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 3gpt_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ 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 0.000 176.289 176.300 -0.019 0.000 2.045 9 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 10 R N 0.263 120.751 120.500 -0.021 0.000 2.535 10 R HA 0.620 4.960 4.340 0.000 0.000 0.274 10 R C 0.376 176.674 176.300 -0.004 0.000 1.090 10 R CA -0.154 55.932 56.100 -0.022 0.000 0.930 10 R CB 1.526 31.785 30.300 -0.068 0.000 1.223 10 R HN 0.417 nan 8.270 nan 0.000 0.441 11 G N 0.975 109.782 108.800 0.012 0.000 2.504 11 G HA2 -0.149 3.811 3.960 0.000 0.000 0.291 11 G HA3 -0.149 3.811 3.960 0.000 0.000 0.291 11 G C 0.439 175.363 174.900 0.040 0.000 1.345 11 G CA 0.722 45.835 45.100 0.021 0.000 1.090 11 G HN 0.987 nan 8.290 nan 0.000 0.591 12 E N -2.186 117.996 120.200 -0.029 0.000 4.809 12 E HA -0.401 3.949 4.350 0.000 0.000 0.177 12 E C 0.643 177.229 176.600 -0.022 0.000 0.994 12 E CA 2.394 58.782 56.400 -0.020 0.000 1.398 12 E CB -0.626 29.064 29.700 -0.017 0.000 1.720 12 E HN 1.761 nan 8.360 nan 0.000 0.335 13 S N -2.140 113.587 115.700 0.045 0.000 2.539 13 S HA 0.206 4.676 4.470 0.000 0.000 0.280 13 S C -0.299 174.217 174.600 -0.141 0.000 0.679 13 S CA -0.018 58.133 58.200 -0.081 0.000 1.358 13 S CB -0.164 62.883 63.200 -0.256 0.000 1.669 13 S HN 0.367 nan 8.310 nan 0.000 0.458 14 D N -0.148 120.196 120.400 -0.093 0.000 5.004 14 D HA 0.153 4.793 4.640 0.000 0.000 0.132 14 D C -1.130 175.111 176.300 -0.098 0.000 0.647 14 D CA 0.886 54.853 54.000 -0.054 0.000 0.939 14 D CB -1.137 39.668 40.800 0.008 0.000 0.696 14 D HN 0.881 nan 8.370 nan 0.000 0.599 15 F N 0.256 120.252 119.950 0.078 0.000 2.608 15 F HA 0.516 5.043 4.527 0.000 0.000 0.309 15 F C 0.178 175.891 175.800 -0.144 0.000 1.103 15 F CA -0.512 57.442 58.000 -0.076 0.000 0.954 15 F CB 1.956 40.922 39.000 -0.056 0.000 1.267 15 F HN 0.271 nan 8.300 nan 0.000 0.444 16 S N 1.844 117.355 115.700 -0.316 0.000 2.645 16 S HA 0.437 4.907 4.470 0.000 0.000 0.266 16 S C -2.237 172.327 174.600 -0.061 0.000 1.258 16 S CA -1.063 56.850 58.200 -0.478 0.000 0.990 16 S CB 1.344 64.011 63.200 -0.888 0.000 0.967 16 S HN 0.396 nan 8.310 nan 0.000 0.556 17 P HA 0.038 nan 4.420 nan 0.000 0.236 17 P C 0.658 177.944 177.300 -0.024 0.000 1.172 17 P CA 0.530 63.645 63.100 0.024 0.000 0.759 17 P CB -0.448 31.287 31.700 0.059 0.000 0.843 18 S N -1.239 114.256 115.700 -0.342 0.000 2.751 18 S HA -0.059 4.411 4.470 0.000 0.000 0.248 18 S C 2.046 176.536 174.600 -0.184 0.000 0.979 18 S CA 0.666 58.751 58.200 -0.191 0.000 0.987 18 S CB -1.783 61.335 63.200 -0.136 0.000 0.777 18 S HN 0.360 nan 8.310 nan 0.000 0.544 19 G N 2.449 111.193 108.800 -0.093 0.000 2.650 19 G HA2 -0.524 3.436 3.960 0.000 0.000 0.246 19 G HA3 -0.524 3.436 3.960 0.000 0.000 0.246 19 G C 0.283 175.208 174.900 0.042 0.000 0.999 19 G CA 1.010 46.029 45.100 -0.135 0.000 0.671 19 G HN 1.065 nan 8.290 nan 0.000 0.579 20 N N 0.472 119.175 118.700 0.005 0.000 2.028 20 N HA 0.025 4.765 4.740 0.000 0.000 0.268 20 N C 0.539 176.050 175.510 0.001 0.000 1.217 20 N CA 1.029 54.080 53.050 0.003 0.000 0.849 20 N CB -0.278 38.210 38.487 0.002 0.000 1.050 20 N HN 1.513 nan 8.380 nan 0.000 0.479 21 L N -1.706 119.432 121.223 -0.141 0.000 3.133 21 L HA -0.285 4.055 4.340 0.000 0.000 0.532 21 L C 0.782 177.485 176.870 -0.277 0.000 1.002 21 L CA 0.200 54.872 54.840 -0.279 0.000 1.276 21 L CB -0.848 41.084 42.059 -0.210 0.000 1.195 21 L HN 0.589 nan 8.230 nan 0.000 0.594 22 F N 0.696 120.483 119.950 -0.272 0.000 2.043 22 F HA -0.317 4.210 4.527 0.000 0.000 0.297 22 F C 2.391 177.727 175.800 -0.775 0.000 1.118 22 F CA 2.094 59.731 58.000 -0.606 0.000 1.202 22 F CB -0.253 38.436 39.000 -0.519 0.000 0.965 22 F HN 0.636 nan 8.300 nan 0.000 0.482 23 Q N 0.153 119.842 119.800 -0.185 0.000 2.181 23 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 23 Q C 2.509 178.407 176.000 -0.170 0.000 0.980 23 Q CA 1.378 57.092 55.803 -0.149 0.000 0.862 23 Q CB -0.860 27.815 28.738 -0.105 0.000 0.905 23 Q HN 0.357 nan 8.270 nan 0.000 0.429 24 V N 1.201 121.028 119.914 -0.145 0.000 2.379 24 V HA -0.179 3.941 4.120 0.000 0.000 0.245 24 V C 2.207 178.272 176.094 -0.048 0.000 1.044 24 V CA 1.469 63.713 62.300 -0.093 0.000 1.036 24 V CB -0.357 31.452 31.823 -0.024 0.000 0.664 24 V HN 0.235 nan 8.190 nan 0.000 0.453 25 E N -0.241 119.908 120.200 -0.086 0.000 2.077 25 E HA -0.182 4.168 4.350 0.000 0.000 0.193 25 E C 2.195 178.879 176.600 0.140 0.000 0.989 25 E CA 1.389 57.787 56.400 -0.003 0.000 0.800 25 E CB -0.453 29.221 29.700 -0.043 0.000 0.746 25 E HN 0.664 nan 8.360 nan 0.000 0.452 26 Y N 1.039 121.373 120.300 0.056 0.000 2.274 26 Y HA -0.091 4.459 4.550 0.000 0.000 0.290 26 Y C 2.699 178.606 175.900 0.012 0.000 1.145 26 Y CA 0.626 58.751 58.100 0.041 0.000 1.203 26 Y CB -1.153 37.333 38.460 0.043 0.000 0.984 26 Y HN -0.002 nan 8.280 nan 0.000 0.533 27 S N -0.049 115.732 115.700 0.134 0.000 2.356 27 S HA -0.139 4.331 4.470 0.000 0.000 0.223 27 S C 2.035 176.677 174.600 0.070 0.000 1.032 27 S CA 0.910 59.145 58.200 0.058 0.000 1.005 27 S CB -0.382 62.807 63.200 -0.017 0.000 0.867 27 S HN 0.230 nan 8.310 nan 0.000 0.449 28 L N 2.112 123.382 121.223 0.077 0.000 2.187 28 L HA 0.003 4.343 4.340 0.000 0.000 0.213 28 L C 2.595 179.513 176.870 0.079 0.000 1.100 28 L CA 1.580 56.468 54.840 0.080 0.000 0.765 28 L CB -1.049 41.059 42.059 0.081 0.000 0.904 28 L HN 0.327 nan 8.230 nan 0.000 0.437 29 E N -0.673 119.582 120.200 0.093 0.000 2.106 29 E HA -0.093 4.257 4.350 0.000 0.000 0.192 29 E C 2.310 178.940 176.600 0.049 0.000 0.984 29 E CA 1.217 57.661 56.400 0.073 0.000 0.806 29 E CB -0.245 29.503 29.700 0.080 0.000 0.750 29 E HN 0.446 nan 8.360 nan 0.000 0.458 30 A N 1.189 124.040 122.820 0.051 0.000 1.933 30 A HA -0.114 4.206 4.320 0.000 0.000 0.218 30 A C 2.278 179.883 177.584 0.035 0.000 1.175 30 A CA 0.896 52.954 52.037 0.035 0.000 0.628 30 A CB -0.592 18.429 19.000 0.035 0.000 0.814 30 A HN 0.173 nan 8.150 nan 0.000 0.444 31 I N -0.680 119.917 120.570 0.045 0.000 2.493 31 I HA -0.225 3.945 4.170 0.000 0.000 0.254 31 I C 2.228 178.364 176.117 0.033 0.000 1.160 31 I CA 1.193 62.520 61.300 0.045 0.000 1.445 31 I CB -0.211 37.828 38.000 0.066 0.000 1.086 31 I HN 0.306 nan 8.210 nan 0.000 0.433 32 K N 0.754 121.173 120.400 0.032 0.000 2.148 32 K HA -0.044 4.276 4.320 0.000 0.000 0.204 32 K C 1.858 178.464 176.600 0.011 0.000 1.050 32 K CA 1.033 57.332 56.287 0.020 0.000 0.942 32 K CB -0.017 32.498 32.500 0.023 0.000 0.724 32 K HN 0.329 nan 8.250 nan 0.000 0.446 33 L N 0.635 121.866 121.223 0.014 0.000 2.552 33 L HA 0.035 4.375 4.340 0.000 0.000 0.227 33 L C 1.325 178.198 176.870 0.006 0.000 1.146 33 L CA -0.321 54.523 54.840 0.008 0.000 0.858 33 L CB -0.463 41.601 42.059 0.008 0.000 0.969 33 L HN 0.109 nan 8.230 nan 0.000 0.451 34 G N -0.521 108.284 108.800 0.008 0.000 2.599 34 G HA2 0.235 4.195 3.960 0.000 0.000 0.264 34 G HA3 0.235 4.195 3.960 0.000 0.000 0.264 34 G C -0.076 174.824 174.900 -0.001 0.000 1.200 34 G CA -0.372 44.732 45.100 0.006 0.000 0.896 34 G HN 0.059 nan 8.290 nan 0.000 0.536 35 S N -0.642 115.056 115.700 -0.003 0.000 2.572 35 S HA 0.257 4.727 4.470 0.000 0.000 0.279 35 S C 0.786 175.377 174.600 -0.014 0.000 1.341 35 S CA -0.207 57.988 58.200 -0.007 0.000 1.043 35 S CB 0.724 63.921 63.200 -0.005 0.000 0.887 35 S HN 0.641 nan 8.310 nan 0.000 0.516 36 T N 2.743 117.285 114.554 -0.019 0.000 2.919 36 T HA 0.495 4.845 4.350 0.000 0.000 0.302 36 T C 0.062 174.742 174.700 -0.034 0.000 1.031 36 T CA -0.275 61.806 62.100 -0.031 0.000 1.127 36 T CB 0.636 69.485 68.868 -0.031 0.000 0.952 36 T HN 0.730 nan 8.240 nan 0.000 0.540 37 A N 3.110 125.901 122.820 -0.049 0.000 2.455 37 A HA 0.796 5.116 4.320 0.000 0.000 0.300 37 A C -0.939 176.601 177.584 -0.073 0.000 1.040 37 A CA -0.743 51.265 52.037 -0.049 0.000 0.697 37 A CB 1.054 20.030 19.000 -0.040 0.000 1.265 37 A HN 0.798 nan 8.150 nan 0.000 0.407 38 I N 1.113 121.645 120.570 -0.064 0.000 2.730 38 I HA 0.686 4.856 4.170 0.000 0.000 0.298 38 I C 0.381 176.462 176.117 -0.060 0.000 1.089 38 I CA -0.692 60.562 61.300 -0.076 0.000 1.041 38 I CB 2.836 40.800 38.000 -0.059 0.000 1.235 38 I HN 0.787 nan 8.210 nan 0.000 0.423 39 G N 5.910 114.669 108.800 -0.068 0.000 2.662 39 G HA2 0.756 4.716 3.960 0.000 0.000 0.302 39 G HA3 0.756 4.716 3.960 0.000 0.000 0.302 39 G C -1.315 173.571 174.900 -0.023 0.000 1.389 39 G CA -0.304 44.775 45.100 -0.036 0.000 0.998 39 G HN 0.280 nan 8.290 nan 0.000 0.502 40 I N 1.349 121.928 120.570 0.015 0.000 2.499 40 I HA 0.554 4.724 4.170 0.000 0.000 0.288 40 I C 0.172 176.345 176.117 0.092 0.000 1.048 40 I CA -1.207 60.136 61.300 0.072 0.000 1.062 40 I CB 1.386 39.457 38.000 0.118 0.000 1.238 40 I HN 0.600 nan 8.210 nan 0.000 0.426 41 A N 4.938 127.834 122.820 0.128 0.000 2.292 41 A HA 0.848 5.168 4.320 0.000 0.000 0.319 41 A C 0.188 177.934 177.584 0.270 0.000 1.206 41 A CA -0.292 51.832 52.037 0.145 0.000 0.835 41 A CB 0.901 19.962 19.000 0.101 0.000 1.164 41 A HN 0.823 nan 8.150 nan 0.000 0.505 42 T N -0.878 113.753 114.554 0.129 0.000 2.838 42 T HA 0.463 4.813 4.350 0.000 0.000 0.292 42 T C 0.274 175.004 174.700 0.050 0.000 1.113 42 T CA -0.733 61.432 62.100 0.110 0.000 1.008 42 T CB 1.252 70.127 68.868 0.011 0.000 1.259 42 T HN 0.445 nan 8.240 nan 0.000 0.520 43 K N -0.049 120.400 120.400 0.080 0.000 2.525 43 K HA 0.135 4.455 4.320 0.000 0.000 0.192 43 K C 0.969 177.623 176.600 0.090 0.000 1.029 43 K CA 0.550 56.935 56.287 0.164 0.000 1.029 43 K CB 0.107 32.690 32.500 0.138 0.000 0.814 43 K HN 0.614 nan 8.250 nan 0.000 0.503 44 E N -0.002 120.116 120.200 -0.137 0.000 2.583 44 E HA 0.135 4.485 4.350 0.000 0.000 0.213 44 E C 0.103 176.380 176.600 -0.540 0.000 0.989 44 E CA -0.394 55.892 56.400 -0.190 0.000 0.991 44 E CB 1.184 30.829 29.700 -0.093 0.000 1.040 44 E HN 0.333 nan 8.360 nan 0.000 0.481 45 G N -0.094 108.012 108.800 -1.158 0.000 2.353 45 G HA2 -0.032 3.928 3.960 0.000 0.000 0.424 45 G HA3 -0.032 3.928 3.960 0.000 0.000 0.424 45 G C -1.424 173.169 174.900 -0.511 0.000 1.320 45 G CA -0.915 43.447 45.100 -1.230 0.000 0.995 45 G HN -0.010 nan 8.290 nan 0.000 0.580 46 V N -0.333 119.465 119.914 -0.192 0.000 2.604 46 V HA 0.720 4.840 4.120 0.000 0.000 0.305 46 V C 0.236 176.326 176.094 -0.007 0.000 1.043 46 V CA -0.802 61.487 62.300 -0.018 0.000 0.888 46 V CB 1.662 33.545 31.823 0.100 0.000 0.995 46 V HN 0.891 nan 8.190 nan 0.000 0.429 47 V N 5.285 125.192 119.914 -0.012 0.000 2.547 47 V HA 0.578 4.698 4.120 0.000 0.000 0.299 47 V C -0.702 175.366 176.094 -0.043 0.000 1.040 47 V CA -0.616 61.652 62.300 -0.055 0.000 0.913 47 V CB 1.746 33.537 31.823 -0.053 0.000 0.992 47 V HN 0.582 nan 8.190 nan 0.000 0.449 48 L N 3.547 124.721 121.223 -0.082 0.000 2.406 48 L HA 0.873 5.213 4.340 0.000 0.000 0.272 48 L C 0.185 177.000 176.870 -0.091 0.000 0.980 48 L CA 0.214 55.029 54.840 -0.041 0.000 0.831 48 L CB 1.701 43.785 42.059 0.042 0.000 1.253 48 L HN 0.792 nan 8.230 nan 0.000 0.406 49 G N 2.493 111.251 108.800 -0.069 0.000 2.563 49 G HA2 0.742 4.702 3.960 0.000 0.000 0.302 49 G HA3 0.742 4.702 3.960 0.000 0.000 0.302 49 G C -1.480 173.393 174.900 -0.045 0.000 1.301 49 G CA -0.461 44.595 45.100 -0.074 0.000 0.965 49 G HN 0.693 nan 8.290 nan 0.000 0.480 50 V N -1.606 118.286 119.914 -0.037 0.000 3.159 50 V HA 0.781 4.901 4.120 0.000 0.000 0.308 50 V C -0.661 175.421 176.094 -0.019 0.000 1.190 50 V CA -1.210 61.076 62.300 -0.024 0.000 1.037 50 V CB 1.992 33.807 31.823 -0.013 0.000 1.060 50 V HN 0.858 nan 8.190 nan 0.000 0.437 51 E N 1.218 121.409 120.200 -0.015 0.000 2.115 51 E HA 0.358 4.708 4.350 0.000 0.000 0.282 51 E C 0.212 176.809 176.600 -0.006 0.000 0.987 51 E CA -0.625 55.769 56.400 -0.011 0.000 0.797 51 E CB 1.786 31.479 29.700 -0.012 0.000 1.086 51 E HN 0.709 nan 8.360 nan 0.000 0.397 52 K N 2.701 123.099 120.400 -0.003 0.000 2.002 52 K HA -0.123 4.197 4.320 0.000 0.000 0.209 52 K C 0.431 177.031 176.600 0.000 0.000 1.048 52 K CA 1.171 57.458 56.287 0.000 0.000 0.930 52 K CB -0.127 32.375 32.500 0.003 0.000 0.714 52 K HN 0.657 nan 8.250 nan 0.000 0.438 53 R N -0.396 120.104 120.500 -0.000 0.000 3.152 53 R HA -0.198 4.142 4.340 0.000 0.000 0.252 53 R C -1.188 175.113 176.300 0.001 0.000 0.930 53 R CA 0.149 56.249 56.100 -0.000 0.000 0.642 53 R CB -1.745 28.554 30.300 -0.001 0.000 1.205 53 R HN 0.301 nan 8.270 nan 0.000 0.452 54 A N 1.053 123.874 122.820 0.002 0.000 2.425 54 A HA 0.244 4.564 4.320 0.000 0.000 0.242 54 A C 1.500 179.086 177.584 0.002 0.000 1.077 54 A CA 0.371 52.410 52.037 0.003 0.000 0.781 54 A CB 0.506 19.509 19.000 0.003 0.000 1.020 54 A HN 0.685 nan 8.150 nan 0.000 0.494 55 T N -1.699 112.857 114.554 0.002 0.000 3.107 55 T HA 0.363 4.713 4.350 0.000 0.000 0.249 55 T C 0.468 175.169 174.700 0.002 0.000 1.096 55 T CA 0.585 62.686 62.100 0.002 0.000 1.012 55 T CB -0.262 68.608 68.868 0.002 0.000 0.977 55 T HN 1.212 nan 8.240 nan 0.000 0.527 56 S N 1.018 116.719 115.700 0.002 0.000 2.543 56 S HA 0.456 4.926 4.470 0.000 0.000 0.274 56 S C -2.463 172.138 174.600 0.002 0.000 1.149 56 S CA -1.046 57.155 58.200 0.002 0.000 0.866 56 S CB 1.979 65.180 63.200 0.002 0.000 1.111 56 S HN -0.064 nan 8.310 nan 0.000 0.457 57 P HA 0.008 nan 4.420 nan 0.000 0.222 57 P C 1.289 178.590 177.300 0.003 0.000 1.147 57 P CA 0.745 63.847 63.100 0.002 0.000 0.790 57 P CB 0.030 31.731 31.700 0.002 0.000 0.780 58 L N -1.067 120.157 121.223 0.003 0.000 2.395 58 L HA 0.062 4.402 4.340 0.000 0.000 0.218 58 L C 1.483 178.355 176.870 0.004 0.000 1.130 58 L CA -0.104 54.738 54.840 0.003 0.000 0.826 58 L CB -0.313 41.748 42.059 0.003 0.000 0.941 58 L HN 0.047 nan 8.230 nan 0.000 0.451 59 L N 2.063 123.288 121.223 0.004 0.000 2.361 59 L HA 0.110 4.450 4.340 0.000 0.000 0.278 59 L C 0.104 176.977 176.870 0.005 0.000 1.113 59 L CA 0.409 55.252 54.840 0.005 0.000 0.849 59 L CB 0.535 42.597 42.059 0.005 0.000 1.155 59 L HN 0.211 nan 8.230 nan 0.000 0.452 60 E N 3.325 123.529 120.200 0.006 0.000 2.081 60 E HA -0.026 4.324 4.350 0.000 0.000 0.270 60 E C 1.382 177.987 176.600 0.008 0.000 1.180 60 E CA 0.263 56.668 56.400 0.007 0.000 0.926 60 E CB 0.564 30.269 29.700 0.007 0.000 1.035 60 E HN 0.772 nan 8.360 nan 0.000 0.418 61 S N 3.330 119.035 115.700 0.008 0.000 2.407 61 S HA -0.251 4.219 4.470 0.000 0.000 0.235 61 S C 1.303 175.909 174.600 0.011 0.000 1.036 61 S CA 1.806 60.011 58.200 0.008 0.000 1.013 61 S CB -0.201 63.004 63.200 0.008 0.000 0.820 61 S HN 0.599 nan 8.310 nan 0.000 0.476 62 D N 1.876 122.283 120.400 0.012 0.000 2.363 62 D HA 0.004 4.644 4.640 0.000 0.000 0.226 62 D C 1.692 178.002 176.300 0.016 0.000 1.020 62 D CA 0.838 54.847 54.000 0.015 0.000 0.892 62 D CB -0.691 40.119 40.800 0.016 0.000 0.900 62 D HN 0.661 nan 8.370 nan 0.000 0.531 63 S N -0.279 115.430 115.700 0.014 0.000 2.593 63 S HA 0.094 4.564 4.470 0.000 0.000 0.217 63 S C 0.701 175.309 174.600 0.014 0.000 0.966 63 S CA -0.590 57.619 58.200 0.014 0.000 0.914 63 S CB -0.308 62.899 63.200 0.011 0.000 0.776 63 S HN 0.070 nan 8.310 nan 0.000 0.523 64 I N 2.883 123.461 120.570 0.013 0.000 2.301 64 I HA 0.357 4.527 4.170 0.000 0.000 0.292 64 I C 0.252 176.378 176.117 0.016 0.000 1.046 64 I CA 0.103 61.411 61.300 0.013 0.000 1.282 64 I CB 0.562 38.568 38.000 0.010 0.000 1.409 64 I HN 0.420 nan 8.210 nan 0.000 0.484 65 E N 6.857 127.067 120.200 0.017 0.000 2.256 65 E HA 0.253 4.603 4.350 0.000 0.000 