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 1sv6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTKHTLEQLA ADLRRAAEQG EAIAPLRDLI GIDNAEAAYA IQHINVQHDV DATA SEQUENCE AQGRRVVGRK VGLTHPKVQQ QLGVDQPDFG TLFADMCYGD NEIIPFSRVL DATA SEQUENCE QPRIEAEIAL VLNRDLPATD ITFDELYNAI EWVLPALEVV GSRIRDWSIQ DATA SEQUENCE FVDTVADNAS CGVYVIGGPA QRPAGLDLKN CAMKMTRNNE EVSSGRGSEC DATA SEQUENCE LGHPLNAAVW LARKMASLGE PLRTGDIILT GALGPMVAVN AGDRFEAHIE DATA SEQUENCE GIGSVAATFS S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N -1.017 113.527 114.554 -0.018 0.000 2.538 2 T HA 0.631 4.981 4.350 -0.000 0.000 0.237 2 T C 0.114 174.772 174.700 -0.070 0.000 0.818 2 T CA -0.196 61.881 62.100 -0.038 0.000 1.193 2 T CB 1.254 70.106 68.868 -0.027 0.000 1.497 2 T HN 0.696 nan 8.240 nan 0.000 0.503 3 K N -0.234 120.080 120.400 -0.144 0.000 2.118 3 K HA 0.297 4.617 4.320 -0.000 0.000 0.214 3 K C 2.261 178.740 176.600 -0.203 0.000 1.023 3 K CA 0.986 57.131 56.287 -0.237 0.000 0.948 3 K CB -1.017 31.219 32.500 -0.441 0.000 0.851 3 K HN 0.650 nan 8.250 nan 0.000 0.455 4 H N 0.955 120.030 119.070 0.009 0.000 2.539 4 H HA -0.089 4.467 4.556 -0.000 0.000 0.292 4 H C 1.499 176.830 175.328 0.004 0.000 1.069 4 H CA 1.419 57.471 56.048 0.007 0.000 1.244 4 H CB -0.713 29.052 29.762 0.005 0.000 1.365 4 H HN 0.298 nan 8.280 nan 0.000 0.575 5 T N 1.779 116.370 114.554 0.061 0.000 2.635 5 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 5 T C 2.186 176.907 174.700 0.034 0.000 1.058 5 T CA 1.493 63.616 62.100 0.039 0.000 1.162 5 T CB -0.172 68.703 68.868 0.011 0.000 0.859 5 T HN 0.141 nan 8.240 nan 0.000 0.449 6 L N 1.512 122.754 121.223 0.032 0.000 1.961 6 L HA -0.068 4.271 4.340 -0.000 0.000 0.209 6 L C 2.896 179.786 176.870 0.034 0.000 1.075 6 L CA 1.886 56.743 54.840 0.028 0.000 0.749 6 L CB -1.764 40.315 42.059 0.034 0.000 0.890 6 L HN 0.475 nan 8.230 nan 0.000 0.433 7 E N 0.344 120.578 120.200 0.057 0.000 2.187 7 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 7 E C 1.870 178.486 176.600 0.027 0.000 1.004 7 E CA 1.575 58.007 56.400 0.054 0.000 0.813 7 E CB -0.609 29.145 29.700 0.091 0.000 0.736 7 E HN 0.622 nan 8.360 nan 0.000 0.468 8 Q N 0.163 119.987 119.800 0.040 0.000 2.123 8 Q HA 0.081 4.420 4.340 -0.000 0.000 0.199 8 Q C 2.584 178.578 176.000 -0.010 0.000 0.966 8 Q CA 0.875 56.687 55.803 0.015 0.000 0.845 8 Q CB 0.023 28.784 28.738 0.038 0.000 0.907 8 Q HN 0.312 nan 8.270 nan 0.000 0.439 9 L N -0.144 121.074 121.223 -0.008 0.000 2.109 9 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 9 L C 2.457 179.301 176.870 -0.044 0.000 1.086 9 L CA 0.738 55.563 54.840 -0.026 0.000 0.760 9 L CB -0.489 41.556 42.059 -0.023 0.000 0.910 9 L HN 0.188 nan 8.230 nan 0.000 0.437 10 A N 0.230 123.027 122.820 -0.039 0.000 1.933 10 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 10 A C 2.517 180.044 177.584 -0.095 0.000 1.175 10 A CA 1.755 53.757 52.037 -0.058 0.000 0.628 10 A CB -0.628 18.351 19.000 -0.035 0.000 0.814 10 A HN 0.399 nan 8.150 nan 0.000 0.444 11 A N -0.055 122.710 122.820 -0.092 0.000 1.933 11 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 11 A C 1.776 179.301 177.584 -0.098 0.000 1.175 11 A CA 1.794 53.759 52.037 -0.119 0.000 0.628 11 A CB -0.535 18.413 19.000 -0.086 0.000 0.814 11 A HN 0.469 nan 8.150 nan 0.000 0.444 12 D N 0.119 120.476 120.400 -0.073 0.000 2.092 12 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 12 D C 1.900 178.154 176.300 -0.078 0.000 0.994 12 D CA 0.954 54.915 54.000 -0.066 0.000 0.828 12 D CB -0.307 40.460 40.800 -0.054 0.000 0.963 12 D HN 0.218 nan 8.370 nan 0.000 0.450 13 L N 1.018 122.190 121.223 -0.086 0.000 2.042 13 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 13 L C 2.449 179.262 176.870 -0.095 0.000 1.076 13 L CA 1.353 56.137 54.840 -0.094 0.000 0.749 13 L CB -0.958 41.043 42.059 -0.097 0.000 0.893 13 L HN 0.078 nan 8.230 nan 0.000 0.432 14 R N -0.574 119.859 120.500 -0.112 0.000 2.082 14 R HA -0.205 4.134 4.340 -0.000 0.000 0.234 14 R C 2.311 178.555 176.300 -0.094 0.000 1.136 14 R CA 1.699 57.724 56.100 -0.125 0.000 0.935 14 R CB -0.403 29.771 30.300 -0.210 0.000 0.842 14 R HN 0.289 nan 8.270 nan 0.000 0.430 15 R N 0.606 121.053 120.500 -0.088 0.000 2.091 15 R HA -0.151 4.188 4.340 -0.000 0.000 0.238 15 R C 2.167 178.433 176.300 -0.058 0.000 1.136 15 R CA 1.619 57.681 56.100 -0.064 0.000 0.959 15 R CB -0.289 29.977 30.300 -0.057 0.000 0.856 15 R HN 0.253 nan 8.270 nan 0.000 0.437 16 A N 0.702 123.483 122.820 -0.066 0.000 1.908 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 16 A C 2.363 179.908 177.584 -0.065 0.000 1.181 16 A CA 1.933 53.930 52.037 -0.066 0.000 0.627 16 A CB -0.815 18.137 19.000 -0.081 0.000 0.818 16 A HN 0.579 nan 8.150 nan 0.000 0.445 17 A N -0.302 122.477 122.820 -0.068 0.000 1.872 17 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 17 A C 1.907 179.464 177.584 -0.045 0.000 1.187 17 A CA 1.497 53.498 52.037 -0.060 0.000 0.614 17 A CB -0.575 18.391 19.000 -0.057 0.000 0.826 17 A HN 0.625 nan 8.150 nan 0.000 0.442 18 E N -0.272 119.902 120.200 -0.043 0.000 2.058 18 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 18 E C 2.009 178.593 176.600 -0.026 0.000 0.997 18 E CA 1.535 57.915 56.400 -0.032 0.000 0.801 18 E CB -0.210 29.471 29.700 -0.031 0.000 0.746 18 E HN 0.709 nan 8.360 nan 0.000 0.450 19 Q N -0.550 119.232 119.800 -0.030 0.000 2.403 19 Q HA 0.070 4.410 4.340 -0.000 0.000 0.203 19 Q C 0.620 176.606 176.000 -0.024 0.000 0.932 19 Q CA 0.296 56.085 55.803 -0.024 0.000 0.945 19 Q CB 0.717 29.440 28.738 -0.024 0.000 1.045 19 Q HN 0.394 nan 8.270 nan 0.000 0.511 20 G N 2.048 110.828 108.800 -0.033 0.000 2.323 20 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 20 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 20 G C -0.541 174.338 174.900 -0.035 0.000 1.040 20 G CA 0.372 45.449 45.100 -0.038 0.000 0.942 20 G HN 0.369 nan 8.290 nan 0.000 0.506 21 E N -0.037 120.138 120.200 -0.041 0.000 2.235 21 E HA 0.560 4.909 4.350 -0.000 0.000 0.252 21 E C 0.541 177.110 176.600 -0.051 0.000 0.886 21 E CA -0.291 56.087 56.400 -0.037 0.000 0.767 21 E CB 1.437 31.121 29.700 -0.028 0.000 1.205 21 E HN 0.624 nan 8.360 nan 0.000 0.421 22 A N 3.996 126.782 122.820 -0.056 0.000 2.507 22 A HA 0.376 4.696 4.320 -0.000 0.000 0.235 22 A C 0.383 177.931 177.584 -0.060 0.000 1.070 22 A CA 0.022 52.015 52.037 -0.075 0.000 0.768 22 A CB 0.012 18.965 19.000 -0.079 0.000 1.011 22 A HN 0.697 nan 8.150 nan 0.000 0.502 23 I N -1.815 118.713 120.570 -0.070 0.000 3.170 23 I HA 0.830 5.000 4.170 -0.000 0.000 0.312 23 I C 0.317 