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 1hxm_1_H DATA FIRST_RESID 1 DATA SEQUENCE AGHLEQPQIS STKTLSKTAR LEcVVSGITI SATSVYWYRE RPGEVIQFLV DATA SEQUENCE SISYDGTVRK ESGIPSGKFE VDRIPETSTS TLTIHNVEKQ DIATYYcALW DATA SEQUENCE EAQQELGKKI KVFGPGTKLI ITDKQLDADV SPKPTIFLPS IAETKLQKAG DATA SEQUENCE TYLcLLEKFF PDVIKIHWEE KKSNTILGSQ EGNTMKTNDT YMKFSWLTVP DATA SEQUENCE EKSLDKEHRc IVRHENNKNG VDQEIIFPPI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.061 52.037 0.039 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 G N -0.293 108.531 108.800 0.040 0.000 2.588 2 G HA2 0.549 4.508 3.960 -0.000 0.000 0.278 2 G HA3 0.549 4.508 3.960 -0.000 0.000 0.278 2 G C -0.280 174.663 174.900 0.072 0.000 1.307 2 G CA 0.531 45.639 45.100 0.012 0.000 1.016 2 G HN 1.661 nan 8.290 nan 0.000 0.503 3 H N -3.139 115.923 119.070 -0.014 0.000 3.003 3 H HA 0.571 5.127 4.556 -0.000 0.000 0.327 3 H C -1.421 173.891 175.328 -0.026 0.000 1.353 3 H CA -1.178 54.857 56.048 -0.022 0.000 1.142 3 H CB 0.779 30.529 29.762 -0.020 0.000 1.864 3 H HN 0.421 nan 8.280 nan 0.000 0.529 4 L N 1.484 122.751 121.223 0.073 0.000 2.309 4 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 4 L C -0.318 176.622 176.870 0.117 0.000 1.036 4 L CA -0.696 54.149 54.840 0.008 0.000 0.806 4 L CB 1.689 43.718 42.059 -0.049 0.000 1.220 4 L HN 0.668 nan 8.230 nan 0.000 0.429 5 E N 2.791 123.033 120.200 0.071 0.000 2.212 5 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 5 E C -1.187 175.447 176.600 0.056 0.000 0.902 5 E CA -0.740 55.717 56.400 0.095 0.000 0.779 5 E CB 2.337 32.105 29.700 0.112 0.000 1.172 5 E HN 0.480 nan 8.360 nan 0.000 0.409 6 Q N 2.229 122.063 119.800 0.057 0.000 2.771 6 Q HA 0.187 4.527 4.340 -0.000 0.000 0.247 6 Q C -2.121 173.908 176.000 0.050 0.000 0.986 6 Q CA -1.668 54.174 55.803 0.066 0.000 0.713 6 Q CB 1.506 30.287 28.738 0.072 0.000 1.241 6 Q HN 0.330 nan 8.270 nan 0.000 0.488 7 P HA -0.235 nan 4.420 nan 0.000 0.216 7 P C -0.304 177.004 177.300 0.013 0.000 1.154 7 P CA 1.271 64.388 63.100 0.027 0.000 0.865 7 P CB 0.273 31.992 31.700 0.030 0.000 0.789 8 Q N -0.196 119.616 119.800 0.020 0.000 2.337 8 Q HA 0.034 4.374 4.340 -0.000 0.000 0.255 8 Q C 1.060 177.051 176.000 -0.015 0.000 1.205 8 Q CA -0.280 55.522 55.803 -0.001 0.000 0.902 8 Q CB 0.139 28.884 28.738 0.011 0.000 1.433 8 Q HN 0.141 nan 8.270 nan 0.000 0.471 9 I N 0.647 121.189 120.570 -0.046 0.000 2.264 9 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 9 I C 1.011 177.087 176.117 -0.069 0.000 1.111 9 I CA 1.357 62.621 61.300 -0.060 0.000 1.382 9 I CB -0.760 37.186 38.000 -0.091 0.000 1.060 9 I HN 0.558 nan 8.210 nan 0.000 0.418 10 S N -1.704 113.944 115.700 -0.085 0.000 2.565 10 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 10 S C -0.597 173.966 174.600 -0.061 0.000 1.153 10 S CA -0.750 57.406 58.200 -0.072 0.000 0.835 10 S CB 2.546 65.678 63.200 -0.113 0.000 1.122 10 S HN 0.020 nan 8.310 nan 0.000 0.462 11 S N 0.904 116.586 115.700 -0.030 0.000 2.707 11 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 11 S C -0.977 173.625 174.600 0.002 0.000 1.132 11 S CA -0.388 57.800 58.200 -0.021 0.000 1.046 11 S CB 0.905 64.087 63.200 -0.029 0.000 1.004 11 S HN 0.794 nan 8.310 nan 0.000 0.483 12 T N 6.056 120.625 114.554 0.025 0.000 2.767 12 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 12 T C -0.584 174.154 174.700 0.063 0.000 0.963 12 T CA -0.751 61.393 62.100 0.075 0.000 1.019 12 T CB 0.841 69.802 68.868 0.155 0.000 0.923 12 T HN 0.372 nan 8.240 nan 0.000 0.468 13 K N 2.031 122.467 120.400 0.059 0.000 2.508 13 K HA 0.552 4.872 4.320 -0.000 0.000 0.260 13 K C -0.019 176.607 176.600 0.043 0.000 0.949 13 K CA -0.763 55.546 56.287 0.036 0.000 0.834 13 K CB 2.071 34.575 32.500 0.007 0.000 1.365 13 K HN 0.767 nan 8.250 nan 0.000 0.437 14 T N -1.086 113.485 114.554 0.029 0.000 2.928 14 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 14 T C 0.495 175.204 174.700 0.015 0.000 1.008 14 T CA -0.807 61.308 62.100 0.025 0.000 1.057 14 T CB 0.498 69.376 68.868 0.017 0.000 1.018 14 T HN 0.233 nan 8.240 nan 0.000 0.493 15 L N 2.657 123.889 121.223 0.015 0.000 2.558 15 L HA 0.043 4.383 4.340 -0.000 0.000 0.301 15 L C 1.680 178.549 176.870 -0.001 0.000 1.267 15 L CA 1.361 56.206 54.840 0.007 0.000 0.854 15 L CB -0.649 41.414 42.059 0.008 0.000 1.103 15 L HN 1.116 nan 8.230 nan 0.000 0.522 16 S N -2.122 113.574 115.700 -0.008 0.000 2.450 16 S HA -0.265 4.204 4.470 -0.000 0.000 0.248 16 S C 0.647 175.239 174.600 -0.012 0.000 1.240 16 S CA 1.569 59.761 58.200 -0.013 0.000 1.532 16 S CB -1.147 62.047 63.200 -0.011 0.000 1.941 16 S HN 0.701 nan 8.310 nan 0.000 0.623 17 K N 2.117 122.511 120.400 -0.010 0.000 2.132 17 K HA 0.491 4.811 4.320 -0.000 0.000 0.240 17 K C 0.301 176.891 176.600 -0.017 0.000 1.036 17 K CA 0.739 57.020 56.287 -0.010 0.000 0.888 17 K CB 0.542 33.038 32.500 -0.007 0.000 1.071 17 K HN 0.203 nan 8.250 nan 0.000 0.502 18 T N 0.302 114.846 114.554 -0.016 0.000 2.786 18 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 18 T C -0.919 173.734 174.700 -0.079 0.000 0.992 18 T CA -0.658 61.421 62.100 -0.035 0.000 0.954 18 T CB 0.656 69.550 68.868 0.044 0.000 0.934 18 T HN 0.557 nan 8.240 nan 0.000 0.440 19 A N 4.938 127.679 122.820 -0.132 0.000 2.293 19 A HA 0.845 5.165 4.320 -0.000 0.000 0.302 19 A C 0.008 177.471 177.584 -0.202 0.000 1.119 19 A CA -0.873 51.075 52.037 -0.149 0.000 0.823 19 A CB 0.689 19.591 19.000 -0.162 0.000 1.097 19 A HN 0.907 nan 8.150 nan 0.000 0.491 20 R N 1.232 121.631 120.500 -0.169 0.000 2.507 20 R HA 0.387 4.727 4.340 -0.000 0.000 0.298 20 R C -1.878 174.331 176.300 -0.152 0.000 1.087 20 R CA -0.659 55.332 56.100 -0.181 0.000 0.917 20 R CB 1.219 31.446 30.300 -0.120 0.000 1.173 20 R HN 0.434 nan 8.270 nan 0.000 0.472 21 L N 2.800 123.891 121.223 -0.220 0.000 2.275 21 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 21 L C 0.487 177.368 176.870 0.019 0.000 1.046 21 L CA -0.157 54.618 54.840 -0.108 0.000 0.805 21 L CB 1.082 43.047 42.059 -0.157 0.000 1.193 21 L HN 0.462 nan 8.230 nan 0.000 0.426 22 E N 1.513 121.799 120.200 0.143 0.000 2.248 22 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 22 E C -1.023 175.765 176.600 0.314 0.000 1.008 22 E CA -0.579 55.951 56.400 0.216 0.000 0.856 22 E CB 2.420 32.186 29.700 0.111 0.000 1.120 22 E HN 0.549 nan 8.360 nan 0.000 0.397 23 c N 2.111 120.880 118.600 0.283 0.000 2.516 23 c HA 0.501 5.071 4.570 -0.000 0.000 0.338 23 c C -1.076 173.061 174.090 0.078 0.000 1.132 23 c CA -0.478 55.928 56.329 0.130 0.000 1.310 23 c CB -0.000 42.503 42.510 -0.012 0.000 1.898 23 c HN 0.571 nan 8.230 nan 0.000 0.452 24 V N 6.177 126.112 119.914 0.035 0.000 2.409 24 V HA 0.831 4.951 4.120 -0.000 0.000 0.291 24 V C -0.073 175.998 176.094 -0.037 0.000 1.020 24 V CA -0.346 61.961 62.300 0.012 0.000 0.848 24 V CB 0.997 32.831 31.823 0.019 0.000 0.990 24 V HN 1.190 nan 8.190 nan 0.000 0.430 25 V N 3.325 123.207 119.914 -0.054 0.000 2.644 25 V HA 0.975 5.095 4.120 -0.000 0.000 0.295 25 V C 0.157 176.160 176.094 -0.151 0.000 1.053 25 V CA 0.453 62.687 62.300 -0.110 0.000 0.987 25 V CB 1.404 33.181 31.823 -0.078 0.000 1.006 25 V HN 1.639 nan 8.190 nan 0.000 0.472 26 S N 2.191 117.723 115.700 -0.281 0.000 2.619 26 S HA 0.742 5.212 4.470 -0.000 0.000 0.280 26 S C 0.467 174.910 174.600 -0.261 0.000 1.150 26 S CA 0.030 58.065 58.200 -0.276 0.000 0.978 26 S CB 1.008 63.992 63.200 -0.360 0.000 1.041 26 S HN 2.743 nan 8.310 nan 0.000 0.485 27 G N 1.888 110.614 108.800 -0.123 0.000 2.136 27 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.242 27 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.242 27 G C -0.202 174.669 174.900 -0.049 0.000 0.989 27 G CA 0.336 45.396 45.100 -0.067 0.000 0.682 27 G HN 0.869 nan 8.290 nan 0.000 0.522 28 I N 0.116 120.653 120.570 -0.055 0.000 2.686 28 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 28 I C 0.377 176.483 176.117 -0.017 0.000 1.114 28 I CA -0.568 60.714 61.300 -0.029 0.000 1.038 28 I CB 1.834 39.814 38.000 -0.034 0.000 1.238 28 I HN 0.088 nan 8.210 nan 0.000 0.420 29 T N 5.338 119.890 