0.243 65 E C -0.007 176.604 176.600 0.018 0.000 0.925 65 E CA -0.225 56.188 56.400 0.023 0.000 0.748 65 E CB 0.641 30.355 29.700 0.023 0.000 1.206 65 E HN 0.468 nan 8.360 nan 0.000 0.428 66 K N 3.226 123.638 120.400 0.020 0.000 2.374 66 K HA 0.328 4.648 4.320 0.000 0.000 0.202 66 K C -0.006 176.608 176.600 0.024 0.000 1.040 66 K CA 0.057 56.352 56.287 0.014 0.000 1.085 66 K CB 0.808 33.312 32.500 0.008 0.000 0.873 66 K HN 0.428 nan 8.250 nan 0.000 0.539 67 I N 2.002 122.602 120.570 0.050 0.000 2.447 67 I HA 0.221 4.391 4.170 0.000 0.000 0.287 67 I C -0.706 175.484 176.117 0.121 0.000 1.023 67 I CA -1.190 60.170 61.300 0.100 0.000 1.083 67 I CB 1.965 40.051 38.000 0.143 0.000 1.245 67 I HN -0.261 nan 8.210 nan 0.000 0.434 68 V N 1.909 121.840 119.914 0.028 0.000 3.040 68 V HA 0.577 4.697 4.120 0.000 0.000 0.312 68 V C -0.608 175.250 176.094 -0.393 0.000 1.115 68 V CA -0.787 61.476 62.300 -0.062 0.000 0.998 68 V CB 1.995 33.775 31.823 -0.071 0.000 1.042 68 V HN 0.808 nan 8.190 nan 0.000 0.433 69 E N 1.699 121.672 120.200 -0.379 0.000 2.259 69 E HA 0.373 4.723 4.350 0.000 0.000 0.281 69 E C -0.066 176.326 176.600 -0.346 0.000 1.027 69 E CA -0.702 55.328 56.400 -0.617 0.000 0.838 69 E CB 1.404 30.979 29.700 -0.208 0.000 1.066 69 E HN 0.703 nan 8.360 nan 0.000 0.401 70 I N 2.374 122.721 120.570 -0.371 0.000 2.729 70 I HA 0.152 4.322 4.170 0.000 0.000 0.256 70 I C 0.659 176.680 176.117 -0.161 0.000 1.115 70 I CA 0.683 61.843 61.300 -0.232 0.000 1.446 70 I CB -0.368 37.486 38.000 -0.244 0.000 1.176 70 I HN 0.576 nan 8.210 nan 0.000 0.446 71 D N -1.163 119.138 120.400 -0.166 0.000 2.692 71 D HA 0.231 4.871 4.640 0.000 0.000 0.303 71 D C 0.713 177.042 176.300 0.050 0.000 1.278 71 D CA -0.555 53.431 54.000 -0.023 0.000 0.852 71 D CB 1.559 42.387 40.800 0.046 0.000 1.375 71 D HN -0.264 nan 8.370 nan 0.000 0.453 72 R N -0.579 120.040 120.500 0.199 0.000 2.159 72 R HA -0.145 4.195 4.340 0.000 0.000 0.237 72 R C 1.241 177.719 176.300 0.297 0.000 1.131 72 R CA 1.441 57.680 56.100 0.232 0.000 0.982 72 R CB -0.154 30.263 30.300 0.195 0.000 0.868 72 R HN 0.454 nan 8.270 nan 0.000 0.453 73 H N -2.018 117.116 119.070 0.106 0.000 2.594 73 H HA 0.306 4.862 4.556 0.000 0.000 0.279 73 H C -0.005 175.403 175.328 0.133 0.000 1.042 73 H CA -0.241 55.892 56.048 0.142 0.000 1.177 73 H CB 0.095 29.931 29.762 0.124 0.000 1.524 73 H HN 0.054 nan 8.280 nan 0.000 0.537 74 I N 0.757 121.174 120.570 -0.256 0.000 2.607 74 I HA 0.535 4.705 4.170 0.000 0.000 0.290 74 I C -0.185 175.731 176.117 -0.335 0.000 1.129 74 I CA -0.965 60.172 61.300 -0.272 0.000 1.042 74 I CB 2.574 40.313 38.000 -0.434 0.000 1.242 74 I HN 0.229 nan 8.210 nan 0.000 0.421 75 G N 3.309 111.931 108.800 -0.296 0.000 2.658 75 G HA2 0.731 4.691 3.960 0.000 0.000 0.292 75 G HA3 0.731 4.691 3.960 0.000 0.000 0.292 75 G C -1.621 173.115 174.900 -0.274 0.000 1.320 75 G CA -0.675 43.982 45.100 -0.739 0.000 0.933 75 G HN 0.845 nan 8.290 nan 0.000 0.476 76 C N -0.439 118.711 119.300 -0.250 0.000 3.082 76 C HA 0.923 5.383 4.460 0.000 0.000 0.324 76 C C -0.199 174.780 174.990 -0.019 0.000 1.210 76 C CA 0.003 58.974 59.018 -0.078 0.000 1.366 76 C CB 0.787 28.466 27.740 -0.102 0.000 1.756 76 C HN 1.615 nan 8.230 nan 0.000 0.485 77 A N 5.406 128.234 122.820 0.013 0.000 2.355 77 A HA 0.955 5.275 4.320 0.000 0.000 0.324 77 A C -0.451 177.136 177.584 0.005 0.000 1.117 77 A CA -0.538 51.509 52.037 0.017 0.000 0.785 77 A CB 1.330 20.342 19.000 0.021 0.000 1.254 77 A HN 1.673 nan 8.150 nan 0.000 0.453 78 M N 0.133 119.733 119.600 -0.000 0.000 2.644 78 M HA 0.852 5.332 4.480 0.000 0.000 0.304 78 M C -0.638 175.663 176.300 0.002 0.000 1.215 78 M CA -0.562 54.737 55.300 -0.002 0.000 0.871 78 M CB 2.171 34.763 32.600 -0.015 0.000 1.740 78 M HN 0.645 nan 8.290 nan 0.000 0.464 79 S N 0.344 116.049 115.700 0.009 0.000 2.603 79 S HA 0.850 5.320 4.470 0.000 0.000 0.274 79 S C -0.466 174.146 174.600 0.020 0.000 1.168 79 S CA 0.586 58.792 58.200 0.009 0.000 0.963 79 S CB 1.358 64.559 63.200 0.001 0.000 1.078 79 S HN 1.716 nan 8.310 nan 0.000 0.477 80 G N 3.136 111.946 108.800 0.017 0.000 2.301 80 G HA2 -0.036 3.924 3.960 0.000 0.000 0.194 80 G HA3 -0.036 3.924 3.960 0.000 0.000 0.194 80 G C -1.257 173.656 174.900 0.022 0.000 1.266 80 G CA -0.563 44.552 45.100 0.024 0.000 1.210 80 G HN 1.002 nan 8.290 nan 0.000 0.524 81 L N 2.686 123.927 121.223 0.029 0.000 2.415 81 L HA 0.207 4.547 4.340 0.000 0.000 0.269 81 L C 2.448 179.335 176.870 0.028 0.000 1.244 81 L CA 0.517 55.375 54.840 0.029 0.000 1.113 81 L CB -0.025 42.056 42.059 0.037 0.000 1.352 81 L HN 0.898 nan 8.230 nan 0.000 0.433 82 T N -1.817 112.747 114.554 0.017 0.000 2.822 82 T HA -0.261 4.089 4.350 0.000 0.000 0.270 82 T C 1.859 176.565 174.700 0.010 0.000 1.064 82 T CA 1.120 63.225 62.100 0.008 0.000 1.131 82 T CB 0.012 68.883 68.868 0.005 0.000 0.858 82 T HN 0.582 nan 8.240 nan 0.000 0.483 83 A N 2.009 124.840 122.820 0.019 0.000 1.972 83 A HA -0.083 4.237 4.320 0.000 0.000 0.219 83 A C 2.069 179.676 177.584 0.038 0.000 1.169 83 A CA 1.650 53.702 52.037 0.024 0.000 0.635 83 A CB -0.759 18.257 19.000 0.026 0.000 0.810 83 A HN 0.480 nan 8.150 nan 0.000 0.446 84 D N -0.179 120.255 120.400 0.057 0.000 2.310 84 D HA 0.059 4.699 4.640 0.000 0.000 0.212 84 D C 1.880 178.201 176.300 0.034 0.000 0.965 84 D CA 1.116 55.186 54.000 0.116 0.000 0.879 84 D CB -0.132 40.778 40.800 0.182 0.000 0.921 84 D HN 0.457 nan 8.370 nan 0.000 0.510 85 A N 0.329 123.128 122.820 -0.035 0.000 2.169 85 A HA -0.035 4.285 4.320 0.000 0.000 0.212 85 A C 1.985 179.510 177.584 -0.097 0.000 1.153 85 A CA 0.276 52.240 52.037 -0.121 0.000 0.756 85 A CB 0.008 18.953 19.000 -0.091 0.000 0.813 85 A HN -0.047 nan 8.150 nan 0.000 0.471 86 R N 1.028 121.506 120.500 -0.037 0.000 2.083 86 R HA -0.138 4.202 4.340 0.000 0.000 0.237 86 R C 2.493 178.782 176.300 -0.018 0.000 1.137 86 R CA 1.930 58.017 56.100 -0.022 0.000 0.951 86 R CB -1.499 28.803 30.300 0.003 0.000 0.851 86 R HN 0.694 nan 8.270 nan 0.000 0.434 87 S N 0.223 115.927 115.700 0.006 0.000 2.423 87 S HA -0.084 4.386 4.470 0.000 0.000 0.231 87 S C 2.119 176.714 174.600 -0.007 0.000 1.014 87 S CA 0.991 59.212 58.200 0.036 0.000 0.965 87 S CB -0.208 63.060 63.200 0.113 0.000 0.785 87 S HN 0.204 nan 8.310 nan 0.000 0.495 88 M N 0.718 120.233 119.600 -0.142 0.000 2.156 88 M HA 0.040 4.520 4.480 0.000 0.000 0.264 88 M C 1.923 178.165 176.300 -0.097 0.000 1.067 88 M CA 1.148 56.311 55.300 -0.228 0.000 1.131 88 M CB -0.466 31.854 32.600 -0.466 0.000 1.368 88 M HN 0.271 nan 8.290 nan 0.000 0.416 89 I N 0.404 120.918 120.570 -0.093 0.000 2.179 89 I HA -0.233 3.937 4.170 0.000 0.000 0.242 89 I C 2.399 178.490 176.117 -0.044 0.000 1.088 89 I CA 1.603 62.858 61.300 -0.075 0.000 1.357 89 I CB -1.423 36.533 38.000 -0.072 0.000 1.051 89 I HN 0.303 nan 8.210 nan 0.000 0.409 90 E N 0.972 121.161 120.200 -0.018 0.000 2.038 90 E HA -0.309 4.041 4.350 0.000 0.000 0.195 90 E C 2.319 178.922 176.600 0.004 0.000 1.000 90 E CA 2.020 58.417 56.400 -0.005 0.000 0.803 90 E CB -0.510 29.199 29.700 0.015 0.000 0.750 90 E HN 0.587 nan 8.360 nan 0.000 0.448 91 H N -0.520 118.519 119.070 -0.051 0.000 2.352 91 H HA -0.055 4.501 4.556 0.000 0.000 0.299 91 H C 1.789 177.078 175.328 -0.066 0.000 1.097 91 H CA 2.396 58.416 56.048 -0.046 0.000 1.311 91 H CB -0.376 29.363 29.762 -0.039 0.000 1.377 91 H HN 0.245 nan 8.280 nan 0.000 0.504 92 A N 0.840 123.669 122.820 0.016 0.000 1.877 92 A HA -0.175 4.145 4.320 0.000 0.000 0.216 92 A C 2.444 179.956 177.584 -0.121 0.000 1.186 92 A CA 1.712 53.713 52.037 -0.060 0.000 0.620 92 A CB -0.519 18.443 19.000 -0.064 0.000 0.822 92 A HN 0.514 nan 8.150 nan 0.000 0.443 93 R N -1.054 119.385 120.500 -0.102 