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 3dad_1_B DATA FIRST_RESID 14 DATA SEQUENCE SVVTVRVQYL EDTDPFASAN FPEPRRAPTC SLDGALPLGA QIPAVHRLLG DATA SEQUENCE APLKLEDSAL QVSPSGYYLD TELSLEEQRX XXXXXXXXXX XXXXPTLILR DATA SEQUENCE TQLSVRVNAI LEKLYSSSGP ELRRSLFSLK QIFQEDKDLV PEFVHSEGLS DATA SEQUENCE CLIRVGAAAD HNYQSYILRA LGQLMLFVDG MLGVVAHSDT IQWLYTLCAS DATA SEQUENCE LSRLVVKTAL KLLLVFVEYS ENNAPLFIRA VNSVASTTGA PPWANLVSIL DATA SEQUENCE EEKNGADPEL LVYTVTLINK TLAALPDQDS FYDVTDALEQ QGMEALVQRH DATA SEQUENCE LGTAGTDVDL RTQLVLYENA LKLEDG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.606 174.600 0.009 0.000 1.055 14 S CA 0.000 58.205 58.200 0.008 0.000 1.107 14 S CB 0.000 63.204 63.200 0.007 0.000 0.593 15 V N 2.517 122.436 119.914 0.008 0.000 2.149 15 V HA 0.179 4.299 4.120 -0.000 0.000 0.245 15 V C 0.215 176.314 176.094 0.009 0.000 1.349 15 V CA -0.377 61.928 62.300 0.009 0.000 1.289 15 V CB -0.279 31.549 31.823 0.007 0.000 1.401 15 V HN 0.626 nan 8.190 nan 0.000 0.501 16 V N 3.883 123.804 119.914 0.011 0.000 2.599 16 V HA 0.090 4.210 4.120 -0.000 0.000 0.300 16 V C 0.878 176.979 176.094 0.012 0.000 1.034 16 V CA 0.580 62.887 62.300 0.012 0.000 1.115 16 V CB 1.032 32.864 31.823 0.014 0.000 0.934 16 V HN 0.824 nan 8.190 nan 0.000 0.485 17 T N 5.181 119.741 114.554 0.010 0.000 2.824 17 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 17 T C -0.215 174.492 174.700 0.011 0.000 0.995 17 T CA -0.350 61.755 62.100 0.010 0.000 1.009 17 T CB 1.525 70.397 68.868 0.008 0.000 0.955 17 T HN 0.794 nan 8.240 nan 0.000 0.452 18 V N -0.914 119.008 119.914 0.012 0.000 3.165 18 V HA 1.020 5.140 4.120 -0.000 0.000 0.309 18 V C -0.649 175.453 176.094 0.012 0.000 1.267 18 V CA -1.563 60.744 62.300 0.012 0.000 1.067 18 V CB 1.506 33.338 31.823 0.015 0.000 1.082 18 V HN 0.957 nan 8.190 nan 0.000 0.451 19 R N 0.757 121.264 120.500 0.012 0.000 2.275 19 R HA 0.837 5.177 4.340 -0.000 0.000 0.326 19 R C -0.308 176.002 176.300 0.017 0.000 0.973 19 R CA 0.011 56.119 56.100 0.013 0.000 0.854 19 R CB 0.585 30.891 30.300 0.010 0.000 1.156 19 R HN 2.149 nan 8.270 nan 0.000 0.487 20 V N -0.723 119.204 119.914 0.023 0.000 2.743 20 V HA 0.801 4.921 4.120 -0.000 0.000 0.301 20 V C -0.008 176.111 176.094 0.042 0.000 1.057 20 V CA -0.783 61.536 62.300 0.032 0.000 1.006 20 V CB 1.601 33.447 31.823 0.038 0.000 1.024 20 V HN 0.960 nan 8.190 nan 0.000 0.473 21 Q N 1.576 121.410 119.800 0.056 0.000 2.391 21 Q HA 0.448 4.788 4.340 -0.000 0.000 0.279 21 Q C -2.164 173.915 176.000 0.132 0.000 1.028 21 Q CA -0.748 55.102 55.803 0.078 0.000 0.836 21 Q CB 2.698 31.459 28.738 0.039 0.000 1.414 21 Q HN 0.920 nan 8.270 nan 0.000 0.397 22 Y N 2.523 122.824 120.300 0.002 0.000 2.352 22 Y HA 0.662 5.212 4.550 -0.000 0.000 0.326 22 Y C -1.658 174.239 175.900 -0.005 0.000 1.166 22 Y CA -0.929 57.172 58.100 0.002 0.000 1.182 22 Y CB 1.211 39.680 38.460 0.015 0.000 1.216 22 Y HN 0.591 nan 8.280 nan 0.000 0.474 23 L N 5.505 126.302 121.223 -0.711 0.000 2.457 23 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 23 L C -1.294 175.034 176.870 -0.903 0.000 0.979 23 L CA -0.614 53.844 54.840 -0.636 0.000 0.857 23 L CB 1.281 43.176 42.059 -0.273 0.000 1.213 23 L HN 0.709 nan 8.230 nan 0.000 0.418 24 E N 3.718 123.424 120.200 -0.823 0.000 2.299 24 E HA 0.359 4.709 4.350 -0.000 0.000 0.272 24 E C -0.865 175.606 176.600 -0.215 0.000 1.043 24 E CA 0.437 56.559 56.400 -0.463 0.000 0.895 24 E CB 0.495 30.064 29.700 -0.218 0.000 1.011 24 E HN 0.563 nan 8.360 nan 0.000 0.432 25 D N 2.687 123.016 120.400 -0.117 0.000 3.784 25 D HA 0.028 4.668 4.640 -0.000 0.000 0.261 25 D C -0.164 176.125 176.300 -0.019 0.000 1.391 25 D CA -0.285 53.675 54.000 -0.067 0.000 0.797 25 D CB -0.355 40.399 40.800 -0.075 0.000 1.391 25 D HN 0.348 nan 8.370 nan 0.000 0.734 26 T N -0.620 113.938 114.554 0.007 0.000 2.939 26 T HA -0.025 4.325 4.350 -0.000 0.000 0.254 26 T C 0.411 175.132 174.700 0.035 0.000 1.041 26 T CA 0.811 62.929 62.100 0.031 0.000 1.142 26 T CB 0.085 68.983 68.868 0.050 0.000 0.874 26 T HN 0.191 nan 8.240 nan 0.000 0.452 27 D N 1.817 122.239 120.400 0.036 0.000 2.456 27 D HA 0.246 4.886 4.640 -0.000 0.000 0.219 27 D C -1.933 174.388 176.300 0.036 0.000 1.126 27 D CA -2.583 51.457 54.000 0.068 0.000 0.890 27 D CB 1.494 42.338 40.800 0.073 0.000 1.025 27 D HN 0.002 nan 8.370 nan 0.000 0.511 28 P HA -0.086 nan 4.420 nan 0.000 0.218 28 P C 0.660 177.795 177.300 -0.274 0.000 1.148 28 P CA 0.854 63.841 63.100 -0.188 0.000 0.822 28 P CB -0.001 31.509 31.700 -0.317 0.000 0.784 29 F N -0.995 118.908 119.950 -0.078 0.000 2.725 29 F HA 0.272 4.800 4.527 0.000 0.000 0.303 29 F C 1.270 177.038 175.800 -0.053 0.000 1.167 29 F CA -0.282 57.673 58.000 -0.075 0.000 1.403 29 F CB -0.659 38.300 39.000 -0.067 0.000 1.077 29 F HN -0.135 nan 8.300 nan 0.000 0.537 30 A N -0.944 121.912 122.820 0.061 0.000 2.386 30 A HA 0.652 4.972 4.320 -0.000 0.000 0.308 30 A C 0.165 177.745 177.584 -0.006 0.000 1.128 30 A CA -0.745 51.313 52.037 0.036 0.000 0.789 30 A CB 0.530 19.552 19.000 0.036 0.000 1.325 30 A HN 0.006 nan 8.150 nan 0.000 0.437 31 S N 1.040 116.737 115.700 -0.004 0.000 2.575 31 S HA 0.296 4.766 4.470 -0.000 0.000 0.295 31 S C 0.655 175.239 174.600 -0.028 0.000 1.267 31 S CA 0.277 58.467 58.200 -0.016 0.000 1.074 31 S CB 0.267 63.461 63.200 -0.010 0.000 0.829 31 S HN 1.371 nan 8.310 nan 0.000 0.497 32 A N 4.516 127.313 122.820 -0.040 0.000 2.541 32 A HA 0.183 4.503 4.320 -0.000 0.000 0.293 32 A C 0.346 177.902 177.584 -0.047 0.000 1.307 32 A CA -0.603 51.403 52.037 -0.051 0.000 0.978 32 A CB -0.673 18.293 19.000 -0.056 0.000 1.111 32 A HN 0.814 nan 8.150 nan 0.000 0.535 33 N N 0.664 119.333 118.700 -0.050 0.000 2.492 33 N HA 0.424 5.164 4.740 -0.000 0.000 0.260 33 N C 0.240 175.711 175.510 -0.065 0.000 1.215 33 N CA 0.969 53.990 53.050 -0.049 0.000 0.923 33 N CB 0.260 38.720 38.487 -0.046 0.000 1.092 33 N HN 0.540 nan 8.380 nan 0.000 0.448 34 F N 0.181 120.100 119.950 -0.051 0.000 2.435 34 F HA 0.422 4.948 4.527 -0.000 0.000 0.316 34 F C -1.420 174.336 175.800 -0.073 0.000 1.220 34 F CA -2.394 55.574 58.000 -0.055 0.000 1.241 34 F CB -1.041 37.938 39.000 -0.035 0.000 1.234 34 F HN 0.453 nan 8.300 nan 0.000 0.569 35 P HA 0.288 nan 4.420 nan 0.000 0.257 35 P C 0.806 178.076 177.300 -0.050 0.000 1.153 35 P CA 1.446 64.496 63.100 -0.083 0.000 0.762 35 P CB 0.086 31.758 31.700 -0.047 0.000 0.743 36 E N 3.682 123.842 120.200 -0.067 0.000 2.204 36 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 36 E C -0.536 176.128 176.600 0.107 0.000 0.989 36 E CA 1.403 57.834 56.400 0.051 0.000 0.824 36 E CB -1.802 28.016 29.700 0.197 0.000 0.756 36 E HN 0.584 nan 8.360 nan 0.000 0.477 37 P HA 0.696 nan 4.420 nan 0.000 0.295 37 P C -0.233 177.097 177.300 0.049 0.000 1.397 37 P CA 0.296 63.450 63.100 0.089 0.000 0.903 37 P CB 0.152 nan 31.700 nan 0.000 1.028 38 R N 1.303 121.826 120.500 0.037 0.000 2.734 38 R HA 0.655 4.995 4.340 -0.000 0.000 0.266 38 R C 1.824 178.137 176.300 0.022 0.000 1.044 38 R CA 1.445 57.559 56.100 0.023 0.000 1.128 38 R CB -1.070 29.242 30.300 0.019 0.000 1.010 38 R HN 1.576 nan 8.270 nan 0.000 0.461 39 R N -0.353 120.156 120.500 0.015 0.000 2.299 39 R HA 0.088 4.428 4.340 -0.000 0.000 0.153 39 R C 1.559 177.868 176.300 0.016 0.000 0.885 39 R CA 3.025 59.133 56.100 0.014 0.000 1.883 39 R CB -2.686 nan 30.300 nan 0.000 0.864 39 R HN 3.159 nan 8.270 nan 0.000 0.666 40 A N -0.299 122.535 122.820 0.022 0.000 2.429 40 A HA 0.251 4.571 4.320 -0.000 0.000 0.684 40 A C -0.758 176.839 177.584 0.021 0.000 0.143 40 A CA 0.482 52.535 52.037 0.026 0.000 0.046 40 A CB -1.302 nan 19.000 nan 0.000 3.961 40 A HN 1.528 nan 8.150 nan 0.000 0.546 41 P HA 0.645 nan 4.420 nan 0.000 0.323 41 P C 0.181 177.490 177.300 0.016 0.000 1.319 41 P CA 0.737 63.847 63.100 0.017 0.000 0.741 41 P CB 0.437 32.148 31.700 0.017 0.000 1.545 42 T N -3.836 110.727 114.554 0.014 0.000 2.956 42 T HA 0.538 4.888 4.350 -0.000 0.000 0.312 42 T C -0.602 174.105 174.700 0.012 0.000 1.151 42 T CA -0.632 61.475 62.100 0.013 0.000 1.024 42 T CB 0.150 69.024 68.868 0.010 0.000 1.140 42 T HN 0.472 nan 8.240 nan 0.000 0.473 43 C N 1.279 120.587 119.300 0.013 0.000 2.803 43 C HA 1.044 5.504 4.460 -0.000 0.000 0.389 43 C C 0.887 175.884 174.990 0.012 0.000 1.433 43 C CA -0.194 58.832 59.018 0.013 0.000 1.714 43 C CB 1.322 29.072 27.740 0.017 0.000 2.106 43 C HN 1.307 nan 8.230 nan 0.000 0.480 44 S N 0.735 116.442 115.700 0.012 0.000 2.386 44 S HA 0.597 5.067 4.470 -0.000 0.000 0.152 44 S C -0.568 174.040 174.600 0.012 0.000 1.511 44 S CA -0.381 57.825 58.200 0.011 0.000 1.246 44 S CB -0.176 63.029 63.200 0.008 0.000 1.338 44 S HN 0.585 nan 8.310 nan 0.000 0.409 45 L N 0.307 121.539 121.223 0.015 0.000 2.464 45 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 45 L C 0.124 177.003 176.870 0.015 0.000 1.199 45 L CA -0.868 53.981 54.840 0.016 0.000 0.818 45 L CB 0.448 42.518 42.059 0.020 0.000 1.102 45 L HN 0.460 nan 8.230 nan 0.000 0.473 46 D N 0.480 120.889 120.400 0.015 0.000 2.456 46 D HA 0.235 4.875 4.640 -0.000 0.000 0.219 46 D C 1.212 177.522 176.300 0.016 0.000 1.126 46 D CA 0.031 54.039 54.000 0.014 0.000 0.890 46 D CB 1.412 42.220 40.800 0.012 0.000 1.025 46 D HN 0.636 nan 8.370 nan 0.000 0.511 47 G N 2.933 111.743 108.800 0.017 0.000 2.562 47 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.223 47 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.223 47 G C 1.294 176.206 174.900 0.019 0.000 1.102 47 G CA 0.924 46.035 45.100 0.019 0.000 0.742 47 G HN 0.572 nan 8.290 nan 0.000 0.587 48 A N -0.714 122.116 122.820 0.016 0.000 2.178 48 A HA 0.548 4.868 4.320 -0.000 0.000 0.211 48 A C 0.947 178.540 177.584 0.016 0.000 1.157 48 A CA 0.024 52.071 52.037 0.015 0.000 0.780 48 A CB 0.067 19.075 19.000 0.012 0.000 0.828 48 A HN 0.313 nan 8.150 nan 0.000 0.476 49 L N 1.152 122.385 121.223 0.017 0.000 2.325 49 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 49 L C -2.334 174.548 176.870 0.020 0.000 1.023 49 L CA -2.600 52.251 54.840 0.017 0.000 0.811 49 L CB 1.486 43.554 42.059 0.015 0.000 1.249 49 L HN -0.018 nan 8.230 nan 0.000 0.431 50 P HA -0.037 nan 4.420 nan 0.000 0.262 50 P C 0.799 178.112 177.300 0.022 0.000 1.182 50 P CA 0.154 63.267 63.100 0.022 0.000 0.761 50 P CB 0.794 32.506 31.700 0.019 0.000 0.795 51 L N 2.907 124.145 121.223 0.025 0.000 2.187 51 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 51 L C 2.768 179.651 176.870 0.023 0.000 1.100 51 L CA 1.926 56.780 54.840 0.024 0.000 0.765 51 L CB -1.203 40.871 42.059 0.025 0.000 0.904 51 L HN 0.516 nan 8.230 nan 0.000 0.437 52 G N -0.228 108.584 108.800 0.021 0.000 2.450 52 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 52 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 52 G C 1.584 176.497 174.900 0.022 0.000 1.130 52 G CA 0.727 45.839 45.100 0.020 0.000 0.760 52 G HN 0.489 nan 8.290 nan 0.000 0.557 53 A N -0.500 122.333 122.820 0.020 0.000 2.238 53 A HA 0.268 4.588 4.320 -0.000 0.000 0.208 53 A C 1.998 179.595 177.584 0.021 0.000 1.177 53 