176.401 176.117 -0.055 0.000 1.085 23 I CA -1.275 59.992 61.300 -0.055 0.000 0.999 23 I CB 1.806 39.772 38.000 -0.057 0.000 1.233 23 I HN 0.692 nan 8.210 nan 0.000 0.467 24 A N 2.422 125.217 122.820 -0.041 0.000 2.386 24 A HA 0.534 4.854 4.320 -0.000 0.000 0.248 24 A C -2.250 175.308 177.584 -0.044 0.000 1.082 24 A CA -1.148 50.868 52.037 -0.035 0.000 0.789 24 A CB -0.867 18.119 19.000 -0.023 0.000 1.025 24 A HN 0.662 nan 8.150 nan 0.000 0.490 25 P HA -0.005 nan 4.420 nan 0.000 0.266 25 P C 0.368 177.645 177.300 -0.038 0.000 1.193 25 P CA -0.146 62.928 63.100 -0.043 0.000 0.770 25 P CB 0.432 32.116 31.700 -0.027 0.000 0.836 26 L N 2.883 124.078 121.223 -0.048 0.000 2.270 26 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 26 L C 2.781 179.636 176.870 -0.025 0.000 1.104 26 L CA 1.323 56.139 54.840 -0.040 0.000 0.804 26 L CB -1.548 40.478 42.059 -0.056 0.000 0.937 26 L HN 0.533 nan 8.230 nan 0.000 0.450 27 R N 0.479 120.966 120.500 -0.022 0.000 2.196 27 R HA -0.263 4.077 4.340 -0.000 0.000 0.259 27 R C 1.378 177.680 176.300 0.004 0.000 1.154 27 R CA 2.261 58.359 56.100 -0.003 0.000 0.976 27 R CB -0.879 29.425 30.300 0.008 0.000 0.888 27 R HN 0.318 nan 8.270 nan 0.000 0.453 28 D N 0.510 120.910 120.400 -0.000 0.000 2.183 28 D HA -0.041 4.598 4.640 -0.000 0.000 0.203 28 D C 1.766 178.067 176.300 0.001 0.000 0.969 28 D CA 1.025 55.026 54.000 0.002 0.000 0.842 28 D CB 0.039 40.839 40.800 0.001 0.000 0.957 28 D HN 0.257 nan 8.370 nan 0.000 0.484 29 L N 0.432 121.653 121.223 -0.003 0.000 2.554 29 L HA 0.087 4.426 4.340 -0.000 0.000 0.226 29 L C 2.090 178.961 176.870 0.001 0.000 1.137 29 L CA 0.649 55.488 54.840 -0.002 0.000 0.863 29 L CB -0.249 41.807 42.059 -0.006 0.000 0.985 29 L HN 0.142 nan 8.230 nan 0.000 0.451 30 I N -5.138 115.433 120.570 0.002 0.000 4.730 30 I HA 0.635 4.804 4.170 -0.000 0.000 0.332 30 I C 0.551 176.678 176.117 0.016 0.000 1.299 30 I CA -0.003 61.302 61.300 0.007 0.000 1.294 30 I CB 0.844 38.847 38.000 0.004 0.000 1.317 30 I HN 0.033 nan 8.210 nan 0.000 0.457 31 G N 2.979 111.789 108.800 0.017 0.000 3.448 31 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.685 31 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.685 31 G C -0.125 174.798 174.900 0.038 0.000 1.151 31 G CA -0.122 44.994 45.100 0.026 0.000 1.023 31 G HN 0.269 nan 8.290 nan 0.000 0.499 32 I N 1.043 121.636 120.570 0.038 0.000 2.597 32 I HA -0.124 4.046 4.170 -0.000 0.000 0.262 32 I C 2.056 178.219 176.117 0.076 0.000 1.194 32 I CA 2.568 63.901 61.300 0.055 0.000 1.437 32 I CB 0.007 38.033 38.000 0.044 0.000 1.096 32 I HN 0.680 nan 8.210 nan 0.000 0.451 33 D N -1.233 119.204 120.400 0.061 0.000 2.366 33 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 33 D C 0.851 177.203 176.300 0.087 0.000 1.022 33 D CA -0.023 54.015 54.000 0.063 0.000 0.868 33 D CB -0.831 39.993 40.800 0.040 0.000 0.953 33 D HN 0.275 nan 8.370 nan 0.000 0.514 34 N N 1.135 119.884 118.700 0.082 0.000 3.193 34 N HA 0.132 4.872 4.740 -0.000 0.000 0.312 34 N C 1.071 176.654 175.510 0.121 0.000 1.261 34 N CA 0.138 53.239 53.050 0.085 0.000 1.208 34 N CB 0.288 38.808 38.487 0.055 0.000 1.471 34 N HN 0.206 nan 8.380 nan 0.000 0.548 35 A N 1.171 124.106 122.820 0.193 0.000 1.908 35 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 35 A C 2.013 179.752 177.584 0.259 0.000 1.181 35 A CA 1.688 53.904 52.037 0.299 0.000 0.627 35 A CB -0.515 18.764 19.000 0.464 0.000 0.818 35 A HN 0.693 nan 8.150 nan 0.000 0.445 36 E N -0.067 120.261 120.200 0.213 0.000 2.130 36 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 36 E C 1.966 178.649 176.600 0.138 0.000 0.998 36 E CA 1.498 58.007 56.400 0.180 0.000 0.806 36 E CB -0.300 29.468 29.700 0.113 0.000 0.738 36 E HN 0.555 nan 8.360 nan 0.000 0.459 37 A N 0.896 123.770 122.820 0.091 0.000 1.897 37 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 37 A C 2.416 180.014 177.584 0.024 0.000 1.181 37 A CA 1.412 53.481 52.037 0.053 0.000 0.620 37 A CB -0.761 18.259 19.000 0.033 0.000 0.821 37 A HN 0.430 nan 8.150 nan 0.000 0.443 38 A N -0.956 121.854 122.820 -0.016 0.000 1.873 38 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 38 A C 2.103 179.577 177.584 -0.184 0.000 1.193 38 A CA 1.741 53.688 52.037 -0.150 0.000 0.629 38 A CB -1.033 17.801 19.000 -0.277 0.000 0.826 38 A HN 0.607 nan 8.150 nan 0.000 0.447 39 Y N -0.264 120.002 120.300 -0.056 0.000 2.274 39 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 39 Y C 2.860 178.768 175.900 0.014 0.000 1.145 39 Y CA 0.843 58.908 58.100 -0.059 0.000 1.203 39 Y CB -0.193 38.259 38.460 -0.013 0.000 0.984 39 Y HN 0.377 nan 8.280 nan 0.000 0.533 40 A N 0.188 123.105 122.820 0.162 0.000 1.898 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 40 A C 2.165 179.826 177.584 0.128 0.000 1.181 40 A CA 1.588 53.705 52.037 0.133 0.000 0.620 40 A CB -0.901 18.151 19.000 0.085 0.000 0.819 40 A HN 0.485 nan 8.150 nan 0.000 0.442 41 I N -0.581 120.023 120.570 0.056 0.000 2.226 41 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 41 I C 2.830 178.962 176.117 0.025 0.000 1.100 41 I CA 1.831 63.145 61.300 0.022 0.000 1.374 41 I CB -0.388 37.592 38.000 -0.033 0.000 1.057 41 I HN 0.561 nan 8.210 nan 0.000 0.413 42 Q N 0.450 120.252 119.800 0.002 0.000 2.084 42 Q HA -0.312 4.028 4.340 -0.000 0.000 0.202 42 Q C 2.227 178.288 176.000 0.102 0.000 0.978 42 Q CA 2.005 57.811 55.803 0.004 0.000 0.844 42 Q CB -0.175 28.516 28.738 -0.078 0.000 0.898 42 Q HN 0.550 nan 8.270 nan 0.000 0.426 43 H N 0.138 119.257 119.070 0.081 0.000 2.353 43 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 43 H C 1.837 177.229 175.328 0.106 0.000 1.090 43 H CA 2.002 58.120 56.048 0.117 0.000 1.327 43 H CB -0.020 29.816 29.762 0.124 0.000 1.383 43 H HN 0.278 nan 8.280 nan 0.000 0.508 44 I N 0.844 121.502 120.570 0.146 0.000 2.194 44 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 44 I C 1.680 177.830 176.117 0.055 0.000 1.093 44 I CA 1.248 62.604 61.300 0.093 0.000 1.355 44 I CB -1.017 37.034 38.000 0.084 0.000 1.046 44 I HN 0.434 nan 8.210 nan 0.000 0.413 45 N N 0.517 119.244 118.700 0.044 0.000 2.250 45 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 45 N C 2.074 177.660 175.510 0.126 0.000 1.017 45 N CA 0.766 53.848 53.050 0.054 0.000 0.866 45 N CB -0.224 38.273 38.487 0.018 0.000 0.985 45 N HN 0.167 nan 8.380 nan 0.000 0.429 46 V N 1.449 121.433 119.914 0.118 0.000 2.261 46 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 46 V C 2.449 178.615 176.094 0.119 0.000 1.047 46 V CA 1.530 63.967 62.300 0.229 0.000 1.015 46 V CB -0.534 31.354 31.823 