0.000 2.081 93 R HA -0.078 4.262 4.340 0.000 0.000 0.235 93 R C 2.289 178.526 176.300 -0.104 0.000 1.131 93 R CA 1.800 57.844 56.100 -0.094 0.000 0.960 93 R CB -0.703 29.553 30.300 -0.073 0.000 0.856 93 R HN 0.524 nan 8.270 nan 0.000 0.436 94 T N 0.784 115.258 114.554 -0.133 0.000 2.746 94 T HA -0.125 4.225 4.350 0.000 0.000 0.267 94 T C 1.939 176.526 174.700 -0.188 0.000 1.039 94 T CA 1.383 63.392 62.100 -0.152 0.000 1.142 94 T CB -0.240 68.530 68.868 -0.163 0.000 0.866 94 T HN 0.381 nan 8.240 nan 0.000 0.444 95 A N 1.462 124.128 122.820 -0.258 0.000 1.908 95 A HA 0.106 4.426 4.320 0.000 0.000 0.218 95 A C 2.626 180.155 177.584 -0.092 0.000 1.181 95 A CA 1.942 53.850 52.037 -0.215 0.000 0.627 95 A CB -1.113 17.724 19.000 -0.270 0.000 0.818 95 A HN 0.510 nan 8.150 nan 0.000 0.445 96 A N -0.698 122.075 122.820 -0.079 0.000 1.873 96 A HA 0.030 4.350 4.320 0.000 0.000 0.215 96 A C 2.241 179.842 177.584 0.029 0.000 1.186 96 A CA 1.749 53.783 52.037 -0.005 0.000 0.616 96 A CB -0.946 18.046 19.000 -0.013 0.000 0.823 96 A HN 0.391 nan 8.150 nan 0.000 0.442 97 V N -0.274 119.624 119.914 -0.026 0.000 2.343 97 V HA -0.219 3.901 4.120 0.000 0.000 0.247 97 V C 2.740 178.776 176.094 -0.097 0.000 1.051 97 V CA 2.455 64.733 62.300 -0.038 0.000 1.036 97 V CB -1.263 30.526 31.823 -0.056 0.000 0.654 97 V HN 0.595 nan 8.190 nan 0.000 0.451 98 T N -1.156 113.296 114.554 -0.171 0.000 2.720 98 T HA -0.277 4.073 4.350 0.000 0.000 0.268 98 T C 1.844 176.303 174.700 -0.402 0.000 1.037 98 T CA 2.171 64.041 62.100 -0.383 0.000 1.144 98 T CB -0.385 68.238 68.868 -0.409 0.000 0.864 98 T HN 0.721 nan 8.240 nan 0.000 0.444 99 H N 1.491 120.454 119.070 -0.178 0.000 2.352 99 H HA -0.030 4.526 4.556 0.000 0.000 0.299 99 H C 2.392 177.774 175.328 0.090 0.000 1.097 99 H CA 1.840 57.917 56.048 0.048 0.000 1.311 99 H CB -0.220 29.603 29.762 0.102 0.000 1.377 99 H HN 0.268 nan 8.280 nan 0.000 0.504 100 N N 0.025 118.809 118.700 0.140 0.000 2.166 100 N HA -0.149 4.591 4.740 0.000 0.000 0.186 100 N C 1.999 177.507 175.510 -0.002 0.000 1.019 100 N CA 1.136 54.245 53.050 0.098 0.000 0.856 100 N CB -0.092 38.441 38.487 0.076 0.000 0.993 100 N HN 0.401 nan 8.380 nan 0.000 0.426 101 L N 0.584 121.752 121.223 -0.092 0.000 2.093 101 L HA -0.085 4.255 4.340 0.000 0.000 0.208 101 L C 1.694 178.556 176.870 -0.014 0.000 1.085 101 L CA 1.485 56.275 54.840 -0.083 0.000 0.755 101 L CB -0.907 41.060 42.059 -0.154 0.000 0.904 101 L HN 0.136 nan 8.230 nan 0.000 0.435 102 Y N -1.625 118.519 120.300 -0.261 0.000 2.337 102 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 102 Y C 1.589 177.063 175.900 -0.710 0.000 1.123 102 Y CA 0.656 58.435 58.100 -0.535 0.000 1.201 102 Y CB -0.685 37.301 38.460 -0.790 0.000 1.011 102 Y HN 0.261 nan 8.280 nan 0.000 0.545 103 Y N -1.041 119.217 120.300 -0.069 0.000 2.527 103 Y HA 0.213 4.763 4.550 0.000 0.000 0.247 103 Y C 0.298 176.175 175.900 -0.037 0.000 1.138 103 Y CA -0.454 57.583 58.100 -0.105 0.000 1.228 103 Y CB 0.475 38.774 38.460 -0.268 0.000 1.252 103 Y HN -0.079 nan 8.280 nan 0.000 0.531 104 D N 2.353 122.806 120.400 0.089 0.000 2.697 104 D HA -0.215 4.425 4.640 0.000 0.000 0.238 104 D C -0.266 176.089 176.300 0.092 0.000 1.152 104 D CA 1.696 55.739 54.000 0.071 0.000 0.666 104 D CB -0.715 40.116 40.800 0.052 0.000 1.037 104 D HN 0.757 nan 8.370 nan 0.000 0.423 105 E N -1.556 118.722 120.200 0.130 0.000 2.432 105 E HA 0.455 4.805 4.350 0.000 0.000 0.279 105 E C -1.473 175.215 176.600 0.148 0.000 1.099 105 E CA -1.113 55.358 56.400 0.119 0.000 0.859 105 E CB 0.405 30.189 29.700 0.141 0.000 1.402 105 E HN -0.106 nan 8.360 nan 0.000 0.451 106 D N 0.815 121.223 120.400 0.013 0.000 2.304 106 D HA 0.317 4.957 4.640 0.000 0.000 0.247 106 D C -0.392 175.861 176.300 -0.078 0.000 1.089 106 D CA -0.322 53.602 54.000 -0.127 0.000 0.910 106 D CB 1.197 41.684 40.800 -0.522 0.000 1.199 106 D HN 0.460 nan 8.370 nan 0.000 0.426 107 I N 1.344 121.864 120.570 -0.083 0.000 2.575 107 I HA 0.048 4.218 4.170 0.000 0.000 0.285 107 I C 0.251 176.300 176.117 -0.114 0.000 1.085 107 I CA -0.283 60.759 61.300 -0.431 0.000 1.403 107 I CB 0.304 38.109 38.000 -0.325 0.000 1.409 107 I HN 0.190 nan 8.210 nan 0.000 0.557 108 N N 4.506 123.080 118.700 -0.210 0.000 2.492 108 N HA 0.038 4.778 4.740 0.000 0.000 0.260 108 N C 1.104 176.568 175.510 -0.076 0.000 1.215 108 N CA -0.476 52.522 53.050 -0.087 0.000 0.923 108 N CB 1.391 39.820 38.487 -0.097 0.000 1.092 108 N HN 0.503 nan 8.380 nan 0.000 0.448 109 V N 1.721 121.630 119.914 -0.007 0.000 2.380 109 V HA -0.250 3.870 4.120 0.000 0.000 0.251 109 V C 2.233 178.221 176.094 -0.177 0.000 1.063 109 V CA 1.648 63.937 62.300 -0.018 0.000 1.055 109 V CB -0.530 31.393 31.823 0.167 0.000 0.657 109 V HN 0.782 nan 8.190 nan 0.000 0.455 110 E N 0.110 120.213 120.200 -0.161 0.000 2.106 110 E HA -0.166 4.184 4.350 0.000 0.000 0.192 110 E C 2.386 178.739 176.600 -0.412 0.000 0.984 110 E CA 1.484 57.631 56.400 -0.421 0.000 0.806 110 E CB 0.012 29.674 29.700 -0.063 0.000 0.750 110 E HN 0.629 nan 8.360 nan 0.000 0.458 111 S N 1.415 116.967 115.700 -0.246 0.000 2.368 111 S HA -0.101 4.369 4.470 0.000 0.000 0.224 111 S C 1.843 176.294 174.600 -0.248 0.000 1.029 111 S CA 0.527 58.601 58.200 -0.210 0.000 0.988 111 S CB -0.242 62.860 63.200 -0.163 0.000 0.838 111 S HN 0.308 nan 8.310 nan 0.000 0.462 112 L N 2.009 123.080 121.223 -0.253 0.000 2.046 112 L HA -0.116 4.224 4.340 0.000 0.000 0.208 112 L C 2.013 178.700 176.870 -0.304 0.000 1.077 112 L CA 1.949 56.653 54.840 -0.226 0.000 0.747 112 L CB -1.860 40.076 42.059 -0.204 0.000 0.896 112 L HN 0.283 nan 8.230 nan 0.000 0.432 113 T N -0.223 114.037 114.554 -0.490 0.000 2.737 113 T HA -0.219 4.131 4.350 0.000 0.000 0.265 113 T C 1.724 175.917 174.700 -0.844 0.000 1.038 113 T CA 1.659 63.343 62.100 -0.693 0.000 1.144 113 T CB -0.113 68.102 68.868 -1.089 0.000 0.866 113 T HN 0.307 nan 8.240 nan 0.000 0.434 114 Q N 1.300 120.543 119.800 -0.928 0.000 2.135 114 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 114 Q C 2.388 178.214 176.000 -0.289 0.000 0.981 114 Q CA 1.952 57.350 55.803 -0.676 0.000 0.856 114 Q CB -0.786 27.758 28.738 -0.323 0.000 0.902 114 Q HN 0.441 nan 8.270 nan 0.000 0.425 115 S N -1.564 114.017 115.700 -0.198 0.000 2.368 115 S HA -0.072 4.398 4.470 0.000 0.000 0.224 115 S C 1.810 176.405 174.600 -0.008 0.000 1.029 115 S CA 1.162 59.356 58.200 -0.010 0.000 0.988 115 S CB -0.306 62.937 63.200 0.071 0.000 0.838 115 S HN 0.299 nan 8.310 nan 0.000 0.462 116 V N 1.040 120.897 119.914 -0.095 0.000 2.358 116 V HA -0.173 3.947 4.120 0.000 0.000 0.246 116 V C 2.564 178.554 176.094 -0.173 0.000 1.047 116 V CA 1.749 63.959 62.300 -0.151 0.000 1.035 116 V CB -0.942 30.787 31.823 -0.156 0.000 0.658 116 V HN 0.653 nan 8.190 nan 0.000 0.452 117 C N 0.115 119.313 119.300 -0.169 0.000 2.437 117 C HA -0.096 4.364 4.460 0.000 0.000 0.283 117 C C 2.279 177.270 174.990 0.001 0.000 1.424 117 C CA 0.478 59.461 59.018 -0.059 0.000 1.782 117 C CB -1.204 26.524 27.740 -0.020 0.000 1.833 117 C HN 0.578 nan 8.230 nan 0.000 0.532 118 D N 0.774 121.151 120.400 -0.038 0.000 2.269 118 D HA -0.012 4.628 4.640 0.000 0.000 0.208 118 D C 1.979 178.278 176.300 -0.001 0.000 0.963 118 D CA 0.818 54.815 54.000 -0.005 0.000 0.864 118 D CB -0.146 40.652 40.800 -0.004 0.000 0.936 118 D HN 0.481 nan 8.370 nan 0.000 0.505 119 L N 0.161 121.370 121.223 -0.023 0.000 2.179 119 L HA 0.042 4.382 4.340 0.000 0.000 0.208 119 L C 2.511 179.502 176.870 0.202 0.000 1.096 119 L CA 0.514 55.391 54.840 0.062 0.000 0.779 119 L CB -0.526 41.578 42.059 0.075 0.000 0.922 119 L HN -0.071 nan 8.230 nan 0.000 0.443 120 A N 1.297 124.265 122.820 0.247 0.000 1.873 120 A HA -0.265 4.055 