114.554 -0.003 0.000 2.776 29 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 29 T C 1.163 175.870 174.700 0.012 0.000 0.921 29 T CA -0.200 61.900 62.100 -0.000 0.000 1.038 29 T CB -0.321 68.545 68.868 -0.004 0.000 0.910 29 T HN 0.316 nan 8.240 nan 0.000 0.536 30 I N 4.167 124.745 120.570 0.013 0.000 2.040 30 I HA -0.057 4.113 4.170 -0.000 0.000 0.224 30 I C 1.856 178.001 176.117 0.047 0.000 1.038 30 I CA 0.803 62.122 61.300 0.032 0.000 1.330 30 I CB -0.989 37.028 38.000 0.030 0.000 1.076 30 I HN 0.469 nan 8.210 nan 0.000 0.388 31 S N 1.111 116.838 115.700 0.045 0.000 2.808 31 S HA 0.330 4.800 4.470 -0.000 0.000 0.342 31 S C 0.604 175.208 174.600 0.006 0.000 1.154 31 S CA 0.591 58.824 58.200 0.056 0.000 1.476 31 S CB -0.457 62.772 63.200 0.048 0.000 1.290 31 S HN 0.623 nan 8.310 nan 0.000 0.582 32 A N 2.418 125.224 122.820 -0.024 0.000 2.166 32 A HA 0.192 4.511 4.320 -0.000 0.000 0.178 32 A C 0.616 178.072 177.584 -0.214 0.000 2.314 32 A CA 0.250 52.192 52.037 -0.158 0.000 1.535 32 A CB -0.267 18.684 19.000 -0.082 0.000 1.347 32 A HN 0.709 nan 8.150 nan 0.000 0.351 33 T N -1.448 113.120 114.554 0.023 0.000 2.778 33 T HA 0.705 5.055 4.350 -0.000 0.000 0.293 33 T C -0.238 174.629 174.700 0.278 0.000 1.144 33 T CA 0.051 62.258 62.100 0.179 0.000 1.010 33 T CB 1.506 70.484 68.868 0.184 0.000 1.325 33 T HN 0.442 nan 8.240 nan 0.000 0.515 34 S N 0.079 115.948 115.700 0.280 0.000 2.617 34 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 34 S C -0.310 174.346 174.600 0.093 0.000 1.189 34 S CA -0.801 57.466 58.200 0.111 0.000 1.036 34 S CB 1.345 64.483 63.200 -0.103 0.000 1.014 34 S HN 0.632 nan 8.310 nan 0.000 0.522 35 V N 2.756 122.678 119.914 0.012 0.000 2.383 35 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 35 V C -1.047 175.039 176.094 -0.014 0.000 1.036 35 V CA -0.385 61.936 62.300 0.034 0.000 0.889 35 V CB 0.071 31.928 31.823 0.056 0.000 0.985 35 V HN 0.771 nan 8.190 nan 0.000 0.459 36 Y N 2.738 123.012 120.300 -0.043 0.000 2.453 36 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 36 Y C -0.470 175.364 175.900 -0.110 0.000 1.186 36 Y CA -0.483 57.644 58.100 0.046 0.000 1.200 36 Y CB 1.890 40.387 38.460 0.062 0.000 1.247 36 Y HN 0.579 nan 8.280 nan 0.000 0.482 37 W N 1.720 123.124 121.300 0.173 0.000 2.756 37 W HA 0.462 5.122 4.660 -0.000 0.000 0.333 37 W C -1.657 174.863 176.519 0.001 0.000 1.025 37 W CA -0.790 56.618 57.345 0.104 0.000 1.246 37 W CB 0.854 30.308 29.460 -0.009 0.000 1.358 37 W HN 0.356 nan 8.180 nan 0.000 0.444 38 Y N 2.189 122.695 120.300 0.342 0.000 2.387 38 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 38 Y C 0.447 176.492 175.900 0.242 0.000 1.133 38 Y CA -1.105 57.169 58.100 0.291 0.000 1.152 38 Y CB 1.726 40.390 38.460 0.339 0.000 1.215 38 Y HN 0.216 nan 8.280 nan 0.000 0.466 39 R N 2.367 122.993 120.500 0.209 0.000 2.480 39 R HA 0.300 4.640 4.340 -0.000 0.000 0.306 39 R C -1.283 175.010 176.300 -0.011 0.000 0.958 39 R CA -0.573 55.472 56.100 -0.093 0.000 0.861 39 R CB 1.145 31.319 30.300 -0.210 0.000 1.171 39 R HN 0.826 nan 8.270 nan 0.000 0.445 40 E N 4.592 124.748 120.200 -0.073 0.000 2.256 40 E HA 0.186 4.535 4.350 -0.000 0.000 0.243 40 E C -0.850 175.715 176.600 -0.059 0.000 0.925 40 E CA -0.809 55.605 56.400 0.024 0.000 0.748 40 E CB 0.624 30.437 29.700 0.188 0.000 1.206 40 E HN 0.381 nan 8.360 nan 0.000 0.428 41 R N 3.228 123.702 120.500 -0.042 0.000 2.734 41 R HA 0.156 4.496 4.340 -0.000 0.000 0.266 41 R C -2.180 174.117 176.300 -0.005 0.000 1.044 41 R CA -1.235 54.848 56.100 -0.027 0.000 1.128 41 R CB 0.282 30.584 30.300 0.003 0.000 1.010 41 R HN 0.396 nan 8.270 nan 0.000 0.461 42 P HA 0.061 nan 4.420 nan 0.000 0.271 42 P C 0.176 177.485 177.300 0.014 0.000 1.220 42 P CA 0.583 63.688 63.100 0.008 0.000 0.768 42 P CB 1.079 32.787 31.700 0.013 0.000 0.848 43 G N 2.551 111.359 108.800 0.013 0.000 2.320 43 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 43 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 43 G C 0.237 175.146 174.900 0.015 0.000 1.033 43 G CA 0.073 45.182 45.100 0.014 0.000 0.620 43 G HN 0.571 nan 8.290 nan 0.000 0.517 44 E N -0.498 119.713 120.200 0.017 0.000 2.359 44 E HA 0.592 4.942 4.350 -0.000 0.000 0.255 44 E C 0.042 176.656 176.600 0.022 0.000 1.191 44 E CA -0.204 56.209 56.400 0.021 0.000 0.952 44 E CB 1.964 31.679 29.700 0.025 0.000 1.152 44 E HN 0.309 nan 8.360 nan 0.000 0.496 45 V N 1.570 121.501 119.914 0.029 0.000 2.716 45 V HA 0.266 4.386 4.120 -0.000 0.000 0.304 45 V C -0.184 175.941 176.094 0.052 0.000 1.053 45 V CA -0.495 61.821 62.300 0.027 0.000 0.984 45 V CB 1.135 32.973 31.823 0.026 0.000 1.021 45 V HN 0.467 nan 8.190 nan 0.000 0.467 46 I N 5.195 125.790 120.570 0.043 0.000 2.752 46 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 46 I C 0.270 176.504 176.117 0.195 0.000 1.197 46 I CA 0.830 62.190 61.300 0.101 0.000 1.432 46 I CB 0.204 38.188 38.000 -0.028 0.000 1.359 46 I HN 0.684 nan 8.210 nan 0.000 0.571 47 Q N 5.670 125.639 119.800 0.281 0.000 2.421 47 Q HA 0.381 4.720 4.340 -0.000 0.000 0.280 47 Q C -1.064 175.118 176.000 0.303 0.000 1.085 47 Q CA -0.891 55.089 55.803 0.295 0.000 0.807 47 Q CB 2.578 31.408 28.738 0.152 0.000 1.405 47 Q HN 0.541 nan 8.270 nan 0.000 0.419 48 F N 2.851 122.815 119.950 0.023 0.000 2.563 48 F HA 0.053 4.580 4.527 -0.000 0.000 0.363 48 F C -0.093 175.605 175.800 -0.170 0.000 1.123 48 F CA 0.094 57.891 58.000 -0.337 0.000 1.307 48 F CB 0.605 39.464 39.000 -0.236 0.000 1.115 48 F HN 0.661 nan 8.300 nan 0.000 0.592 49 L N 6.768 127.368 121.223 -1.038 0.000 2.919 49 L HA 0.436 4.776 4.340 -0.000 0.000 0.169 49 L C -0.402 175.733 176.870 -1.224 0.000 1.228 49 L CA 1.134 55.446 54.840 -0.880 0.000 0.862 49 L CB 0.464 42.217 42.059 -0.510 0.000 1.313 49 L HN 0.487 nan 8.230 nan 0.000 0.526 50 V N -2.189 117.176 119.914 -0.916 0.000 3.181 50 V HA 0.918 5.038 4.120 -0.000 0.000 0.308 50 V C -1.013 175.060 176.094 -0.035 0.000 1.214 50 V CA 0.019 62.014 62.300 -0.509 0.000 1.053 50 V CB 1.218 32.870 31.823 -0.284 0.000 1.069 50 V HN 0.547 nan 8.190 nan 0.000 0.441 51 S N 0.940 116.711 115.700 0.118 0.000 2.537 51 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 51 S C -1.317 173.271 174.600 -0.021 0.000 1.148 51 S CA -0.536 57.701 58.200 0.061 0.000 0.868 51 S CB 1.767 64.873 63.200 -0.156 0.000 1.115 51 S HN 1.773 nan 8.310 nan 0.000 0.461 52 I N 2.355 122.900 120.570 -0.041 0.000 2.418 52 I HA 0.588 4.758 4.170 -0.000 0.000 0.287 52 I C -0.311 175.759 176.117 -0.078 0.000 1.008 52 I CA -0.173 61.103 61.300 -0.039 0.000 1.104 52 I CB 1.839 39.851 38.000 0.019 0.000 1.264 52 I HN 0.841 nan 8.210 nan 0.000 0.438 53 S N 5.268 120.888 115.700 -0.132 0.000 2.686 53 S HA 0.208 4.678 4.470 -0.000 0.000 0.270 53 S C 0.658 175.181 174.600 -0.128 0.000 1.194 53 S CA -0.449 57.637 58.200 -0.190 0.000 0.990 53 S CB 0.620 63.550 63.200 -0.450 0.000 1.029 53 S HN 0.680 nan 8.310 nan 0.000 0.560 54 Y N 1.496 121.795 120.300 -0.002 0.000 2.097 54 Y HA -0.117 4.433 4.550 -0.000 0.000 0.282 54 Y C 1.691 177.594 175.900 0.004 0.000 1.152 54 Y CA 1.264 59.368 58.100 0.005 0.000 1.136 54 Y CB -1.614 36.851 38.460 0.008 0.000 0.975 54 Y HN 0.596 nan 8.280 nan 0.000 0.498 55 D N 0.227 120.461 120.400 -0.277 0.000 2.389 55 D HA 0.047 4.687 4.640 -0.000 0.000 0.250 55 D C 1.873 178.107 176.300 -0.109 0.000 1.136 55 D CA 0.768 54.681 54.000 -0.144 0.000 0.945 55 D CB -0.835 39.825 40.800 -0.235 0.000 0.890 55 D HN 0.687 nan 8.370 nan 0.000 0.525 56 G N 0.061 108.808 108.800 -0.088 0.000 2.228 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.270 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.270 56 G C 0.580 175.439 174.900 -0.067 0.000 0.976 56 G CA 0.959 46.027 45.100 -0.054 0.000 0.636 56 G HN 0.884 nan 8.290 nan 0.000 0.542 57 T N -1.590 112.899 114.554 -0.108 0.000 2.918 57 T HA 0.581 4.931 4.350 -0.000 0.000 0.302 57 T C -0.012 174.645 174.700 -0.072 0.000 1.045 57 T CA -0.025 62.024 62.100 -0.085 0.000 1.114 57 T CB 2.298 71.105 68.868 -0.102 0.000 0.965 57 T HN 0.868 nan 8.240 nan 0.000 0.540 58 V N 4.423 