0.109 0.000 0.642 46 V HN 0.172 nan 8.190 nan 0.000 0.446 47 Q N -0.441 119.329 119.800 -0.051 0.000 2.096 47 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 47 Q C 2.284 178.304 176.000 0.033 0.000 0.993 47 Q CA 2.276 58.052 55.803 -0.046 0.000 0.862 47 Q CB -0.696 27.991 28.738 -0.086 0.000 0.915 47 Q HN 0.786 nan 8.270 nan 0.000 0.416 48 H N -0.153 118.902 119.070 -0.025 0.000 2.290 48 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 48 H C 1.151 176.449 175.328 -0.049 0.000 1.087 48 H CA 1.976 58.008 56.048 -0.027 0.000 1.291 48 H CB 0.118 29.865 29.762 -0.025 0.000 1.369 48 H HN 0.255 nan 8.280 nan 0.000 0.492 49 D N 0.136 120.589 120.400 0.089 0.000 2.097 49 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 49 D C 2.599 178.817 176.300 -0.136 0.000 0.989 49 D CA 1.129 55.073 54.000 -0.093 0.000 0.827 49 D CB -0.352 40.269 40.800 -0.298 0.000 0.966 49 D HN 0.197 nan 8.370 nan 0.000 0.456 50 V N 1.185 121.094 119.914 -0.008 0.000 2.332 50 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 50 V C 2.416 178.487 176.094 -0.039 0.000 1.055 50 V CA 1.815 64.132 62.300 0.028 0.000 1.038 50 V CB -0.826 31.049 31.823 0.087 0.000 0.651 50 V HN 0.222 nan 8.190 nan 0.000 0.450 51 A N -1.156 121.619 122.820 -0.075 0.000 2.131 51 A HA -0.237 4.082 4.320 -0.000 0.000 0.220 51 A C 1.980 179.484 177.584 -0.134 0.000 1.158 51 A CA 1.492 53.467 52.037 -0.103 0.000 0.665 51 A CB -0.367 18.551 19.000 -0.136 0.000 0.795 51 A HN 0.678 nan 8.150 nan 0.000 0.460 52 Q N -1.932 117.769 119.800 -0.164 0.000 2.204 52 Q HA 0.316 4.656 4.340 -0.000 0.000 0.209 52 Q C 1.045 176.979 176.000 -0.109 0.000 0.861 52 Q CA 0.318 56.030 55.803 -0.152 0.000 0.971 52 Q CB 0.458 29.082 28.738 -0.190 0.000 1.095 52 Q HN 0.815 nan 8.270 nan 0.000 0.486 53 G N 1.473 110.223 108.800 -0.084 0.000 2.232 53 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.226 53 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.226 53 G C 0.227 175.092 174.900 -0.057 0.000 0.996 53 G CA -0.552 44.512 45.100 -0.060 0.000 0.626 53 G HN 0.235 nan 8.290 nan 0.000 0.509 54 R N 0.683 121.115 120.500 -0.114 0.000 2.570 54 R HA 0.377 4.717 4.340 -0.000 0.000 0.277 54 R C 0.541 176.896 176.300 0.093 0.000 1.039 54 R CA 0.012 56.030 56.100 -0.136 0.000 1.065 54 R CB 0.498 30.442 30.300 -0.594 0.000 0.964 54 R HN 0.360 nan 8.270 nan 0.000 0.428 55 R N 2.649 123.274 120.500 0.209 0.000 2.265 55 R HA 0.198 4.538 4.340 -0.000 0.000 0.328 55 R C -0.869 175.635 176.300 0.340 0.000 0.969 55 R CA -0.531 55.710 56.100 0.234 0.000 0.832 55 R CB 1.107 31.480 30.300 0.122 0.000 1.139 55 R HN 0.337 nan 8.270 nan 0.000 0.457 56 V N 6.269 126.324 119.914 0.235 0.000 2.521 56 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 56 V C 1.149 177.251 176.094 0.014 0.000 1.034 56 V CA 0.143 62.440 62.300 -0.004 0.000 1.045 56 V CB 1.286 33.066 31.823 -0.072 0.000 0.974 56 V HN 0.804 nan 8.190 nan 0.000 0.480 57 V N 1.697 121.607 119.914 -0.006 0.000 3.556 57 V HA 0.813 4.933 4.120 -0.000 0.000 0.287 57 V C 0.673 176.760 176.094 -0.011 0.000 1.422 57 V CA 0.782 63.099 62.300 0.027 0.000 1.038 57 V CB -0.065 31.812 31.823 0.091 0.000 0.850 57 V HN 1.104 nan 8.190 nan 0.000 0.437 58 G N 0.198 108.961 108.800 -0.060 0.000 2.323 58 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 58 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 58 G C -1.672 173.174 174.900 -0.090 0.000 1.278 58 G CA -0.870 44.186 45.100 -0.073 0.000 0.860 58 G HN 0.230 nan 8.290 nan 0.000 0.504 59 R N -0.301 120.158 120.500 -0.068 0.000 2.930 59 R HA 0.768 5.107 4.340 -0.000 0.000 0.257 59 R C -0.798 175.503 176.300 0.002 0.000 1.107 59 R CA -0.901 55.195 56.100 -0.007 0.000 0.999 59 R CB 1.831 32.127 30.300 -0.006 0.000 1.209 59 R HN 0.737 nan 8.270 nan 0.000 0.486 60 K N 0.784 121.242 120.400 0.095 0.000 2.468 60 K HA 0.348 4.668 4.320 -0.000 0.000 0.252 60 K C -1.501 175.209 176.600 0.184 0.000 0.932 60 K CA -0.522 55.812 56.287 0.078 0.000 0.794 60 K CB 2.143 34.663 32.500 0.033 0.000 1.241 60 K HN 0.318 nan 8.250 nan 0.000 0.428 61 V N 2.717 122.723 119.914 0.153 0.000 2.398 61 V HA 0.580 4.700 4.120 -0.000 0.000 0.286 61 V C 0.701 176.856 176.094 0.103 0.000 1.026 61 V CA -0.483 61.930 62.300 0.190 0.000 0.868 61 V CB 1.204 33.138 31.823 0.184 0.000 0.982 61 V HN 0.886 nan 8.190 nan 0.000 0.443 62 G N 2.750 111.605 108.800 0.092 0.000 2.667 62 G HA2 0.621 4.581 3.960 -0.000 0.000 0.310 62 G HA3 0.621 4.581 3.960 -0.000 0.000 0.310 62 G C -0.133 174.778 174.900 0.019 0.000 1.259 62 G CA -1.177 43.957 45.100 0.057 0.000 1.019 62 G HN 0.851 nan 8.290 nan 0.000 0.496 63 L N -0.636 120.612 121.223 0.041 0.000 3.660 63 L HA -0.208 4.132 4.340 -0.000 0.000 0.440 63 L C 1.339 178.203 176.870 -0.009 0.000 1.262 63 L CA 0.525 55.389 54.840 0.041 0.000 0.837 63 L CB -2.127 39.982 42.059 0.083 0.000 1.689 63 L HN 0.726 nan 8.230 nan 0.000 0.890 64 T N -3.893 110.667 114.554 0.010 0.000 3.332 64 T HA 0.182 4.532 4.350 -0.000 0.000 0.246 64 T C 0.225 174.954 174.700 0.048 0.000 0.943 64 T CA -0.217 61.875 62.100 -0.012 0.000 0.922 64 T CB -0.008 68.861 68.868 0.001 0.000 1.086 64 T HN 0.443 nan 8.240 nan 0.000 0.590 65 H N 0.176 119.224 119.070 -0.038 0.000 3.042 65 H HA 0.283 4.839 4.556 -0.000 0.000 0.345 65 H C -2.752 172.560 175.328 -0.027 0.000 1.052 65 H CA -1.838 54.195 56.048 -0.025 0.000 1.311 65 H CB 2.723 32.476 29.762 -0.014 0.000 1.810 65 H HN -0.176 nan 8.280 nan 0.000 0.505 66 P HA -0.187 nan 4.420 nan 0.000 0.216 66 P C 1.253 178.658 177.300 0.176 0.000 1.154 66 P CA 1.788 64.952 63.100 0.107 0.000 0.865 66 P CB 0.498 32.214 31.700 0.026 0.000 0.789 67 K N -0.650 119.954 120.400 0.340 0.000 2.009 67 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 67 K C 1.963 178.583 176.600 0.033 0.000 1.049 67 K CA 1.518 57.865 56.287 0.099 0.000 0.929 67 K CB -1.011 31.448 32.500 -0.068 0.000 0.714 67 K HN -0.005 nan 8.250 nan 0.000 0.440 68 V N 1.849 121.777 119.914 0.024 0.000 2.490 68 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 68 V C 2.200 178.322 176.094 0.046 0.000 1.061 68 V CA 1.650 63.960 62.300 0.016 0.000 1.064 68 V CB -0.517 31.318 31.823 0.019 0.000 0.670 68 V HN 0.359 nan 8.190 nan 0.000 0.461 69 Q N -0.693 119.139 119.800 0.054 0.000 2.016 69 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 69 Q C 2.411 178.415 176.000 0.006 0.000 0.978 69 Q CA 1.321 57.139 55.803 0.025 0.000 0.833 69 Q CB -0.251 28.485 28.738 -0.004 0.000 0.895 69 Q HN 0.527 nan 8.270 nan 0.000 0.427 70 Q N 0.602 120.408 119.800 0.010 0.000 2.291 70 