A CA 0.853 52.902 52.037 0.019 0.000 0.804 53 A CB 0.016 19.025 19.000 0.016 0.000 0.823 53 A HN 0.474 nan 8.150 nan 0.000 0.482 54 Q N -1.241 118.573 119.800 0.024 0.000 2.211 54 Q HA 0.328 4.668 4.340 -0.000 0.000 0.242 54 Q C 1.309 177.328 176.000 0.032 0.000 0.825 54 Q CA -0.105 55.712 55.803 0.024 0.000 0.951 54 Q CB 0.263 29.014 28.738 0.022 0.000 1.130 54 Q HN 0.620 nan 8.270 nan 0.000 0.496 55 I N 1.809 122.401 120.570 0.037 0.000 2.361 55 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 55 I C -0.872 175.291 176.117 0.077 0.000 1.133 55 I CA 0.843 62.172 61.300 0.049 0.000 1.413 55 I CB -0.903 37.120 38.000 0.040 0.000 1.073 55 I HN 0.084 nan 8.210 nan 0.000 0.424 56 P HA -0.204 nan 4.420 nan 0.000 0.216 56 P C 1.532 178.860 177.300 0.046 0.000 1.150 56 P CA 1.811 64.961 63.100 0.082 0.000 0.843 56 P CB 0.022 31.749 31.700 0.046 0.000 0.787 57 A N -0.693 122.145 122.820 0.030 0.000 1.858 57 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 57 A C 2.338 179.935 177.584 0.023 0.000 1.190 57 A CA 1.966 54.011 52.037 0.012 0.000 0.617 57 A CB -1.708 17.299 19.000 0.012 0.000 0.827 57 A HN -0.001 nan 8.150 nan 0.000 0.443 58 V N 0.063 120.004 119.914 0.045 0.000 2.231 58 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 58 V C 2.487 178.631 176.094 0.083 0.000 1.054 58 V CA 2.505 64.838 62.300 0.055 0.000 1.015 58 V CB -1.208 30.650 31.823 0.058 0.000 0.638 58 V HN 0.854 nan 8.190 nan 0.000 0.444 59 H N -0.088 118.967 119.070 -0.025 0.000 2.321 59 H HA -0.277 4.279 4.556 -0.000 0.000 0.295 59 H C 2.645 177.932 175.328 -0.069 0.000 1.102 59 H CA 2.252 58.266 56.048 -0.056 0.000 1.266 59 H CB 0.151 29.886 29.762 -0.044 0.000 1.363 59 H HN 0.226 nan 8.280 nan 0.000 0.492 60 R N 0.017 120.453 120.500 -0.106 0.000 2.075 60 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 60 R C 2.537 178.782 176.300 -0.092 0.000 1.126 60 R CA 1.200 57.190 56.100 -0.184 0.000 0.963 60 R CB -0.266 29.955 30.300 -0.131 0.000 0.858 60 R HN 0.326 nan 8.270 nan 0.000 0.435 61 L N 0.399 121.599 121.223 -0.038 0.000 2.191 61 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 61 L C 1.136 177.998 176.870 -0.015 0.000 1.103 61 L CA 1.759 56.588 54.840 -0.019 0.000 0.769 61 L CB 0.003 42.062 42.059 0.000 0.000 0.908 61 L HN 0.200 nan 8.230 nan 0.000 0.438 62 L N -0.681 120.534 121.223 -0.013 0.000 2.667 62 L HA 0.355 4.695 4.340 -0.000 0.000 0.232 62 L C 1.411 178.244 176.870 -0.061 0.000 1.138 62 L CA 0.269 55.099 54.840 -0.016 0.000 0.921 62 L CB -0.566 41.495 42.059 0.004 0.000 1.180 62 L HN 0.363 nan 8.230 nan 0.000 0.487 63 G N 1.481 110.236 108.800 -0.075 0.000 2.402 63 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.300 63 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.300 63 G C 0.608 175.439 174.900 -0.116 0.000 0.987 63 G CA 0.376 45.419 45.100 -0.096 0.000 0.881 63 G HN 0.557 nan 8.290 nan 0.000 0.512 64 A N 0.646 123.387 122.820 -0.133 0.000 2.561 64 A HA 0.452 4.772 4.320 -0.000 0.000 0.251 64 A C -0.144 177.326 177.584 -0.189 0.000 1.062 64 A CA 0.058 51.864 52.037 -0.385 0.000 0.761 64 A CB 0.420 19.169 19.000 -0.419 0.000 0.986 64 A HN 0.331 nan 8.150 nan 0.000 0.510 65 P HA 0.177 nan 4.420 nan 0.000 0.249 65 P C -0.552 176.742 177.300 -0.011 0.000 1.593 65 P CA 0.114 63.184 63.100 -0.051 0.000 0.896 65 P CB -0.250 31.452 31.700 0.004 0.000 1.581 66 L N -0.957 120.223 121.223 -0.072 0.000 2.346 66 L HA 0.655 4.995 4.340 -0.000 0.000 0.276 66 L C 0.109 176.911 176.870 -0.113 0.000 1.006 66 L CA -0.822 53.992 54.840 -0.044 0.000 0.817 66 L CB 1.341 43.401 42.059 0.001 0.000 1.272 66 L HN -0.199 nan 8.230 nan 0.000 0.421 67 K N 3.298 123.671 120.400 -0.045 0.000 2.485 67 K HA 0.093 4.413 4.320 -0.000 0.000 0.277 67 K C 0.654 177.176 176.600 -0.130 0.000 0.990 67 K CA 0.814 57.079 56.287 -0.036 0.000 0.994 67 K CB -0.124 32.376 32.500 -0.001 0.000 0.906 67 K HN 0.853 nan 8.250 nan 0.000 0.488 68 L N 1.427 122.593 121.223 -0.095 0.000 2.017 68 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 68 L C 2.579 179.416 176.870 -0.055 0.000 1.073 68 L CA 2.390 57.159 54.840 -0.119 0.000 0.745 68 L CB -0.214 41.883 42.059 0.064 0.000 0.894 68 L HN 0.974 nan 8.230 nan 0.000 0.432 69 E N -0.851 119.340 120.200 -0.016 0.000 2.209 69 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 69 E C 0.739 177.332 176.600 -0.012 0.000 0.993 69 E CA 1.401 57.797 56.400 -0.006 0.000 0.819 69 E CB 0.009 29.712 29.700 0.005 0.000 0.745 69 E HN 0.605 nan 8.360 nan 0.000 0.477 70 D N -0.069 120.318 120.400 -0.022 0.000 2.349 70 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 70 D C 0.048 176.339 176.300 -0.015 0.000 1.063 70 D CA 0.106 54.099 54.000 -0.012 0.000 0.847 70 D CB 0.529 41.328 40.800 -0.002 0.000 0.933 70 D HN -0.058 nan 8.370 nan 0.000 0.513 71 S N 0.309 115.984 115.700 -0.041 0.000 2.614 71 S HA 0.658 5.128 4.470 -0.000 0.000 0.265 71 S C 0.214 174.818 174.600 0.007 0.000 1.303 71 S CA -0.492 57.688 58.200 -0.033 0.000 1.000 71 S CB 1.640 64.777 63.200 -0.104 0.000 0.935 71 S HN 0.294 nan 8.310 nan 0.000 0.551 72 A N 1.114 123.958 122.820 0.039 0.000 2.605 72 A HA 0.639 4.959 4.320 -0.000 0.000 0.294 72 A C -1.623 176.002 177.584 0.069 0.000 1.062 72 A CA -0.719 51.361 52.037 0.073 0.000 0.682 72 A CB 0.808 19.889 19.000 0.135 0.000 1.278 72 A HN 0.654 nan 8.150 nan 0.000 0.410 73 L N 1.194 122.444 121.223 0.045 0.000 2.309 73 L HA 0.697 5.037 4.340 -0.000 0.000 0.282 73 L C 0.054 176.858 176.870 -0.110 0.000 1.036 73 L CA -0.393 54.439 54.840 -0.013 0.000 0.806 73 L CB 1.798 43.851 42.059 -0.010 0.000 1.220 73 L HN 0.874 nan 8.230 nan 0.000 0.429 74 Q N 2.357 122.041 119.800 -0.193 0.000 2.274 74 Q HA 0.418 4.758 4.340 -0.000 0.000 0.268 74 Q C -1.293 174.582 176.000 -0.208 0.000 1.015 74 Q CA -0.648 54.924 55.803 -0.384 0.000 0.775 74 Q CB 2.408 30.748 28.738 -0.664 0.000 1.256 74 Q HN 0.428 nan 8.270 nan 0.000 0.442 75 V N 2.447 122.279 119.914 -0.137 0.000 3.139 75 V HA -0.021 4.099 4.120 -0.000 0.000 0.307 75 V C 1.244 177.301 176.094 -0.062 0.000 1.095 75 V CA 0.804 63.080 62.300 -0.040 0.000 1.160 75 V CB 1.355 33.212 31.823 0.056 0.000 1.003 75 V HN 1.015 nan 8.190 nan 0.000 0.489 76 S N 2.517 118.197 115.700 -0.034 0.000 2.336 76 S HA -0.006 4.463 4.470 -0.000 0.000 0.216 76 S C 0.253 174.838 174.600 -0.026 0.000 1.032 76 S CA 1.257 59.435 58.200 -0.036 0.000 0.973 76 S CB -0.880 62.307 63.200 -0.022 0.000 0.888 76 S HN 0.896 nan 8.310 nan 0.000 0.455 77 P HA 0.006 nan 4.420 nan 0.000 0.209 77 P C 1.775 179.075 177.300 0.001 0.000 1.203 77 P CA 1.907 65.003 63.100 -0.006 0.000 0.916 77 P CB -0.822 30.877 31.700 -0.002 0.000 0.763 78 S N -0.643 115.065 115.700 0.014 0.000 2.423 78 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 78 S C 1.942 176.570 174.600 0.048 0.000 1.028 78 S CA 1.557 59.779 58.200 0.036 0.000 1.000 78 S CB -1.947 61.285 63.200 0.053 0.000 0.797 78 S HN 0.569 nan 8.310 nan 0.000 0.487 79 G N 0.073 108.875 108.800 0.003 0.000 2.175 79 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.265 79 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.265 79 G C -0.050 174.804 174.900 -0.076 0.000 0.979 79 G CA 0.488 45.547 45.100 -0.067 0.000 0.663 79 G HN 0.871 nan 8.290 nan 0.000 0.533 80 Y N 0.587 120.823 120.300 -0.107 0.000 2.511 80 Y HA 0.484 5.034 4.550 -0.000 0.000 0.332 80 Y C 0.064 175.905 175.900 -0.099 0.000 1.177 80 Y CA -1.000 57.076 58.100 -0.040 0.000 1.422 80 Y CB 0.301 38.755 38.460 -0.012 0.000 1.271 80 Y HN 0.169 nan 8.280 nan 0.000 0.550 81 Y N 6.783 126.675 120.300 -0.680 0.000 2.385 81 Y HA 0.313 4.863 4.550 0.000 0.000 0.341 81 Y C -0.593 174.729 175.900 -0.962 0.000 0.965 81 Y CA -0.768 56.970 58.100 -0.604 0.000 1.180 81 Y CB 0.371 38.641 38.460 -0.318 0.000 1.139 81 Y HN 0.467 nan 8.280 nan 0.000 0.502 82 L N 2.952 123.844 121.223 -0.553 0.000 2.483 82 L HA 0.041 4.381 4.340 -0.000 0.000 0.276 82 L C 0.440 177.232 176.870 -0.130 0.000 1.213 82 L CA 0.123 54.772 54.840 -0.317 0.000 0.843 82 L CB 0.233 42.252 42.059 -0.067 0.000 1.107 82 L HN 0.512 nan 8.230 nan 0.000 0.487 83 D N 0.435 120.815 120.400 -0.033 0.000 2.422 83 D HA 0.032 4.671 4.640 -0.000 0.000 0.227 83 D C 1.294 177.601 176.300 0.011 0.000 1.190 83 D CA 0.024 54.023 54.000 -0.002 0.000 0.905 83 D CB 0.685 41.505 40.800 0.033 0.000 1.034 83 D HN 0.704 nan 8.370 nan 0.000 0.507 84 T N 0.706 115.262 114.554 0.003 0.000 3.093 84 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 84 T C 1.337 176.047 174.700 0.015 0.000 1.170 84 T CA 1.032 63.139 62.100 0.012 0.000 1.072 84 T CB 0.026 68.900 68.868 0.010 0.000 0.863 84 T HN 0.268 nan 8.240 nan 0.000 0.562 85 E N 0.008 120.217 120.200 0.015 0.000 2.250 85 E HA 0.315 4.665 4.350 -0.000 0.000 0.192 85 E C 0.417 177.030 176.600 0.021 0.000 0.986 85 E CA 0.251 56.661 56.400 0.016 0.000 0.849 85 E CB 0.027 29.735 29.700 0.014 0.000 0.797 85 E HN 0.630 nan 8.360 nan 0.000 0.482 86 L N 0.439 121.679 121.223 0.028 0.000 2.334 86 L HA 0.393 4.733 4.340 -0.000 0.000 0.270 86 L C 0.534 177.425 176.870 0.036 0.000 1.018 86 L CA -0.970 53.890 54.840 0.033 0.000 0.811 86 L CB 1.682 43.766 42.059 0.042 0.000 1.271 86 L HN -0.022 nan 8.230 nan 0.000 0.443 87 S N 0.451 116.171 115.700 0.033 0.000 2.626 87 S HA 0.248 4.718 4.470 -0.000 0.000 0.257 87 S C 1.006 175.631 174.600 0.042 0.000 1.288 87 S CA -0.594 57.626 58.200 0.032 0.000 0.980 87 S CB 0.561 63.777 63.200 0.026 0.000 0.975 87 S HN 0.545 nan 8.310 nan 0.000 0.577 88 L N 0.335 121.582 121.223 0.040 0.000 2.072 88 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 88 L C 2.808 179.702 176.870 0.039 0.000 1.079 88 L CA 1.299 56.168 54.840 0.048 0.000 0.752 88 L CB -0.675 41.408 42.059 0.041 0.000 0.906 88 L HN 0.759 nan 8.230 nan 0.000 0.436 89 E N 0.227 120.444 120.200 0.028 0.000 2.204 89 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 89 E C 1.513 178.126 176.600 0.021 0.000 0.990 89 E CA 0.746 57.158 56.400 0.020 0.000 0.821 89 E CB -0.025 29.684 29.700 0.016 0.000 0.750 89 E HN 0.503 nan 8.360 nan 0.000 0.477 90 E N 0.629 120.846 120.200 0.027 0.000 2.512 90 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 90 E C 0.433 177.055 176.600 0.035 0.000 1.083 90 E CA 0.231 56.648 56.400 0.028 0.000 0.873 90 E CB 0.117 29.835 29.700 0.029 0.000 0.897 90 E HN 0.286 nan 8.360 nan 0.000 0.514 91 Q N -1.854 117.970 119.800 0.039 0.000 2.781 91 Q HA 0.314 4.654 4.340 -0.000 0.000 0.316 91 Q C -0.103 175.904 176.000 0.012 0.000 0.768 91 Q CA -0.415 55.414 55.803 0.045 0.000 1.035 91 Q CB 0.223 29.025 28.738 0.106 0.000 1.466 91 Q HN -0.031 nan 8.270 nan 0.000 0.379 109 T N -1.417 113.141 114.554 0.005 0.000 2.830 109 T HA 0.742 5.092 4.350 -0.000 0.000 0.322 109 T C -1.243 173.457 174.700 0.000 0.000 1.501 109 T CA -0.830 61.271 62.100 0.003 0.000 1.036 109 T CB 1.365 70.231 68.868 -0.003 0.000 1.379 109 T HN 0.501 nan 8.240 nan 0.000 0.493 110 L N 0.649 121.871 121.223 -0.001 0.000 2.513 110 L HA 0.826 5.166 4.340 -0.000 0.000 0.261 110 L C -0.578 176.287 176.870 -0.008 0.000 