124.314 119.914 -0.038 0.000 2.487 58 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 58 V C 0.241 176.340 176.094 0.007 0.000 1.028 58 V CA -1.109 61.180 62.300 -0.018 0.000 0.860 58 V CB 1.384 33.201 31.823 -0.009 0.000 0.991 58 V HN 1.092 nan 8.190 nan 0.000 0.427 59 R N 3.660 124.184 120.500 0.040 0.000 2.589 59 R HA 0.828 5.168 4.340 -0.000 0.000 0.293 59 R C -0.845 175.531 176.300 0.127 0.000 0.963 59 R CA -0.990 55.167 56.100 0.095 0.000 0.905 59 R CB 2.110 32.485 30.300 0.124 0.000 1.144 59 R HN 0.724 nan 8.270 nan 0.000 0.459 60 K N 1.021 121.472 120.400 0.085 0.000 2.318 60 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 60 K C -0.807 175.814 176.600 0.036 0.000 0.942 60 K CA -1.056 55.206 56.287 -0.043 0.000 0.808 60 K CB 1.980 34.458 32.500 -0.037 0.000 1.189 60 K HN 0.517 nan 8.250 nan 0.000 0.428 61 E N 1.241 121.359 120.200 -0.137 0.000 2.438 61 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 61 E C -0.578 176.065 176.600 0.072 0.000 1.103 61 E CA 0.327 56.764 56.400 0.061 0.000 0.959 61 E CB 0.736 30.390 29.700 -0.076 0.000 0.958 61 E HN 0.582 nan 8.360 nan 0.000 0.447 62 S N 1.915 117.680 115.700 0.109 0.000 2.549 62 S HA 0.372 4.842 4.470 -0.000 0.000 0.286 62 S C 1.073 175.711 174.600 0.063 0.000 1.314 62 S CA 0.804 59.052 58.200 0.080 0.000 1.062 62 S CB -0.291 62.957 63.200 0.081 0.000 0.865 62 S HN 1.032 nan 8.310 nan 0.000 0.498 63 G N 4.094 112.928 108.800 0.056 0.000 2.268 63 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.240 63 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.240 63 G C 0.241 175.181 174.900 0.065 0.000 1.010 63 G CA 0.025 45.158 45.100 0.055 0.000 0.618 63 G HN 0.726 nan 8.290 nan 0.000 0.516 64 I N 3.997 124.609 120.570 0.071 0.000 2.742 64 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 64 I C -0.729 175.450 176.117 0.103 0.000 1.186 64 I CA -1.484 59.886 61.300 0.117 0.000 1.417 64 I CB -0.328 37.737 38.000 0.109 0.000 1.377 64 I HN 0.140 nan 8.210 nan 0.000 0.556 65 P HA 0.045 nan 4.420 nan 0.000 0.273 65 P C -0.098 177.224 177.300 0.037 0.000 1.250 65 P CA -0.403 62.725 63.100 0.046 0.000 0.793 65 P CB 0.727 32.438 31.700 0.018 0.000 1.011 66 S N -0.637 115.071 115.700 0.014 0.000 2.580 66 S HA 0.401 4.871 4.470 -0.000 0.000 0.274 66 S C 1.216 175.807 174.600 -0.014 0.000 1.329 66 S CA 0.553 58.757 58.200 0.007 0.000 1.036 66 S CB -0.991 62.209 63.200 0.000 0.000 0.919 66 S HN 0.879 nan 8.310 nan 0.000 0.515 67 G N 3.103 111.901 108.800 -0.003 0.000 2.379 67 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.297 67 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.297 67 G C 0.608 175.497 174.900 -0.018 0.000 1.004 67 G CA 1.140 46.233 45.100 -0.011 0.000 0.921 67 G HN 0.736 nan 8.290 nan 0.000 0.511 68 K N -0.997 119.358 120.400 -0.074 0.000 2.286 68 K HA 0.457 4.777 4.320 -0.000 0.000 0.203 68 K C 0.484 176.792 176.600 -0.486 0.000 1.078 68 K CA 0.437 56.530 56.287 -0.324 0.000 0.957 68 K CB 0.240 32.413 32.500 -0.544 0.000 1.018 68 K HN 0.250 nan 8.250 nan 0.000 0.484 69 F N 1.133 121.054 119.950 -0.049 0.000 2.523 69 F HA 0.529 5.056 4.527 -0.000 0.000 0.329 69 F C -0.323 175.390 175.800 -0.144 0.000 1.061 69 F CA -0.772 57.134 58.000 -0.157 0.000 0.967 69 F CB 1.904 40.806 39.000 -0.164 0.000 1.218 69 F HN -0.153 nan 8.300 nan 0.000 0.480 70 E N 0.846 121.035 120.200 -0.018 0.000 2.343 70 E HA 0.648 4.998 4.350 -0.000 0.000 0.278 70 E C -1.737 174.778 176.600 -0.142 0.000 0.910 70 E CA -0.799 55.565 56.400 -0.060 0.000 0.757 70 E CB 3.186 32.856 29.700 -0.051 0.000 1.218 70 E HN 0.316 nan 8.360 nan 0.000 0.435 71 V N 1.123 120.979 119.914 -0.097 0.000 2.962 71 V HA 0.563 4.683 4.120 -0.000 0.000 0.313 71 V C -0.705 175.371 176.094 -0.030 0.000 1.099 71 V CA -0.908 61.330 62.300 -0.103 0.000 0.971 71 V CB 2.113 33.904 31.823 -0.053 0.000 1.028 71 V HN 0.839 nan 8.190 nan 0.000 0.430 72 D N 2.089 122.492 120.400 0.004 0.000 2.615 72 D HA 0.676 5.316 4.640 -0.000 0.000 0.267 72 D C -0.852 175.487 176.300 0.066 0.000 1.236 72 D CA -1.160 52.856 54.000 0.026 0.000 0.839 72 D CB 1.987 42.792 40.800 0.009 0.000 1.380 72 D HN 0.591 nan 8.370 nan 0.000 0.433 73 R N -0.127 120.407 120.500 0.056 0.000 2.928 73 R HA 0.444 4.784 4.340 -0.000 0.000 0.248 73 R C -1.156 175.174 176.300 0.050 0.000 1.796 73 R CA -0.547 55.594 56.100 0.068 0.000 1.477 73 R CB -0.942 29.405 30.300 0.078 0.000 1.484 73 R HN 0.237 nan 8.270 nan 0.000 0.623 74 I N 3.672 124.268 120.570 0.043 0.000 2.691 74 I HA 0.094 4.264 4.170 -0.000 0.000 0.288 74 I C -1.155 174.981 176.117 0.032 0.000 1.143 74 I CA -1.499 59.821 61.300 0.033 0.000 1.364 74 I CB 0.358 38.375 38.000 0.028 0.000 1.435 74 I HN 0.459 nan 8.210 nan 0.000 0.551 75 P HA -0.093 nan 4.420 nan 0.000 0.234 75 P C 0.721 178.032 177.300 0.018 0.000 1.167 75 P CA 0.987 64.103 63.100 0.026 0.000 0.763 75 P CB 0.430 32.147 31.700 0.029 0.000 0.835 76 E N 0.056 120.266 120.200 0.017 0.000 2.086 76 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 76 E C 1.581 178.188 176.600 0.012 0.000 0.975 76 E CA 1.484 57.892 56.400 0.013 0.000 0.813 76 E CB -0.788 28.919 29.700 0.013 0.000 0.768 76 E HN 0.300 nan 8.360 nan 0.000 0.457 77 T N -1.966 112.598 114.554 0.016 0.000 3.206 77 T HA 0.190 4.540 4.350 -0.000 0.000 0.253 77 T C 0.642 175.352 174.700 0.017 0.000 1.042 77 T CA -0.011 62.098 62.100 0.016 0.000 0.931 77 T CB 0.053 68.932 68.868 0.019 0.000 1.029 77 T HN -0.090 nan 8.240 nan 0.000 0.564 78 S N 1.207 116.916 115.700 0.014 0.000 3.368 78 S HA -0.163 4.307 4.470 -0.000 0.000 0.381 78 S C 0.331 174.942 174.600 0.019 0.000 0.975 78 S CA 1.096 59.303 58.200 0.011 0.000 1.199 78 S CB -1.533 61.663 63.200 -0.006 0.000 0.902 78 S HN 0.989 nan 8.310 nan 0.000 0.472 79 T N -0.172 114.404 114.554 0.037 0.000 2.900 79 T HA 0.636 4.986 4.350 -0.000 0.000 0.295 79 T C -0.760 173.994 174.700 0.090 0.000 1.044 79 T CA 0.110 62.245 62.100 0.059 0.000 0.995 79 T CB 2.009 70.911 68.868 0.058 0.000 1.072 79 T HN 0.235 nan 8.240 nan 0.000 0.473 80 S N 2.212 118.001 115.700 0.148 0.000 2.503 80 S HA 0.748 5.218 4.470 -0.000 0.000 0.301 80 S C -0.904 173.877 174.600 0.302 0.000 1.087 80 S CA -0.411 57.926 58.200 0.229 0.000 1.042 80 S CB 1.305 64.695 63.200 0.317 0.000 1.043 80 S HN 0.821 nan 8.310 nan 0.000 0.489 81 T N 4.776 119.429 114.554 0.165 0.000 2.840 81 T HA 0.411 4.760 4.350 -0.000 0.000 0.287 81 T C -1.046 173.483 174.700 -0.285 0.000 0.991 81 T CA -0.450 61.652 62.100 0.003 0.000 0.964 81 T CB 1.107 69.955 68.868 -0.033 0.000 0.954 81 T HN 0.552 nan 8.240 nan 0.000 0.438 82 L N 3.847 124.642 121.223 -0.712 0.000 2.265 82 L HA 0.556 4.896 4.340 -0.000 0.000 0.288 82 L C -0.112 176.415 176.870 -0.573 0.000 1.058 82 L CA 0.314 54.567 54.840 -0.978 0.000 0.809 82 L CB 0.770 41.716 42.059 -1.855 0.000 1.179 82 L HN 0.584 nan 8.230 nan 0.000 0.429 83 T N 6.945 121.246 114.554 -0.422 0.000 2.767 83 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 83 T C -0.023 174.413 174.700 -0.441 0.000 0.973 83 T CA -0.076 61.779 62.100 -0.409 0.000 0.996 83 T CB 0.489 69.106 68.868 -0.418 0.000 0.927 83 T HN 0.424 nan 8.240 nan 0.000 0.456 84 I N 4.679 124.991 120.570 -0.429 0.000 2.359 84 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 84 I C 0.235 176.118 176.117 -0.391 0.000 1.018 84 I CA -0.927 60.136 61.300 -0.395 0.000 1.173 84 I CB 0.727 38.554 38.000 -0.288 0.000 1.326 84 I HN 0.518 nan 8.210 nan 0.000 0.462 85 H N 4.618 123.539 119.070 -0.249 0.000 2.547 85 H HA 0.085 4.641 4.556 -0.000 0.000 0.362 85 H C 0.663 175.880 175.328 -0.186 0.000 1.181 85 H CA -0.197 55.738 56.048 -0.189 0.000 1.376 85 H CB 0.711 30.370 29.762 -0.172 0.000 1.488 85 H HN 0.578 nan 8.280 nan 0.000 0.583 86 N N 0.761 119.471 118.700 0.017 0.000 2.700 86 N HA -0.215 4.525 4.740 -0.000 0.000 0.265 86 N C -0.625 174.851 175.510 -0.056 0.000 0.975 86 N CA 0.336 53.368 53.050 -0.030 0.000 0.800 86 N CB -1.077 37.385 38.487 -0.042 0.000 0.908 86 N HN 0.376 nan 8.380 nan 0.000 0.551 87 V N 0.658 120.538 119.914 -0.057 0.000 2.928 87 V HA 0.093 4.213 4.120 -0.000 0.000 