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 70 Q C 1.742 177.747 176.000 0.007 0.000 0.976 70 Q CA 1.254 57.057 55.803 0.001 0.000 0.875 70 Q CB -0.226 28.517 28.738 0.007 0.000 0.927 70 Q HN 0.486 nan 8.270 nan 0.000 0.450 71 Q N -0.129 119.681 119.800 0.016 0.000 2.369 71 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 71 Q C 0.431 176.451 176.000 0.034 0.000 0.963 71 Q CA 0.629 56.443 55.803 0.019 0.000 0.894 71 Q CB 0.308 29.054 28.738 0.012 0.000 0.965 71 Q HN 0.185 nan 8.270 nan 0.000 0.475 72 L N -0.696 120.555 121.223 0.045 0.000 2.959 72 L HA 0.395 4.735 4.340 -0.000 0.000 0.259 72 L C 0.759 177.654 176.870 0.041 0.000 1.185 72 L CA 0.688 55.574 54.840 0.077 0.000 0.998 72 L CB 0.933 43.083 42.059 0.152 0.000 1.337 72 L HN 0.231 nan 8.230 nan 0.000 0.555 73 G N 0.370 109.170 108.800 0.000 0.000 2.198 73 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.257 73 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.257 73 G C 0.135 174.972 174.900 -0.104 0.000 1.042 73 G CA 0.476 45.556 45.100 -0.033 0.000 0.791 73 G HN 0.444 nan 8.290 nan 0.000 0.502 74 V N -4.091 115.744 119.914 -0.132 0.000 3.167 74 V HA 0.950 5.070 4.120 -0.000 0.000 0.310 74 V C 0.002 176.016 176.094 -0.133 0.000 1.207 74 V CA -0.083 62.080 62.300 -0.229 0.000 1.059 74 V CB 2.390 33.911 31.823 -0.503 0.000 1.079 74 V HN 0.449 nan 8.190 nan 0.000 0.446 75 D N -0.726 119.594 120.400 -0.133 0.000 2.692 75 D HA 0.267 4.906 4.640 -0.000 0.000 0.290 75 D C -0.136 176.116 176.300 -0.079 0.000 1.455 75 D CA -0.118 53.835 54.000 -0.078 0.000 0.796 75 D CB 0.592 41.363 40.800 -0.049 0.000 1.131 75 D HN 0.535 nan 8.370 nan 0.000 0.467 76 Q N 0.301 120.033 119.800 -0.115 0.000 2.451 76 Q HA 0.495 4.835 4.340 -0.000 0.000 0.281 76 Q C -2.773 173.093 176.000 -0.223 0.000 1.099 76 Q CA -1.572 54.158 55.803 -0.121 0.000 0.806 76 Q CB 2.920 31.677 28.738 0.033 0.000 1.419 76 Q HN -0.004 nan 8.270 nan 0.000 0.427 77 P HA 0.209 nan 4.420 nan 0.000 0.297 77 P C -0.914 176.180 177.300 -0.343 0.000 1.303 77 P CA -0.178 62.504 63.100 -0.697 0.000 0.753 77 P CB 0.653 31.499 31.700 -1.424 0.000 1.281 78 D N -1.478 118.841 120.400 -0.135 0.000 2.490 78 D HA 0.563 5.203 4.640 -0.000 0.000 0.232 78 D C -1.608 174.935 176.300 0.405 0.000 1.053 78 D CA -0.449 53.677 54.000 0.211 0.000 0.914 78 D CB 1.014 41.876 40.800 0.102 0.000 1.431 78 D HN 0.230 nan 8.370 nan 0.000 0.483 79 F N 0.000 120.192 119.950 0.403 0.000 2.574 79 F HA 0.800 5.327 4.527 -0.000 0.000 0.313 79 F C -0.596 175.345 175.800 0.235 0.000 1.130 79 F CA -0.643 57.568 58.000 0.353 0.000 0.936 79 F CB 1.715 40.985 39.000 0.450 0.000 1.219 79 F HN 0.309 nan 8.300 nan 0.000 0.445 80 G N 1.593 110.590 108.800 0.329 0.000 2.537 80 G HA2 0.574 4.534 3.960 -0.000 0.000 0.308 80 G HA3 0.574 4.534 3.960 -0.000 0.000 0.308 80 G C -1.593 173.444 174.900 0.229 0.000 1.237 80 G CA -1.125 44.059 45.100 0.140 0.000 0.968 80 G HN 0.703 nan 8.290 nan 0.000 0.481 81 T N 1.313 115.922 114.554 0.092 0.000 2.767 81 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 81 T C 0.148 174.707 174.700 -0.235 0.000 0.963 81 T CA -0.112 61.949 62.100 -0.066 0.000 1.019 81 T CB 0.905 69.678 68.868 -0.159 0.000 0.923 81 T HN 0.237 nan 8.240 nan 0.000 0.468 82 L N 3.535 124.609 121.223 -0.248 0.000 2.307 82 L HA 0.597 4.936 4.340 -0.000 0.000 0.282 82 L C -0.722 175.979 176.870 -0.282 0.000 1.051 82 L CA -0.789 53.964 54.840 -0.144 0.000 0.804 82 L CB 0.763 42.777 42.059 -0.074 0.000 1.197 82 L HN 0.528 nan 8.230 nan 0.000 0.431 83 F N 0.123 120.180 119.950 0.178 0.000 2.507 83 F HA 0.478 5.005 4.527 -0.000 0.000 0.327 83 F C 1.103 176.967 175.800 0.107 0.000 1.068 83 F CA -0.463 57.604 58.000 0.112 0.000 0.965 83 F CB 1.745 40.786 39.000 0.067 0.000 1.192 83 F HN 0.537 nan 8.300 nan 0.000 0.476 84 A N 1.201 124.180 122.820 0.265 0.000 1.873 84 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 84 A C 1.873 179.464 177.584 0.010 0.000 1.193 84 A CA 2.177 54.285 52.037 0.120 0.000 0.629 84 A CB -1.004 18.043 19.000 0.079 0.000 0.826 84 A HN 0.843 nan 8.150 nan 0.000 0.447 85 D N -0.756 119.650 120.400 0.010 0.000 2.403 85 D HA -0.136 4.504 4.640 -0.000 0.000 0.227 85 D C 1.553 177.755 176.300 -0.164 0.000 0.995 85 D CA 1.049 54.988 54.000 -0.101 0.000 0.928 85 D CB -0.328 40.428 40.800 -0.075 0.000 0.887 85 D HN 0.567 nan 8.370 nan 0.000 0.529 86 M N -0.036 119.514 119.600 -0.082 0.000 2.509 86 M HA 0.062 4.542 4.480 -0.000 0.000 0.250 86 M C 0.783 176.739 176.300 -0.574 0.000 1.132 86 M CA -0.071 55.158 55.300 -0.117 0.000 1.080 86 M CB 0.702 33.410 32.600 0.180 0.000 1.408 86 M HN 0.037 nan 8.290 nan 0.000 0.484 87 C N 1.849 120.729 119.300 -0.701 0.000 2.464 87 C HA 0.283 4.743 4.460 -0.000 0.000 0.370 87 C C -0.486 174.151 174.990 -0.588 0.000 1.267 87 C CA -0.602 57.875 59.018 -0.902 0.000 1.781 87 C CB -1.077 26.397 27.740 -0.443 0.000 2.431 87 C HN 0.294 nan 8.230 nan 0.000 0.556 88 Y N 3.425 123.503 120.300 -0.369 0.000 2.420 88 Y HA 0.551 5.100 4.550 -0.000 0.000 0.334 88 Y C 1.028 176.848 175.900 -0.132 0.000 1.094 88 Y CA 0.359 58.340 58.100 -0.199 0.000 1.126 88 Y CB 1.512 39.861 38.460 -0.184 0.000 1.217 88 Y HN 0.849 nan 8.280 nan 0.000 0.462 89 G N 0.752 109.588 108.800 0.060 0.000 2.537 89 G HA2 0.123 4.082 3.960 -0.000 0.000 0.273 89 G HA3 0.123 4.082 3.960 -0.000 0.000 0.273 89 G C -0.874 174.043 174.900 0.029 0.000 1.189 89 G CA -0.534 44.580 45.100 0.024 0.000 0.881 89 G HN 0.580 nan 8.290 nan 0.000 0.535 90 D N -0.672 119.733 120.400 0.009 0.000 2.493 90 D HA -0.081 4.558 4.640 -0.000 0.000 0.240 90 D C 1.077 177.372 176.300 -0.008 0.000 1.142 90 D CA 0.688 54.687 54.000 -0.001 0.000 0.872 90 D CB -0.053 40.740 40.800 -0.012 0.000 1.173 90 D HN 0.644 nan 8.370 nan 0.000 0.467 91 N N 1.286 119.976 118.700 -0.015 0.000 2.735 91 N HA -0.263 4.477 4.740 -0.000 0.000 0.248 91 N C -0.431 175.064 175.510 -0.025 0.000 1.083 91 N CA 0.492 53.530 53.050 -0.019 0.000 0.703 91 N CB -0.365 38.115 38.487 -0.011 0.000 1.005 91 N HN 0.632 nan 8.380 nan 0.000 0.550 92 E N -0.094 120.085 120.200 -0.034 0.000 2.504 92 E HA 0.575 4.925 4.350 -0.000 0.000 0.253 92 E C -0.208 176.337 176.600 -0.092 0.000 1.151 92 E CA -0.620 55.766 56.400 -0.023 0.000 0.972 92 E CB 0.879 30.609 29.700 0.049 0.000 1.247 92 E HN 0.258 nan 8.360 nan 0.000 0.519 93 I N 2.263 122.784 120.570 -0.082 0.000 2.362 93 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 93 I C -0.545 175.424 176.117 -0.247 0.000 0.994 93 I CA -0.491 60.722 61.300 -0.145 0.000 1.158 93 I CB 1.232 39.197 38.000 -0.058 0.000 1.315 93 I