0.945 110 L CA -1.103 53.731 54.840 -0.009 0.000 0.848 110 L CB 1.846 43.907 42.059 0.004 0.000 1.334 110 L HN 1.025 nan 8.230 nan 0.000 0.407 111 I N 2.179 122.729 120.570 -0.034 0.000 2.404 111 I HA 0.712 4.882 4.170 -0.000 0.000 0.293 111 I C -0.953 175.162 176.117 -0.002 0.000 0.992 111 I CA -0.734 60.552 61.300 -0.024 0.000 1.149 111 I CB 1.736 39.695 38.000 -0.068 0.000 1.315 111 I HN 0.553 nan 8.210 nan 0.000 0.446 112 L N 6.717 127.986 121.223 0.076 0.000 2.289 112 L HA 0.927 5.267 4.340 -0.000 0.000 0.285 112 L C 0.318 177.284 176.870 0.160 0.000 1.049 112 L CA -0.174 54.745 54.840 0.133 0.000 0.804 112 L CB 0.845 43.023 42.059 0.199 0.000 1.195 112 L HN 0.948 nan 8.230 nan 0.000 0.428 113 R N 1.315 121.882 120.500 0.112 0.000 2.728 113 R HA 0.521 4.861 4.340 -0.000 0.000 0.274 113 R C -0.994 175.363 176.300 0.096 0.000 1.030 113 R CA -0.909 55.241 56.100 0.083 0.000 0.876 113 R CB 0.347 30.650 30.300 0.005 0.000 1.259 113 R HN 0.396 nan 8.270 nan 0.000 0.468 114 T N 1.817 116.415 114.554 0.075 0.000 2.906 114 T HA 0.024 4.374 4.350 -0.000 0.000 0.320 114 T C 0.051 174.784 174.700 0.055 0.000 1.088 114 T CA -0.022 62.111 62.100 0.055 0.000 1.120 114 T CB 0.436 69.328 68.868 0.039 0.000 1.000 114 T HN 0.355 nan 8.240 nan 0.000 0.550 115 Q N 1.019 120.831 119.800 0.020 0.000 2.354 115 Q HA 0.274 4.614 4.340 -0.000 0.000 0.244 115 Q C 1.415 177.375 176.000 -0.067 0.000 0.969 115 Q CA -0.546 55.242 55.803 -0.025 0.000 0.885 115 Q CB 0.702 29.420 28.738 -0.033 0.000 1.241 115 Q HN 0.547 nan 8.270 nan 0.000 0.461 116 L N 0.879 121.992 121.223 -0.183 0.000 2.013 116 L HA -0.333 4.007 4.340 -0.000 0.000 0.212 116 L C 2.534 179.363 176.870 -0.068 0.000 1.073 116 L CA 1.945 56.678 54.840 -0.179 0.000 0.753 116 L CB -0.750 41.116 42.059 -0.320 0.000 0.890 116 L HN 0.805 nan 8.230 nan 0.000 0.432 117 S N -0.588 115.078 115.700 -0.057 0.000 2.353 117 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 117 S C 1.923 176.535 174.600 0.020 0.000 1.035 117 S CA 1.458 59.657 58.200 -0.002 0.000 1.025 117 S CB -1.059 62.141 63.200 -0.001 0.000 0.902 117 S HN 0.186 nan 8.310 nan 0.000 0.440 118 V N 2.245 122.165 119.914 0.010 0.000 2.407 118 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 118 V C 2.949 179.066 176.094 0.038 0.000 1.055 118 V CA 2.090 64.405 62.300 0.025 0.000 1.049 118 V CB -0.930 30.904 31.823 0.018 0.000 0.662 118 V HN 0.437 nan 8.190 nan 0.000 0.455 119 R N -0.440 120.074 120.500 0.025 0.000 2.075 119 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 119 R C 2.283 178.618 176.300 0.058 0.000 1.126 119 R CA 1.281 57.396 56.100 0.026 0.000 0.963 119 R CB -0.395 29.900 30.300 -0.009 0.000 0.858 119 R HN 0.413 nan 8.270 nan 0.000 0.435 120 V N 1.667 121.629 119.914 0.080 0.000 2.407 120 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 120 V C 1.872 178.068 176.094 0.170 0.000 1.055 120 V CA 1.574 63.971 62.300 0.162 0.000 1.049 120 V CB -0.508 31.428 31.823 0.188 0.000 0.662 120 V HN 0.363 nan 8.190 nan 0.000 0.455 121 N N 0.366 119.136 118.700 0.117 0.000 2.166 121 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 121 N C 1.897 177.484 175.510 0.127 0.000 1.019 121 N CA 1.627 54.743 53.050 0.110 0.000 0.856 121 N CB -0.258 38.272 38.487 0.073 0.000 0.993 121 N HN 0.505 nan 8.380 nan 0.000 0.426 122 A N 1.298 124.193 122.820 0.126 0.000 1.877 122 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 122 A C 2.345 180.063 177.584 0.225 0.000 1.186 122 A CA 0.827 52.951 52.037 0.145 0.000 0.620 122 A CB -0.630 18.453 19.000 0.139 0.000 0.822 122 A HN 0.205 nan 8.150 nan 0.000 0.443 123 I N -0.367 120.386 120.570 0.306 0.000 2.118 123 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 123 I C 2.470 178.761 176.117 0.290 0.000 1.070 123 I CA 1.471 63.065 61.300 0.490 0.000 1.327 123 I CB -0.451 37.717 38.000 0.280 0.000 1.034 123 I HN 0.298 nan 8.210 nan 0.000 0.405 124 L N 0.196 121.562 121.223 0.239 0.000 2.012 124 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 124 L C 2.537 179.514 176.870 0.177 0.000 1.073 124 L CA 1.516 56.457 54.840 0.168 0.000 0.748 124 L CB -0.522 41.661 42.059 0.206 0.000 0.891 124 L HN 0.212 nan 8.230 nan 0.000 0.431 125 E N -0.138 120.161 120.200 0.167 0.000 2.085 125 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 125 E C 2.077 178.712 176.600 0.058 0.000 0.994 125 E CA 1.404 57.883 56.400 0.132 0.000 0.801 125 E CB 0.036 29.786 29.700 0.084 0.000 0.743 125 E HN 0.145 nan 8.360 nan 0.000 0.453 126 K N 0.627 121.008 120.400 -0.032 0.000 2.002 126 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 126 K C 1.836 178.319 176.600 -0.194 0.000 1.048 126 K CA 1.272 57.431 56.287 -0.212 0.000 0.930 126 K CB -0.345 31.798 32.500 -0.595 0.000 0.714 126 K HN 0.097 nan 8.250 nan 0.000 0.438 127 L N -0.664 120.461 121.223 -0.163 0.000 2.083 127 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 127 L C 2.132 178.928 176.870 -0.123 0.000 1.083 127 L CA 1.435 56.176 54.840 -0.165 0.000 0.752 127 L CB -0.485 41.469 42.059 -0.176 0.000 0.899 127 L HN 0.254 nan 8.230 nan 0.000 0.433 128 Y N -0.345 119.946 120.300 -0.015 0.000 2.395 128 Y HA -0.152 4.398 4.550 -0.000 0.000 0.293 128 Y C 2.876 178.764 175.900 -0.020 0.000 1.123 128 Y CA 0.929 59.022 58.100 -0.012 0.000 1.227 128 Y CB 0.180 38.636 38.460 -0.008 0.000 1.012 128 Y HN 0.265 nan 8.280 nan 0.000 0.552 129 S N -1.947 113.822 115.700 0.115 0.000 2.497 129 S HA 0.117 4.587 4.470 -0.000 0.000 0.218 129 S C 0.761 175.368 174.600 0.012 0.000 1.023 129 S CA -0.328 57.904 58.200 0.052 0.000 0.913 129 S CB -0.115 63.102 63.200 0.028 0.000 0.800 129 S HN 0.008 nan 8.310 nan 0.000 0.505 130 S N 1.213 116.900 115.700 -0.021 0.000 2.645 130 S HA 0.798 5.268 4.470 -0.000 0.000 0.266 130 S C 0.190 174.792 174.600 0.002 0.000 1.258 130 S CA 0.046 58.223 58.200 -0.038 0.000 0.990 130 S CB 1.109 64.245 63.200 -0.108 0.000 0.967 130 S HN 0.933 nan 8.310 nan 0.000 0.556 131 S N -0.791 114.918 115.700 0.014 0.000 2.615 131 S HA 0.770 5.240 4.470 -0.000 0.000 0.269 131 S C 0.238 174.885 174.600 0.078 0.000 1.161 131 S CA -0.365 57.873 58.200 0.063 0.000 0.817 131 S CB 0.539 63.772 63.200 0.055 0.000 1.131 131 S HN 1.638 nan 8.310 nan 0.000 0.467 132 G N 0.924 109.811 108.800 0.144 0.000 2.578 132 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.275 132 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.275 132 G C -1.544 173.453 174.900 0.161 0.000 1.271 132 G CA 0.588 45.781 45.100 0.155 0.000 0.941 132 G HN 0.757 nan 8.290 nan 0.000 0.564 133 P HA -0.087 nan 4.420 nan 0.000 0.217 133 P C 1.592 178.897 177.300 0.008 0.000 1.151 133 P CA 2.098 65.240 63.100 0.070 0.000 0.849 133 P CB -0.046 31.679 31.700 0.042 0.000 0.787 134 E N -0.667 119.530 120.200 -0.005 0.000 2.077 134 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 134 E C 1.813 178.356 176.600 -0.096 0.000 0.989 134 E CA 1.012 57.382 56.400 -0.051 0.000 0.800 134 E CB -1.002 28.669 29.700 -0.049 0.000 0.746 134 E HN 0.021 nan 8.360 nan 0.000 0.452 135 L N 1.077 122.250 121.223 -0.084 0.000 2.056 135 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 135 L C 2.508 179.204 176.870 -0.289 0.000 1.078 135 L CA 2.075 56.823 54.840 -0.154 0.000 0.749 135 L CB -0.672 41.349 42.059 -0.063 0.000 0.901 135 L HN 0.129 nan 8.230 nan 0.000 0.433 136 R N -0.578 119.688 120.500 -0.390 0.000 2.083 136 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 136 R C 2.385 178.623 176.300 -0.103 0.000 1.137 136 R CA 1.856 57.715 56.100 -0.401 0.000 0.951 136 R CB -0.178 30.055 30.300 -0.112 0.000 0.851 136 R HN 0.366 nan 8.270 nan 0.000 0.434 137 R N -0.287 120.168 120.500 -0.075 0.000 2.073 137 R HA -0.037 4.302 4.340 -0.000 0.000 0.234 137 R C 2.513 178.857 176.300 0.074 0.000 1.134 137 R CA 1.792 57.878 56.100 -0.023 0.000 0.952 137 R CB -0.281 30.001 30.300 -0.031 0.000 0.850 137 R HN 0.175 nan 8.270 nan 0.000 0.433 138 S N 1.327 117.039 115.700 0.021 0.000 2.356 138 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 138 S C 2.035 176.776 174.600 0.235 0.000 1.032 138 S CA 1.015 59.304 58.200 0.148 0.000 1.005 138 S CB -0.223 62.762 63.200 -0.357 0.000 0.867 138 S HN 0.182 nan 8.310 nan 0.000 0.449 139 L N 0.012 121.277 121.223 0.071 0.000 2.012 139 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 139 L C 2.269 179.190 176.870 0.084 0.000 1.073 139 L CA 1.537 56.432 54.840 0.092 0.000 0.748 139 L CB -0.553 41.549 42.059 0.072 0.000 0.891 139 L HN 0.275 nan 8.230 nan 0.000 0.431 140 F N 0.588 120.449 119.950 -0.149 0.000 2.161 140 F HA -0.248 4.278 4.527 -0.000 0.000 0.300 140 F C 2.557 178.231 175.800 -0.209 0.000 1.089 140 F CA 1.781 59.554 58.000 -0.379 0.000 1.282 140 F CB -0.105 38.531 39.000 -0.607 0.000 1.010 140 F HN -0.046 nan 8.300 nan 0.000 0.485 141 S N 0.815 116.506 115.700 -0.014 0.000 2.453 141 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 141 S C 2.059 176.463 174.600 -0.326 0.000 1.005 141 S CA 0.912 59.036 58.200 -0.128 0.000 0.949 141 S CB -0.467 62.726 63.200 -0.012 0.000 0.774 141 S HN 0.379 nan 8.310 nan 0.000 0.510 142 L N 1.533 122.573 121.223 -0.305 0.000 2.021 142 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 142 L C 2.554 179.170 176.870 -0.424 0.000 1.074 142 L CA 1.666 56.222 54.840 -0.474 0.000 0.760 142 L CB -0.557 41.346 42.059 -0.261 0.000 0.889 142 L HN 0.313 nan 8.230 nan 0.000 0.433 143 K N 0.031 120.271 120.400 -0.266 0.000 2.001 143 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 143 K C 2.242 178.744 176.600 -0.163 0.000 1.050 143 K CA 2.108 58.298 56.287 -0.162 0.000 0.934 143 K CB -0.230 32.131 32.500 -0.232 0.000 0.718 143 K HN 0.262 nan 8.250 nan 0.000 0.443 144 Q N 0.537 120.193 119.800 -0.241 0.000 2.096 144 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 144 Q C 2.103 177.985 176.000 -0.197 0.000 0.982 144 Q CA 2.006 57.701 55.803 -0.181 0.000 0.850 144 Q CB -0.151 28.483 28.738 -0.173 0.000 0.901 144 Q HN 0.467 nan 8.270 nan 0.000 0.422 145 I N -0.148 120.210 120.570 -0.353 0.000 2.163 145 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 145 I C 1.861 177.782 176.117 -0.327 0.000 1.085 145 I CA 1.440 62.465 61.300 -0.458 0.000 1.347 145 I CB -0.338 37.175 38.000 -0.810 0.000 1.044 145 I HN 0.231 nan 8.210 nan 0.000 0.408 146 F N 0.104 119.948 119.950 -0.178 0.000 2.558 146 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 146 F C 2.647 178.469 175.800 0.036 0.000 1.119 146 F CA 0.329 58.266 58.000 -0.106 0.000 1.451 146 F CB -0.087 38.868 39.000 -0.074 0.000 1.091 146 F HN 0.127 nan 8.300 nan 0.000 0.563 147 Q N 0.572 120.472 119.800 0.166 0.000 2.123 147 Q HA -0.117 4.223 4.340 -0.000 0.000 0.196 147 Q C 1.473 177.531 176.000 0.098 0.000 0.958 147 Q CA 0.995 56.893 55.803 0.157 0.000 0.841 147 Q CB 0.120 28.887 28.738 0.048 0.000 0.915 147 Q HN 0.416 nan 8.270 nan 0.000 0.455 148 E N 0.023 120.232 120.200 0.016 0.000 2.502 148 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 148 E C -0.559 176.037 176.600 -0.006 0.000 1.062 148 E CA 0.098 56.494 56.400 -0.007 0.000 0.867 148 E CB 0.496 30.166 29.700 -0.050 0.000 0.888 148 E HN 0.084 nan 8.360 nan 0.000 0.510 149 D N 0.314 120.716 120.400 0.003 0.000 2.492 149 D HA -0.022 4.618 4.640 -0.000 0.000 0.229 149 D C 0.461 176.723 176.300 -0.064 0.000 1.345 149 D CA -0.011 53.985 54.000 -0.008 0.000 0.912 149 D CB 0.320 41.119 40.800 -0.002 0.000 1.526 149 D HN 0.019 nan 8.370 nan 0.000 0.505 150 K N 0.582 120.876 120.400 -0.177 0.000 2.280 150 K HA -0.090 4.229 4.320 -0.000 0.000 0.202 150 K C 0.622 176.974 176.600 -0.413 0.000 1.047 150 K CA 0.758 56.702 56.287 -0.572 0.000 0.942 150 K CB 0.301 32.248 32.500 -0.921 0.000 0.739 150 K HN 0.103 nan 8.250 nan 0.000 0.457 151 D N 1.491 121.780 120.400 -0.185 0.000 2.309 151 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 151 D C 1.733 177.945 176.300 -0.147 0.000 0.968 151 D CA 0.887 54.801 54.000 -0.144 0.000 0.882 151 D CB 0.034 40.796 40.800 -0.064 0.000 0.918 151 D HN 0.332 nan 8.370 nan 0.000 0.503 152 L N 0.413 121.582 121.223 -0.091 0.000 2.478 152 L HA -0.061 4.279 4.340 -0.000 0.000 0.223 152 L C 2.336 179.227 176.870 0.036 0.000 1.140 152 L CA -0.004 54.846 54.840 0.017 0.000 0.842 152 L CB 0.012 42.145 42.059 0.123 0.000 0.953 152 L HN -0.101 nan 8.230 nan 0.000 0.452 153 V N 0.823 120.641 119.914 -0.159 0.000 2.244 153 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 153 V C -0.065 175.982 176.094 -0.079 0.000 1.042 153 V CA 1.881 64.026 62.300 -0.259 0.000 1.006 153 V CB -1.776 29.810 31.823 -0.395 0.000 0.641 153 V HN 0.356 nan 8.190 nan 0.000 0.446 154 P HA -0.176 nan 4.420 nan 0.000 0.218 154 P C 1.433 178.745 177.300 0.020 0.000 1.148 154 P CA 1.401 64.479 63.100 -0.037 0.000 0.822 154 P CB 0.054 31.711 31.700 -0.072 0.000 0.784 155 E N -0.936 119.281 120.200 0.028 0.000 2.107 155 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 155 E C 1.853 178.542 176.600 0.148 0.000 0.982 155 E CA 0.631 57.080 56.400 0.081 0.000 0.809 155 E CB -0.857 28.868 29.700 0.041 0.000 0.756 155 E HN 0.215 nan 8.360 nan 0.000 0.459 156 F N 0.911 120.868 119.950 0.010 0.000 2.171 156 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 156 F C 2.121 177.916 175.800 -0.008 0.000 1.090 156 F CA 0.862 58.881 58.000 0.031 0.000 1.293 156 F CB -0.164 38.860 39.000 0.040 0.000 1.013 156 F HN -0.194 nan 8.300 nan 0.000 0.486 157 V N -0.490 119.432 119.914 0.012 0.000 2.283 157 V HA -0.304 3.816 4.120 -0.000 0.000 0.243 157 V C 2.278 178.352 176.094 -0.034 0.000 1.039 157 V CA 2.321 64.581 62.300 -0.067 0.000 1.016 157 V CB -0.982 30.845 31.823 0.006 0.000 0.650 157 V HN 0.397 nan 8.190 nan 0.000 0.449 158 H N 0.271 119.302 119.070 -0.066 0.000 2.456 158 H HA -0.066 4.490 4.556 -0.000 0.000 0.296 158 H C 2.006 177.298 175.328 -0.060 0.000 1.079 158 H CA 1.604 57.624 56.048 -0.047 0.000 1.322 158 H CB 0.038 29.782 29.762 -0.030 0.000 1.388 158 H HN 0.376 nan 8.280 nan 0.000 0.538 159 S N 0.433 116.093 115.700 -0.066 0.000 2.614 159 S HA 0.045 4.515 4.470 -0.000 0.000 0.230 159 S C -0.239 174.255 174.600 -0.177 0.000 0.952 159 S CA 0.218 58.347 58.200 -0.118 0.000 0.949 159 S CB -0.048 63.125 63.200 -0.044 0.000 0.786 159 S HN 0.531 nan 8.310 nan 0.000 0.478 160 E N -0.069 120.005 120.200 -0.210 0.000 2.320 160 E HA -0.182 4.168 4.350 -0.000 0.000 0.234 160 E C 0.919 177.305 176.600 -0.357 0.000 1.183 160 E CA 0.233 56.507 56.400 -0.211 0.000 0.713 160 E CB -1.803 27.838 29.700 -0.098 0.000 1.226 160 E HN 0.594 nan 8.360 nan 0.000 0.382 161 G N 0.097 108.448 108.800 -0.748 0.000 2.464 161 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 161 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 161 G C 1.385 175.828 174.900 -0.763 0.000 1.138 161 G CA 0.382 44.706 45.100 -1.292 0.000 0.793 161 G HN 0.255 nan 8.290 nan 0.000 0.539 162 L N 0.970 121.834 121.223 -0.598 0.000 2.131 162 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 162 L C 3.046 179.677 176.870 -0.399 0.000 1.092 162 L CA 1.048 55.599 54.840 -0.482 0.000 0.759 162 L CB -0.298 41.258 42.059 -0.839 0.000 0.903 162 L HN 0.160 nan 8.230 nan 0.000 0.435 163 S N -0.944 114.600 115.700 -0.260 0.000 2.383 163 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 163 S C 2.141 176.717 174.600 -0.040 0.000 1.026 163 S CA 1.240 59.442 58.200 0.004 0.000 0.981 163 S CB -0.495 62.774 63.200 0.114 0.000 0.818 163 S HN 0.597 nan 8.310 nan 0.000 0.472 164 C N 2.117 121.355 119.300 -0.103 0.000 2.432 164 C HA 0.021 4.481 4.460 -0.000 0.000 0.277 164 C C 2.423 177.278 174.990 -0.224 0.000 1.249 164 C CA 0.528 59.408 59.018 -0.230 0.000 1.725 164 C CB -1.574 25.918 27.740 -0.414 0.000 2.028 164 C HN 0.568 nan 8.230 nan 0.000 0.477 165 L N 0.510 121.645 121.223 -0.147 0.000 2.079 165 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 165 L C 2.512 179.183 176.870 -0.331 0.000 1.081 165 L CA 1.804 56.561 54.840 -0.137 0.000 0.752 165 L CB -0.544 41.502 42.059 -0.022 0.000 0.896 165 L HN 0.427 nan 8.230 nan 0.000 0.433 166 I N -1.026 119.325 120.570 -0.365 0.000 2.333 166 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 166 I C 2.630 178.533 176.117 -0.356 0.000 1.106 166 I CA 0.791 61.750 61.300 -0.568 0.000 1.411 166 I CB -0.305 37.466 38.000 -0.382 0.000 1.082 166 I HN 0.146 nan 8.210 nan 0.000 0.420 167 R N 0.352 120.758 120.500 -0.157 0.000 2.193 167 R HA -0.100 4.239 4.340 -0.000 0.000 0.229 167 R C 2.133 178.407 176.300 -0.044 0.000 1.110 167 R CA 1.065 57.139 56.100 -0.044 0.000 0.988 167 R CB -0.159 30.201 30.300 0.101 0.000 0.871 167 R HN 0.282 nan 8.270 nan 0.000 0.458 168 V N -1.126 118.724 119.914 -0.106 0.000 2.575 168 V HA 0.011 4.131 4.120 -0.000 0.000 0.242 168 V C 2.181 178.253 176.094 -0.037 0.000 1.045 168 V CA 1.751 64.017 62.300 -0.057 0.000 1.065 168 V CB -0.021 31.748 31.823 -0.090 0.000 0.717 168 V HN 0.421 nan 8.190 nan 0.000 0.467 169 G N -0.454 108.244 108.800 -0.170 0.000 2.551 169 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 169 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 169 G C 1.676 176.621 174.900 0.075 0.000 1.137 169 G CA 0.884 45.941 45.100 -0.072 0.000 0.798 169 G HN 0.513 nan 8.290 nan 0.000 0.536 170 A N 1.502 124.263 122.820 -0.097 0.000 1.891 170 A HA 0.043 4.363 4.320 -0.000 0.000 0.221 170 A C 2.404 180.114 177.584 0.211 0.000 1.394 170 A CA 2.682 54.780 52.037 0.102 0.000 0.730 170 A CB -0.980 18.026 19.000 0.010 0.000 0.845 170 A HN 1.096 nan 8.150 nan 0.000 0.471 171 A N -1.421 121.466 122.820 0.112 0.000 2.577 171 A HA 0.655 4.975 4.320 -0.000 0.000 0.280 171 A C 0.750 178.363 177.584 0.048 0.000 1.331 171 A CA 0.625 52.711 52.037 0.083 0.000 0.935 171 A CB -1.028 17.999 19.000 0.045 0.000 1.082 171 A HN 1.237 nan 8.150 nan 0.000 0.525 172 A N 0.896 123.770 122.820 0.089 0.000 2.340 172 A HA 0.516 4.836 4.320 -0.000 0.000 0.268 172 A C 0.005 177.566 177.584 -0.039 0.000 1.100 172 A CA -0.286 51.766 52.037 0.025 0.000 0.803 172 A CB 0.109 19.215 19.000 0.177 0.000 1.043 172 A HN 0.586 nan 8.150 nan 0.000 0.488 173 D N 0.088 120.352 120.400 -0.228 0.000 2.344 173 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 173 D C 0.892 177.125 176.300 -0.112 0.000 1.134 173 D CA 0.075 53.924 54.000 -0.253 0.000 0.930 173 D CB -0.118 40.471 40.800 -0.352 0.000 1.175 173 D HN 0.670 nan 8.370 nan 0.000 0.437 174 H N 0.542 119.567 119.070 -0.075 0.000 2.294 174 H HA -0.340 4.216 4.556 -0.000 0.000 0.282 174 H C 1.785 177.055 175.328 -0.097 0.000 1.128 174 H CA 2.006 58.014 56.048 -0.067 0.000 1.161 174 H CB -0.331 29.393 29.762 -0.064 0.000 1.354 174 H HN 0.560 nan 8.280 nan 0.000 0.474 175 N N 0.747 119.448 118.700 0.001 0.000 2.069 175 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 175 N C 1.630 176.868 175.510 -0.453 0.000 1.031 175 N CA 1.829 54.754 53.050 -0.209 0.000 0.852 175 N CB -0.950 37.503 38.487 -0.056 0.000 1.018 175 N HN 0.421 nan 8.380 nan 0.000 0.423 176 Y N 1.739 121.847 120.300 -0.320 0.000 2.224 176 Y HA -0.038 4.512 4.550 -0.000 0.000 0.289 176 Y C 2.725 178.601 175.900 -0.040 0.000 1.146 176 Y CA 0.589 58.596 58.100 -0.156 0.000 1.182 176 Y CB -0.775 37.696 38.460 0.017 0.000 0.983 176 Y HN 0.229 nan 8.280 nan 0.000 0.524 177 Q N -1.182 118.741 119.800 0.206 0.000 2.119 177 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 177 Q C 2.560 178.664 176.000 0.173 0.000 0.972 177 Q CA 1.628 57.609 55.803 0.296 0.000 0.847 177 Q CB -0.377 28.513 28.738 0.253 0.000 0.903 177 Q HN 0.336 nan 8.270 nan 0.000 0.433 178 S N -0.118 115.584 115.700 0.003 0.000 2.368 178 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 178 S C 1.787 176.461 174.600 0.123 0.000 1.030 178 S CA 0.967 59.166 58.200 -0.003 0.000 0.999 178 S CB -0.262 62.897 63.200 -0.069 0.000 0.844 178 S HN 0.473 nan 8.310 nan 0.000 0.459 179 Y N 0.744 121.138 120.300 0.157 0.000 2.242 179 Y HA -0.033 4.516 4.550 -0.000 0.000 0.291 179 Y C 2.298 178.247 175.900 0.082 0.000 1.137 179 Y CA 0.708 58.865 58.100 0.094 0.000 1.181 179 Y CB -0.254 38.273 38.460 0.111 0.000 0.989 179 Y HN 0.251 nan 8.280 nan 0.000 0.527 180 I N 0.044 120.780 120.570 0.276 0.000 2.226 180 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 180 I C 2.095 178.361 176.117 0.248 0.000 1.100 180 I CA 1.311 62.759 61.300 0.247 0.000 1.374 180 I CB -0.322 37.844 38.000 0.278 0.000 1.057 180 I HN 0.249 nan 8.210 nan 0.000 0.413 181 L N -0.073 121.297 121.223 0.244 0.000 2.141 181 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 181 L C 2.714 179.642 176.870 0.097 0.000 1.094 181 L CA 1.170 56.107 54.840 0.163 0.000 0.763 181 L CB -0.482 41.616 42.059 0.065 0.000 0.908 181 L HN 0.157 nan 8.230 nan 0.000 0.437 182 R N -0.066 120.492 120.500 0.098 0.000 2.073 182 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 182 R C 2.458 178.781 176.300 0.039 0.000 1.134 182 R CA 1.403 57.532 56.100 0.048 0.000 0.952 182 R CB -0.497 29.827 30.300 0.041 0.000 0.850 182 R HN 0.327 nan 8.270 nan 0.000 0.433 183 A N 1.077 123.939 122.820 0.069 0.000 1.933 183 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 183 A C 2.142 179.792 177.584 0.110 0.000 1.175 183 A CA 1.011 53.110 52.037 0.103 0.000 0.628 183 A CB -0.510 18.562 19.000 0.122 0.000 0.814 183 A HN 0.261 nan 8.150 nan 0.000 0.444 184 L N -0.725 120.559 121.223 0.101 0.000 2.046 184 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 184 L C 2.683 179.565 176.870 0.021 0.000 1.077 184 L CA 1.293 56.177 54.840 0.072 0.000 0.747 184 L CB -0.598 41.527 42.059 0.110 0.000 0.896 184 L HN 0.478 nan 8.230 nan 0.000 0.432 185 G N -1.211 107.597 108.800 0.014 0.000 2.442 185 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 185 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 185 G C 1.421 176.285 174.900 -0.060 0.000 1.141 185 G CA 0.847 45.931 45.100 -0.026 0.000 0.763 185 G HN 0.337 nan 8.290 nan 0.000 0.554 186 Q N 0.169 119.949 119.800 -0.034 0.000 2.079 186 Q HA 0.081 4.421 4.340 -0.000 0.000 0.200 186 Q C 2.477 178.430 176.000 -0.078 0.000 0.974 186 Q CA 1.043 56.811 55.803 -0.058 0.000 0.840 186 Q CB -0.457 28.317 28.738 0.060 0.000 