4.320 0.000 0.000 0.219 120 A C 2.062 179.800 177.584 0.256 0.000 1.269 120 A CA 2.067 54.273 52.037 0.281 0.000 0.671 120 A CB -1.078 18.045 19.000 0.204 0.000 0.842 120 A HN 0.421 nan 8.150 nan 0.000 0.460 121 L N -0.816 120.530 121.223 0.205 0.000 2.627 121 L HA 0.039 4.379 4.340 0.000 0.000 0.233 121 L C 0.887 177.740 176.870 -0.027 0.000 1.144 121 L CA -0.074 54.878 54.840 0.186 0.000 0.892 121 L CB -0.282 41.798 42.059 0.036 0.000 1.039 121 L HN 0.291 nan 8.230 nan 0.000 0.442 122 R N 1.385 121.922 120.500 0.061 0.000 4.576 122 R HA 0.175 4.515 4.340 0.000 0.000 0.185 122 R C -0.647 175.664 176.300 0.019 0.000 1.837 122 R CA -0.010 56.076 56.100 -0.023 0.000 1.520 122 R CB -0.486 29.815 30.300 0.000 0.000 1.403 122 R HN 0.134 nan 8.270 nan 0.000 0.831 126 R N 2.175 122.651 120.500 -0.039 0.000 2.853 126 R HA 0.113 4.453 4.340 0.000 0.000 0.238 126 R C -0.147 176.134 176.300 -0.032 0.000 1.538 126 R CA -0.402 55.671 56.100 -0.046 0.000 1.166 126 R CB -0.251 29.992 30.300 -0.096 0.000 1.201 126 R HN 0.125 nan 8.270 nan 0.000 0.606 127 L N 3.890 125.104 121.223 -0.015 0.000 2.389 127 L HA 0.356 4.696 4.340 0.000 0.000 0.265 127 L C -0.741 176.125 176.870 -0.006 0.000 1.167 127 L CA 0.016 54.852 54.840 -0.008 0.000 1.045 127 L CB 0.084 42.142 42.059 -0.002 0.000 1.351 127 L HN 0.680 nan 8.230 nan 0.000 0.419 128 M N 1.548 121.147 119.600 -0.001 0.000 2.274 128 M HA 0.179 4.659 4.480 0.000 0.000 0.272 128 M C 0.738 177.053 176.300 0.026 0.000 1.053 128 M CA -0.142 55.148 55.300 -0.017 0.000 0.978 128 M CB 2.151 34.712 32.600 -0.065 0.000 1.836 128 M HN 0.452 nan 8.290 nan 0.000 0.484 129 S N 4.008 119.707 115.700 -0.001 0.000 2.453 129 S HA 0.060 4.530 4.470 0.000 0.000 0.231 129 S C 0.493 175.105 174.600 0.020 0.000 1.005 129 S CA 0.514 58.725 58.200 0.019 0.000 0.949 129 S CB -0.102 63.097 63.200 -0.002 0.000 0.774 129 S HN 0.804 nan 8.310 nan 0.000 0.510 130 R N -0.719 119.732 120.500 -0.082 0.000 2.734 130 R HA 0.675 5.015 4.340 0.000 0.000 0.271 130 R C -3.681 172.294 176.300 -0.542 0.000 1.021 130 R CA -2.176 53.770 56.100 -0.257 0.000 0.893 130 R CB 0.009 30.200 30.300 -0.183 0.000 1.244 130 R HN -0.044 nan 8.270 nan 0.000 0.464 131 P HA 0.148 nan 4.420 nan 0.000 0.274 131 P C -0.884 176.143 177.300 -0.455 0.000 1.256 131 P CA -0.327 62.256 63.100 -0.861 0.000 0.795 131 P CB 0.290 31.474 31.700 -0.860 0.000 1.038 132 F N -0.419 119.429 119.950 -0.169 0.000 2.471 132 F HA 0.321 4.848 4.527 0.000 0.000 0.353 132 F C 1.825 177.577 175.800 -0.080 0.000 1.113 132 F CA 0.275 58.220 58.000 -0.092 0.000 1.262 132 F CB 0.205 39.171 39.000 -0.057 0.000 1.146 132 F HN 0.292 nan 8.300 nan 0.000 0.578 133 G N 2.211 111.098 108.800 0.145 0.000 3.949 133 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 133 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 133 G C -1.110 173.837 174.900 0.078 0.000 1.286 133 G CA -0.080 45.065 45.100 0.076 0.000 1.171 133 G HN 0.504 nan 8.290 nan 0.000 0.586 134 V N -0.487 119.482 119.914 0.092 0.000 3.012 134 V HA 0.838 4.958 4.120 0.000 0.000 0.307 134 V C -1.069 175.053 176.094 0.047 0.000 1.166 134 V CA -0.525 61.806 62.300 0.052 0.000 0.974 134 V CB 2.029 33.863 31.823 0.019 0.000 1.040 134 V HN 0.519 nan 8.190 nan 0.000 0.428 135 A N 6.026 128.883 122.820 0.062 0.000 2.330 135 A HA 0.988 5.308 4.320 0.000 0.000 0.329 135 A C -1.258 176.376 177.584 0.084 0.000 1.135 135 A CA -0.707 51.391 52.037 0.102 0.000 0.817 135 A CB 1.391 20.528 19.000 0.228 0.000 1.269 135 A HN 0.935 nan 8.150 nan 0.000 0.469 136 L N 0.655 121.942 121.223 0.107 0.000 2.371 136 L HA 0.542 4.882 4.340 0.000 0.000 0.262 136 L C -1.054 175.911 176.870 0.159 0.000 1.006 136 L CA -0.489 54.398 54.840 0.078 0.000 0.818 136 L CB 2.015 44.072 42.059 -0.003 0.000 1.354 136 L HN 0.548 nan 8.230 nan 0.000 0.415 137 L N 3.272 124.556 121.223 0.101 0.000 2.318 137 L HA 0.472 4.812 4.340 0.000 0.000 0.277 137 L C -0.980 175.950 176.870 0.101 0.000 1.008 137 L CA -0.509 54.401 54.840 0.117 0.000 0.846 137 L CB 1.680 43.766 42.059 0.045 0.000 1.220 137 L HN 0.392 nan 8.230 nan 0.000 0.423 138 I N 3.350 124.012 120.570 0.154 0.000 2.315 138 I HA 0.537 4.707 4.170 0.000 0.000 0.291 138 I C 0.339 176.569 176.117 0.187 0.000 1.006 138 I CA 0.159 61.530 61.300 0.118 0.000 1.265 138 I CB 1.701 39.749 38.000 0.079 0.000 1.387 138 I HN 0.555 nan 8.210 nan 0.000 0.475 139 A N 4.234 127.131 122.820 0.128 0.000 2.386 139 A HA 1.003 5.323 4.320 0.000 0.000 0.311 139 A C -0.122 177.559 177.584 0.162 0.000 1.068 139 A CA -0.100 52.036 52.037 0.164 0.000 0.743 139 A CB 1.503 20.596 19.000 0.155 0.000 1.258 139 A HN 0.861 nan 8.150 nan 0.000 0.429 140 G N 0.218 109.146 108.800 0.214 0.000 2.428 140 G HA2 0.532 4.492 3.960 0.000 0.000 0.304 140 G HA3 0.532 4.492 3.960 0.000 0.000 0.304 140 G C -1.806 173.277 174.900 0.305 0.000 1.303 140 G CA -0.403 44.828 45.100 0.219 0.000 0.825 140 G HN 1.178 nan 8.290 nan 0.000 0.484 141 H N 0.306 119.471 119.070 0.159 0.000 2.894 141 H HA 0.633 5.189 4.556 0.000 0.000 0.367 141 H C -1.796 173.579 175.328 0.077 0.000 1.144 141 H CA -0.133 55.931 56.048 0.027 0.000 1.180 141 H CB 2.621 32.284 29.762 -0.166 0.000 1.758 141 H HN 0.792 nan 8.280 nan 0.000 0.541 142 D N 1.914 121.917 120.400 -0.661 0.000 2.736 142 D HA 0.340 4.980 4.640 0.000 0.000 0.223 142 D C 0.551 176.537 176.300 -0.524 0.000 1.231 142 D CA -0.185 53.607 54.000 -0.347 0.000 0.818 142 D CB 1.058 41.803 40.800 -0.092 0.000 1.587 142 D HN 0.485 nan 8.370 nan 0.000 0.463 143 A N 1.548 124.235 122.820 -0.221 0.000 1.997 143 A HA -0.210 4.110 4.320 0.000 0.000 0.221 143 A C 1.149 178.665 177.584 -0.113 0.000 1.172 143 A CA 1.972 53.938 52.037 -0.118 0.000 0.645 143 A CB -0.871 18.111 19.000 -0.030 0.000 0.813 143 A HN 0.703 nan 8.150 nan 0.000 0.454 144 D N -1.341 118.994 120.400 -0.109 0.000 2.336 144 D HA 0.368 5.008 4.640 0.000 0.000 0.229 144 D C 0.966 177.229 176.300 -0.062 0.000 1.061 144 D CA 0.788 54.749 54.000 -0.065 0.000 0.875 144 D CB 0.285 41.060 40.800 -0.042 0.000 0.904 144 D HN 0.496 nan 8.370 nan 0.000 0.525 145 G N -0.870 107.781 108.800 -0.248 0.000 3.003 145 G HA2 0.299 4.259 3.960 0.000 0.000 0.243 145 G HA3 0.299 4.259 3.960 0.000 0.000 0.243 145 G C -1.348 173.386 174.900 -0.276 0.000 1.176 145 G CA -0.840 44.053 45.100 -0.345 0.000 0.812 145 G HN -0.040 nan 8.290 nan 0.000 0.584 146 Y N 1.136 121.542 120.300 0.177 0.000 2.511 146 Y HA 0.474 5.024 4.550 0.000 0.000 0.332 146 Y C 0.882 176.831 175.900 0.081 0.000 1.177 146 Y CA 0.533 58.742 58.100 0.182 0.000 1.422 146 Y CB 0.720 39.298 38.460 0.198 0.000 1.271 146 Y HN 0.260 nan 8.280 nan 0.000 0.550 147 Q N 2.216 122.150 119.800 0.224 0.000 2.379 147 Q HA 0.617 4.957 4.340 0.000 0.000 0.278 147 Q C -1.938 174.065 176.000 0.006 0.000 1.068 147 Q CA -1.148 54.677 55.803 0.037 0.000 0.816 147 Q CB 2.966 31.723 28.738 0.032 0.000 1.387 147 Q HN 0.538 nan 8.270 nan 0.000 0.413 148 L N 1.763 122.871 121.223 -0.190 0.000 2.381 148 L HA 0.690 5.030 4.340 0.000 0.000 0.274 148 L C -2.011 174.715 176.870 -0.241 0.000 0.988 148 L CA -0.164 54.626 54.840 -0.084 0.000 0.824 148 L CB 1.100 43.146 42.059 -0.021 0.000 1.263 148 L HN 0.548 nan 8.230 nan 0.000 0.410 149 F N 3.171 123.236 119.950 0.192 0.000 2.563 149 F HA 0.457 4.984 4.527 0.000 0.000 0.316 149 F C -0.311 175.674 175.800 0.308 0.000 1.076 149 F CA -0.531 57.636 58.000 0.278 0.000 0.921 149 F CB 1.736 40.869 39.000 0.222 0.000 1.209 149 F HN 0.509 nan 8.300 nan 0.000 0.462 150 H N 1.735 121.102 119.070 0.494 0.000 2.638 150 H HA 0.745 5.301 4.556 0.000 0.000 0.317 150 H C -1.424 174.114 175.328 0.351 0.000 1.006 150 H CA -0.840 55.396 56.048 0.313 0.000 1.222 150 H CB 1.142 31.052 