HN 0.363 nan 8.210 nan 0.000 0.451 94 I N 7.920 128.208 120.570 -0.469 0.000 2.359 94 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 94 I C -2.319 173.672 176.117 -0.210 0.000 0.987 94 I CA -2.118 58.808 61.300 -0.623 0.000 1.225 94 I CB 1.445 38.810 38.000 -1.060 0.000 1.366 94 I HN 0.189 nan 8.210 nan 0.000 0.466 95 P HA -0.018 nan 4.420 nan 0.000 0.266 95 P C 0.344 177.759 177.300 0.191 0.000 1.215 95 P CA 0.016 63.171 63.100 0.092 0.000 0.763 95 P CB 0.294 32.045 31.700 0.085 0.000 0.806 96 F N 3.931 123.973 119.950 0.153 0.000 2.250 96 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 96 F C 1.956 177.830 175.800 0.123 0.000 1.077 96 F CA 2.148 60.267 58.000 0.199 0.000 1.348 96 F CB -0.307 38.778 39.000 0.142 0.000 1.040 96 F HN 0.257 nan 8.300 nan 0.000 0.509 97 S N -0.706 115.029 115.700 0.058 0.000 2.522 97 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 97 S C 2.007 176.575 174.600 -0.054 0.000 0.986 97 S CA 0.411 58.590 58.200 -0.035 0.000 0.929 97 S CB -0.387 62.845 63.200 0.053 0.000 0.769 97 S HN 0.346 nan 8.310 nan 0.000 0.529 98 R N 1.966 122.459 120.500 -0.011 0.000 2.091 98 R HA 0.060 4.400 4.340 -0.000 0.000 0.238 98 R C 0.104 176.398 176.300 -0.010 0.000 1.136 98 R CA 1.267 57.378 56.100 0.018 0.000 0.959 98 R CB -0.891 29.453 30.300 0.074 0.000 0.856 98 R HN 0.383 nan 8.270 nan 0.000 0.437 99 V N 1.539 121.418 119.914 -0.058 0.000 2.435 99 V HA 0.129 4.249 4.120 -0.000 0.000 0.290 99 V C 0.988 176.997 176.094 -0.141 0.000 1.030 99 V CA -0.595 61.668 62.300 -0.061 0.000 0.881 99 V CB 1.568 33.387 31.823 -0.007 0.000 0.983 99 V HN 0.177 nan 8.190 nan 0.000 0.445 100 L N 4.101 125.264 121.223 -0.101 0.000 1.955 100 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 100 L C 1.391 178.210 176.870 -0.085 0.000 1.072 100 L CA 2.061 56.837 54.840 -0.107 0.000 0.755 100 L CB -0.306 41.688 42.059 -0.107 0.000 0.888 100 L HN 0.780 nan 8.230 nan 0.000 0.432 101 Q N 0.028 119.828 119.800 0.001 0.000 2.851 101 Q HA 0.279 4.619 4.340 -0.000 0.000 0.331 101 Q C -2.290 173.863 176.000 0.255 0.000 0.979 101 Q CA -2.075 53.835 55.803 0.178 0.000 0.955 101 Q CB 0.742 29.715 28.738 0.392 0.000 1.298 101 Q HN 0.188 nan 8.270 nan 0.000 0.432 102 P HA -0.138 nan 4.420 nan 0.000 0.257 102 P C -0.799 176.460 177.300 -0.068 0.000 1.144 102 P CA 0.896 63.948 63.100 -0.079 0.000 0.761 102 P CB 0.361 31.880 31.700 -0.303 0.000 0.734 103 R N 2.808 123.268 120.500 -0.065 0.000 2.515 103 R HA 0.451 4.791 4.340 -0.000 0.000 0.278 103 R C -0.467 175.741 176.300 -0.152 0.000 1.107 103 R CA -0.744 55.260 56.100 -0.160 0.000 0.945 103 R CB 1.050 31.209 30.300 -0.235 0.000 1.219 103 R HN 0.360 nan 8.270 nan 0.000 0.434 104 I N -1.053 119.349 120.570 -0.280 0.000 2.822 104 I HA 0.682 4.852 4.170 -0.000 0.000 0.312 104 I C -0.474 175.548 176.117 -0.158 0.000 1.011 104 I CA -0.683 60.477 61.300 -0.234 0.000 1.105 104 I CB 1.595 39.331 38.000 -0.441 0.000 1.291 104 I HN 0.627 nan 8.210 nan 0.000 0.474 105 E N 1.919 122.075 120.200 -0.074 0.000 2.363 105 E HA 0.729 5.079 4.350 -0.000 0.000 0.281 105 E C -1.714 174.890 176.600 0.007 0.000 0.953 105 E CA -1.260 55.123 56.400 -0.028 0.000 0.778 105 E CB 1.500 31.191 29.700 -0.015 0.000 1.220 105 E HN 0.914 nan 8.360 nan 0.000 0.431 106 A N 2.769 125.603 122.820 0.023 0.000 2.366 106 A HA 0.467 4.787 4.320 -0.000 0.000 0.272 106 A C -0.335 177.270 177.584 0.034 0.000 1.135 106 A CA -0.109 51.950 52.037 0.037 0.000 0.804 106 A CB 0.402 19.431 19.000 0.049 0.000 1.064 106 A HN 0.654 nan 8.150 nan 0.000 0.499 107 E N 1.098 121.319 120.200 0.035 0.000 2.445 107 E HA 0.560 4.910 4.350 -0.000 0.000 0.273 107 E C -1.329 175.286 176.600 0.026 0.000 0.961 107 E CA -0.746 55.672 56.400 0.029 0.000 0.807 107 E CB 1.989 31.705 29.700 0.027 0.000 1.362 107 E HN 0.596 nan 8.360 nan 0.000 0.453 108 I N 1.421 122.002 120.570 0.019 0.000 2.378 108 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 108 I C -0.464 175.662 176.117 0.014 0.000 0.992 108 I CA -0.547 60.765 61.300 0.019 0.000 1.154 108 I CB 1.542 39.549 38.000 0.012 0.000 1.315 108 I HN 0.469 nan 8.210 nan 0.000 0.448 109 A N 7.745 130.577 122.820 0.020 0.000 2.312 109 A HA 0.887 5.207 4.320 -0.000 0.000 0.328 109 A C -0.818 176.784 177.584 0.031 0.000 1.158 109 A CA -0.494 51.548 52.037 0.009 0.000 0.821 109 A CB 0.977 19.983 19.000 0.009 0.000 1.170 109 A HN 0.691 nan 8.150 nan 0.000 0.490 110 L N 1.867 123.102 121.223 0.020 0.000 2.386 110 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 110 L C -0.953 175.948 176.870 0.051 0.000 0.993 110 L CA -0.958 53.906 54.840 0.040 0.000 0.819 110 L CB 2.096 44.158 42.059 0.004 0.000 1.294 110 L HN 0.419 nan 8.230 nan 0.000 0.414 111 V N 3.891 123.866 119.914 0.103 0.000 2.435 111 V HA 0.412 4.531 4.120 -0.000 0.000 0.290 111 V C 0.180 176.318 176.094 0.073 0.000 1.030 111 V CA -0.525 61.843 62.300 0.115 0.000 0.881 111 V CB 1.966 33.925 31.823 0.227 0.000 0.983 111 V HN 0.507 nan 8.190 nan 0.000 0.445 112 L N 3.714 124.961 121.223 0.040 0.000 2.350 112 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 112 L C 1.380 178.252 176.870 0.002 0.000 1.099 112 L CA -0.027 54.818 54.840 0.008 0.000 0.808 112 L CB 0.664 42.718 42.059 -0.009 0.000 1.149 112 L HN 0.679 nan 8.230 nan 0.000 0.442 113 N N 0.976 119.663 118.700 -0.021 0.000 2.109 113 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 113 N C 0.276 175.772 175.510 -0.023 0.000 1.034 113 N CA 0.810 53.840 53.050 -0.033 0.000 0.846 113 N CB 0.308 38.769 38.487 -0.045 0.000 1.010 113 N HN 0.526 nan 8.380 nan 0.000 0.425 114 R N 0.262 120.748 120.500 -0.023 0.000 2.844 114 R HA 0.284 4.624 4.340 -0.000 0.000 0.264 114 R C -1.814 174.471 176.300 -0.025 0.000 1.077 114 R CA -0.652 55.435 56.100 -0.022 0.000 0.953 114 R CB -0.074 30.212 30.300 -0.024 0.000 1.272 114 R HN -0.219 nan 8.270 nan 0.000 0.447 115 D N 1.016 121.400 120.400 -0.026 0.000 2.362 115 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 115 D C -0.103 176.173 176.300 -0.039 0.000 1.132 115 D CA 0.068 54.049 54.000 -0.032 0.000 0.907 115 D CB 0.810 41.593 40.800 -0.029 0.000 1.195 115 D HN 0.296 nan 8.370 nan 0.000 0.429 116 L N 2.519 123.713 121.223 -0.050 0.000 2.433 116 L HA 0.244 4.584 4.340 -0.000 0.000 0.256 116 L C -1.916 174.914 176.870 -0.066 0.000 1.063 116 L CA -1.431 53.375 54.840 -0.057 0.000 0.922 116 L CB 1.851 43.871 42.059 -0.065 0.000 1.238 116 L HN 0.130 nan 8.230 nan 0.000 0.466 117 P HA 0.067 nan 4.420 nan 0.000 0.245 117 P C 0.667 177.929 177.300 -0.064 0.000 1.203 117 P CA 0.089 63.152 63.100 -0.061 0.000 0.792 117 P CB 0.466 32.138 31.700 -0.047 0.000 0.997 118 A N 0.727 123.512 122.820 -0.059 0.000 2.520 118 A HA 0.218 4.538 4.320 -0.000 0.000 0.245 118 A C 1.422 178.962 177.584 -0.074 0.000 1.072 118 A CA 0.544 52.548 52.037 -0.056 0.000 0.761 118 A CB -0.318 18.656 19.000 -0.044 0.000 1.004 118 A HN 0.266 nan 8.150 nan 0.000 0.499 119 T N -1.022 113.489 114.554 -0.072 0.000 3.113 119 T HA 0.039 4.389 4.350 -0.000 0.000 0.256 119 T C 0.219 174.872 174.700 -0.080 0.000 1.131 119 T CA 0.908 62.954 62.100 -0.091 0.000 1.074 119 T CB -0.191 68.628 68.868 -0.082 0.000 0.944 119 T HN 0.718 nan 8.240 nan 0.000 0.516 120 D N 0.694 121.061 120.400 -0.056 0.000 2.720 120 D HA 0.200 4.840 4.640 -0.000 0.000 0.285 120 D C 0.224 176.510 176.300 -0.023 0.000 1.359 120 D CA -0.815 53.163 54.000 -0.036 0.000 0.818 120 D CB -0.933 39.853 40.800 -0.024 0.000 1.108 120 D HN 0.427 nan 8.370 nan 0.000 0.474 121 I N 1.657 122.206 120.570 -0.035 0.000 3.017 121 I HA -0.074 4.096 4.170 -0.000 0.000 0.310 121 I C 1.232 177.354 176.117 0.008 0.000 1.220 121 I CA 0.615 61.902 61.300 -0.022 0.000 1.450 121 I CB 0.169 38.145 38.000 -0.041 0.000 1.317 121 I HN 0.116 nan 8.210 nan 0.000 0.570 122 T N 2.039 116.609 114.554 0.026 0.000 2.936 122 T HA 0.271 4.621 4.350 -0.000 0.000 0.282 122 T C 0.675 175.439 174.700 0.106 0.000 1.003 122 T CA -0.590 61.555 62.100 0.074 0.000 1.005 122 T CB 1.374 70.287 68.868 0.075 0.000 1.097 122 T HN 0.491 nan 8.240 nan 0.000 0.532 123 F N 1.715 121.665 119.950 0.001 0.000 2.126 123 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 123 F C 2.344 178.178 175.800 0.057 0.000 1.096 123 F CA 2.435 60.432 58.000 -0.005 0.000 1.255 123 F CB -0.253 38.733 39.000 -0.024 0.000 0.997 123 F HN 0.819 nan 8.300 nan 0.000 0.479 124 D N -0.342 120.209 120.400 0.251 0.000 2.117 124 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 124 D C 1.730 178.077 176.300 0.078 0.000 0.982 124 D CA 1.580 55.686 54.000 0.177 0.000 0.828 124 D CB -0.931 39.952 40.800 0.138 0.000 0.967 124 D HN 0.458 nan 8.370 nan 0.000 0.464 125 E N 0.469 120.696 120.200 0.044 0.000 2.085 125 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 125 E C 2.366 178.957 176.600 -0.014 0.000 0.994 125 E CA 0.562 56.968 56.400 0.011 0.000 0.801 125 E CB -0.149 29.553 29.700 0.004 0.000 0.743 125 E HN 0.230 nan 8.360 nan 0.000 0.453 126 L N -0.089 121.102 121.223 -0.053 0.000 2.156 126 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 126 L C 2.218 179.029 176.870 -0.098 0.000 1.095 126 L CA 0.998 55.779 54.840 -0.099 0.000 0.770 126 L CB -0.122 41.842 42.059 -0.158 0.000 0.914 126 L HN 0.104 nan 8.230 nan 0.000 0.439 127 Y N 0.480 120.638 120.300 -0.237 0.000 2.224 127 Y HA -0.275 4.274 4.550 -0.000 0.000 0.289 127 Y C 2.378 178.202 175.900 -0.126 0.000 1.146 127 Y CA 1.826 59.794 58.100 -0.220 0.000 1.182 127 Y CB -0.537 37.783 38.460 -0.233 0.000 0.983 127 Y HN 0.387 nan 8.280 nan 0.000 0.524 128 N N -0.680 118.078 118.700 0.097 0.000 2.550 128 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 128 N C 1.091 176.599 175.510 -0.003 0.000 1.110 128 N CA 0.468 53.532 53.050 0.023 0.000 0.912 128 N CB -0.038 38.447 38.487 -0.003 0.000 0.968 128 N HN 0.276 nan 8.380 nan 0.000 0.448 129 A N 0.179 122.994 122.820 -0.007 0.000 2.430 129 A HA 0.286 4.606 4.320 -0.000 0.000 0.243 129 A C 0.368 177.934 177.584 -0.031 0.000 1.254 129 A CA -0.393 51.627 52.037 -0.027 0.000 0.914 129 A CB 0.184 19.163 19.000 -0.035 0.000 0.998 129 A HN 0.159 nan 8.150 nan 0.000 0.515 130 I N 0.597 121.156 120.570 -0.018 0.000 2.337 130 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 130 I C 1.305 177.382 176.117 -0.066 0.000 1.046 130 I CA -0.143 61.145 61.300 -0.020 0.000 1.324 130 I CB 1.520 39.525 38.000 0.008 0.000 1.409 130 I HN 0.332 nan 8.210 nan 0.000 0.494 131 E N 6.031 126.180 120.200 -0.085 0.000 2.057 131 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 131 E C -0.731 175.613 176.600 -0.428 0.000 0.969 131 E CA 1.204 57.453 56.400 -0.250 0.000 0.812 131 E CB 0.314 29.925 29.700 -0.149 0.000 0.777 131 E HN 0.506 nan 8.360 nan 0.000 0.455 132 W N -1.060 120.250 121.300 0.017 0.000 3.031 132 W HA 0.548 5.208 4.660 -0.000 0.000 0.337 132 W C -1.410 175.119 176.519 0.017 0.000 1.187 132 W CA -1.187 56.170 57.345 0.020 0.000 1.166 132 W CB 1.840 31.311 29.460 0.019 0.000 1.437 132 W HN -0.198 nan 8.180 nan 0.000 0.551 133 V N 5.333 125.451 119.914 0.341 0.000 2.577 133 V HA 0.813 4.933 4.120 -0.000 0.000 0.303 133 V C -1.197 174.995 176.094 0.162 0.000 1.042 133 V CA -0.725 61.687 62.300 0.186 0.000 0.872 133 V CB 1.012 32.914 31.823 0.133 0.000 0.998 133 V HN 0.558 nan 8.190 nan 0.000 0.423 134 L N 4.067 125.351 121.223 0.101 0.000 2.409 134 L HA 0.844 5.184 4.340 -0.000 0.000 0.255 134 L C -2.909 173.988 176.870 0.045 0.000 1.027 134 L CA -2.089 52.788 54.840 0.061 0.000 0.834 134 L CB 2.341 44.416 42.059 0.025 0.000 1.426 134 L HN 0.382 nan 8.230 nan 0.000 0.411 135 P HA 0.458 nan 4.420 nan 0.000 0.279 135 P C -1.122 176.200 177.300 0.036 0.000 1.239 135 P CA -0.016 63.100 63.100 0.027 0.000 0.789 135 P CB 1.906 33.613 31.700 0.011 0.000 0.933 136 A N 3.012 125.858 122.820 0.044 0.000 2.594 136 A HA 0.734 5.054 4.320 -0.000 0.000 0.291 136 A C -1.545 176.081 177.584 0.070 0.000 1.105 136 A CA -0.739 51.341 52.037 0.071 0.000 0.694 136 A CB 1.166 20.218 19.000 0.086 0.000 1.291 136 A HN 0.448 nan 8.150 nan 0.000 0.410 137 L N 1.017 122.298 121.223 0.096 0.000 2.356 137 L HA 0.515 4.855 4.340 -0.000 0.000 0.277 137 L C -0.086 176.857 176.870 0.122 0.000 0.996 137 L CA -0.217 54.672 54.840 0.080 0.000 0.822 137 L CB 1.965 44.062 42.059 0.063 0.000 1.256 137 L HN 0.836 nan 8.230 nan 0.000 0.413 138 E N 2.662 122.921 120.200 0.099 0.000 2.134 138 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 138 E C -1.201 175.464 176.600 0.109 0.000 0.959 138 E CA -0.637 55.847 56.400 0.139 0.000 0.783 138 E CB 1.825 31.589 29.700 0.106 0.000 1.095 138 E HN 0.307 nan 8.360 nan 0.000 0.399 139 V N 6.355 126.359 119.914 0.150 0.000 2.258 139 V HA 0.093 4.213 4.120 -0.000 0.000 0.258 139 V C 0.408 176.590 176.094 0.146 0.000 1.121 139 V CA -0.631 61.751 62.300 0.136 0.000 0.942 139 V CB 0.151 32.100 31.823 0.210 0.000 1.170 139 V HN 0.479 nan 8.190 nan 0.000 0.487 140 V N 2.368 122.370 119.914 0.148 0.000 2.881 140 V HA 0.970 5.090 4.120 -0.000 0.000 0.303 140 V C 0.636 176.898 176.094 0.280 0.000 1.070 140 V CA 0.294 62.723 62.300 0.215 0.000 1.074 140 V CB 1.140 33.142 31.823 0.298 0.000 1.012 140 V HN 0.703 nan 8.190 nan 