0.898 186 Q HN 0.493 nan 8.270 nan 0.000 0.430 187 L N -0.641 120.572 121.223 -0.016 0.000 2.017 187 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 187 L C 2.430 179.304 176.870 0.007 0.000 1.073 187 L CA 1.393 56.230 54.840 -0.006 0.000 0.745 187 L CB -0.338 41.639 42.059 -0.138 0.000 0.894 187 L HN 0.315 nan 8.230 nan 0.000 0.432 188 M N -0.851 118.713 119.600 -0.060 0.000 2.358 188 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 188 M C 2.014 178.233 176.300 -0.135 0.000 1.064 188 M CA 1.315 56.567 55.300 -0.080 0.000 1.093 188 M CB -0.156 32.409 32.600 -0.058 0.000 1.401 188 M HN 0.227 nan 8.290 nan 0.000 0.440 189 L N -1.065 120.002 121.223 -0.260 0.000 2.275 189 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 189 L C 0.077 176.716 176.870 -0.384 0.000 1.119 189 L CA 0.425 55.039 54.840 -0.377 0.000 0.790 189 L CB -0.340 41.366 42.059 -0.588 0.000 0.919 189 L HN 0.125 nan 8.230 nan 0.000 0.443 190 F N -2.005 117.916 119.950 -0.047 0.000 2.399 190 F HA 0.180 4.707 4.527 -0.000 0.000 0.334 190 F C 1.310 177.083 175.800 -0.046 0.000 1.097 190 F CA -0.822 57.155 58.000 -0.039 0.000 1.076 190 F CB 1.082 40.046 39.000 -0.060 0.000 1.162 190 F HN -0.377 nan 8.300 nan 0.000 0.495 191 V N 1.280 121.305 119.914 0.185 0.000 2.252 191 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 191 V C 1.617 177.750 176.094 0.066 0.000 1.056 191 V CA 2.115 64.483 62.300 0.113 0.000 1.022 191 V CB -0.405 31.500 31.823 0.138 0.000 0.641 191 V HN 0.758 nan 8.190 nan 0.000 0.445 192 D N 0.554 120.999 120.400 0.074 0.000 2.182 192 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 192 D C 2.150 178.461 176.300 0.018 0.000 0.986 192 D CA 1.580 55.599 54.000 0.031 0.000 0.847 192 D CB -0.588 40.209 40.800 -0.004 0.000 0.942 192 D HN 0.500 nan 8.370 nan 0.000 0.467 193 G N 0.583 109.408 108.800 0.042 0.000 2.414 193 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 193 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 193 G C 1.552 176.439 174.900 -0.022 0.000 1.188 193 G CA 0.960 46.068 45.100 0.013 0.000 0.783 193 G HN 0.138 nan 8.290 nan 0.000 0.537 194 M N 0.878 120.436 119.600 -0.071 0.000 2.082 194 M HA -0.005 4.475 4.480 -0.000 0.000 0.258 194 M C 2.428 178.673 176.300 -0.091 0.000 1.071 194 M CA 1.425 56.616 55.300 -0.183 0.000 1.103 194 M CB -0.861 31.418 32.600 -0.535 0.000 1.307 194 M HN 0.170 nan 8.290 nan 0.000 0.409 195 L N -0.765 120.425 121.223 -0.055 0.000 2.129 195 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 195 L C 2.463 179.366 176.870 0.054 0.000 1.087 195 L CA 1.244 56.102 54.840 0.031 0.000 0.757 195 L CB -1.772 40.318 42.059 0.052 0.000 0.896 195 L HN 0.597 nan 8.230 nan 0.000 0.434 196 G N -0.210 108.608 108.800 0.030 0.000 2.433 196 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 196 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 196 G C 1.596 176.529 174.900 0.055 0.000 1.186 196 G CA 0.930 46.048 45.100 0.031 0.000 0.779 196 G HN 0.181 nan 8.290 nan 0.000 0.543 197 V N 0.459 120.397 119.914 0.040 0.000 2.407 197 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 197 V C 3.056 179.230 176.094 0.133 0.000 1.055 197 V CA 1.407 63.736 62.300 0.048 0.000 1.049 197 V CB -0.305 31.515 31.823 -0.006 0.000 0.662 197 V HN 0.233 nan 8.190 nan 0.000 0.455 198 V N 0.231 120.280 119.914 0.224 0.000 2.469 198 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 198 V C 2.322 178.549 176.094 0.221 0.000 1.064 198 V CA 2.008 64.505 62.300 0.328 0.000 1.066 198 V CB -0.794 31.173 31.823 0.240 0.000 0.667 198 V HN 0.582 nan 8.190 nan 0.000 0.461 199 A N -2.564 120.354 122.820 0.163 0.000 2.307 199 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 199 A C 0.985 178.654 177.584 0.142 0.000 1.228 199 A CA 0.065 52.182 52.037 0.133 0.000 0.857 199 A CB -0.322 18.744 19.000 0.110 0.000 0.897 199 A HN 0.589 nan 8.150 nan 0.000 0.495 200 H N 0.074 119.164 119.070 0.034 0.000 2.736 200 H HA 0.333 4.888 4.556 -0.000 0.000 0.271 200 H C 0.229 175.558 175.328 0.001 0.000 1.184 200 H CA -0.068 55.983 56.048 0.007 0.000 1.378 200 H CB 1.170 30.924 29.762 -0.013 0.000 1.428 200 H HN 0.251 nan 8.280 nan 0.000 0.500 201 S N 2.366 118.014 115.700 -0.087 0.000 2.382 201 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 201 S C 1.484 176.063 174.600 -0.035 0.000 1.027 201 S CA 0.952 59.128 58.200 -0.040 0.000 0.991 201 S CB 0.163 63.338 63.200 -0.042 0.000 0.823 201 S HN 0.680 nan 8.310 nan 0.000 0.469 202 D N 0.942 121.256 120.400 -0.143 0.000 2.178 202 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 202 D C 1.884 178.289 176.300 0.176 0.000 0.980 202 D CA 1.122 55.114 54.000 -0.013 0.000 0.842 202 D CB -0.343 40.398 40.800 -0.099 0.000 0.948 202 D HN 0.339 nan 8.370 nan 0.000 0.472 203 T N 1.349 116.085 114.554 0.303 0.000 2.737 203 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 203 T C 2.004 176.802 174.700 0.164 0.000 1.038 203 T CA 0.353 62.609 62.100 0.260 0.000 1.144 203 T CB 0.113 69.092 68.868 0.185 0.000 0.866 203 T HN 0.085 nan 8.240 nan 0.000 0.434 204 I N 1.575 122.161 120.570 0.027 0.000 2.394 204 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 204 I C 2.420 178.609 176.117 0.120 0.000 1.136 204 I CA 1.283 62.558 61.300 -0.042 0.000 1.425 204 I CB -1.280 36.636 38.000 -0.140 0.000 1.079 204 I HN 0.378 nan 8.210 nan 0.000 0.425 205 Q N -0.730 119.154 119.800 0.141 0.000 2.084 205 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 205 Q C 2.173 178.325 176.000 0.253 0.000 0.978 205 Q CA 1.778 57.687 55.803 0.176 0.000 0.844 205 Q CB -0.290 28.522 28.738 0.124 0.000 0.898 205 Q HN 0.537 nan 8.270 nan 0.000 0.426 206 W N 1.329 122.662 121.300 0.056 0.000 2.335 206 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 206 W C 1.548 178.085 176.519 0.030 0.000 1.213 206 W CA 1.281 58.651 57.345 0.041 0.000 1.274 206 W CB -0.414 29.068 29.460 0.038 0.000 1.148 206 W HN 0.058 nan 8.180 nan 0.000 0.498 207 L N -0.798 120.454 121.223 0.048 0.000 1.970 207 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 207 L C 2.515 179.328 176.870 -0.095 0.000 1.071 207 L CA 2.090 56.853 54.840 -0.129 0.000 0.751 207 L CB -1.692 40.335 42.059 -0.053 0.000 0.889 207 L HN 0.037 nan 8.230 nan 0.000 0.432 208 Y N 0.961 121.248 120.300 -0.022 0.000 2.151 208 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 208 Y C 2.667 178.531 175.900 -0.060 0.000 1.166 208 Y CA 2.189 60.301 58.100 0.020 0.000 1.163 208 Y CB -0.716 37.778 38.460 0.058 0.000 0.974 208 Y HN 0.068 nan 8.280 nan 0.000 0.511 209 T N 1.209 115.636 114.554 -0.212 0.000 2.746 209 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 209 T C 1.947 176.433 174.700 -0.358 0.000 1.039 209 T CA 1.705 63.634 62.100 -0.285 0.000 1.142 209 T CB -0.509 68.319 68.868 -0.067 0.000 0.866 209 T HN 0.349 nan 8.240 nan 0.000 0.444 210 L N 0.529 121.490 121.223 -0.436 0.000 2.450 210 L HA -0.067 4.273 4.340 -0.000 0.000 0.224 210 L C 2.330 179.001 176.870 -0.332 0.000 1.149 210 L CA 0.382 54.948 54.840 -0.456 0.000 0.816 210 L CB -0.612 41.055 42.059 -0.654 0.000 0.932 210 L HN 0.395 nan 8.230 nan 0.000 0.449 211 C N -0.172 118.931 119.300 -0.328 0.000 2.472 211 C HA 0.044 4.504 4.460 -0.000 0.000 0.278 211 C C 2.391 177.249 174.990 -0.219 0.000 1.447 211 C CA 0.629 59.498 59.018 -0.248 0.000 1.773 211 C CB -1.101 26.502 27.740 -0.228 0.000 1.793 211 C HN 0.569 nan 8.230 nan 0.000 0.544 212 A N -0.234 122.438 122.820 -0.247 0.000 2.423 212 A HA 0.297 4.617 4.320 -0.000 0.000 0.246 212 A C 0.995 178.501 177.584 -0.131 0.000 1.278 212 A CA 0.170 52.104 52.037 -0.171 0.000 0.903 212 A CB -0.176 18.720 19.000 -0.173 0.000 0.997 212 A HN 0.391 nan 8.150 nan 0.000 0.510 213 S N -0.456 115.148 115.700 -0.160 0.000 2.572 213 S HA 0.291 4.761 4.470 -0.000 0.000 0.279 213 S C 1.125 175.646 174.600 -0.131 0.000 1.341 213 S CA -0.422 57.691 58.200 -0.146 0.000 1.043 213 S CB 0.237 63.300 63.200 -0.229 0.000 0.887 213 S HN 0.417 nan 8.310 nan 0.000 0.516 214 L N 3.245 124.420 121.223 -0.079 0.000 2.395 214 L HA 0.083 4.423 4.340 -0.000 0.000 0.218 214 L C 1.361 178.138 176.870 -0.155 0.000 1.130 214 L CA 0.387 55.200 54.840 -0.045 0.000 0.826 214 L CB -0.177 41.938 42.059 0.093 0.000 0.941 214 L HN 0.598 nan 8.230 nan 0.000 0.451 215 S N -0.075 115.349 115.700 -0.460 0.000 2.411 215 S HA 0.148 4.618 4.470 -0.000 0.000 0.294 215 S C 1.216 175.648 174.600 -0.279 0.000 1.115 215 S CA -0.671 57.230 58.200 -0.497 0.000 1.071 215 S CB 0.976 63.543 63.200 -1.055 0.000 0.967 215 S HN 0.227 nan 8.310 nan 0.000 0.488 216 R N 3.360 123.768 120.500 -0.154 0.000 2.103 216 R HA -0.131 4.208 4.340 -0.000 0.000 0.242 216 R C 1.939 178.180 176.300 -0.099 0.000 1.142 216 R CA 1.879 57.921 56.100 -0.097 0.000 0.960 216 R CB -0.465 29.806 30.300 -0.048 0.000 0.858 216 R HN 0.704 nan 8.270 nan 0.000 0.439 217 L N 0.585 121.747 121.223 -0.101 0.000 2.013 217 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 217 L C 2.107 178.909 176.870 -0.113 0.000 1.073 217 L CA 1.708 56.500 54.840 -0.080 0.000 0.753 217 L CB -0.586 41.440 42.059 -0.056 0.000 0.890 217 L HN 0.055 nan 8.230 nan 0.000 0.432 218 V N -1.390 118.420 119.914 -0.173 0.000 2.358 218 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 218 V C 2.513 178.485 176.094 -0.204 0.000 1.047 218 V CA 1.456 63.637 62.300 -0.199 0.000 1.035 218 V CB -0.311 31.355 31.823 -0.261 0.000 0.658 218 V HN 0.347 nan 8.190 nan 0.000 0.452 219 V N 0.209 120.009 119.914 -0.189 0.000 2.287 219 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 219 V C 2.435 178.450 176.094 -0.133 0.000 1.053 219 V CA 2.507 64.711 62.300 -0.159 0.000 1.027 219 V CB -0.692 31.060 31.823 -0.117 0.000 0.646 219 V HN 0.581 nan 8.190 nan 0.000 0.447 220 K N -0.234 120.100 120.400 -0.109 0.000 2.026 220 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 220 K C 2.178 178.647 176.600 -0.218 0.000 1.048 220 K CA 2.050 58.261 56.287 -0.127 0.000 0.929 220 K CB -0.344 32.126 32.500 -0.051 0.000 0.713 220 K HN 0.512 nan 8.250 nan 0.000 0.439 221 T N 1.047 115.501 114.554 -0.167 0.000 2.684 221 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 221 T C 1.922 176.515 174.700 -0.178 0.000 1.036 221 T CA 1.434 63.438 62.100 -0.160 0.000 1.148 221 T CB -0.393 68.409 68.868 -0.110 0.000 0.863 221 T HN 0.437 nan 8.240 nan 0.000 0.436 222 A N 1.411 124.118 122.820 -0.190 0.000 1.865 222 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 222 A C 2.348 179.830 177.584 -0.170 0.000 1.191 222 A CA 1.439 53.360 52.037 -0.194 0.000 0.623 222 A CB -1.056 17.803 19.000 -0.236 0.000 0.826 222 A HN 0.465 nan 8.150 nan 0.000 0.444 223 L N -0.690 120.429 121.223 -0.173 0.000 1.990 223 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 223 L C 2.660 179.399 176.870 -0.218 0.000 1.072 223 L CA 2.160 56.905 54.840 -0.158 0.000 0.755 223 L CB -0.493 41.487 42.059 -0.133 0.000 0.889 223 L HN 0.394 nan 8.230 nan 0.000 0.432 224 K N -0.657 119.535 120.400 -0.346 0.000 2.147 224 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 224 K C 