0.197 29.897 29.700 0.000 0.000 0.766 236 E HN 0.401 nan 8.360 nan 0.000 0.507 237 L N 0.247 121.470 121.223 -0.000 0.000 2.145 237 L HA -0.065 4.275 4.340 -0.000 0.000 0.201 237 L C 2.436 179.304 176.870 -0.003 0.000 1.075 237 L CA 1.032 55.871 54.840 -0.002 0.000 0.773 237 L CB -0.257 41.801 42.059 -0.002 0.000 0.936 237 L HN 0.055 nan 8.230 nan 0.000 0.451 238 K N 0.679 121.077 120.400 -0.003 0.000 2.059 238 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 238 K C 1.798 178.395 176.600 -0.004 0.000 1.050 238 K CA 2.114 58.399 56.287 -0.003 0.000 0.927 238 K CB -0.046 32.453 32.500 -0.003 0.000 0.714 238 K HN 0.362 nan 8.250 nan 0.000 0.447 239 E N -0.100 120.098 120.200 -0.003 0.000 2.072 239 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 239 E C 2.024 178.622 176.600 -0.004 0.000 0.985 239 E CA 1.205 57.602 56.400 -0.004 0.000 0.801 239 E CB -0.066 29.631 29.700 -0.004 0.000 0.750 239 E HN 0.313 nan 8.360 nan 0.000 0.452 240 K N 1.250 121.647 120.400 -0.004 0.000 2.057 240 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 240 K C 1.874 178.471 176.600 -0.006 0.000 1.049 240 K CA 1.461 57.745 56.287 -0.005 0.000 0.931 240 K CB 0.124 32.621 32.500 -0.005 0.000 0.714 240 K HN 0.062 nan 8.250 nan 0.000 0.440 241 E N -0.128 120.069 120.200 -0.006 0.000 2.107 241 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 241 E C 1.219 177.815 176.600 -0.006 0.000 0.982 241 E CA 0.714 57.111 56.400 -0.006 0.000 0.809 241 E CB -0.004 29.692 29.700 -0.007 0.000 0.756 241 E HN 0.360 nan 8.360 nan 0.000 0.459 242 A N 0.653 123.470 122.820 -0.005 0.000 2.150 242 A HA 0.254 4.574 4.320 -0.000 0.000 0.220 242 A C 1.037 178.619 177.584 -0.004 0.000 1.356 242 A CA 0.844 52.878 52.037 -0.005 0.000 1.145 242 A CB -0.547 18.451 19.000 -0.004 0.000 0.826 242 A HN 0.265 nan 8.150 nan 0.000 0.524 243 A N -0.915 121.903 122.820 -0.005 0.000 1.857 243 A HA 0.676 4.996 4.320 -0.000 0.000 0.192 243 A C 0.469 178.050 177.584 -0.005 0.000 2.203 243 A CA 0.077 52.111 52.037 -0.004 0.000 1.377 243 A CB 0.644 19.641 19.000 -0.004 0.000 0.976 243 A HN 0.300 nan 8.150 nan 0.000 0.594 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440