0.000 0.482 141 G N 1.425 110.327 108.800 0.170 0.000 2.798 141 G HA2 0.654 4.614 3.960 -0.000 0.000 0.286 141 G HA3 0.654 4.614 3.960 -0.000 0.000 0.286 141 G C -1.073 173.592 174.900 -0.393 0.000 1.389 141 G CA -0.307 44.825 45.100 0.054 0.000 0.894 141 G HN 1.268 nan 8.290 nan 0.000 0.488 142 S N -1.398 113.958 115.700 -0.573 0.000 2.668 142 S HA 0.453 4.923 4.470 -0.000 0.000 0.277 142 S C 0.315 174.629 174.600 -0.475 0.000 1.170 142 S CA -0.621 57.066 58.200 -0.855 0.000 0.994 142 S CB 1.559 63.620 63.200 -1.898 0.000 1.051 142 S HN 0.430 nan 8.310 nan 0.000 0.484 143 R N 2.347 122.642 120.500 -0.342 0.000 2.313 143 R HA 0.320 4.660 4.340 -0.000 0.000 0.199 143 R C 0.645 176.822 176.300 -0.205 0.000 0.958 143 R CA 0.288 56.255 56.100 -0.221 0.000 1.047 143 R CB -0.467 29.733 30.300 -0.165 0.000 0.955 143 R HN 0.759 nan 8.270 nan 0.000 0.481 144 I N -2.339 118.071 120.570 -0.266 0.000 2.392 144 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 144 I C 0.683 176.700 176.117 -0.166 0.000 0.985 144 I CA -0.975 60.211 61.300 -0.190 0.000 1.221 144 I CB 1.720 39.615 38.000 -0.176 0.000 1.366 144 I HN -0.069 nan 8.210 nan 0.000 0.467 145 R N 3.285 123.732 120.500 -0.088 0.000 2.467 145 R HA -0.253 4.087 4.340 -0.000 0.000 0.188 145 R C 0.067 176.368 176.300 0.002 0.000 0.993 145 R CA 2.628 58.705 56.100 -0.038 0.000 0.511 145 R CB -0.691 29.600 30.300 -0.014 0.000 0.776 145 R HN 0.781 nan 8.270 nan 0.000 0.297 146 D N -1.865 118.566 120.400 0.052 0.000 2.892 146 D HA 0.089 4.729 4.640 -0.000 0.000 0.291 146 D C -0.821 175.652 176.300 0.288 0.000 1.341 146 D CA -0.155 53.937 54.000 0.153 0.000 0.844 146 D CB 0.050 40.916 40.800 0.110 0.000 1.093 146 D HN 0.374 nan 8.370 nan 0.000 0.480 147 W N 1.966 123.252 121.300 -0.023 0.000 5.432 147 W HA -0.230 4.430 4.660 -0.000 0.000 0.413 147 W C 0.546 177.052 176.519 -0.021 0.000 1.618 147 W CA -0.007 57.323 57.345 -0.026 0.000 0.942 147 W CB -2.578 26.867 29.460 -0.025 0.000 2.830 147 W HN 0.064 nan 8.180 nan 0.000 1.362 148 S N 0.897 116.653 115.700 0.093 0.000 2.671 148 S HA 0.227 4.697 4.470 -0.000 0.000 0.331 148 S C 0.744 175.388 174.600 0.074 0.000 1.182 148 S CA -0.699 57.540 58.200 0.066 0.000 1.276 148 S CB 0.055 63.265 63.200 0.017 0.000 1.360 148 S HN 0.234 nan 8.310 nan 0.000 0.563 149 I N 3.320 123.957 120.570 0.112 0.000 3.460 149 I HA 0.001 4.171 4.170 -0.000 0.000 0.321 149 I C 0.387 176.554 176.117 0.082 0.000 1.148 149 I CA 1.185 62.553 61.300 0.112 0.000 2.244 149 I CB -1.987 36.069 38.000 0.092 0.000 1.711 149 I HN 0.671 nan 8.210 nan 0.000 1.079 150 Q N 2.836 122.678 119.800 0.069 0.000 2.281 150 Q HA 0.203 4.543 4.340 -0.000 0.000 0.263 150 Q C 0.301 176.348 176.000 0.078 0.000 0.989 150 Q CA -0.700 55.150 55.803 0.078 0.000 0.852 150 Q CB 1.729 30.500 28.738 0.055 0.000 1.337 150 Q HN 0.375 nan 8.270 nan 0.000 0.418 151 F N 2.894 122.835 119.950 -0.016 0.000 2.039 151 F HA -0.373 4.154 4.527 -0.000 0.000 0.296 151 F C 1.749 177.502 175.800 -0.077 0.000 1.119 151 F CA 2.657 60.635 58.000 -0.036 0.000 1.211 151 F CB -0.278 38.712 39.000 -0.015 0.000 0.956 151 F HN 0.463 nan 8.300 nan 0.000 0.496 152 V N 0.838 120.781 119.914 0.048 0.000 2.317 152 V HA -0.395 3.725 4.120 -0.000 0.000 0.251 152 V C 2.195 178.163 176.094 -0.210 0.000 1.065 152 V CA 2.324 64.566 62.300 -0.097 0.000 1.049 152 V CB -0.805 31.034 31.823 0.026 0.000 0.651 152 V HN 0.440 nan 8.190 nan 0.000 0.450 153 D N -0.130 120.185 120.400 -0.143 0.000 2.087 153 D HA -0.155 4.485 4.640 -0.000 0.000 0.192 153 D C 2.197 178.358 176.300 -0.231 0.000 0.993 153 D CA 2.166 56.072 54.000 -0.157 0.000 0.828 153 D CB -0.648 40.089 40.800 -0.105 0.000 0.968 153 D HN 0.485 nan 8.370 nan 0.000 0.448 154 T N 1.616 116.019 114.554 -0.252 0.000 2.652 154 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 154 T C 2.399 176.868 174.700 -0.386 0.000 1.039 154 T CA 1.234 63.166 62.100 -0.281 0.000 1.153 154 T CB -0.749 67.981 68.868 -0.230 0.000 0.863 154 T HN -0.039 nan 8.240 nan 0.000 0.428 155 V N 2.178 121.730 119.914 -0.602 0.000 2.231 155 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 155 V C 3.017 178.789 176.094 -0.536 0.000 1.058 155 V CA 1.962 63.796 62.300 -0.777 0.000 1.022 155 V CB -1.464 29.622 31.823 -1.228 0.000 0.640 155 V HN 0.613 nan 8.190 nan 0.000 0.445 156 A N -0.301 122.274 122.820 -0.407 0.000 1.917 156 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 156 A C 1.847 179.307 177.584 -0.207 0.000 1.182 156 A CA 2.194 54.078 52.037 -0.255 0.000 0.633 156 A CB -0.680 18.209 19.000 -0.186 0.000 0.819 156 A HN 0.562 nan 8.150 nan 0.000 0.448 157 D N -0.556 119.711 120.400 -0.221 0.000 2.504 157 D HA 0.031 4.671 4.640 -0.000 0.000 0.243 157 D C 0.280 176.482 176.300 -0.163 0.000 1.203 157 D CA 0.073 53.962 54.000 -0.185 0.000 0.847 157 D CB -1.184 39.486 40.800 -0.217 0.000 0.973 157 D HN 0.352 nan 8.370 nan 0.000 0.490 158 N N 0.683 119.282 118.700 -0.167 0.000 2.714 158 N HA -0.316 4.424 4.740 -0.000 0.000 0.253 158 N C 0.335 175.773 175.510 -0.121 0.000 1.024 158 N CA 0.987 53.964 53.050 -0.122 0.000 0.726 158 N CB -1.385 37.091 38.487 -0.018 0.000 0.908 158 N HN 0.281 nan 8.380 nan 0.000 0.542 159 A N 0.149 122.849 122.820 -0.200 0.000 2.790 159 A HA -0.211 4.109 4.320 -0.000 0.000 0.277 159 A C 1.279 178.816 177.584 -0.078 0.000 1.435 159 A CA 2.187 54.139 52.037 -0.142 0.000 0.877 159 A CB -2.458 16.509 19.000 -0.056 0.000 1.007 159 A HN 2.405 nan 8.150 nan 0.000 0.613 160 S N -4.069 111.556 115.700 -0.125 0.000 3.477 160 S HA -0.127 4.343 4.470 -0.000 0.000 0.371 160 S C 0.778 175.358 174.600 -0.035 0.000 0.965 160 S CA 1.342 59.454 58.200 -0.147 0.000 1.239 160 S CB -3.105 59.931 63.200 -0.273 0.000 0.918 160 S HN 2.275 nan 8.310 nan 0.000 0.498 161 C N -0.753 118.554 119.300 0.012 0.000 2.349 161 C HA 1.015 5.475 4.460 -0.000 0.000 0.361 161 C C 1.747 176.791 174.990 0.090 0.000 1.189 161 C CA -0.134 58.934 59.018 0.083 0.000 2.155 161 C CB 1.178 28.983 27.740 0.109 0.000 2.336 161 C HN 0.807 nan 8.230 nan 0.000 0.540 162 G N 0.160 109.039 108.800 0.132 0.000 2.535 162 G HA2 0.556 4.516 3.960 -0.000 0.000 0.200 162 G HA3 0.556 4.516 3.960 -0.000 0.000 0.200 162 G C 0.140 175.149 174.900 0.182 0.000 1.388 162 G CA 0.759 45.934 45.100 0.126 0.000 0.720 162 G HN 1.664 nan 8.290 nan 0.000 0.598 163 V N -2.337 117.703 119.914 0.210 0.000 3.182 163 V HA 0.891 5.011 4.120 -0.000 0.000 0.308 163 V C -1.197 175.074 176.094 0.295 0.000 1.240 163 V CA -1.409 61.034 62.300 0.237 0.000 1.063 163 V CB 1.308 33.288 31.823 0.260 0.000 1.076 163 