29.762 0.247 0.000 1.419 150 H HN 0.786 nan 8.280 nan 0.000 0.489 151 A N 5.606 128.503 122.820 0.128 0.000 2.258 151 A HA 0.313 4.633 4.320 0.000 0.000 0.316 151 A C -0.381 177.135 177.584 -0.114 0.000 1.279 151 A CA -0.708 51.342 52.037 0.022 0.000 0.876 151 A CB 0.610 19.618 19.000 0.013 0.000 1.170 151 A HN 0.862 nan 8.150 nan 0.000 0.520 152 E N 2.831 122.946 120.200 -0.141 0.000 2.232 152 E HA 0.328 4.678 4.350 0.000 0.000 0.264 152 E C -2.039 174.579 176.600 0.031 0.000 0.973 152 E CA -1.983 54.364 56.400 -0.089 0.000 0.849 152 E CB 1.148 30.778 29.700 -0.116 0.000 1.198 152 E HN 0.330 nan 8.360 nan 0.000 0.407 153 P HA -0.111 nan 4.420 nan 0.000 0.236 153 P C 0.711 178.068 177.300 0.095 0.000 1.172 153 P CA 0.868 64.036 63.100 0.113 0.000 0.759 153 P CB 0.091 31.836 31.700 0.075 0.000 0.843 154 S N -2.491 113.258 115.700 0.082 0.000 2.558 154 S HA 0.264 4.734 4.470 0.000 0.000 0.217 154 S C 1.780 176.444 174.600 0.107 0.000 0.975 154 S CA 0.493 58.748 58.200 0.091 0.000 0.912 154 S CB -0.889 62.354 63.200 0.072 0.000 0.776 154 S HN 0.254 nan 8.310 nan 0.000 0.526 155 G N 1.374 110.243 108.800 0.115 0.000 2.199 155 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 155 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 155 G C 0.271 175.263 174.900 0.153 0.000 0.982 155 G CA 0.371 45.547 45.100 0.126 0.000 0.632 155 G HN 1.246 nan 8.290 nan 0.000 0.529 156 T N -0.544 114.077 114.554 0.112 0.000 2.909 156 T HA 0.720 5.070 4.350 0.000 0.000 0.286 156 T C -0.239 174.549 174.700 0.147 0.000 1.002 156 T CA -0.168 61.969 62.100 0.063 0.000 1.074 156 T CB 1.571 70.433 68.868 -0.010 0.000 0.984 156 T HN 1.430 nan 8.240 nan 0.000 0.495 157 F N 0.411 120.336 119.950 -0.042 0.000 2.561 157 F HA 0.743 5.270 4.527 0.000 0.000 0.313 157 F C -1.643 174.223 175.800 0.110 0.000 1.126 157 F CA -1.726 56.307 58.000 0.054 0.000 0.918 157 F CB 1.028 40.037 39.000 0.015 0.000 1.199 157 F HN 0.515 nan 8.300 nan 0.000 0.444 158 Y N 2.274 122.735 120.300 0.270 0.000 2.446 158 Y HA 0.570 5.120 4.550 0.000 0.000 0.338 158 Y C 0.057 176.121 175.900 0.274 0.000 1.055 158 Y CA -0.906 57.274 58.100 0.134 0.000 1.101 158 Y CB 1.823 40.313 38.460 0.050 0.000 1.221 158 Y HN 0.735 nan 8.280 nan 0.000 0.460 159 R N 2.288 122.893 120.500 0.175 0.000 2.428 159 R HA 0.462 4.802 4.340 0.000 0.000 0.294 159 R C -1.856 174.301 176.300 -0.239 0.000 1.000 159 R CA -0.287 55.720 56.100 -0.154 0.000 0.960 159 R CB 0.649 30.762 30.300 -0.312 0.000 1.076 159 R HN 0.717 nan 8.270 nan 0.000 0.475 160 Y N 0.957 121.142 120.300 -0.192 0.000 2.605 160 Y HA 0.252 4.802 4.550 0.000 0.000 0.343 160 Y C 0.636 176.347 175.900 -0.315 0.000 1.036 160 Y CA -0.741 57.231 58.100 -0.214 0.000 1.065 160 Y CB 2.321 40.681 38.460 -0.168 0.000 1.288 160 Y HN 0.660 nan 8.280 nan 0.000 0.481 161 N N 0.457 118.964 118.700 -0.321 0.000 2.395 161 N HA 0.387 5.127 4.740 0.000 0.000 0.175 161 N C -0.630 174.544 175.510 -0.561 0.000 1.029 161 N CA 0.568 53.209 53.050 -0.681 0.000 0.897 161 N CB 0.486 37.953 38.487 -1.699 0.000 0.991 161 N HN 0.554 nan 8.380 nan 0.000 0.441 162 A N 0.420 123.022 122.820 -0.365 0.000 2.589 162 A HA 0.686 5.006 4.320 0.000 0.000 0.296 162 A C -1.539 175.933 177.584 -0.187 0.000 1.062 162 A CA -0.518 51.397 52.037 -0.204 0.000 0.686 162 A CB 1.739 20.643 19.000 -0.161 0.000 1.282 162 A HN -0.001 nan 8.150 nan 0.000 0.404 163 K N 0.344 120.601 120.400 -0.239 0.000 2.557 163 K HA 0.778 5.098 4.320 0.000 0.000 0.261 163 K C -1.367 175.041 176.600 -0.319 0.000 0.932 163 K CA 0.485 56.510 56.287 -0.437 0.000 0.829 163 K CB 2.008 34.023 32.500 -0.809 0.000 1.358 163 K HN 1.816 nan 8.250 nan 0.000 0.430 164 A N 4.220 126.846 122.820 -0.323 0.000 2.386 164 A HA 0.869 5.189 4.320 0.000 0.000 0.311 164 A C -0.867 176.556 177.584 -0.269 0.000 1.068 164 A CA -0.783 51.117 52.037 -0.228 0.000 0.743 164 A CB 0.387 19.299 19.000 -0.147 0.000 1.258 164 A HN 0.763 nan 8.150 nan 0.000 0.429 165 I N -0.994 119.452 120.570 -0.208 0.000 2.865 165 I HA 0.965 5.135 4.170 0.000 0.000 0.302 165 I C 0.227 176.290 176.117 -0.089 0.000 1.140 165 I CA -0.449 60.742 61.300 -0.180 0.000 1.021 165 I CB 2.173 40.051 38.000 -0.202 0.000 1.233 165 I HN 1.679 nan 8.210 nan 0.000 0.427 166 G N 2.839 111.608 108.800 -0.053 0.000 2.422 166 G HA2 -0.128 3.832 3.960 0.000 0.000 0.607 166 G HA3 -0.128 3.832 3.960 0.000 0.000 0.607 166 G C 0.333 175.219 174.900 -0.024 0.000 1.270 166 G CA 0.010 45.093 45.100 -0.028 0.000 0.992 166 G HN 1.418 nan 8.290 nan 0.000 0.499 167 S N -1.116 114.575 115.700 -0.015 0.000 2.380 167 S HA 0.026 4.496 4.470 0.000 0.000 0.229 167 S C 2.209 176.798 174.600 -0.017 0.000 1.043 167 S CA 2.352 60.544 58.200 -0.012 0.000 1.038 167 S CB -0.456 62.739 63.200 -0.008 0.000 0.872 167 S HN 2.257 nan 8.310 nan 0.000 0.456 168 G N 0.881 109.667 108.800 -0.024 0.000 3.371 168 G HA2 0.321 4.281 3.960 0.000 0.000 0.248 168 G HA3 0.321 4.281 3.960 0.000 0.000 0.248 168 G C 1.229 176.107 174.900 -0.037 0.000 1.161 168 G CA 0.368 45.453 45.100 -0.025 0.000 0.796 168 G HN 0.661 nan 8.290 nan 0.000 0.539 169 S N 1.793 117.464 115.700 -0.047 0.000 2.353 169 S HA -0.219 4.251 4.470 0.000 0.000 0.222 169 S C 2.138 176.702 174.600 -0.060 0.000 1.035 169 S CA 1.668 59.826 58.200 -0.070 0.000 1.025 169 S CB -0.315 62.831 63.200 -0.089 0.000 0.902 169 S HN 0.498 nan 8.310 nan 0.000 0.440 170 E N 2.554 122.730 120.200 -0.041 0.000 2.085 170 E HA -0.108 4.242 4.350 0.000 0.000 0.194 170 E C 2.193 178.777 176.600 -0.026 0.000 0.994 170 E CA 1.652 58.033 56.400 -0.030 0.000 0.801 170 E CB -1.541 28.149 29.700 -0.017 0.000 0.743 170 E HN 0.582 nan 8.360 nan 0.000 0.453 171 G N 1.510 110.296 108.800 -0.023 0.000 2.434 171 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 171 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 171 G C 1.899 176.787 174.900 -0.021 0.000 1.202 171 G CA 1.850 46.939 45.100 -0.017 0.000 0.788 171 G HN 0.519 nan 8.290 nan 0.000 0.539 172 A N 0.066 122.868 122.820 -0.029 0.000 1.940 172 A HA -0.148 4.172 4.320 0.000 0.000 0.219 172 A C 2.324 179.886 177.584 -0.038 0.000 1.176 172 A CA 2.401 54.419 52.037 -0.033 0.000 0.631 172 A CB -0.464 18.508 19.000 -0.045 0.000 0.814 172 A HN 0.419 nan 8.150 nan 0.000 0.446 173 Q N -0.290 119.479 119.800 -0.052 0.000 2.079 173 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 173 Q C 2.096 178.082 176.000 -0.023 0.000 0.974 173 Q CA 2.022 57.791 55.803 -0.057 0.000 0.840 173 Q CB -0.634 28.058 28.738 -0.075 0.000 0.898 173 Q HN 0.572 nan 8.270 nan 0.000 0.430 174 A N -0.067 122.744 122.820 -0.015 0.000 1.933 174 A HA -0.213 4.107 4.320 0.000 0.000 0.218 174 A C 2.027 179.618 177.584 0.011 0.000 1.175 174 A CA 1.810 53.847 52.037 -0.000 0.000 0.628 174 A CB -0.653 18.346 19.000 -0.001 0.000 0.814 174 A HN 0.422 nan 8.150 nan 0.000 0.444 175 E N 0.134 120.338 120.200 0.007 0.000 2.031 175 E HA -0.106 4.244 4.350 0.000 0.000 0.193 175 E C 1.881 178.502 176.600 0.036 0.000 0.994 175 E CA 1.165 57.575 56.400 0.016 0.000 0.800 175 E CB -0.391 29.314 29.700 0.008 0.000 0.752 175 E HN 0.600 nan 8.360 nan 0.000 0.447 176 L N 0.165 121.408 121.223 0.033 0.000 2.187 176 L HA -0.182 4.158 4.340 0.000 0.000 0.213 176 L C 2.331 179.266 176.870 0.109 0.000 1.100 176 L CA 0.365 55.247 54.840 0.069 0.000 0.765 176 L CB -0.459 41.615 42.059 0.024 0.000 0.904 176 L HN 0.265 nan 8.230 nan 0.000 0.437 177 L N 0.316 121.581 121.223 0.070 0.000 2.042 177 L HA -0.216 4.124 4.340 0.000 0.000 0.210 177 L C 2.276 179.212 176.870 0.109 0.000 1.076 177 L CA 1.925 56.815 54.840 0.083 0.000 0.749 177 L CB -1.061 41.026 42.059 0.046 0.000 0.893 177 L HN 0.442 nan 8.230 nan 0.000 0.432 178 N N -0.662 118.086 