1.966 178.471 176.600 -0.160 0.000 1.049 224 K CA 0.905 57.003 56.287 -0.316 0.000 0.936 224 K CB -0.143 32.124 32.500 -0.388 0.000 0.722 224 K HN 0.096 nan 8.250 nan 0.000 0.446 225 L N 0.942 122.082 121.223 -0.139 0.000 2.109 225 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 225 L C 1.888 178.725 176.870 -0.056 0.000 1.086 225 L CA 1.370 56.161 54.840 -0.082 0.000 0.760 225 L CB -0.348 41.663 42.059 -0.080 0.000 0.910 225 L HN 0.121 nan 8.230 nan 0.000 0.437 226 L N -1.780 119.376 121.223 -0.111 0.000 2.141 226 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 226 L C 2.272 179.095 176.870 -0.079 0.000 1.094 226 L CA 0.384 55.132 54.840 -0.154 0.000 0.763 226 L CB -0.410 41.441 42.059 -0.346 0.000 0.908 226 L HN 0.223 nan 8.230 nan 0.000 0.437 227 L N -0.750 120.436 121.223 -0.061 0.000 2.056 227 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 227 L C 2.566 179.453 176.870 0.029 0.000 1.078 227 L CA 1.449 56.282 54.840 -0.010 0.000 0.749 227 L CB -0.872 41.188 42.059 0.001 0.000 0.901 227 L HN 0.108 nan 8.230 nan 0.000 0.433 228 V N -0.447 119.487 119.914 0.034 0.000 2.295 228 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 228 V C 2.339 178.511 176.094 0.131 0.000 1.049 228 V CA 1.646 63.986 62.300 0.066 0.000 1.024 228 V CB -0.726 31.121 31.823 0.039 0.000 0.648 228 V HN 0.257 nan 8.190 nan 0.000 0.447 229 F N 1.027 120.959 119.950 -0.030 0.000 2.043 229 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 229 F C 2.271 178.109 175.800 0.064 0.000 1.121 229 F CA 2.163 60.158 58.000 -0.008 0.000 1.199 229 F CB -0.639 38.325 39.000 -0.061 0.000 0.968 229 F HN -0.027 nan 8.300 nan 0.000 0.478 230 V N 0.391 120.269 119.914 -0.061 0.000 2.427 230 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 230 V C 2.163 178.225 176.094 -0.054 0.000 1.051 230 V CA 2.190 64.419 62.300 -0.119 0.000 1.048 230 V CB -0.783 31.054 31.823 0.022 0.000 0.666 230 V HN 0.359 nan 8.190 nan 0.000 0.456 231 E N -0.899 119.305 120.200 0.006 0.000 2.268 231 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 231 E C 1.996 178.608 176.600 0.019 0.000 0.995 231 E CA 1.223 57.634 56.400 0.017 0.000 0.836 231 E CB -0.223 29.498 29.700 0.035 0.000 0.763 231 E HN 0.785 nan 8.360 nan 0.000 0.491 232 Y N 1.014 121.260 120.300 -0.089 0.000 2.181 232 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 232 Y C 0.751 176.598 175.900 -0.089 0.000 1.146 232 Y CA 1.163 59.216 58.100 -0.079 0.000 1.164 232 Y CB 0.497 38.911 38.460 -0.077 0.000 0.982 232 Y HN -0.126 nan 8.280 nan 0.000 0.515 233 S N -1.014 114.616 115.700 -0.117 0.000 2.535 233 S HA 0.175 4.645 4.470 -0.000 0.000 0.272 233 S C 0.237 174.777 174.600 -0.100 0.000 1.149 233 S CA -0.214 57.880 58.200 -0.178 0.000 0.888 233 S CB 0.960 64.082 63.200 -0.130 0.000 1.110 233 S HN 0.474 nan 8.310 nan 0.000 0.463 234 E N 2.692 122.845 120.200 -0.077 0.000 2.333 234 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 234 E C 0.726 177.315 176.600 -0.019 0.000 1.007 234 E CA 0.937 57.315 56.400 -0.036 0.000 0.845 234 E CB -0.323 29.362 29.700 -0.025 0.000 0.766 234 E HN 0.585 nan 8.360 nan 0.000 0.507 235 N N 0.739 119.425 118.700 -0.024 0.000 2.515 235 N HA -0.019 4.721 4.740 -0.000 0.000 0.185 235 N C 0.687 176.196 175.510 -0.002 0.000 1.109 235 N CA 0.418 53.470 53.050 0.004 0.000 0.903 235 N CB 0.023 38.522 38.487 0.019 0.000 0.969 235 N HN 0.244 nan 8.380 nan 0.000 0.450 236 N N 1.210 119.852 118.700 -0.095 0.000 2.424 236 N HA 0.079 4.819 4.740 -0.000 0.000 0.178 236 N C 1.729 177.229 175.510 -0.017 0.000 1.060 236 N CA 0.210 53.117 53.050 -0.238 0.000 0.901 236 N CB -0.104 37.811 38.487 -0.953 0.000 0.979 236 N HN 0.143 nan 8.380 nan 0.000 0.451 237 A N 2.106 124.951 122.820 0.042 0.000 1.873 237 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 237 A C -0.215 177.504 177.584 0.226 0.000 1.193 237 A CA 1.611 53.754 52.037 0.178 0.000 0.629 237 A CB -1.561 17.516 19.000 0.128 0.000 0.826 237 A HN 0.179 nan 8.150 nan 0.000 0.447 238 P HA -0.102 nan 4.420 nan 0.000 0.218 238 P C 1.363 178.757 177.300 0.157 0.000 1.149 238 P CA 0.818 63.998 63.100 0.133 0.000 0.817 238 P CB -0.111 31.646 31.700 0.095 0.000 0.785 239 L N -2.544 118.812 121.223 0.222 0.000 2.109 239 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 239 L C 2.372 179.460 176.870 0.363 0.000 1.086 239 L CA 1.283 56.292 54.840 0.283 0.000 0.760 239 L CB -0.815 41.481 42.059 0.395 0.000 0.910 239 L HN -0.011 nan 8.230 nan 0.000 0.437 240 F N 1.081 121.223 119.950 0.321 0.000 2.113 240 F HA -0.225 4.302 4.527 0.000 0.000 0.297 240 F C 2.428 178.278 175.800 0.084 0.000 1.103 240 F CA 1.371 59.529 58.000 0.264 0.000 1.248 240 F CB 0.064 39.276 39.000 0.354 0.000 0.999 240 F HN -0.134 nan 8.300 nan 0.000 0.475 241 I N 0.624 121.149 120.570 -0.075 0.000 2.151 241 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 241 I C 2.620 178.605 176.117 -0.220 0.000 1.080 241 I CA 1.764 62.955 61.300 -0.182 0.000 1.339 241 I CB -0.623 37.425 38.000 0.081 0.000 1.039 241 I HN 0.162 nan 8.210 nan 0.000 0.409 242 R N 1.167 121.623 120.500 -0.074 0.000 2.096 242 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 242 R C 2.348 178.567 176.300 -0.134 0.000 1.127 242 R CA 1.481 57.538 56.100 -0.073 0.000 0.968 242 R CB -0.221 30.080 30.300 0.001 0.000 0.861 242 R HN 0.375 nan 8.270 nan 0.000 0.440 243 A N 0.169 122.914 122.820 -0.126 0.000 1.877 243 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 243 A C 2.237 179.624 177.584 -0.328 0.000 1.186 243 A CA 1.706 53.669 52.037 -0.124 0.000 0.620 243 A CB -0.592 18.421 19.000 0.021 0.000 0.822 243 A HN 0.221 nan 8.150 nan 0.000 0.443 244 V N 1.040 120.542 119.914 -0.687 0.000 2.295 244 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 244 V C 2.245 177.892 176.094 -0.745 0.000 1.049 244 V CA 2.070 63.663 62.300 -1.179 0.000 1.024 244 V CB -0.972 29.650 31.823 -2.001 0.000 0.648 244 V HN 0.551 nan 8.190 nan 0.000 0.447 245 N N -0.121 118.274 118.700 -0.508 0.000 2.223 245 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 245 N C 2.131 177.527 175.510 -0.191 0.000 1.016 245 N CA 1.681 54.557 53.050 -0.289 0.000 0.863 245 N CB -0.336 38.052 38.487 -0.165 0.000 0.983 245 N HN 0.450 nan 8.380 nan 0.000 0.429 246 S N 0.260 115.857 115.700 -0.172 0.000 2.368 246 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 246 S C 2.070 176.630 174.600 -0.067 0.000 1.029 246 S CA 0.686 58.830 58.200 -0.093 0.000 0.988 246 S CB -0.169 62.990 63.200 -0.067 0.000 0.838 246 S HN 0.041 nan 8.310 nan 0.000 0.462 247 V N 2.230 122.098 119.914 -0.077 0.000 2.295 247 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 247 V C 2.871 178.967 176.094 0.003 0.000 1.049 247 V CA 1.723 64.033 62.300 0.017 0.000 1.024 247 V CB -1.362 30.561 31.823 0.167 0.000 0.648 247 V HN 0.601 nan 8.190 nan 0.000 0.447 248 A N -0.625 122.157 122.820 -0.062 0.000 1.948 248 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 248 A C 2.563 180.132 177.584 -0.024 0.000 1.177 248 A CA 2.444 54.456 52.037 -0.042 0.000 0.636 248 A CB -0.825 18.115 19.000 -0.100 0.000 0.815 248 A HN 0.500 nan 8.150 nan 0.000 0.449 249 S N -1.376 114.302 115.700 -0.037 0.000 2.368 249 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 249 S C 2.058 176.654 174.600 -0.006 0.000 1.029 249 S CA 2.138 60.325 58.200 -0.021 0.000 0.988 249 S CB -0.515 62.669 63.200 -0.027 0.000 0.838 249 S HN 0.626 nan 8.310 nan 0.000 0.462 250 T N 1.071 115.625 114.554 -0.001 0.000 2.812 250 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 250 T C 2.027 176.736 174.700 0.016 0.000 1.042 250 T CA 1.815 63.921 62.100 0.010 0.000 1.140 250 T CB -0.608 68.271 68.868 0.019 0.000 0.870 250 T HN 0.785 nan 8.240 nan 0.000 0.445 251 T N -1.458 113.109 114.554 0.021 0.000 3.081 251 T HA 0.382 4.732 4.350 -0.000 0.000 0.255 251 T C 1.868 176.579 174.700 0.018 0.000 1.113 251 T CA 0.893 63.007 62.100 0.023 0.000 1.082 251 T CB -0.039 68.847 68.868 0.031 0.000 0.939 251 T HN 0.500 nan 8.240 nan 0.000 0.506 252 G N 1.337 110.146 108.800 0.014 0.000 2.179 252 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.260 252 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.260 252 G C 0.326 175.236 174.900 0.017 0.000 0.977 252 G CA -0.015 45.093 45.100 0.012 0.000 0.641 252 G HN 1.193 nan 8.290 nan 0.000 0.533 253 A N 1.248 124.081 122.820 0.023 0.000 2.351 253 A HA 0.717 5.037 4.320 -0.000 0.000 0.257 253 A C -1.294 176.308 177.584 0.030 0.000 1.087 253 A CA -0.703 51.353 52.037 0.032 0.000 0.798 253 A CB 0.512 19.538 19.000 0.043 0.000 1.033 253 A HN 0.278 nan 8.150 nan 0.000 0.488 254 P HA 0.194 nan 4.420 nan 0.000 0.271 254 P C -2.705 174.619 177.300 0.040 0.000 1.216 254 P CA -1.159 61.969 63.100 0.046 0.000 0.776 254 P CB 0.050 31.790 31.700 0.066 0.000 0.881 255 P HA -0.141 nan 4.420 nan 0.000 0.265 255 P C -0.329 176.952 177.300 -0.030 0.000 1.187 255 P CA 0.567 63.552 63.100 -0.192 0.000 0.766 255 P CB 0.008 31.593 31.700 -0.192 0.000 0.820 256 W N 0.076 121.357 121.300 -0.031 0.000 1.828 256 W HA -0.265 4.394 4.660 -0.000 0.000 0.253 256 W C 1.724 178.340 176.519 0.161 0.000 1.019 256 W CA 0.551 57.934 57.345 0.064 0.000 0.447 256 W CB -2.674 26.781 29.460 -0.009 0.000 2.033 256 W HN 0.468 nan 8.180 nan 0.000 1.268 257 A N 0.124 123.112 122.820 0.280 0.000 1.972 257 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 257 A C 1.858 179.537 177.584 0.157 0.000 1.169 257 A CA 2.144 54.296 52.037 0.192 0.000 0.635 257 A CB -0.531 18.544 19.000 0.124 0.000 0.810 257 A HN 0.419 nan 8.150 nan 0.000 0.446 258 N N 0.011 118.813 118.700 0.169 0.000 2.244 258 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 258 N C 1.536 177.091 175.510 0.075 0.000 1.016 258 N CA 1.090 54.119 53.050 -0.035 0.000 0.866 258 N CB -0.312 37.856 38.487 -0.532 0.000 0.980 258 N HN 0.528 nan 8.380 nan 0.000 0.430 259 L N -0.276 121.102 121.223 0.257 0.000 2.162 259 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 259 L C 2.024 178.989 176.870 0.159 0.000 1.086 259 L CA 0.478 55.467 54.840 0.248 0.000 0.778 259 L CB -0.338 41.972 42.059 0.417 0.000 0.928 259 L HN -0.058 nan 8.230 nan 0.000 0.446 260 V N -0.701 119.312 119.914 0.165 0.000 2.358 260 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 260 V C 2.733 178.869 176.094 0.071 0.000 1.047 260 V CA 1.925 64.285 62.300 0.099 0.000 1.035 260 V CB -0.309 31.578 31.823 0.105 0.000 0.658 260 V HN 0.414 nan 8.190 nan 0.000 0.452 261 S N -0.177 115.564 115.700 0.069 0.000 2.365 261 S HA -0.228 4.241 4.470 -0.000 0.000 0.225 261 S C 1.921 176.541 174.600 0.034 0.000 1.039 261 S CA 2.070 60.295 58.200 0.042 0.000 1.033 261 S CB -0.420 62.795 63.200 0.025 0.000 0.887 261 S HN 0.518 nan 8.310 nan 0.000 0.447 262 I N 1.239 121.830 120.570 0.035 0.000 2.286 262 I HA -0.167 4.002 4.170 -0.000 0.000 0.248 262 I C 1.875 178.012 176.117 0.033 0.000 1.115 262 I CA 1.049 62.366 61.300 0.028 0.000 1.392 262 I CB -0.268 37.752 38.000 0.034 0.000 1.065 262 I HN 0.316 nan 8.210 nan 0.000 0.418 263 L N 0.069 121.315 