0.307 87 V C 0.777 176.857 176.094 -0.023 0.000 1.105 87 V CA 1.140 63.408 62.300 -0.053 0.000 1.223 87 V CB 0.566 32.364 31.823 -0.043 0.000 0.930 87 V HN 0.622 nan 8.190 nan 0.000 0.499 88 E N 4.507 124.704 120.200 -0.005 0.000 2.460 88 E HA 0.439 4.789 4.350 -0.000 0.000 0.277 88 E C -0.049 176.571 176.600 0.033 0.000 1.010 88 E CA -1.023 55.383 56.400 0.010 0.000 0.838 88 E CB 0.962 30.663 29.700 0.001 0.000 1.448 88 E HN 0.242 nan 8.360 nan 0.000 0.462 89 K N 0.414 120.835 120.400 0.035 0.000 2.044 89 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 89 K C 1.924 178.557 176.600 0.055 0.000 1.049 89 K CA 2.487 58.802 56.287 0.045 0.000 0.927 89 K CB -0.359 32.164 32.500 0.039 0.000 0.713 89 K HN 0.679 nan 8.250 nan 0.000 0.443 90 Q N 0.168 119.999 119.800 0.051 0.000 2.515 90 Q HA -0.058 4.282 4.340 -0.000 0.000 0.214 90 Q C 0.156 176.213 176.000 0.094 0.000 0.971 90 Q CA 0.890 56.730 55.803 0.062 0.000 0.952 90 Q CB 0.152 28.922 28.738 0.053 0.000 0.999 90 Q HN 0.095 nan 8.270 nan 0.000 0.524 91 D N 0.677 121.142 120.400 0.109 0.000 2.349 91 D HA 0.188 4.828 4.640 -0.000 0.000 0.214 91 D C 0.099 176.534 176.300 0.225 0.000 1.063 91 D CA -0.039 54.073 54.000 0.187 0.000 0.847 91 D CB 0.408 41.289 40.800 0.134 0.000 0.933 91 D HN 0.315 nan 8.370 nan 0.000 0.513 92 I N 1.576 122.229 120.570 0.138 0.000 2.517 92 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 92 I C 0.478 176.644 176.117 0.082 0.000 1.106 92 I CA 0.137 61.509 61.300 0.120 0.000 1.402 92 I CB 0.384 38.430 38.000 0.078 0.000 1.399 92 I HN -0.087 nan 8.210 nan 0.000 0.535 93 A N 4.388 127.249 122.820 0.068 0.000 2.452 93 A HA 0.542 4.862 4.320 -0.000 0.000 0.294 93 A C -0.731 176.753 177.584 -0.168 0.000 1.010 93 A CA -0.675 51.302 52.037 -0.100 0.000 0.613 93 A CB 0.890 19.741 19.000 -0.248 0.000 1.363 93 A HN 0.433 nan 8.150 nan 0.000 0.463 94 T N 1.304 115.697 114.554 -0.268 0.000 2.767 94 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 94 T C -1.234 173.147 174.700 -0.531 0.000 0.963 94 T CA 0.442 62.351 62.100 -0.319 0.000 1.019 94 T CB 0.070 68.728 68.868 -0.349 0.000 0.923 94 T HN 0.339 nan 8.240 nan 0.000 0.468 95 Y N 2.240 122.420 120.300 -0.200 0.000 2.331 95 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 95 Y C -0.374 175.501 175.900 -0.041 0.000 0.992 95 Y CA -0.880 57.233 58.100 0.023 0.000 1.121 95 Y CB 0.888 39.456 38.460 0.180 0.000 1.184 95 Y HN 0.578 nan 8.280 nan 0.000 0.469 96 Y N 1.840 122.352 120.300 0.353 0.000 2.429 96 Y HA 0.565 5.115 4.550 -0.000 0.000 0.342 96 Y C 0.039 175.903 175.900 -0.061 0.000 1.004 96 Y CA -1.439 56.773 58.100 0.187 0.000 1.075 96 Y CB 1.407 40.017 38.460 0.251 0.000 1.214 96 Y HN 0.690 nan 8.280 nan 0.000 0.455 97 c N 0.815 119.250 118.600 -0.275 0.000 2.411 97 c HA 1.037 5.607 4.570 -0.000 0.000 0.330 97 c C -0.165 173.642 174.090 -0.472 0.000 1.224 97 c CA -0.740 55.117 56.329 -0.787 0.000 1.770 97 c CB 0.259 41.962 42.510 -1.344 0.000 2.297 97 c HN 1.056 nan 8.230 nan 0.000 0.507 98 A N 3.480 126.013 122.820 -0.478 0.000 2.606 98 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 98 A C -1.027 176.344 177.584 -0.354 0.000 1.082 98 A CA -0.503 51.154 52.037 -0.633 0.000 0.685 98 A CB 1.399 19.497 19.000 -1.504 0.000 1.284 98 A HN 2.113 nan 8.150 nan 0.000 0.408 99 L N -2.947 118.051 121.223 -0.375 0.000 2.568 99 L HA 0.825 5.165 4.340 -0.000 0.000 0.257 99 L C -1.996 174.731 176.870 -0.239 0.000 1.024 99 L CA -0.981 53.774 54.840 -0.141 0.000 0.854 99 L CB 1.589 43.655 42.059 0.012 0.000 1.460 99 L HN 0.785 nan 8.230 nan 0.000 0.409 100 W N 1.122 122.418 121.300 -0.006 0.000 2.331 100 W HA 0.480 5.139 4.660 -0.000 0.000 0.306 100 W C 0.174 176.687 176.519 -0.009 0.000 1.162 100 W CA 0.035 57.366 57.345 -0.024 0.000 1.232 100 W CB 1.225 30.682 29.460 -0.005 0.000 1.235 100 W HN 0.501 nan 8.180 nan 0.000 0.479 101 E N 2.928 123.250 120.200 0.202 0.000 2.146 101 E HA 0.530 4.880 4.350 -0.000 0.000 0.282 101 E C -0.248 176.427 176.600 0.125 0.000 0.989 101 E CA -0.641 55.830 56.400 0.119 0.000 0.799 101 E CB 0.933 30.671 29.700 0.063 0.000 1.088 101 E HN 0.525 nan 8.360 nan 0.000 0.397 102 A N 4.901 127.773 122.820 0.086 0.000 2.488 102 A HA 0.035 4.355 4.320 -0.000 0.000 0.249 102 A C 0.597 178.206 177.584 0.041 0.000 1.083 102 A CA -0.168 51.901 52.037 0.053 0.000 0.768 102 A CB 0.595 19.609 19.000 0.022 0.000 1.017 102 A HN 0.799 nan 8.150 nan 0.000 0.496 103 Q N 0.462 120.283 119.800 0.036 0.000 2.827 103 Q HA 0.084 4.424 4.340 -0.000 0.000 0.411 103 Q C 1.110 177.118 176.000 0.013 0.000 1.118 103 Q CA 0.358 56.178 55.803 0.028 0.000 0.461 103 Q CB -0.245 28.511 28.738 0.030 0.000 5.129 103 Q HN 0.894 nan 8.270 nan 0.000 0.316 104 Q N 0.716 120.521 119.800 0.008 0.000 2.558 104 Q HA 0.102 4.442 4.340 -0.000 0.000 0.186 104 Q C 0.413 176.411 176.000 -0.004 0.000 0.894 104 Q CA 0.145 55.950 55.803 0.002 0.000 0.830 104 Q CB -0.613 28.127 28.738 0.002 0.000 1.107 104 Q HN 0.510 nan 8.270 nan 0.000 0.620 105 E N 2.867 123.064 120.200 -0.005 0.000 2.376 105 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 105 E C 0.018 176.609 176.600 -0.015 0.000 1.009 105 E CA -0.416 55.978 56.400 -0.010 0.000 0.902 105 E CB 0.807 30.501 29.700 -0.009 0.000 0.972 105 E HN 0.143 nan 8.360 nan 0.000 0.439 106 L N 3.720 124.931 121.223 -0.020 0.000 2.806 106 L HA -0.041 4.299 4.340 -0.000 0.000 0.282 106 L C 1.119 177.968 176.870 -0.035 0.000 1.166 106 L CA 2.198 57.021 54.840 -0.028 0.000 0.969 106 L CB -0.571 41.471 42.059 -0.028 0.000 1.304 106 L HN 0.946 nan 8.230 nan 0.000 0.474 107 G N 3.032 111.805 108.800 -0.045 0.000 2.561 107 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.203 107 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.203 107 G C 0.115 174.981 174.900 -0.057 0.000 1.101 107 G CA -0.163 44.901 45.100 -0.060 0.000 0.711 107 G HN 0.539 nan 8.290 nan 0.000 0.511 108 K N 2.789 123.172 120.400 -0.029 0.000 2.351 108 K HA 0.300 4.620 4.320 -0.000 0.000 0.287 108 K C 0.587 177.194 176.600 0.012 0.000 1.068 108 K CA 0.551 56.833 56.287 -0.008 0.000 0.998 108 K CB 0.624 33.125 32.500 0.002 0.000 0.968 108 K HN 0.849 nan 8.250 nan 0.000 0.464 109 K N 2.109 122.527 120.400 0.031 0.000 2.378 109 K HA 0.659 4.979 4.320 -0.000 0.000 0.244 109 K C -0.466 176.290 176.600 0.261 0.000 1.039 109 K CA -0.977 55.378 56.287 0.113 0.000 0.863 109 K CB 1.640 34.163 32.500 0.038 0.000 1.326 109 K HN 0.220 nan 8.250 nan 0.000 0.460 110 I N 0.856 121.649 120.570 0.371 0.000 2.607 110 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 110 I C -1.347 174.855 176.117 0.141 0.000 1.129 110 I CA -1.023 60.447 61.300 0.283 0.000 1.042 110 I CB 2.509 40.578 38.000 0.115 0.000 1.242 110 I HN 0.554 nan 8.210 nan 0.000 0.421 111 K N 5.887 126.118 120.400 -0.283 0.000 2.262 111 K HA 0.360 4.680 4.320 -0.000 0.000 0.288 111 K C -1.083 175.313 176.600 -0.340 0.000 1.090 111 K CA -0.150 55.620 56.287 -0.861 0.000 0.918 111 K CB 0.336 31.989 32.500 -1.411 0.000 1.139 111 K HN 0.301 nan 8.250 nan 0.000 0.462 112 V N 6.056 125.802 119.914 -0.280 0.000 2.498 112 V HA 0.365 4.485 4.120 -0.000 0.000 0.279 112 V C -0.095 175.878 176.094 -0.201 0.000 1.048 112 V CA -0.420 61.812 62.300 -0.114 0.000 0.967 112 V CB 0.264 32.044 31.823 -0.072 0.000 0.988 112 V HN 0.489 nan 8.190 nan 0.000 0.473 113 F N 1.935 121.752 119.950 -0.220 0.000 2.507 113 F HA 0.734 5.261 4.527 -0.000 0.000 0.327 113 F C 0.948 176.683 175.800 -0.108 0.000 1.068 113 F CA -0.441 57.434 58.000 -0.209 0.000 0.965 113 F CB 1.552 40.375 39.000 -0.296 0.000 1.192 113 F HN 0.589 nan 8.300 nan 0.000 0.476 114 G N 1.294 110.152 108.800 0.097 0.000 2.580 114 G HA2 0.367 4.327 3.960 -0.000 0.000 0.278 114 G HA3 0.367 4.327 3.960 -0.000 0.000 0.278 114 G C -1.885 173.129 174.900 0.189 0.000 1.212 114 G CA -1.158 43.995 45.100 0.088 0.000 0.939 114 G HN 0.455 nan 8.290 nan 0.000 0.513 115 P HA 0.097 nan 4.420 nan 0.000 0.223 115 P C 0.862 178.292 177.300 0.216 0.000 1.151 115 P CA 1.372 64.560 63.100 0.147 0.000 0.787 115 P CB 0.160 31.897 31.700 0.061 0.000 0.788 116 G N -1.210 107.679 108.800 0.149 0.000 2.650 116 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 116 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 116 G C -1.043 173.807 174.900 -0.083 0.000 1.205 116 G CA -0.711 44.309 45.100 -0.133 0.000 0.781 116 G HN 0.162 nan 8.290 nan 0.000 0.648 117 T N 2.237 116.748 114.554 -0.072 0.000 2.848 117 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 117 T C -0.019 174.692 174.700 0.019 0.000 0.995 117 T CA -0.740 61.368 62.100 0.015 0.000 0.970 117 T CB 1.528 70.458 68.868 0.103 0.000 0.976 117 T HN 0.610 nan 8.240 nan 0.000 0.441 118 K N 2.352 122.749 120.400 -0.006 0.000 2.211 118 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 118 K C -0.779 175.853 176.600 0.054 0.000 1.024 118 K CA -0.897 55.396 56.287 0.010 0.000 0.887 118 K CB 1.560 34.036 32.500 -0.040 0.000 1.084 118 K HN 0.284 nan 8.250 nan 0.000 0.463 119 L N 5.483 126.788 121.223 0.137 0.000 2.260 119 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 119 L C -0.895 176.027 176.870 0.086 0.000 1.057 119 L CA -0.057 54.854 54.840 0.118 0.000 0.811 119 L CB 0.337 42.519 42.059 0.204 0.000 1.184 119 L HN 0.516 nan 8.230 nan 0.000 0.429 120 I N 6.217 126.820 120.570 0.054 0.000 2.354 120 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 120 I C -0.664 175.506 176.117 0.088 0.000 0.989 120 I CA -0.577 60.762 61.300 0.064 0.000 1.188 120 I CB 1.565 39.589 38.000 0.040 0.000 1.342 120 I HN 0.384 nan 8.210 nan 0.000 0.457 121 I N 5.802 126.428 120.570 0.093 0.000 2.382 121 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 121 I C 0.427 176.604 176.117 0.101 0.000 1.007 121 I CA -0.326 61.025 61.300 0.085 0.000 1.142 121 I CB 1.260 39.299 38.000 0.065 0.000 1.289 121 I HN 0.563 nan 8.210 nan 0.000 0.453 122 T N 0.935 115.554 114.554 0.108 0.000 2.952 122 T HA 0.547 4.897 4.350 -0.000 0.000 0.286 122 T C 0.387 175.118 174.700 0.052 0.000 1.024 122 T CA -0.559 61.600 62.100 0.099 0.000 1.029 122 T CB 2.261 71.198 68.868 0.116 0.000 1.094 122 T HN 0.406 nan 8.240 nan 0.000 0.515 123 D N -0.422 119.998 120.400 0.034 0.000 2.338 123 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 123 D C 0.280 176.582 176.300 0.003 0.000 0.967 123 D CA 0.260 54.271 54.000 0.018 0.000 0.896 123 D CB 0.158 40.968 40.800 0.016 0.000 1.028 123 D HN 0.419 nan 8.370 nan 0.000 0.493 124 K N 1.790 122.184 120.400 -0.011 0.000 2.267 124 K HA 0.127 4.447 4.320 -0.000 0.000 0.282 124 K C -0.744 175.831 176.600 -0.042 0.000 1.078 124 K CA -0.333 55.938 56.287 -0.027 0.000 0.903 124 K CB 0.715 33.192 32.500 -0.038 0.000 1.111 124 K HN -0.111 nan 8.250 nan 0.000 0.475 125 Q N 6.546 126.329 119.800 -0.028 0.000 2.257 125 Q HA 0.038 4.378 4.340 -0.000 0.000 0.273 125 Q C 0.127 176.096 176.000 -0.052 0.000 1.153 125 Q CA -0.511 55.275 55.803 -0.028 0.000 0.922 125 Q CB 0.238 28.970 28.738 -0.009 0.000 1.242 125 Q HN 0.571 nan 8.270 nan 0.000 0.409 126 L N 1.481 122.646 121.223 -0.096 0.000 2.473 126 L HA 0.214 4.554 4.340 -0.000 0.000 0.268 126 L C 0.180 177.019 176.870 -0.052 0.000 1.215 126 L CA 0.354 55.123 54.840 -0.119 0.000 0.823 126 L CB 0.216 42.128 42.059 -0.245 0.000 1.099 126 L HN 0.689 nan 8.230 nan 0.000 0.483 127 D N -0.411 119.966 120.400 -0.039 0.000 2.348 127 D HA 0.240 4.880 4.640 -0.000 0.000 0.283 127 D C 0.798 177.101 176.300 0.005 0.000 1.096 127 D CA 0.461 54.456 54.000 -0.009 0.000 0.863 127 D CB 0.753 41.547 40.800 -0.010 0.000 1.465 127 D HN 0.840 nan 8.370 nan 0.000 0.515 128 A N 0.741 123.558 122.820 -0.004 0.000 2.504 128 A HA 0.113 4.433 4.320 -0.000 0.000 0.242 128 A C 0.350 177.959 177.584 0.041 0.000 1.100 128 A CA 0.199 52.243 52.037 0.012 0.000 0.786 128 A CB -0.051 18.949 19.000 0.001 0.000 1.050 128 A HN 0.191 nan 8.150 nan 0.000 0.512 129 D N 0.012 120.441 120.400 0.047 0.000 2.371 129 D HA 0.242 4.882 4.640 -0.000 0.000 0.256 129 D C 0.295 176.655 176.300 0.101 0.000 1.193 129 D CA 0.240 54.282 54.000 0.069 0.000 0.881 129 D CB 0.917 41.750 40.800 0.056 0.000 1.143 129 D HN 0.039 nan 8.370 nan 0.000 0.473 130 V N 2.935 122.936 119.914 0.146 0.000 3.432 130 V HA 0.008 4.128 4.120 -0.000 0.000 0.298 130 V C 0.662 176.900 176.094 0.240 0.000 1.464 130 V CA 0.264 62.696 62.300 0.220 0.000 1.046 130 V CB -0.000 32.004 31.823 0.302 0.000 0.887 130 V HN 0.677 nan 8.190 nan 0.000 0.441 131 S N 1.740 117.546 115.700 0.176 0.000 2.568 131 S HA 0.241 4.711 4.470 -0.000 0.000 0.282 131 S C -2.594 172.060 174.600 0.089 0.000 1.338 131 S CA -0.785 57.496 58.200 0.134 0.000 1.045 131 S CB 0.546 63.806 63.200 0.101 0.000 0.873 131 S HN 0.170 nan 8.310 nan 0.000 0.516 132 P HA 0.172 nan 4.420 nan 0.000 0.267 132 P C -0.653 176.690 177.300 0.072 0.000 1.205 132 P CA -0.093 63.031 63.100 0.040 0.000 0.765 132 P CB 0.321 31.860 31.700 -0.270 0.000 0.828 133 K N 5.322 125.800 120.400 0.130 0.000 2.234 133 K HA 0.371 4.690 4.320 -0.000 0.000 0.277 133 K C -2.316 174.342 176.600 0.096 0.000 1.038 133 K CA -2.107 54.234 56.287 0.089 0.000 0.888 133 K CB 0.782 33.334 32.500 0.086 0.000 1.091 133 K HN 0.349 nan 8.250 nan 0.000 0.467 134 P HA 0.263 nan 4.420 nan 0.000 0.278 134 P C -0.758 176.578 177.300 0.059 0.000 1.258 134 P CA -0.346 62.793 63.100 0.065 0.000 0.811 134 P CB 1.015 32.724 31.700 0.016 0.000 1.063 135 T N 1.721 116.332 114.554 0.095 0.000 3.483 135 T HA 0.297 4.647 4.350 -0.000 0.000 0.329 135 T C -0.126 174.615 174.700 0.068 0.000 1.014 135 T CA -0.427 61.695 62.100 0.037 0.000 1.056 135 T CB 0.321 69.238 68.868 0.082 0.000 1.090 135 T HN 0.175 nan 8.240 nan 0.000 0.460 136 I N 2.893 123.380 120.570 -0.137 0.000 2.519 136 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 136 I C -0.423 175.614 176.117 -0.133 0.000 1.047 136 I CA -0.325 60.876 61.300 -0.165 0.000 1.381 136 I CB 0.175 37.924 38.000 -0.418 0.000 1.417 136 I HN 0.599 nan 8.210 nan 0.000 0.540 137 F N 5.312 125.463 119.950 0.335 0.000 2.659 137 F HA 0.439 4.966 4.527 -0.000 0.000 0.342 137 F C -0.073 175.974 175.800 0.411 0.000 1.168 137 F CA -0.401 57.782 58.000 0.305 0.000 1.003 137 F CB 1.335 40.502 39.000 0.278 0.000 1.267 137 F HN 0.166 nan 8.300 nan 0.000 0.463 138 L N 4.541 126.005 121.223 0.402 0.000 2.375 138 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 138 L C -1.966 175.028 176.870 0.207 0.000 1.107 138 L CA -1.956 53.095 54.840 0.352 0.000 0.806 138 L CB 0.480 42.681 42.059 0.238 0.000 1.146 138 L HN 0.325 nan 8.230 nan 0.000 0.447 139 P HA -0.023 nan 4.420 nan 0.000 0.269 139 P C -0.698 176.610 177.300 0.013 0.000 1.211 139 P CA -0.254 62.834 63.100 -0.021 0.000 0.781 139 P CB 0.393 32.002 31.700 -0.150 0.000 0.877 140 S N 0.918 116.616 115.700 -0.004 0.000 2.545 140 S HA 0.211 4.681 4.470 -0.000 0.000 0.275 140 S C 1.330 175.923 174.600 -0.011 0.000 1.299 140 S CA -0.583 57.618 58.200 0.002 0.000 1.048 140 S CB -0.135 63.060 63.200 -0.008 0.000 0.938 140 S HN 0.308 nan 8.310 nan 0.000 0.496 141 I N 2.835 123.404 120.570 -0.001 0.000 2.113 141 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 141 I C 2.959 179.068 176.117 -0.013 0.000 1.064 141 I CA 1.918 63.216 61.300 -0.005 0.000 1.320 141 I CB -1.124 36.877 38.000 0.002 0.000 1.028 141 I HN 0.871 nan 8.210 nan 0.000 0.406 142 A N 0.407 123.219 122.820 -0.013 0.000 1.927 142 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 142 A C 2.333 179.902 177.584 -0.024 0.000 1.185 142 A CA 2.435 54.462 52.037 -0.017 0.000 0.639 142 A CB -0.908 18.081 19.000 -0.017 0.000 0.820 142 A HN 0.616 nan 8.150 nan 0.000 0.451 143 E N -0.836 119.345 120.200 -0.032 0.000 2.118 143 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 143 E C 1.637 178.211 176.600 -0.042 0.000 0.992 143 E CA 1.585 57.960 56.400 -0.042 0.000 0.804 143 E CB -0.255 29.412 29.700 -0.056 0.000 0.741 143 E HN 0.556 nan 8.360 nan 0.000 0.458 144 T N 0.363 114.893 114.554 -0.040 0.000 3.077 144 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 144 T C 1.009 175.693 174.700 -0.026 0.000 1.146 144 T CA 1.053 63.130 62.100 -0.038 0.000 1.091 144 T CB -0.030 68.819 68.868 -0.032 0.000 0.892 144 T HN 0.069 nan 8.240 nan 0.000 