118.700 0.080 0.000 2.333 178 N HA -0.100 4.640 4.740 0.000 0.000 0.178 178 N C 1.558 177.110 175.510 0.070 0.000 1.018 178 N CA 0.640 53.730 53.050 0.066 0.000 0.882 178 N CB 0.105 38.615 38.487 0.039 0.000 0.984 178 N HN 0.368 nan 8.380 nan 0.000 0.434 179 E N -0.052 120.197 120.200 0.082 0.000 2.158 179 E HA -0.072 4.278 4.350 0.000 0.000 0.191 179 E C 0.745 177.391 176.600 0.077 0.000 0.982 179 E CA 0.098 56.537 56.400 0.064 0.000 0.823 179 E CB -0.028 29.708 29.700 0.060 0.000 0.766 179 E HN 0.335 nan 8.360 nan 0.000 0.468 185 T N -1.392 113.119 114.554 -0.073 0.000 2.927 185 T HA 0.397 4.747 4.350 0.000 0.000 0.281 185 T C 0.736 175.413 174.700 -0.040 0.000 0.998 185 T CA -0.657 61.413 62.100 -0.050 0.000 1.019 185 T CB 1.610 70.454 68.868 -0.040 0.000 1.061 185 T HN 0.490 nan 8.240 nan 0.000 0.518 186 L N 0.923 122.122 121.223 -0.039 0.000 2.042 186 L HA 0.008 4.348 4.340 0.000 0.000 0.210 186 L C 2.605 179.475 176.870 0.000 0.000 1.076 186 L CA 1.824 56.647 54.840 -0.028 0.000 0.749 186 L CB -0.789 41.249 42.059 -0.034 0.000 0.893 186 L HN 0.705 nan 8.230 nan 0.000 0.432 187 K N -0.346 120.052 120.400 -0.004 0.000 2.063 187 K HA -0.200 4.120 4.320 0.000 0.000 0.208 187 K C 1.960 178.562 176.600 0.004 0.000 1.048 187 K CA 1.908 58.198 56.287 0.005 0.000 0.928 187 K CB -0.151 32.344 32.500 -0.009 0.000 0.713 187 K HN 0.562 nan 8.250 nan 0.000 0.442 188 E N 0.341 120.535 120.200 -0.011 0.000 2.077 188 E HA -0.161 4.189 4.350 0.000 0.000 0.193 188 E C 2.056 178.655 176.600 -0.001 0.000 0.989 188 E CA 0.992 57.383 56.400 -0.015 0.000 0.800 188 E CB -0.113 29.565 29.700 -0.037 0.000 0.746 188 E HN 0.283 nan 8.360 nan 0.000 0.452 189 A N 1.682 124.504 122.820 0.004 0.000 1.902 189 A HA -0.261 4.059 4.320 0.000 0.000 0.217 189 A C 1.948 179.546 177.584 0.023 0.000 1.181 189 A CA 1.599 53.651 52.037 0.025 0.000 0.623 189 A CB -0.459 18.559 19.000 0.031 0.000 0.818 189 A HN 0.188 nan 8.150 nan 0.000 0.443 190 E N -0.453 119.764 120.200 0.029 0.000 2.023 190 E HA -0.206 4.144 4.350 0.000 0.000 0.196 190 E C 1.866 178.484 176.600 0.031 0.000 1.003 190 E CA 1.298 57.724 56.400 0.043 0.000 0.809 190 E CB -0.330 29.433 29.700 0.105 0.000 0.755 190 E HN 0.391 nan 8.360 nan 0.000 0.449 191 L N 0.640 121.879 121.223 0.027 0.000 2.042 191 L HA -0.168 4.172 4.340 0.000 0.000 0.210 191 L C 2.370 179.248 176.870 0.012 0.000 1.076 191 L CA 1.227 56.077 54.840 0.018 0.000 0.749 191 L CB -1.049 41.017 42.059 0.010 0.000 0.893 191 L HN 0.207 nan 8.230 nan 0.000 0.432 192 L N -1.094 120.137 121.223 0.013 0.000 2.083 192 L HA -0.144 4.196 4.340 0.000 0.000 0.209 192 L C 2.408 179.286 176.870 0.014 0.000 1.083 192 L CA 1.466 56.316 54.840 0.016 0.000 0.752 192 L CB -0.534 41.542 42.059 0.027 0.000 0.899 192 L HN 0.029 nan 8.230 nan 0.000 0.433 193 V N -1.181 118.738 119.914 0.009 0.000 2.379 193 V HA -0.200 3.920 4.120 0.000 0.000 0.245 193 V C 2.415 178.504 176.094 -0.008 0.000 1.044 193 V CA 1.062 63.359 62.300 -0.004 0.000 1.036 193 V CB -0.398 31.414 31.823 -0.019 0.000 0.664 193 V HN 0.331 nan 8.190 nan 0.000 0.453 194 L N 0.343 121.565 121.223 -0.002 0.000 2.083 194 L HA -0.151 4.189 4.340 0.000 0.000 0.209 194 L C 2.385 179.255 176.870 -0.000 0.000 1.083 194 L CA 1.927 56.767 54.840 -0.000 0.000 0.752 194 L CB -0.938 41.128 42.059 0.010 0.000 0.899 194 L HN 0.302 nan 8.230 nan 0.000 0.433 195 K N -0.628 119.773 120.400 0.002 0.000 2.025 195 K HA -0.145 4.175 4.320 0.000 0.000 0.207 195 K C 1.952 178.551 176.600 -0.001 0.000 1.049 195 K CA 1.230 57.518 56.287 0.001 0.000 0.933 195 K CB 0.039 32.541 32.500 0.003 0.000 0.714 195 K HN 0.187 nan 8.250 nan 0.000 0.438 196 I N 1.837 122.406 120.570 -0.002 0.000 2.315 196 I HA -0.234 3.936 4.170 0.000 0.000 0.248 196 I C 2.327 178.437 176.117 -0.011 0.000 1.117 196 I CA 1.088 62.384 61.300 -0.006 0.000 1.404 196 I CB -1.128 36.867 38.000 -0.008 0.000 1.071 196 I HN 0.226 nan 8.210 nan 0.000 0.419 197 L N 0.574 121.790 121.223 -0.013 0.000 2.083 197 L HA -0.213 4.127 4.340 0.000 0.000 0.209 197 L C 2.650 179.513 176.870 -0.010 0.000 1.083 197 L CA 1.342 56.173 54.840 -0.015 0.000 0.752 197 L CB -0.521 41.529 42.059 -0.016 0.000 0.899 197 L HN 0.249 nan 8.230 nan 0.000 0.433 198 K N -0.008 120.388 120.400 -0.007 0.000 2.097 198 K HA -0.220 4.100 4.320 0.000 0.000 0.206 198 K C 2.086 178.683 176.600 -0.005 0.000 1.049 198 K CA 1.405 57.689 56.287 -0.004 0.000 0.933 198 K CB 0.055 32.554 32.500 -0.002 0.000 0.717 198 K HN 0.392 nan 8.250 nan 0.000 0.442 199 Q N 0.006 119.803 119.800 -0.005 0.000 2.079 199 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 199 Q C 2.118 178.114 176.000 -0.007 0.000 0.974 199 Q CA 1.721 57.521 55.803 -0.005 0.000 0.840 199 Q CB 0.076 28.811 28.738 -0.005 0.000 0.898 199 Q HN 0.370 nan 8.270 nan 0.000 0.430 200 V N -2.734 117.174 119.914 -0.010 0.000 3.235 200 V HA 0.115 4.235 4.120 0.000 0.000 0.259 200 V C 1.056 177.144 176.094 -0.010 0.000 1.133 200 V CA 0.227 62.520 62.300 -0.011 0.000 1.128 200 V CB -0.309 31.504 31.823 -0.016 0.000 0.757 200 V HN 0.139 nan 8.190 nan 0.000 0.469 201 M N 1.730 121.325 119.600 -0.009 0.000 2.228 201 M HA 0.251 4.731 4.480 0.000 0.000 0.351 201 M C 0.623 176.920 176.300 -0.005 0.000 1.233 201 M CA 0.233 55.529 55.300 -0.008 0.000 1.129 201 M CB 0.531 33.127 32.600 -0.007 0.000 1.604 201 M HN 0.303 nan 8.290 nan 0.000 0.457 206 K N 1.993 122.393 120.400 -0.001 0.000 2.338 206 K HA 0.253 4.573 4.320 0.000 0.000 0.290 206 K C 0.177 176.777 176.600 -0.000 0.000 1.069 206 K CA -0.302 55.985 56.287 -0.001 0.000 0.941 206 K CB 0.272 32.772 32.500 -0.000 0.000 1.023 206 K HN 0.576 nan 8.250 nan 0.000 0.477 207 L N 5.303 126.526 121.223 -0.000 0.000 2.578 207 L HA -0.057 4.283 4.340 0.000 0.000 0.279 207 L C -0.486 176.386 176.870 0.002 0.000 1.227 207 L CA 0.693 55.533 54.840 0.000 0.000 0.900 207 L CB 0.232 42.291 42.059 -0.000 0.000 1.144 207 L HN 0.868 nan 8.230 nan 0.000 0.496 208 D N 3.163 123.565 120.400 0.004 0.000 2.664 208 D HA 0.130 4.770 4.640 0.000 0.000 0.292 208 D C -1.093 175.212 176.300 0.008 0.000 1.214 208 D CA -0.712 53.292 54.000 0.006 0.000 0.932 208 D CB 0.559 41.362 40.800 0.005 0.000 1.420 208 D HN 0.501 nan 8.370 nan 0.000 0.471 209 E N 0.849 121.055 120.200 0.011 0.000 1.858 209 E HA 0.394 4.744 4.350 0.000 0.000 0.278 209 E C 0.193 176.801 176.600 0.014 0.000 1.172 209 E CA -0.078 56.331 56.400 0.015 0.000 1.127 209 E CB -1.104 28.607 29.700 0.018 0.000 1.084 209 E HN 0.832 nan 8.360 nan 0.000 0.455 210 A N 2.470 125.291 122.820 0.001 0.000 2.949 210 A HA -0.253 4.067 4.320 0.000 0.000 0.630 210 A C -0.114 177.468 177.584 -0.004 0.000 1.930 210 A CA 1.289 53.324 52.037 -0.004 0.000 2.224 210 A CB -0.510 18.487 19.000 -0.004 0.000 1.806 210 A HN 0.845 nan 8.150 nan 0.000 0.605 211 Q N 0.145 119.935 119.800 -0.016 0.000 2.315 211 Q HA 0.745 5.085 4.340 0.000 0.000 0.273 211 Q C -1.404 174.551 176.000 -0.076 0.000 1.053 211 Q CA -0.783 55.005 55.803 -0.025 0.000 0.817 211 Q CB 1.354 30.084 28.738 -0.013 0.000 1.326 211 Q HN 0.857 nan 8.270 nan 0.000 0.423 212 L N 1.798 122.943 121.223 -0.131 0.000 2.313 212 L HA 0.789 5.129 4.340 0.000 0.000 0.268 212 L C -0.431 176.076 176.870 -0.606 0.000 1.010 212 L CA -0.577 54.062 54.840 -0.336 0.000 0.814 212 L CB 2.130 43.973 42.059 -0.361 0.000 1.304 212 L HN 0.926 nan 8.230 nan 0.000 0.441 213 S N -0.064 115.158 115.700 -0.797 0.000 2.615 213 S HA 0.730 5.200 4.470 0.000 0.000 0.268 213 S C -0.988 173.241 174.600 -0.618 0.000 1.146 213 S CA -0.763 56.960 58.200 -0.796 0.000 0.818 213 S CB 1.493 64.417 63.200 -0.459 0.000 1.111 213 S HN 1.037 nan 8.310 nan 0.000 0.465 214 C N 0.849 119.889 119.300 -0.435 0.000 3.320 214 