121.223 0.038 0.000 2.465 263 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 263 L C 1.954 178.885 176.870 0.103 0.000 1.145 263 L CA 0.904 55.769 54.840 0.041 0.000 0.834 263 L CB -0.516 41.552 42.059 0.016 0.000 0.944 263 L HN 0.317 nan 8.230 nan 0.000 0.451 264 E N 0.086 120.330 120.200 0.073 0.000 2.318 264 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 264 E C -0.387 176.247 176.600 0.057 0.000 0.998 264 E CA -0.135 56.304 56.400 0.065 0.000 0.859 264 E CB 0.277 30.000 29.700 0.039 0.000 0.812 264 E HN 0.329 nan 8.360 nan 0.000 0.492 265 E N 0.800 121.030 120.200 0.050 0.000 3.439 265 E HA -0.220 4.130 4.350 -0.000 0.000 0.149 265 E C 0.168 176.782 176.600 0.023 0.000 1.846 265 E CA 0.537 56.959 56.400 0.038 0.000 0.770 265 E CB -0.648 29.084 29.700 0.053 0.000 1.082 265 E HN 0.366 nan 8.360 nan 0.000 0.357 266 K N 0.583 120.993 120.400 0.015 0.000 2.404 266 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 266 K C 0.722 177.326 176.600 0.007 0.000 1.023 266 K CA 0.147 56.440 56.287 0.010 0.000 1.094 266 K CB 0.430 32.934 32.500 0.007 0.000 0.841 266 K HN 0.149 nan 8.250 nan 0.000 0.523 267 N N 0.558 119.262 118.700 0.007 0.000 2.143 267 N HA 0.153 4.893 4.740 -0.000 0.000 0.229 267 N C -0.105 175.409 175.510 0.006 0.000 1.294 267 N CA 0.596 53.649 53.050 0.005 0.000 0.883 267 N CB 1.868 40.355 38.487 0.001 0.000 1.148 267 N HN 0.386 nan 8.380 nan 0.000 0.511 268 G N 0.483 109.289 108.800 0.010 0.000 2.353 268 G HA2 0.234 4.194 3.960 -0.000 0.000 0.424 268 G HA3 0.234 4.194 3.960 -0.000 0.000 0.424 268 G C -1.510 173.400 174.900 0.016 0.000 1.320 268 G CA -0.490 44.616 45.100 0.011 0.000 0.995 268 G HN 0.213 nan 8.290 nan 0.000 0.580 269 A N 0.172 123.002 122.820 0.016 0.000 2.395 269 A HA 0.560 4.880 4.320 -0.000 0.000 0.286 269 A C 0.141 177.730 177.584 0.008 0.000 1.193 269 A CA 0.618 52.667 52.037 0.020 0.000 0.852 269 A CB 0.330 19.342 19.000 0.019 0.000 1.118 269 A HN 0.710 nan 8.150 nan 0.000 0.524 270 D N 4.883 125.286 120.400 0.005 0.000 2.607 270 D HA 0.201 4.841 4.640 -0.000 0.000 0.318 270 D C -1.520 174.761 176.300 -0.031 0.000 1.212 270 D CA -1.435 52.561 54.000 -0.007 0.000 0.861 270 D CB 0.899 41.700 40.800 0.002 0.000 1.064 270 D HN 0.310 nan 8.370 nan 0.000 0.500 271 P HA -0.230 nan 4.420 nan 0.000 0.216 271 P C 1.347 178.559 177.300 -0.146 0.000 1.154 271 P CA 1.007 64.054 63.100 -0.088 0.000 0.865 271 P CB 0.613 32.269 31.700 -0.073 0.000 0.789 272 E N -0.016 120.098 120.200 -0.143 0.000 2.049 272 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 272 E C 2.253 178.640 176.600 -0.354 0.000 1.007 272 E CA 1.262 57.502 56.400 -0.266 0.000 0.809 272 E CB -0.449 29.190 29.700 -0.103 0.000 0.749 272 E HN 0.203 nan 8.360 nan 0.000 0.450 273 L N 0.514 121.709 121.223 -0.047 0.000 2.056 273 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 273 L C 2.646 179.535 176.870 0.031 0.000 1.078 273 L CA 0.662 55.576 54.840 0.123 0.000 0.749 273 L CB -0.453 41.666 42.059 0.100 0.000 0.901 273 L HN 0.263 nan 8.230 nan 0.000 0.433 274 L N -0.730 120.459 121.223 -0.057 0.000 2.042 274 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 274 L C 2.574 179.377 176.870 -0.111 0.000 1.076 274 L CA 0.903 55.690 54.840 -0.088 0.000 0.749 274 L CB -0.679 41.289 42.059 -0.150 0.000 0.893 274 L HN 0.092 nan 8.230 nan 0.000 0.432 275 V N -1.004 118.799 119.914 -0.185 0.000 2.427 275 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 275 V C 2.193 178.223 176.094 -0.107 0.000 1.051 275 V CA 1.752 63.936 62.300 -0.194 0.000 1.048 275 V CB -0.648 31.000 31.823 -0.292 0.000 0.666 275 V HN 0.338 nan 8.190 nan 0.000 0.456 276 Y N 0.463 120.752 120.300 -0.019 0.000 2.163 276 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 276 Y C 2.829 178.734 175.900 0.009 0.000 1.136 276 Y CA 1.524 59.620 58.100 -0.006 0.000 1.147 276 Y CB -0.723 37.732 38.460 -0.009 0.000 0.987 276 Y HN 0.201 nan 8.280 nan 0.000 0.509 277 T N -0.236 114.424 114.554 0.176 0.000 2.652 277 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 277 T C 2.017 176.765 174.700 0.080 0.000 1.039 277 T CA 1.729 63.905 62.100 0.127 0.000 1.153 277 T CB -0.748 68.173 68.868 0.089 0.000 0.863 277 T HN 0.093 nan 8.240 nan 0.000 0.428 278 V N 1.705 121.625 119.914 0.010 0.000 2.343 278 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 278 V C 2.801 178.914 176.094 0.032 0.000 1.051 278 V CA 2.013 64.295 62.300 -0.031 0.000 1.036 278 V CB -1.379 30.392 31.823 -0.087 0.000 0.654 278 V HN 0.534 nan 8.190 nan 0.000 0.451 279 T N 0.802 115.387 114.554 0.052 0.000 2.720 279 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 279 T C 1.915 176.675 174.700 0.101 0.000 1.037 279 T CA 1.924 64.069 62.100 0.075 0.000 1.144 279 T CB -0.390 68.529 68.868 0.085 0.000 0.864 279 T HN 0.319 nan 8.240 nan 0.000 0.444 280 L N 1.013 122.310 121.223 0.124 0.000 2.017 280 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 280 L C 2.160 179.153 176.870 0.206 0.000 1.073 280 L CA 1.566 56.498 54.840 0.153 0.000 0.745 280 L CB -0.615 41.547 42.059 0.171 0.000 0.894 280 L HN 0.284 nan 8.230 nan 0.000 0.432 281 I N -0.378 120.292 120.570 0.166 0.000 2.202 281 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 281 I C 2.106 178.278 176.117 0.093 0.000 1.091 281 I CA 1.168 62.525 61.300 0.094 0.000 1.368 281 I CB -0.629 37.358 38.000 -0.021 0.000 1.058 281 I HN 0.368 nan 8.210 nan 0.000 0.410 282 N N 1.115 119.887 118.700 0.121 0.000 2.104 282 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 282 N C 1.776 177.349 175.510 0.105 0.000 1.024 282 N CA 1.161 54.289 53.050 0.131 0.000 0.853 282 N CB -0.245 38.317 38.487 0.125 0.000 1.008 282 N HN 0.281 nan 8.380 nan 0.000 0.424 283 K N 0.481 120.943 120.400 0.104 0.000 2.097 283 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 283 K C 2.005 178.672 176.600 0.111 0.000 1.050 283 K CA 0.913 57.256 56.287 0.093 0.000 0.938 283 K CB -0.848 31.703 32.500 0.085 0.000 0.718 283 K HN 0.223 nan 8.250 nan 0.000 0.442 284 T N 2.403 117.052 114.554 0.159 0.000 2.737 284 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 284 T C 2.087 176.860 174.700 0.122 0.000 1.038 284 T CA 0.941 63.161 62.100 0.200 0.000 1.144 284 T CB -0.205 68.867 68.868 0.340 0.000 0.866 284 T HN 0.080 nan 8.240 nan 0.000 0.434 285 L N 0.822 122.090 121.223 0.075 0.000 2.083 285 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 285 L C 2.940 179.907 176.870 0.162 0.000 1.083 285 L CA 1.092 55.979 54.840 0.079 0.000 0.752 285 L CB -0.600 41.456 42.059 -0.006 0.000 0.899 285 L HN 0.242 nan 8.230 nan 0.000 0.433 286 A N -0.271 122.617 122.820 0.114 0.000 2.121 286 A HA 0.035 4.354 4.320 -0.000 0.000 0.218 286 A C 2.290 179.906 177.584 0.052 0.000 1.154 286 A CA 1.306 53.388 52.037 0.075 0.000 0.679 286 A CB -0.413 18.618 19.000 0.052 0.000 0.795 286 A HN 0.382 nan 8.150 nan 0.000 0.458 287 A N -0.696 122.162 122.820 0.064 0.000 2.238 287 A HA 0.448 4.768 4.320 -0.000 0.000 0.210 287 A C 0.714 178.327 177.584 0.049 0.000 1.179 287 A CA -0.232 51.832 52.037 0.045 0.000 0.827 287 A CB -0.253 18.775 19.000 0.046 0.000 0.856 287 A HN 0.402 nan 8.150 nan 0.000 0.488 288 L N 1.007 122.273 121.223 0.071 0.000 2.319 288 L HA 0.208 4.548 4.340 -0.000 0.000 0.280 288 L C -0.895 175.998 176.870 0.038 0.000 1.099 288 L CA -1.371 53.511 54.840 0.071 0.000 0.828 288 L CB 0.721 42.847 42.059 0.112 0.000 1.150 288 L HN 0.187 nan 8.230 nan 0.000 0.442 289 P HA -0.023 nan 4.420 nan 0.000 0.226 289 P C -0.360 176.943 177.300 0.004 0.000 1.161 289 P CA 0.602 63.708 63.100 0.008 0.000 0.804 289 P CB 0.252 31.960 31.700 0.013 0.000 0.829 290 D N -0.455 119.960 120.400 0.025 0.000 2.362 290 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 290 D C 0.738 177.066 176.300 0.046 0.000 1.050 290 D CA -0.805 53.212 54.000 0.028 0.000 0.839 290 D CB 2.152 42.978 40.800 0.043 0.000 1.283 290 D HN -0.102 nan 8.370 nan 0.000 0.477 291 Q N 1.148 120.964 119.800 0.025 0.000 2.152 291 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 291 Q C 0.473 176.593 176.000 0.200 0.000 0.985 291 Q CA 1.854 57.675 55.803 0.030 0.000 0.863 291 Q CB 0.147 28.916 28.738 0.051 0.000 0.904 291 Q HN 0.470 nan 8.270 nan 0.000 0.422 292 D N -0.743 119.772 120.400 0.191 0.000 2.144 292 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 292 D C 1.863 178.273 176.300 0.185 0.000 0.984 292 D CA 1.277 55.403 54.000 0.211 0.000 0.834 292 D CB -0.089 40.788 40.800 0.128 0.000 0.955 292 D HN 0.123 nan 8.370 nan 0.000 0.465 293 S N -0.395 115.389 115.700 0.140 0.000 2.371 293 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 293 S C 1.652 176.313 174.600 0.102 0.000 1.029 293 S CA 0.138 58.405 58.200 0.110 0.000 0.978 293 S CB -0.282 62.973 63.200 0.092 0.000 0.833 293 S HN 0.301 nan 8.310 nan 0.000 0.466 294 F N 1.451 121.363 119.950 -0.063 0.000 2.095 294 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 294 F C 1.917 177.618 175.800 -0.165 0.000 1.104 294 F CA 1.494 59.391 58.000 -0.172 0.000 1.232 294 F CB -0.380 38.430 39.000 -0.316 0.000 0.987 294 F HN 0.152 nan 8.300 nan 0.000 0.475 295 Y N 0.854 121.253 120.300 0.166 0.000 2.373 295 Y HA -0.160 4.390 4.550 0.000 0.000 0.293 295 Y C 2.339 178.215 175.900 -0.039 0.000 1.129 295 Y CA 1.266 59.395 58.100 0.048 0.000 1.226 295 Y CB -0.933 37.600 38.460 0.121 0.000 1.000 295 Y HN 0.128 nan 8.280 nan 0.000 0.549 296 D N -0.708 119.774 120.400 0.136 0.000 2.178 296 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 296 D C 2.245 178.560 176.300 0.025 0.000 0.980 296 D CA 1.245 55.296 54.000 0.084 0.000 0.842 296 D CB -0.095 40.757 40.800 0.087 0.000 0.948 296 D HN 0.203 nan 8.370 nan 0.000 0.472 297 V N 1.166 121.024 119.914 -0.093 0.000 2.331 297 V HA -0.167 3.953 4.120 -0.000 0.000 0.242 297 V C 2.794 178.671 176.094 -0.361 0.000 1.034 297 V CA 1.978 64.111 62.300 -0.279 0.000 1.027 297 V CB -0.779 30.760 31.823 -0.474 0.000 0.667 297 V HN 0.315 nan 8.190 nan 0.000 0.457 298 T N -1.760 112.566 114.554 -0.380 0.000 2.759 298 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 298 T C 1.528 176.189 174.700 -0.065 0.000 1.042 298 T CA 1.839 63.778 62.100 -0.268 0.000 1.140 298 T CB -0.504 68.138 68.868 -0.378 0.000 0.864 298 T HN 0.376 nan 8.240 nan 0.000 0.455 299 D N 2.034 122.437 120.400 0.005 0.000 2.117 299 D HA 0.069 4.709 4.640 -0.000 0.000 0.197 299 D C 2.529 178.846 176.300 0.028 0.000 0.987 299 D CA 1.492 55.516 54.000 0.040 0.000 0.829 299 D CB -0.787 40.046 40.800 0.054 0.000 0.961 299 D HN 0.574 nan 8.370 nan 0.000 0.460 300 A N 0.484 123.318 122.820 0.023 0.000 1.940 300 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 300 A C 2.365 179.985 177.584 0.060 0.000 1.176 300 A CA 0.996 53.080 52.037 0.077 0.000 0.631 300 A CB -0.742 18.374 19.000 0.193 0.000 0.814 300 A HN 0.218 nan 8.150 nan 0.000 0.446 301 L N -1.002 120.202 121.223 -0.032 0.000 2.056 301 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 301 L C 2.568 179.454 176.870 0.027 0.000 1.078 301 L CA 1.498 56.325 54.840 -0.021 0.000 