0.533 145 K N -0.062 120.324 120.400 -0.022 0.000 2.358 145 K HA 0.377 4.697 4.320 -0.000 0.000 0.197 145 K C 0.990 177.579 176.600 -0.018 0.000 1.025 145 K CA -0.166 56.111 56.287 -0.017 0.000 1.104 145 K CB 0.155 32.647 32.500 -0.013 0.000 0.855 145 K HN 0.150 nan 8.250 nan 0.000 0.531 146 L N 0.220 121.428 121.223 -0.024 0.000 2.040 146 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 146 L C 1.289 178.147 176.870 -0.021 0.000 1.186 146 L CA 1.388 56.214 54.840 -0.023 0.000 1.017 146 L CB -0.184 41.857 42.059 -0.029 0.000 1.011 146 L HN 0.063 nan 8.230 nan 0.000 0.561 147 Q N 0.465 120.250 119.800 -0.025 0.000 2.247 147 Q HA 0.022 4.362 4.340 -0.000 0.000 0.205 147 Q C -0.394 175.591 176.000 -0.024 0.000 0.896 147 Q CA 0.092 55.882 55.803 -0.022 0.000 0.950 147 Q CB 0.053 28.776 28.738 -0.024 0.000 1.054 147 Q HN 0.481 nan 8.270 nan 0.000 0.482 148 K N -1.156 119.229 120.400 -0.025 0.000 3.071 148 K HA -0.229 4.091 4.320 -0.000 0.000 0.265 148 K C -0.248 176.331 176.600 -0.033 0.000 1.060 148 K CA 0.574 56.846 56.287 -0.024 0.000 0.767 148 K CB -1.646 30.845 32.500 -0.015 0.000 1.241 148 K HN 0.308 nan 8.250 nan 0.000 0.486 149 A N -0.021 122.770 122.820 -0.048 0.000 2.392 149 A HA 0.904 5.224 4.320 -0.000 0.000 0.283 149 A C 0.215 177.736 177.584 -0.105 0.000 1.197 149 A CA -0.006 51.989 52.037 -0.071 0.000 0.895 149 A CB 1.840 20.799 19.000 -0.069 0.000 1.400 149 A HN 0.318 nan 8.150 nan 0.000 0.461 150 G N -1.192 107.508 108.800 -0.168 0.000 2.706 150 G HA2 0.559 4.518 3.960 -0.000 0.000 0.297 150 G HA3 0.559 4.518 3.960 -0.000 0.000 0.297 150 G C -1.275 173.425 174.900 -0.334 0.000 1.403 150 G CA -0.278 44.671 45.100 -0.252 0.000 0.954 150 G HN 0.698 nan 8.290 nan 0.000 0.500 151 T N 1.674 116.050 114.554 -0.296 0.000 2.864 151 T HA 0.457 4.807 4.350 -0.000 0.000 0.299 151 T C -0.948 173.640 174.700 -0.188 0.000 1.011 151 T CA -0.154 61.808 62.100 -0.230 0.000 0.975 151 T CB 0.497 69.320 68.868 -0.075 0.000 0.962 151 T HN 0.343 nan 8.240 nan 0.000 0.448 152 Y N 2.130 122.331 120.300 -0.165 0.000 2.316 152 Y HA 0.696 5.246 4.550 -0.000 0.000 0.324 152 Y C 0.106 176.057 175.900 0.087 0.000 1.267 152 Y CA -1.381 56.678 58.100 -0.070 0.000 1.311 152 Y CB 0.885 39.045 38.460 -0.500 0.000 1.267 152 Y HN 0.475 nan 8.280 nan 0.000 0.516 153 L N 2.930 124.518 121.223 0.609 0.000 2.528 153 L HA 0.565 4.905 4.340 -0.000 0.000 0.267 153 L C -1.392 175.989 176.870 0.852 0.000 0.961 153 L CA -0.499 54.711 54.840 0.617 0.000 0.866 153 L CB 0.835 43.034 42.059 0.234 0.000 1.248 153 L HN 0.861 nan 8.230 nan 0.000 0.404 154 c N 3.169 122.246 118.600 0.795 0.000 2.303 154 c HA 0.795 5.365 4.570 -0.000 0.000 0.326 154 c C -0.207 174.192 174.090 0.514 0.000 1.285 154 c CA -1.129 55.611 56.329 0.685 0.000 1.675 154 c CB 0.561 43.353 42.510 0.471 0.000 2.289 154 c HN 0.806 nan 8.230 nan 0.000 0.512 155 L N 4.516 126.038 121.223 0.498 0.000 2.272 155 L HA 0.742 5.082 4.340 -0.000 0.000 0.289 155 L C -0.782 176.281 176.870 0.322 0.000 1.032 155 L CA -0.529 54.570 54.840 0.432 0.000 0.810 155 L CB 0.704 43.045 42.059 0.470 0.000 1.205 155 L HN 0.806 nan 8.230 nan 0.000 0.422 156 L N 6.164 127.581 121.223 0.324 0.000 2.325 156 L HA 0.632 4.971 4.340 -0.000 0.000 0.281 156 L C -0.305 176.830 176.870 0.443 0.000 1.004 156 L CA -0.396 54.624 54.840 0.299 0.000 0.823 156 L CB 1.477 43.640 42.059 0.174 0.000 1.236 156 L HN 0.737 nan 8.230 nan 0.000 0.415 157 E N 2.404 122.812 120.200 0.345 0.000 2.433 157 E HA 0.473 4.823 4.350 -0.000 0.000 0.273 157 E C -0.903 175.795 176.600 0.164 0.000 0.950 157 E CA -1.044 55.491 56.400 0.225 0.000 0.796 157 E CB 1.798 31.582 29.700 0.141 0.000 1.330 157 E HN 0.409 nan 8.360 nan 0.000 0.455 158 K N -0.278 120.114 120.400 -0.013 0.000 3.192 158 K HA -0.182 4.138 4.320 -0.000 0.000 0.278 158 K C -0.790 175.863 176.600 0.089 0.000 1.164 158 K CA 1.035 57.326 56.287 0.006 0.000 0.816 158 K CB -2.154 30.379 32.500 0.054 0.000 1.256 158 K HN 0.496 nan 8.250 nan 0.000 0.497 159 F N -2.132 117.867 119.950 0.081 0.000 2.425 159 F HA 0.561 5.088 4.527 -0.000 0.000 0.331 159 F C 1.147 177.107 175.800 0.265 0.000 1.085 159 F CA -1.400 56.624 58.000 0.040 0.000 1.028 159 F CB 0.666 39.474 39.000 -0.319 0.000 1.177 159 F HN -0.119 nan 8.300 nan 0.000 0.487 160 F N 2.387 122.586 119.950 0.415 0.000 2.202 160 F HA 0.278 4.804 4.527 -0.000 0.000 0.279 160 F C -0.919 175.156 175.800 0.459 0.000 1.077 160 F CA 0.200 58.443 58.000 0.405 0.000 1.193 160 F CB -1.053 38.110 39.000 0.271 0.000 1.090 160 F HN 0.323 nan 8.300 nan 0.000 0.516 161 P HA -0.256 nan 4.420 nan 0.000 0.219 161 P C 0.312 177.337 177.300 -0.458 0.000 1.149 161 P CA 2.415 65.085 63.100 -0.716 0.000 0.835 161 P CB -0.236 31.285 31.700 -0.299 0.000 0.778 162 D N -4.034 116.318 120.400 -0.079 0.000 2.554 162 D HA -0.173 4.467 4.640 -0.000 0.000 0.178 162 D C -0.353 175.913 176.300 -0.057 0.000 1.054 162 D CA 0.851 54.681 54.000 -0.283 0.000 1.052 162 D CB -2.101 37.828 40.800 -1.453 0.000 1.112 162 D HN 0.104 nan 8.370 nan 0.000 0.448 163 V N 2.032 121.905 119.914 -0.068 0.000 2.405 163 V HA 0.554 4.674 4.120 -0.000 0.000 0.264 163 V C 0.932 177.028 176.094 0.003 0.000 1.048 163 V CA -0.003 62.255 62.300 -0.069 0.000 0.966 163 V CB 0.717 32.468 31.823 -0.120 0.000 1.015 163 V HN 0.370 nan 8.190 nan 0.000 0.477 164 I N 4.611 125.175 120.570 -0.010 0.000 3.095 164 I HA 0.700 4.870 4.170 -0.000 0.000 0.310 164 I C -1.184 174.897 176.117 -0.061 0.000 1.196 164 I CA -1.100 60.172 61.300 -0.047 0.000 0.985 164 I CB 2.705 40.545 38.000 -0.267 0.000 1.250 164 I HN 0.440 nan 8.210 nan 0.000 0.446 165 K N 5.307 125.669 120.400 -0.064 0.000 2.565 165 K HA 0.650 4.970 4.320 -0.000 0.000 0.249 165 K C -1.750 174.834 176.600 -0.026 0.000 0.958 165 K CA -0.162 56.104 56.287 -0.034 0.000 0.806 165 K CB 1.705 34.195 32.500 -0.017 0.000 1.194 165 K HN 0.434 nan 8.250 nan 0.000 0.434 166 I N 4.723 125.280 120.570 -0.023 0.000 2.498 166 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 166 I C -0.417 175.705 176.117 0.009 0.000 1.032 166 I CA -0.848 60.412 61.300 -0.066 0.000 1.073 166 I CB 1.630 39.564 38.000 -0.110 0.000 1.251 166 I HN 0.685 nan 8.210 nan 0.000 0.426 167 H N 2.947 121.914 119.070 -0.172 0.000 3.008 167 H HA 0.464 5.020 4.556 -0.000 0.000 0.354 167 H C -2.278 172.955 175.328 -0.157 0.000 1.252 167 H CA -0.919 55.091 56.048 -0.063 0.000 1.117 167 H CB 1.101 30.851 29.762 -0.020 0.000 1.857 167 H HN 0.490 nan 8.280 nan 0.000 0.547 168 W N 0.420 121.637 121.300 -0.137 0.000 2.655 168 W HA 0.594 5.254 4.660 -0.000 0.000 0.358 168 W C 0.165 176.654 176.519 -0.050 0.000 1.100 168 W CA -0.351 56.894 57.345 -0.166 0.000 1.195 168 W CB 1.498 30.887 29.460 -0.118 0.000 1.403 168 W HN 0.662 nan 8.180 nan 0.000 0.589 169 E N -0.335 120.007 120.200 0.236 0.000 2.359 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.223 169 E C 0.139 176.848 176.600 0.181 0.000 0.877 169 E CA -0.713 55.794 56.400 0.177 0.000 0.887 169 E CB 1.948 31.701 29.700 0.089 0.000 1.890 169 E HN 0.316 nan 8.360 nan 0.000 0.419 170 E N 0.140 120.383 120.200 0.070 0.000 2.872 170 E HA 0.201 4.551 4.350 -0.000 0.000 0.221 170 E C 0.666 177.238 176.600 -0.046 0.000 1.119 170 E CA 0.332 56.707 56.400 -0.041 0.000 1.048 170 E CB 0.671 30.354 29.700 -0.030 0.000 2.574 170 E HN 0.278 nan 8.360 nan 0.000 0.568 171 K N -0.736 119.652 120.400 -0.019 0.000 2.990 171 K HA 0.039 4.359 4.320 -0.000 0.000 0.294 171 K C 0.724 177.324 176.600 -0.001 0.000 2.999 171 K CA 0.403 56.684 56.287 -0.010 0.000 1.605 171 K CB -0.663 31.823 32.500 -0.023 0.000 3.210 171 K HN -0.135 nan 8.250 nan 0.000 0.293 172 K N 1.144 121.540 120.400 -0.007 0.000 2.432 172 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 172 K C 0.493 177.095 176.600 0.004 0.000 1.038 172 K CA 1.315 57.602 56.287 0.000 0.000 0.986 172 K CB 0.391 32.889 32.500 -0.002 0.000 0.782 172 K HN 0.412 nan 8.250 nan 0.000 0.485 173 S N 1.525 117.226 115.700 0.002 0.000 2.741 173 S HA 0.026 4.496 4.470 -0.000 0.000 0.247 173 S C 0.137 174.749 174.600 0.021 0.000 1.050 173 S