C HA 0.898 5.358 4.460 0.000 0.000 0.335 214 C C -1.652 173.298 174.990 -0.067 0.000 1.430 214 C CA -0.690 58.237 59.018 -0.151 0.000 1.271 214 C CB 0.807 28.535 27.740 -0.019 0.000 1.609 214 C HN 1.377 nan 8.230 nan 0.000 0.457 215 I N 2.903 123.526 120.570 0.087 0.000 2.571 215 I HA 0.677 4.847 4.170 0.000 0.000 0.289 215 I C -0.603 175.650 176.117 0.227 0.000 1.115 215 I CA 0.288 61.714 61.300 0.208 0.000 1.045 215 I CB 1.960 40.177 38.000 0.361 0.000 1.238 215 I HN 1.222 nan 8.210 nan 0.000 0.424 216 T N 2.971 117.657 114.554 0.221 0.000 2.893 216 T HA 0.378 4.728 4.350 0.000 0.000 0.291 216 T C 0.838 175.660 174.700 0.203 0.000 1.028 216 T CA -0.764 61.492 62.100 0.259 0.000 0.995 216 T CB 2.502 71.434 68.868 0.107 0.000 1.051 216 T HN 0.772 nan 8.240 nan 0.000 0.470 217 K N 0.682 121.138 120.400 0.093 0.000 2.074 217 K HA -0.243 4.077 4.320 0.000 0.000 0.209 217 K C 2.077 178.645 176.600 -0.053 0.000 1.048 217 K CA 1.747 57.880 56.287 -0.256 0.000 0.926 217 K CB -0.102 32.051 32.500 -0.577 0.000 0.713 217 K HN 0.766 nan 8.250 nan 0.000 0.444 218 Q N 0.110 119.914 119.800 0.008 0.000 2.020 218 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 218 Q C 0.423 176.445 176.000 0.037 0.000 0.974 218 Q CA 2.184 57.999 55.803 0.020 0.000 0.829 218 Q CB 0.220 28.972 28.738 0.022 0.000 0.894 218 Q HN 0.421 nan 8.270 nan 0.000 0.433 219 D N -0.990 119.441 120.400 0.053 0.000 2.398 219 D HA 0.249 4.889 4.640 0.000 0.000 0.210 219 D C 0.388 176.742 176.300 0.090 0.000 1.094 219 D CA 0.568 54.602 54.000 0.057 0.000 0.839 219 D CB 0.965 41.787 40.800 0.037 0.000 0.963 219 D HN 0.483 nan 8.370 nan 0.000 0.506 220 G N 1.414 110.288 108.800 0.124 0.000 2.569 220 G HA2 -0.310 3.650 3.960 0.000 0.000 0.259 220 G HA3 -0.310 3.650 3.960 0.000 0.000 0.259 220 G C -0.397 174.632 174.900 0.215 0.000 1.263 220 G CA -0.504 44.710 45.100 0.190 0.000 0.928 220 G HN 0.277 nan 8.290 nan 0.000 0.572 221 F N 2.360 122.371 119.950 0.102 0.000 2.438 221 F HA 0.660 5.187 4.527 0.000 0.000 0.356 221 F C 0.372 176.221 175.800 0.081 0.000 1.099 221 F CA -0.243 57.807 58.000 0.084 0.000 1.185 221 F CB 0.708 39.744 39.000 0.059 0.000 1.115 221 F HN 0.346 nan 8.300 nan 0.000 0.526 222 K N 7.850 127.877 120.400 -0.622 0.000 2.464 222 K HA 0.451 4.771 4.320 0.000 0.000 0.253 222 K C -1.053 175.213 176.600 -0.557 0.000 0.933 222 K CA -0.582 55.465 56.287 -0.400 0.000 0.801 222 K CB 2.569 35.021 32.500 -0.079 0.000 1.271 222 K HN 0.642 nan 8.250 nan 0.000 0.430 223 I N 3.383 123.775 120.570 -0.297 0.000 2.321 223 I HA 0.249 4.419 4.170 0.000 0.000 0.291 223 I C 0.076 176.241 176.117 0.079 0.000 0.998 223 I CA -0.842 60.355 61.300 -0.172 0.000 1.227 223 I CB 0.539 38.510 38.000 -0.048 0.000 1.368 223 I HN 0.380 nan 8.210 nan 0.000 0.466 224 Y N 5.119 125.344 120.300 -0.125 0.000 2.620 224 Y HA -0.027 4.523 4.550 0.000 0.000 0.330 224 Y C 0.962 176.832 175.900 -0.050 0.000 1.186 224 Y CA -1.177 56.875 58.100 -0.080 0.000 1.467 224 Y CB 0.477 38.896 38.460 -0.068 0.000 1.262 224 Y HN 0.569 nan 8.280 nan 0.000 0.550 225 D N 2.284 122.745 120.400 0.101 0.000 2.339 225 D HA -0.023 4.617 4.640 0.000 0.000 0.245 225 D C 0.145 176.476 176.300 0.052 0.000 1.115 225 D CA -0.334 53.698 54.000 0.053 0.000 0.917 225 D CB 0.740 41.552 40.800 0.020 0.000 1.192 225 D HN 0.642 nan 8.370 nan 0.000 0.428 226 N N 0.503 119.226 118.700 0.037 0.000 2.069 226 N HA -0.262 4.478 4.740 0.000 0.000 0.196 226 N C 1.148 176.672 175.510 0.022 0.000 1.024 226 N CA 1.654 54.722 53.050 0.031 0.000 0.869 226 N CB -0.069 38.431 38.487 0.020 0.000 1.035 226 N HN 0.495 nan 8.380 nan 0.000 0.434 227 E N 0.987 121.193 120.200 0.010 0.000 2.058 227 E HA -0.186 4.164 4.350 0.000 0.000 0.194 227 E C 1.813 178.407 176.600 -0.010 0.000 0.997 227 E CA 1.042 57.441 56.400 -0.002 0.000 0.801 227 E CB -0.084 29.610 29.700 -0.010 0.000 0.746 227 E HN 0.315 nan 8.360 nan 0.000 0.450 228 K N -0.107 120.280 120.400 -0.020 0.000 2.097 228 K HA -0.131 4.189 4.320 0.000 0.000 0.206 228 K C 1.854 178.449 176.600 -0.008 0.000 1.049 228 K CA 1.715 57.969 56.287 -0.056 0.000 0.933 228 K CB -0.095 32.322 32.500 -0.137 0.000 0.717 228 K HN 0.093 nan 8.250 nan 0.000 0.442 229 T N 0.572 115.159 114.554 0.055 0.000 2.812 229 T HA -0.022 4.328 4.350 0.000 0.000 0.264 229 T C 1.840 176.566 174.700 0.044 0.000 1.042 229 T CA 1.019 63.173 62.100 0.090 0.000 1.140 229 T CB -0.229 68.700 68.868 0.103 0.000 0.870 229 T HN 0.400 nan 8.240 nan 0.000 0.445 230 A N 1.954 124.789 122.820 0.026 0.000 1.917 230 A HA -0.220 4.100 4.320 0.000 0.000 0.219 230 A C 2.175 179.764 177.584 0.008 0.000 1.182 230 A CA 1.887 53.932 52.037 0.014 0.000 0.633 230 A CB -0.592 18.413 19.000 0.008 0.000 0.819 230 A HN 0.611 nan 8.150 nan 0.000 0.448 231 E N -0.272 119.929 120.200 0.001 0.000 2.051 231 E HA -0.132 4.218 4.350 0.000 0.000 0.192 231 E C 1.968 178.567 176.600 -0.001 0.000 0.991 231 E CA 1.120 57.516 56.400 -0.006 0.000 0.799 231 E CB -0.323 29.365 29.700 -0.019 0.000 0.748 231 E HN 0.622 nan 8.360 nan 0.000 0.449 232 L N 1.123 122.351 121.223 0.009 0.000 2.131 232 L HA -0.103 4.237 4.340 0.000 0.000 0.210 232 L C 1.613 178.494 176.870 0.018 0.000 1.092 232 L CA 0.472 55.323 54.840 0.019 0.000 0.759 232 L CB -0.282 41.807 42.059 0.050 0.000 0.903 232 L HN 0.100 nan 8.230 nan 0.000 0.435 236 E N 1.474 121.674 120.200 -0.001 0.000 2.153 236 E HA -0.126 4.224 4.350 0.000 0.000 0.194 236 E C 1.791 178.390 176.600 -0.001 0.000 0.988 236 E CA 0.950 57.348 56.400 -0.002 0.000 0.811 236 E CB 0.179 29.877 29.700 -0.003 0.000 0.746 236 E HN 0.370 nan 8.360 nan 0.000 0.466 237 L N 1.104 122.328 121.223 0.002 0.000 2.072 237 L HA -0.137 4.203 4.340 0.000 0.000 0.205 237 L C 2.455 179.326 176.870 0.000 0.000 1.079 237 L CA 1.608 56.449 54.840 0.002 0.000 0.752 237 L CB -0.489 41.573 42.059 0.005 0.000 0.906 237 L HN 0.119 nan 8.230 nan 0.000 0.436 238 K N 0.117 120.517 120.400 0.001 0.000 2.103 238 K HA -0.236 4.084 4.320 0.000 0.000 0.207 238 K C 1.802 178.401 176.600 -0.002 0.000 1.048 238 K CA 1.813 58.099 56.287 -0.000 0.000 0.930 238 K CB 0.025 32.525 32.500 -0.000 0.000 0.716 238 K HN 0.427 nan 8.250 nan 0.000 0.444 239 E N 0.229 120.428 120.200 -0.002 0.000 2.072 239 E HA -0.142 4.208 4.350 0.000 0.000 0.191 239 E C 1.909 178.507 176.600 -0.004 0.000 0.985 239 E CA 1.172 57.570 56.400 -0.003 0.000 0.801 239 E CB 0.146 29.844 29.700 -0.004 0.000 0.750 239 E HN 0.257 nan 8.360 nan 0.000 0.452 240 K N 0.661 121.059 120.400 -0.004 0.000 2.211 240 K HA -0.112 4.208 4.320 0.000 0.000 0.203 240 K C 1.936 178.533 176.600 -0.004 0.000 1.050 240 K CA 0.842 57.126 56.287 -0.005 0.000 0.945 240 K CB 0.054 32.551 32.500 -0.005 0.000 0.732 240 K HN 0.183 nan 8.250 nan 0.000 0.451 241 E N 0.726 120.924 120.200 -0.003 0.000 2.051 241 E HA -0.092 4.258 4.350 0.000 0.000 0.189 241 E C 1.955 178.554 176.600 -0.003 0.000 0.979 241 E CA 0.815 57.213 56.400 -0.003 0.000 0.803 241 E CB -0.033 29.666 29.700 -0.002 0.000 0.761 241 E HN 0.253 nan 8.360 nan 0.000 0.451 242 A N 1.279 124.098 122.820 -0.003 0.000 2.216 242 A HA 0.052 4.372 4.320 0.000 0.000 0.214 242 A C 2.152 179.734 177.584 -0.003 0.000 1.160 242 A CA 1.087 53.123 52.037 -0.003 0.000 0.725 242 A CB -0.310 18.688 19.000 -0.003 0.000 0.784 242 A HN 0.233 nan 8.150 nan 0.000 0.472 243 A N -1.583 121.235 122.820 -0.004 0.000 2.235 243 A HA 0.342 4.662 4.320 0.000 0.000 0.208 243 A C 0.699 178.280 177.584 -0.004 0.000 1.172 243 A CA 0.791 52.826 52.037 -0.005 0.000 0.786 243 A CB 0.021 19.018 19.000 -0.005 0.000 0.804 243 A HN 0.390 nan 8.150 nan 0.000 0.479 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 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