0.749 301 L CB -0.580 41.413 42.059 -0.109 0.000 0.901 301 L HN 0.442 nan 8.230 nan 0.000 0.433 302 E N -0.015 120.208 120.200 0.038 0.000 2.118 302 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 302 E C 2.330 178.958 176.600 0.047 0.000 0.992 302 E CA 1.424 57.857 56.400 0.055 0.000 0.804 302 E CB -0.141 29.596 29.700 0.062 0.000 0.741 302 E HN 0.608 nan 8.360 nan 0.000 0.458 303 Q N 0.647 120.475 119.800 0.046 0.000 2.515 303 Q HA -0.079 4.261 4.340 -0.000 0.000 0.212 303 Q C 1.338 177.367 176.000 0.049 0.000 0.970 303 Q CA 0.975 56.805 55.803 0.045 0.000 0.941 303 Q CB -0.340 28.426 28.738 0.047 0.000 0.998 303 Q HN 0.347 nan 8.270 nan 0.000 0.518 304 Q N -2.029 117.803 119.800 0.053 0.000 2.149 304 Q HA 0.403 4.743 4.340 -0.000 0.000 0.221 304 Q C 0.822 176.849 176.000 0.044 0.000 0.807 304 Q CA 0.155 55.991 55.803 0.055 0.000 1.000 304 Q CB 1.141 29.926 28.738 0.078 0.000 1.157 304 Q HN 0.738 nan 8.270 nan 0.000 0.487 305 G N 0.839 109.662 108.800 0.038 0.000 2.179 305 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 305 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 305 G C 0.649 175.567 174.900 0.030 0.000 0.990 305 G CA 0.386 45.505 45.100 0.032 0.000 0.646 305 G HN 0.243 nan 8.290 nan 0.000 0.517 306 M N 1.201 120.816 119.600 0.025 0.000 2.088 306 M HA -0.021 4.458 4.480 -0.000 0.000 0.256 306 M C 2.114 178.438 176.300 0.039 0.000 1.071 306 M CA 3.118 58.418 55.300 0.000 0.000 1.097 306 M CB -0.580 32.009 32.600 -0.018 0.000 1.315 306 M HN 0.484 nan 8.290 nan 0.000 0.406 307 E N -0.892 119.356 120.200 0.079 0.000 2.097 307 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 307 E C 1.784 178.423 176.600 0.066 0.000 1.000 307 E CA 1.667 58.125 56.400 0.096 0.000 0.804 307 E CB -0.264 29.486 29.700 0.084 0.000 0.740 307 E HN 0.630 nan 8.360 nan 0.000 0.454 308 A N 0.644 123.490 122.820 0.043 0.000 1.930 308 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 308 A C 2.192 179.787 177.584 0.018 0.000 1.175 308 A CA 0.955 53.007 52.037 0.025 0.000 0.627 308 A CB -0.495 18.515 19.000 0.015 0.000 0.815 308 A HN 0.313 nan 8.150 nan 0.000 0.443 309 L N -0.568 120.673 121.223 0.029 0.000 2.093 309 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 309 L C 2.443 179.390 176.870 0.128 0.000 1.085 309 L CA 0.819 55.691 54.840 0.053 0.000 0.755 309 L CB -0.429 41.681 42.059 0.085 0.000 0.904 309 L HN 0.239 nan 8.230 nan 0.000 0.435 310 V N -0.375 119.595 119.914 0.094 0.000 2.453 310 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 310 V C 2.429 178.583 176.094 0.100 0.000 1.048 310 V CA 1.705 64.071 62.300 0.109 0.000 1.049 310 V CB -0.411 31.475 31.823 0.105 0.000 0.672 310 V HN 0.522 nan 8.190 nan 0.000 0.457 311 Q N 0.402 120.242 119.800 0.067 0.000 2.020 311 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 311 Q C 2.449 178.461 176.000 0.019 0.000 0.982 311 Q CA 2.172 58.001 55.803 0.044 0.000 0.838 311 Q CB -0.146 28.610 28.738 0.030 0.000 0.899 311 Q HN 0.578 nan 8.270 nan 0.000 0.423 312 R N -0.656 119.831 120.500 -0.022 0.000 2.103 312 R HA -0.213 4.126 4.340 -0.000 0.000 0.234 312 R C 2.372 178.614 176.300 -0.098 0.000 1.132 312 R CA 2.070 58.111 56.100 -0.098 0.000 0.925 312 R CB -0.427 29.750 30.300 -0.205 0.000 0.842 312 R HN 0.492 nan 8.270 nan 0.000 0.430 313 H N 0.241 119.310 119.070 -0.003 0.000 2.352 313 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 313 H C 2.156 177.484 175.328 -0.000 0.000 1.097 313 H CA 1.763 57.808 56.048 -0.006 0.000 1.311 313 H CB -0.129 29.624 29.762 -0.014 0.000 1.377 313 H HN 0.287 nan 8.280 nan 0.000 0.504 314 L N -0.241 121.060 121.223 0.129 0.000 2.395 314 L HA 0.016 4.356 4.340 -0.000 0.000 0.218 314 L C 2.447 179.345 176.870 0.047 0.000 1.130 314 L CA 0.653 55.540 54.840 0.078 0.000 0.826 314 L CB -0.043 42.060 42.059 0.073 0.000 0.941 314 L HN 0.226 nan 8.230 nan 0.000 0.451 315 G N -1.333 107.487 108.800 0.033 0.000 2.939 315 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.210 315 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.210 315 G C 0.569 175.474 174.900 0.009 0.000 1.160 315 G CA -0.014 45.095 45.100 0.016 0.000 0.770 315 G HN 0.142 nan 8.290 nan 0.000 0.543 316 T N 1.880 116.442 114.554 0.013 0.000 2.743 316 T HA 0.575 4.924 4.350 -0.000 0.000 0.293 316 T C 0.431 175.143 174.700 0.021 0.000 0.945 316 T CA -0.214 61.892 62.100 0.010 0.000 1.030 316 T CB 1.471 70.344 68.868 0.007 0.000 0.912 316 T HN 0.298 nan 8.240 nan 0.000 0.483 317 A N 2.451 125.279 122.820 0.013 0.000 2.425 317 A HA 0.599 4.918 4.320 -0.000 0.000 0.249 317 A C 1.481 179.074 177.584 0.014 0.000 1.084 317 A CA 0.179 52.224 52.037 0.013 0.000 0.781 317 A CB -0.445 18.560 19.000 0.008 0.000 1.019 317 A HN 1.489 nan 8.150 nan 0.000 0.490 318 G N 1.804 110.612 108.800 0.014 0.000 2.157 318 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 318 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 318 G C 0.454 175.365 174.900 0.018 0.000 0.979 318 G CA 0.412 45.520 45.100 0.013 0.000 0.650 318 G HN 1.123 nan 8.290 nan 0.000 0.529 319 T N 1.277 115.848 114.554 0.029 0.000 2.932 319 T HA 0.289 4.639 4.350 -0.000 0.000 0.312 319 T C 0.485 175.192 174.700 0.013 0.000 1.071 319 T CA 0.370 62.494 62.100 0.041 0.000 1.128 319 T CB 0.933 69.843 68.868 0.071 0.000 0.984 319 T HN 0.348 nan 8.240 nan 0.000 0.549 320 D N 2.169 122.568 120.400 -0.002 0.000 2.570 320 D HA -0.074 4.566 4.640 -0.000 0.000 0.243 320 D C 1.343 177.626 176.300 -0.029 0.000 1.171 320 D CA -0.056 53.929 54.000 -0.025 0.000 0.879 320 D CB 0.713 41.483 40.800 -0.050 0.000 1.143 320 D HN 0.226 nan 8.370 nan 0.000 0.511 321 V N 4.607 124.507 119.914 -0.023 0.000 2.278 321 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 321 V C 1.956 178.033 176.094 -0.028 0.000 1.062 321 V CA 1.960 64.248 62.300 -0.020 0.000 1.038 321 V CB -0.324 31.490 31.823 -0.016 0.000 0.646 321 V HN 0.620 nan 8.190 nan 0.000 0.447 322 D N -0.493 119.881 120.400 -0.043 0.000 2.219 322 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 322 D C 1.967 178.229 176.300 -0.063 0.000 0.970 322 D CA 0.947 54.916 54.000 -0.052 0.000 0.851 322 D CB -0.062 40.696 40.800 -0.070 0.000 0.943 322 D HN 0.398 nan 8.370 nan 0.000 0.488 323 L N 1.135 122.311 121.223 -0.078 0.000 2.072 323 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 323 L C 2.284 179.112 176.870 -0.070 0.000 1.079 323 L CA 1.465 56.244 54.840 -0.101 0.000 0.752 323 L CB -0.428 41.546 42.059 -0.142 0.000 0.906 323 L HN -0.207 nan 8.230 nan 0.000 0.436 324 R N -1.140 119.337 120.500 -0.039 0.000 2.081 324 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 324 R C 2.028 178.328 176.300 0.000 0.000 1.131 324 R CA 1.987 58.082 56.100 -0.009 0.000 0.960 324 R CB -0.407 29.896 30.300 0.004 0.000 0.856 324 R HN 0.422 nan 8.270 nan 0.000 0.436 325 T N 1.021 115.571 114.554 -0.006 0.000 2.684 325 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 325 T C 1.714 176.423 174.700 0.015 0.000 1.036 325 T CA 1.310 63.413 62.100 0.004 0.000 1.148 325 T CB -0.159 68.707 68.868 -0.003 0.000 0.863 325 T HN 0.283 nan 8.240 nan 0.000 0.436 326 Q N 0.670 120.472 119.800 0.003 0.000 2.084 326 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 326 Q C 2.523 178.553 176.000 0.050 0.000 0.978 326 Q CA 1.069 56.884 55.803 0.019 0.000 0.844 326 Q CB -0.720 28.012 28.738 -0.011 0.000 0.898 326 Q HN 0.499 nan 8.270 nan 0.000 0.426 327 L N -0.288 120.949 121.223 0.023 0.000 2.046 327 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 327 L C 2.430 179.371 176.870 0.118 0.000 1.077 327 L CA 0.707 55.581 54.840 0.057 0.000 0.747 327 L CB -0.540 41.531 42.059 0.019 0.000 0.896 327 L HN 0.015 nan 8.230 nan 0.000 0.432 328 V N 0.072 120.032 119.914 0.076 0.000 2.343 328 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 328 V C 2.394 178.533 176.094 0.076 0.000 1.051 328 V CA 1.637 63.978 62.300 0.069 0.000 1.036 328 V CB -0.356 31.492 31.823 0.042 0.000 0.654 328 V HN 0.336 nan 8.190 nan 0.000 0.451 329 L N -1.355 119.913 121.223 0.076 0.000 2.046 329 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 329 L C 2.473 179.400 176.870 0.095 0.000 1.077 329 L CA 2.109 56.990 54.840 0.069 0.000 0.747 329 L CB -0.740 41.358 42.059 0.065 0.000 0.896 329 L HN 0.404 nan 8.230 nan 0.000 0.432 330 Y N 0.963 121.273 120.300 0.016 0.000 2.097 330 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 330 Y C 2.677 178.599 175.900 0.037 0.000 1.152 330 Y CA 2.146 60.257 58.100 0.020 0.000 1.136 330 Y CB -0.202 38.256 38.460 -0.004 0.000 0.975 330 Y HN 0.170 nan 8.280 nan 0.000 0.498 331 E N -0.301 119.981 120.200 0.136 0.000 2.085 331 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 331 E C 2.001 178.586 176.600 -0.024 0.000 0.994 331 E CA 1.463 57.891 56.400 0.048 0.000 0.801 331 E CB -0.319 29.448 29.700 0.111 0.000 0.743 331 E HN 0.536 nan 8.360 nan 0.000 0.453 332 N N -0.093 118.604 118.700 -0.004 0.000 2.188 332 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 332 N C 1.517 176.995 175.510 -0.054 0.000 1.018 332 N CA 1.360 54.398 53.050 -0.020 0.000 0.858 332 N CB -0.137 38.346 38.487 -0.006 0.000 0.989 332 N HN 0.196 nan 8.380 nan 0.000 0.426 333 A N -0.207 122.574 122.820 -0.065 0.000 2.019 333 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 333 A C 1.964 179.491 177.584 -0.094 0.000 1.164 333 A CA 0.824 52.814 52.037 -0.078 0.000 0.644 333 A CB -0.533 18.468 19.000 0.002 0.000 0.805 333 A HN 0.332 nan 8.150 nan 0.000 0.449 334 L N -0.423 120.752 121.223 -0.081 0.000 2.131 334 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 334 L C 2.192 179.051 176.870 -0.019 0.000 1.087 334 L CA 1.753 56.582 54.840 -0.019 0.000 0.767 334 L CB -0.489 41.507 42.059 -0.105 0.000 0.917 334 L HN 0.310 nan 8.230 nan 0.000 0.441 335 K N -0.934 119.445 120.400 -0.035 0.000 2.148 335 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 335 K C 1.969 178.544 176.600 -0.043 0.000 1.050 335 K CA 0.939 57.214 56.287 -0.019 0.000 0.942 335 K CB -0.094 32.398 32.500 -0.014 0.000 0.724 335 K HN 0.287 nan 8.250 nan 0.000 0.446 336 L N 0.816 121.987 121.223 -0.087 0.000 2.109 336 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 336 L C 2.160 178.946 176.870 -0.139 0.000 1.086 336 L CA 0.875 55.649 54.840 -0.110 0.000 0.760 336 L CB -0.272 41.703 42.059 -0.139 0.000 0.910 336 L HN 0.123 nan 8.230 nan 0.000 0.437 337 E N 0.103 120.175 120.200 -0.213 0.000 2.107 337 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 337 E C 1.717 178.333 176.600 0.027 0.000 0.982 337 E CA 0.897 57.161 56.400 -0.226 0.000 0.809 337 E CB -0.192 29.149 29.700 -0.597 0.000 0.756 337 E HN 0.435 nan 8.360 nan 0.000 0.459 338 D N 0.213 120.663 120.400 0.083 0.000 2.178 338 D HA 0.007 4.647 4.640 -0.000 0.000 0.202 338 D C 1.208 177.537 176.300 0.047 0.000 0.974 338 D CA 1.250 55.321 54.000 0.118 0.000 0.841 338 D CB -0.021 40.840 40.800 0.101 0.000 0.953 338 D HN 0.213 nan 8.370 nan 0.000 0.478 339 G N 0.000 108.808 108.800 0.013 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925