CA -0.915 57.290 58.200 0.009 0.000 1.025 173 S CB -0.654 62.549 63.200 0.005 0.000 0.897 173 S HN 0.222 nan 8.310 nan 0.000 0.508 174 N N 2.923 121.637 118.700 0.024 0.000 2.278 174 N HA -0.068 4.672 4.740 -0.000 0.000 0.287 174 N C -0.349 175.194 175.510 0.055 0.000 1.374 174 N CA 0.699 53.775 53.050 0.043 0.000 1.007 174 N CB -0.392 38.120 38.487 0.042 0.000 1.428 174 N HN 0.539 nan 8.380 nan 0.000 0.489 175 T N -0.962 113.632 114.554 0.067 0.000 2.900 175 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 175 T C 0.463 175.224 174.700 0.102 0.000 1.044 175 T CA -1.001 61.138 62.100 0.066 0.000 0.995 175 T CB 1.332 70.225 68.868 0.042 0.000 1.072 175 T HN 0.277 nan 8.240 nan 0.000 0.473 176 I N 2.737 123.367 120.570 0.100 0.000 2.752 176 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 176 I C 0.316 176.496 176.117 0.105 0.000 1.188 176 I CA -0.326 61.060 61.300 0.143 0.000 1.427 176 I CB 0.306 38.347 38.000 0.069 0.000 1.365 176 I HN 0.537 nan 8.210 nan 0.000 0.585 177 L N 4.645 125.946 121.223 0.131 0.000 2.644 177 L HA 0.617 4.957 4.340 -0.000 0.000 0.187 177 L C 0.915 177.803 176.870 0.031 0.000 1.767 177 L CA -0.041 54.843 54.840 0.073 0.000 3.065 177 L CB -0.248 41.852 42.059 0.068 0.000 2.923 177 L HN 0.663 nan 8.230 nan 0.000 0.799 178 G N -0.555 108.238 108.800 -0.012 0.000 3.582 178 G HA2 0.490 4.450 3.960 -0.000 0.000 0.302 178 G HA3 0.490 4.450 3.960 -0.000 0.000 0.302 178 G C -0.822 174.009 174.900 -0.114 0.000 1.418 178 G CA 0.038 45.110 45.100 -0.047 0.000 0.718 178 G HN 0.427 nan 8.290 nan 0.000 0.479 179 S N 0.538 116.165 115.700 -0.122 0.000 2.758 179 S HA 0.829 5.299 4.470 -0.000 0.000 0.292 179 S C -0.220 174.194 174.600 -0.310 0.000 1.131 179 S CA -0.764 57.280 58.200 -0.260 0.000 0.997 179 S CB 1.930 64.992 63.200 -0.229 0.000 1.111 179 S HN 0.472 nan 8.310 nan 0.000 0.552 180 Q N -0.108 119.332 119.800 -0.601 0.000 2.451 180 Q HA 0.594 4.933 4.340 -0.000 0.000 0.281 180 Q C -1.246 174.140 176.000 -1.024 0.000 1.099 180 Q CA -0.826 54.526 55.803 -0.751 0.000 0.806 180 Q CB 2.291 30.538 28.738 -0.818 0.000 1.419 180 Q HN 0.867 nan 8.270 nan 0.000 0.427 181 E N -0.308 119.491 120.200 -0.669 0.000 2.429 181 E HA 0.737 5.087 4.350 -0.000 0.000 0.276 181 E C -0.805 175.664 176.600 -0.218 0.000 0.953 181 E CA -1.276 54.874 56.400 -0.417 0.000 0.787 181 E CB 1.408 30.986 29.700 -0.202 0.000 1.307 181 E HN 0.588 nan 8.360 nan 0.000 0.458 182 G N 0.573 109.192 108.800 -0.302 0.000 2.511 182 G HA2 0.261 4.221 3.960 -0.000 0.000 0.316 182 G HA3 0.261 4.221 3.960 -0.000 0.000 0.316 182 G C -0.325 174.430 174.900 -0.242 0.000 1.210 182 G CA -0.787 44.129 45.100 -0.307 0.000 0.969 182 G HN 0.455 nan 8.290 nan 0.000 0.492 183 N N -0.065 118.563 118.700 -0.119 0.000 2.508 183 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 183 N C 0.303 175.796 175.510 -0.028 0.000 1.216 183 N CA 0.253 53.274 53.050 -0.049 0.000 0.943 183 N CB 0.683 39.171 38.487 0.001 0.000 1.113 183 N HN 0.306 nan 8.380 nan 0.000 0.447 184 T N 1.822 116.389 114.554 0.022 0.000 2.870 184 T HA 0.137 4.487 4.350 -0.000 0.000 0.300 184 T C 0.591 175.366 174.700 0.125 0.000 0.989 184 T CA 0.113 62.270 62.100 0.096 0.000 1.139 184 T CB 0.312 69.244 68.868 0.107 0.000 0.920 184 T HN 0.273 nan 8.240 nan 0.000 0.537 185 M N 3.048 122.743 119.600 0.158 0.000 2.436 185 M HA 0.427 4.907 4.480 -0.000 0.000 0.331 185 M C -0.232 176.171 176.300 0.172 0.000 1.135 185 M CA -0.879 54.513 55.300 0.152 0.000 0.987 185 M CB 1.513 34.185 32.600 0.121 0.000 1.687 185 M HN 0.440 nan 8.290 nan 0.000 0.445 186 K N 1.889 122.361 120.400 0.119 0.000 2.144 186 K HA 0.391 4.710 4.320 -0.000 0.000 0.270 186 K C -0.905 175.586 176.600 -0.182 0.000 1.005 186 K CA -0.106 56.077 56.287 -0.174 0.000 0.932 186 K CB 0.840 33.240 32.500 -0.167 0.000 1.021 186 K HN 0.739 nan 8.250 nan 0.000 0.462 187 T N 1.327 115.705 114.554 -0.294 0.000 3.296 187 T HA 0.251 4.601 4.350 -0.000 0.000 0.333 187 T C -1.081 173.514 174.700 -0.175 0.000 1.280 187 T CA -0.981 61.019 62.100 -0.167 0.000 1.558 187 T CB -0.262 68.537 68.868 -0.115 0.000 0.929 187 T HN 0.787 nan 8.240 nan 0.000 0.596 188 N N 3.545 122.152 118.700 -0.155 0.000 2.525 188 N HA -0.143 4.597 4.740 -0.000 0.000 0.283 188 N C -0.104 175.318 175.510 -0.146 0.000 1.259 188 N CA 1.526 54.505 53.050 -0.118 0.000 0.689 188 N CB -1.101 37.340 38.487 -0.077 0.000 0.899 188 N HN 1.250 nan 8.380 nan 0.000 0.541 189 D N -2.437 117.860 120.400 -0.172 0.000 2.702 189 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 189 D C -0.276 175.958 176.300 -0.110 0.000 1.164 189 D CA 1.898 55.820 54.000 -0.130 0.000 0.638 189 D CB -1.202 39.562 40.800 -0.058 0.000 1.041 189 D HN 0.650 nan 8.370 nan 0.000 0.422 190 T N -1.701 112.650 114.554 -0.339 0.000 2.893 190 T HA 0.537 4.887 4.350 -0.000 0.000 0.337 190 T C -1.782 172.569 174.700 -0.581 0.000 1.587 190 T CA -0.829 61.139 62.100 -0.220 0.000 1.066 190 T CB 0.765 69.578 68.868 -0.092 0.000 1.414 190 T HN 0.191 nan 8.240 nan 0.000 0.488 191 Y N 1.782 121.820 120.300 -0.437 0.000 2.633 191 Y HA 0.829 5.379 4.550 -0.000 0.000 0.339 191 Y C 0.271 175.584 175.900 -0.979 0.000 1.045 191 Y CA -1.289 56.434 58.100 -0.629 0.000 1.098 191 Y CB 1.868 39.970 38.460 -0.596 0.000 1.296 191 Y HN 0.787 nan 8.280 nan 0.000 0.494 192 M N 0.470 119.895 119.600 -0.290 0.000 2.631 192 M HA 0.782 5.262 4.480 -0.000 0.000 0.288 192 M C -1.655 174.817 176.300 0.286 0.000 1.260 192 M CA -0.750 54.561 55.300 0.019 0.000 0.842 192 M CB 3.218 35.884 32.600 0.111 0.000 1.743 192 M HN 0.534 nan 8.290 nan 0.000 0.461 193 K N 1.149 121.808 120.400 0.432 0.000 2.598 193 K HA 0.649 4.969 4.320 -0.000 0.000 0.271 193 K C -2.294 174.515 176.600 0.349 0.000 0.947 193 K CA -0.675 55.791 56.287 0.298 0.000 0.854 193 K CB 1.989 34.655 32.500 0.277 0.000 1.401 193 K HN 0.827 nan 8.250 nan 0.000 0.415 194 F N -0.718 119.373 119.950 0.235 0.000 2.576 194 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 194 F C -0.790 175.199 175.800 0.314 0.000 1.078 194 F CA -0.918 57.239 58.000 0.263 0.000 0.921 194 F CB 2.155 41.300 39.000 0.241 0.000 1.232 194 F HN 0.261 nan 8.300 nan 0.000 0.459 195 S N 1.928 117.954 115.700 0.543 0.000 2.536 195 S HA 0.779 5.249 4.470 -0.000 0.000 0.287 195 S C -1.836 173.187 174.600 0.705 0.000 1.101 195 S CA -0.545 57.919 58.200 0.440 0.000 0.950 195 S CB 0.859 64.247 63.200 0.313 0.000 1.056 195 S HN 0.901 nan 8.310 nan 0.000 0.481 196 W N 4.101 125.601 121.300 0.334 0.000 2.950 196 W HA 0.821 5.481 4.660 -0.000 0.000 0.340 196 W C -2.131 174.250 176.519 -0.230 0.000 1.139 196 W CA -1.109 56.305 57.345 0.115 0.000 1.188 196 W CB 0.725 30.235 29.460 0.083 0.000 1.426 196 W HN 0.575 nan 8.180 nan 0.000 0.531 197 L N 2.702 123.641 121.223 -0.472 0.000 2.436 197 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 197 L C -0.789 175.857 176.870 -0.373 0.000 0.974 197 L CA -0.363 54.066 54.840 -0.686 0.000 0.826 197 L CB 2.635 43.825 42.059 -1.447 0.000 1.291 197 L HN 0.600 nan 8.230 nan 0.000 0.406 198 T N 4.521 118.932 114.554 -0.238 0.000 2.801 198 T HA 0.464 4.814 4.350 -0.000 0.000 0.306 198 T C -0.299 174.283 174.700 -0.197 0.000 1.020 198 T CA -0.378 61.616 62.100 -0.178 0.000 0.948 198 T CB 0.609 69.437 68.868 -0.066 0.000 0.962 198 T HN 0.528 nan 8.240 nan 0.000 0.465 199 V N 3.152 122.918 119.914 -0.247 0.000 2.530 199 V HA 0.513 4.633 4.120 -0.000 0.000 0.282 199 V C -2.588 173.448 176.094 -0.096 0.000 1.048 199 V CA -2.465 59.734 62.300 -0.169 0.000 0.997 199 V CB 0.345 32.056 31.823 -0.187 0.000 0.987 199 V HN 0.448 nan 8.190 nan 0.000 0.477 200 P HA 0.162 nan 4.420 nan 0.000 0.273 200 P C 0.866 178.161 177.300 -0.008 0.000 1.250 200 P CA -0.144 62.941 63.100 -0.024 0.000 0.793 200 P CB 0.660 32.355 31.700 -0.009 0.000 1.011 201 E N 1.935 122.130 120.200 -0.009 0.000 2.113 201 E HA -0.344 4.006 4.350 -0.000 0.000 0.210 201 E C 1.704 178.315 176.600 0.017 0.000 1.040 201 E CA 2.379 58.779 56.400 -0.000 0.000 0.847 201 E CB -0.606 29.094 29.700 -0.001 0.000 0.755 201 E HN 0.225 nan 8.360 nan 0.000 0.459 202 K N 0.238 120.652 120.400 0.023 0.000 1.977 202 K HA -0.080 4.239 4.320 -0.000 0.000 0.218 202 K C 2.139 178.775 176.600 0.060 0.000 1.051 202 K CA 2.451 58.759 56.287 0.035 0.000 0.953 202 K CB -1.050 31.469 32.500 0.032 0.000 0.727 202 K HN 0.145 nan 8.250 nan 0.000 0.445 203 S N 0.837 116.589 115.700 0.087 0.000 2.571 203 S HA -0.079 4.391 4.470 -0.000 0.000 0.245 203 S C 1.522 176.252 174.600 0.217 0.000 0.976 203 S CA 0.772 59.069 58.200 0.162 0.000 0.954 203 S CB -0.413 62.938 63.200 0.250 0.000 0.756 203 S HN 0.187 nan 8.310 nan 0.000 0.535 204 L N 2.252 123.554 121.223 0.131 0.000 2.081 204 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 204 L C 2.091 179.052 176.870 0.151 0.000 1.080 204 L CA 1.942 56.855 54.840 0.122 0.000 0.754 204 L CB -0.951 41.140 42.059 0.052 0.000 0.893 204 L HN 0.454 nan 8.230 nan 0.000 0.433 205 D N -1.585 118.883 120.400 0.114 0.000 2.194 205 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 205 D C 0.941 177.298 176.300 0.094 0.000 0.964 205 D CA 0.519 54.575 54.000 0.093 0.000 0.846 205 D CB -0.230 40.605 40.800 0.060 0.000 0.962 205 D HN 0.206 nan 8.370 nan 0.000 0.490 206 K N 0.183 120.633 120.400 0.082 0.000 2.159 206 K HA 0.104 4.424 4.320 -0.000 0.000 0.242 206 K C 0.352 176.954 176.600 0.004 0.000 1.043 206 K CA -0.139 56.144 56.287 -0.006 0.000 0.856 206 K CB 0.508 32.938 32.500 -0.118 0.000 1.072 206 K HN 0.175 nan 8.250 nan 0.000 0.514 207 E N 0.387 120.524 120.200 -0.106 0.000 2.222 207 E HA 0.194 4.544 4.350 -0.000 0.000 0.267 207 E C -0.981 175.479 176.600 -0.234 0.000 0.963 207 E CA -0.625 55.758 56.400 -0.027 0.000 0.837 207 E CB 0.987 30.691 29.700 0.007 0.000 1.183 207 E HN 0.457 nan 8.360 nan 0.000 0.403 208 H N 1.640 120.741 119.070 0.052 0.000 2.928 208 H HA 0.518 5.074 4.556 -0.000 0.000 0.371 208 H C -0.586 174.792 175.328 0.083 0.000 1.186 208 H CA -0.849 55.217 56.048 0.029 0.000 1.134 208 H CB 1.822 31.506 29.762 -0.130 0.000 1.824 208 H HN 0.421 nan 8.280 nan 0.000 0.554 209 R N 0.595 121.227 120.500 0.220 0.000 2.621 209 R HA 0.296 4.635 4.340 -0.000 0.000 0.284 209 R C -1.023 175.177 176.300 -0.168 0.000 0.998 209 R CA -0.623 55.532 56.100 0.091 0.000 0.895 209 R CB 2.542 32.852 30.300 0.017 0.000 1.195 209 R HN 0.515 nan 8.270 nan 0.000 0.450 210 c N 5.887 124.273 118.600 -0.357 0.000 2.246 210 c HA 0.530 5.100 4.570 -0.000 0.000 0.329 210 c C 0.050 173.840 174.090 -0.499 0.000 1.221 210 c CA -0.479 55.320 56.329 -0.885 0.000 1.697 210 c CB -1.145 40.893 42.510 -0.787 0.000 2.312 210 c HN 0.690 nan 8.230 nan 0.000 0.509 211 I N 7.045 127.256 120.570 -0.599 0.000 2.312 211 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 211 I C -0.294 175.645 176.117 -0.297 0.000 1.008 211 I CA -0.281 60.771 61.300 -0.412 0.000 1.226 211 I CB 1.438 39.137 38.000 -0.501 0.000 1.371 211 I HN 0.344 nan 8.210 nan 0.000 0.468 212 V N 6.249 126.061 119.914 -0.170 0.000 2.398 212 V HA 0.448 4.567 4.120 -0.000 0.000 0.286 212 V C -0.018 176.046 176.094 -0.050 0.000 1.026 212 V CA -0.763 61.464 62.300 -0.120 0.000 0.868 212 V CB 1.559 33.297 31.823 -0.141 0.000 0.982 212 V HN 0.616 nan 8.190 nan 0.000 0.443 213 R N 3.010 123.496 120.500 -0.023 0.000 2.265 213 R HA 0.607 4.947 4.340 -0.000 0.000 0.328 213 R C -1.053 175.256 176.300 0.016 0.000 0.969 213 R CA -0.258 55.845 56.100 0.004 0.000 0.832 213 R CB 0.431 30.736 30.300 0.009 0.000 1.139 213 R HN 0.915 nan 8.270 nan 0.000 0.457 214 H N 0.687 119.702 119.070 -0.092 0.000 2.930 214 H HA 0.186 4.742 4.556 -0.000 0.000 0.371 214 H C 0.244 175.545 175.328 -0.045 0.000 1.169 214 H CA -0.568 55.416 56.048 -0.106 0.000 1.157 214 H CB 1.886 31.549 29.762 -0.165 0.000 1.789 214 H HN 0.752 nan 8.280 nan 0.000 0.547 215 E N 2.024 121.824 120.200 -0.666 0.000 2.171 215 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 215 E C 0.022 176.550 176.600 -0.120 0.000 0.997 215 E CA 1.339 57.536 56.400 -0.338 0.000 0.810 215 E CB 0.151 29.651 29.700 -0.333 0.000 0.738 215 E HN 0.528 nan 8.360 nan 0.000 0.467 216 N N 1.109 119.830 118.700 0.034 0.000 2.275 216 N HA 0.058 4.798 4.740 -0.000 0.000 0.236 216 N C -0.588 175.051 175.510 0.216 0.000 1.154 216 N CA -0.145 53.030 53.050 0.208 0.000 0.866 216 N CB 0.251 38.918 38.487 0.301 0.000 1.093 216 N HN 0.096 nan 8.380 nan 0.000 0.515 217 N N 1.735 120.540 118.700 0.175 0.000 2.344 217 N HA -0.007 4.733 4.740 -0.000 0.000 0.236 217 N C 0.542 176.097 175.510 0.075 0.000 1.279 217 N CA 0.369 53.483 53.050 0.107 0.000 0.882 217 N CB 0.897 39.424 38.487 0.067 0.000 1.110 217 N HN -0.043 nan 8.380 nan 0.000 0.436 218 K N 2.142 122.575 120.400 0.055 0.000 2.489 218 K HA -0.039 4.281 4.320 -0.000 0.000 0.278 218 K C 0.573 177.193 176.600 0.033 0.000 1.000 218 K CA 0.178 56.491 56.287 0.042 0.000 1.012 218 K CB 0.077 32.595 32.500 0.031 0.000 0.903 218 K HN 0.537 nan 8.250 nan 0.000 0.485 219 N N 0.863 119.581 118.700 0.031 0.000 2.936 219 N HA -0.207 4.533 4.740 -0.000 0.000 0.236 219 N C 0.698 176.222 175.510 0.023 0.000 0.930 219 N CA 1.332 54.396 53.050 0.024 0.000 0.966 219 N CB -1.168 37.331 38.487 0.019 0.000 1.090 219 N HN 0.961 nan 8.380 nan 0.000 0.592 220 G N -0.744 108.074 108.800 0.029 0.000 2.160 220 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 220 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 220 G C 0.121 175.032 174.900 0.019 0.000 1.008 220 G CA 1.105 46.219 45.100 0.023 0.000 0.724 220 G HN 1.278 nan 8.290 nan 0.000 0.514 221 V N -3.416 116.510 119.914 0.020 0.000 3.046 221 V HA 0.811 4.930 4.120 -0.000 0.000 0.316 221 V C 0.251 176.355 176.094 0.016 0.000 1.104 221 V CA -1.472 60.838 62.300 0.017 0.000 1.006 221 V CB 1.672 33.504 31.823 0.015 0.000 1.058 221 V HN 0.046 nan 8.190 nan 0.000 0.440 222 D N 1.713 122.122 120.400 0.015 0.000 2.478 222 D HA 0.143 4.783 4.640 -0.000 0.000 0.234 222 D C -0.064 176.234 176.300 -0.003 0.000 1.154 222 D CA 0.817 54.823 54.000 0.010 0.000 0.874 222 D CB 0.340 41.153 40.800 0.021 0.000 1.198 222 D HN 0.773 nan 8.370 nan 0.000 0.455 223 Q N 1.351 121.139 119.800 -0.020 0.000 2.278 223 Q HA 0.159 4.499 4.340 -0.000 0.000 0.257 223 Q C -0.878 175.087 176.000 -0.058 0.000 0.928 223 Q CA -0.466 55.317 55.803 -0.032 0.000 0.932 223 Q CB 0.876 29.591 28.738 -0.038 0.000 1.221 223 Q HN 0.430 nan 8.270 nan 0.000 0.434 224 E N 5.023 125.194 120.200 -0.049 0.000 2.073 224 E HA 0.280 4.630 4.350 -0.000 0.000 0.269 224 E C -1.045 175.522 176.600 -0.056 0.000 0.917 224 E CA -0.400 55.963 56.400 -0.061 0.000 0.757 224 E CB 0.711 30.389 29.700 -0.037 0.000 1.111 224 E HN 0.587 nan 8.360 nan 0.000 0.410 225 I N 6.249 126.777 120.570 -0.070 0.000 2.312 225 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 225 I C 0.044 176.168 176.117 0.011 0.000 1.031 225 I CA -0.561 60.711 61.300 -0.046 0.000 1.293 225 I CB 0.918 38.900 38.000 -0.029 0.000 1.403 225 I HN 0.452 nan 8.210 nan 0.000 0.484 226 I N 6.538 127.083 120.570 -0.043 0.000 2.352 226 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 226 I C -0.545 175.525 176.117 -0.078 0.000 1.036 226 I CA -0.028 61.269 61.300 -0.005 0.000 1.336 226 I CB 0.284 38.269 38.000 -0.025 0.000 1.407 226 I HN 0.380 nan 8.210 nan 0.000 0.497 227 F N 7.711 127.642 119.950 -0.032 0.000 2.361 227 F HA 0.408 4.935 4.527 -0.000 0.000 0.364 227 F C -1.894 173.916 175.800 0.017 0.000 1.117 227 F CA -2.063 55.914 58.000 -0.039 0.000 1.071 227 F CB 1.014 39.866 39.000 -0.246 0.000 1.188 227 F HN 0.247 nan 8.300 nan 0.000 0.464 228 P HA -0.085 nan 4.420 nan 0.000 0.270 228 P C -1.979 175.496 177.300 0.292 0.000 1.216 228 P CA -0.513 62.692 63.100 0.176 0.000 0.788 228 P CB 0.260 32.041 31.700 0.134 0.000 0.883 229 P HA 0.015 nan 4.420 nan 0.000 0.208 229 P C -0.852 176.607 177.300 0.265 0.000 1.100 229 P CA 0.327 63.583 63.100 0.260 0.000 0.673 229 P CB 0.384 32.176 31.700 0.153 0.000 0.690 230 I N 0.000 120.670 120.570 0.167 0.000 2.984 230 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 230 I CA 0.000 61.374 61.300 0.123 0.000 1.566 230 I CB 0.000 38.072 38.000 0.120 0.000 1.214 230 I HN 0.000 nan 8.210 nan 0.000 0.494