V HN 1.044 nan 8.190 nan 0.000 0.446 164 Y N -0.326 120.087 120.300 0.188 0.000 2.597 164 Y HA 0.903 5.453 4.550 -0.000 0.000 0.340 164 Y C -1.136 174.854 175.900 0.151 0.000 1.097 164 Y CA -1.235 56.943 58.100 0.130 0.000 1.037 164 Y CB 1.691 40.208 38.460 0.095 0.000 1.305 164 Y HN 0.925 nan 8.280 nan 0.000 0.463 165 V N 3.952 124.007 119.914 0.236 0.000 2.735 165 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 165 V C -1.399 174.800 176.094 0.174 0.000 1.061 165 V CA -1.025 61.359 62.300 0.140 0.000 0.913 165 V CB 1.665 33.520 31.823 0.053 0.000 1.005 165 V HN 0.837 nan 8.190 nan 0.000 0.428 166 I N 6.311 126.961 120.570 0.133 0.000 2.406 166 I HA 0.777 4.947 4.170 -0.000 0.000 0.290 166 I C 0.687 176.828 176.117 0.040 0.000 0.999 166 I CA 0.105 61.467 61.300 0.104 0.000 1.124 166 I CB 1.702 39.774 38.000 0.121 0.000 1.289 166 I HN 0.869 nan 8.210 nan 0.000 0.441 167 G N 3.121 111.932 108.800 0.019 0.000 3.265 167 G HA2 0.637 4.597 3.960 -0.000 0.000 0.171 167 G HA3 0.637 4.597 3.960 -0.000 0.000 0.171 167 G C 0.123 175.009 174.900 -0.023 0.000 1.110 167 G CA -0.196 44.898 45.100 -0.009 0.000 0.855 167 G HN 0.906 nan 8.290 nan 0.000 0.658 168 G N -0.007 108.775 108.800 -0.030 0.000 2.894 168 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.562 168 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.562 168 G C -2.616 172.267 174.900 -0.029 0.000 1.424 168 G CA 0.142 45.226 45.100 -0.025 0.000 0.958 168 G HN 0.600 nan 8.290 nan 0.000 0.555 169 P HA 0.508 nan 4.420 nan 0.000 0.279 169 P C 0.014 177.291 177.300 -0.038 0.000 1.239 169 P CA 0.453 63.535 63.100 -0.030 0.000 0.789 169 P CB 1.200 32.902 31.700 0.003 0.000 0.933 170 A N 3.545 126.284 122.820 -0.135 0.000 2.492 170 A HA 0.188 4.508 4.320 -0.000 0.000 0.254 170 A C 0.133 177.775 177.584 0.097 0.000 1.091 170 A CA 0.171 52.094 52.037 -0.189 0.000 0.768 170 A CB -0.370 18.159 19.000 -0.785 0.000 1.028 170 A HN 0.398 nan 8.150 nan 0.000 0.498 171 Q N 1.557 121.525 119.800 0.280 0.000 2.301 171 Q HA 0.430 4.770 4.340 -0.000 0.000 0.267 171 Q C -0.380 175.882 176.000 0.437 0.000 1.035 171 Q CA -0.720 55.280 55.803 0.327 0.000 0.856 171 Q CB 1.473 30.323 28.738 0.187 0.000 1.337 171 Q HN 0.692 nan 8.270 nan 0.000 0.450 172 R N 1.917 122.571 120.500 0.257 0.000 2.457 172 R HA 0.262 4.601 4.340 -0.000 0.000 0.284 172 R C -1.457 174.888 176.300 0.076 0.000 1.024 172 R CA -1.834 54.298 56.100 0.053 0.000 1.025 172 R CB 0.313 30.586 30.300 -0.045 0.000 1.063 172 R HN 0.404 nan 8.270 nan 0.000 0.493 173 P HA -0.110 nan 4.420 nan 0.000 0.218 173 P C 0.073 177.447 177.300 0.124 0.000 1.149 173 P CA 0.797 63.978 63.100 0.135 0.000 0.817 173 P CB 0.133 31.936 31.700 0.171 0.000 0.785 174 A N 0.430 123.274 122.820 0.040 0.000 2.553 174 A HA 0.340 4.660 4.320 -0.000 0.000 0.258 174 A C 1.612 179.215 177.584 0.032 0.000 1.069 174 A CA 0.752 52.791 52.037 0.005 0.000 0.767 174 A CB -1.540 17.445 19.000 -0.025 0.000 0.997 174 A HN 0.427 nan 8.150 nan 0.000 0.512 175 G N 1.523 110.342 108.800 0.031 0.000 2.189 175 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 175 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 175 G C 0.288 175.236 174.900 0.080 0.000 0.975 175 G CA 0.441 45.569 45.100 0.047 0.000 0.644 175 G HN 0.931 nan 8.290 nan 0.000 0.537 176 L N 1.321 122.609 121.223 0.109 0.000 2.319 176 L HA 0.403 4.743 4.340 -0.000 0.000 0.280 176 L C -0.119 176.836 176.870 0.142 0.000 1.099 176 L CA -0.551 54.359 54.840 0.117 0.000 0.828 176 L CB 0.875 43.009 42.059 0.125 0.000 1.150 176 L HN 0.177 nan 8.230 nan 0.000 0.442 177 D N 4.394 124.860 120.400 0.109 0.000 2.316 177 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 177 D C 0.552 176.891 176.300 0.064 0.000 1.171 177 D CA -0.020 54.044 54.000 0.107 0.000 0.856 177 D CB 1.047 41.894 40.800 0.078 0.000 1.090 177 D HN 0.413 nan 8.370 nan 0.000 0.476 178 L N 3.439 124.687 121.223 0.041 0.000 2.640 178 L HA 0.220 4.560 4.340 -0.000 0.000 0.230 178 L C 2.037 178.745 176.870 -0.271 0.000 1.123 178 L CA -0.078 54.705 54.840 -0.094 0.000 0.900 178 L CB 0.173 42.172 42.059 -0.099 0.000 1.146 178 L HN 0.359 nan 8.230 nan 0.000 0.484 179 K N 0.837 121.113 120.400 -0.208 0.000 2.172 179 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 179 K C 1.156 177.717 176.600 -0.064 0.000 1.040 179 K CA 0.822 56.992 56.287 -0.194 0.000 0.974 179 K CB 0.309 32.782 32.500 -0.045 0.000 0.857 179 K HN 0.160 nan 8.250 nan 0.000 0.464 180 N N 0.575 119.268 118.700 -0.013 0.000 2.336 180 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 180 N C -0.363 175.153 175.510 0.010 0.000 1.113 180 N CA -0.048 53.005 53.050 0.006 0.000 0.858 180 N CB 0.062 38.562 38.487 0.022 0.000 0.970 180 N HN 0.300 nan 8.380 nan 0.000 0.471 181 C N 0.580 119.883 119.300 0.005 0.000 2.634 181 C HA 0.624 5.084 4.460 -0.000 0.000 0.418 181 C C 1.128 176.131 174.990 0.021 0.000 1.373 181 C CA -2.011 57.018 59.018 0.019 0.000 1.756 181 C CB -1.018 26.733 27.740 0.020 0.000 2.589 181 C HN 0.319 nan 8.230 nan 0.000 0.602 182 A N 6.197 129.036 122.820 0.031 0.000 2.327 182 A HA 0.676 4.996 4.320 -0.000 0.000 0.283 182 A C -0.012 177.602 177.584 0.049 0.000 1.127 182 A CA -0.370 51.688 52.037 0.034 0.000 0.810 182 A CB 0.535 19.554 19.000 0.031 0.000 1.066 182 A HN 1.050 nan 8.150 nan 0.000 0.492 183 M N 2.481 122.111 119.600 0.050 0.000 2.311 183 M HA 0.438 4.918 4.480 -0.000 0.000 0.325 183 M C -1.543 174.801 176.300 0.074 0.000 1.061 183 M CA -0.394 54.946 55.300 0.068 0.000 0.957 183 M CB 1.403 34.037 32.600 0.056 0.000 1.646 183 M HN 0.544 nan 8.290 nan 0.000 0.434 184 K N 6.164 126.629 120.400 0.108 0.000 2.545 184 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 184 K C -1.259 175.436 176.600 0.158 0.000 0.948 184 K CA -0.328 56.023 56.287 0.106 0.000 0.827 184 K CB 2.522 35.067 32.500 0.075 0.000 1.128 184 K HN 0.916 nan 8.250 nan 0.000 0.429 185 M N 2.133 121.814 119.600 0.136 0.000 2.364 185 M HA 0.349 4.829 4.480 -0.000 0.000 0.334 185 M C -0.557 175.844 176.300 0.168 0.000 1.107 185 M CA -0.218 55.185 55.300 0.172 0.000 0.988 185 M CB 1.719 34.419 32.600 0.166 0.000 1.673 185 M HN 0.699 nan 8.290 nan 0.000 0.441 186 T N 1.505 116.166 114.554 0.179 0.000 2.924 186 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 186 T C -0.958 173.750 174.700 0.014 0.000 1.045 186 T CA -1.021 61.136 62.100 0.096 0.000 1.015 186 T CB 1.828 70.737 68.868 0.068 0.000 1.103 186 T HN 0.855 nan 8.240 nan 0.000 0.496 187 R N 1.647 122.057 120.500 -0.150 0.000 2.435 187 R HA 0.352 4.692 4.340 -0.000 0.000 0.308 187 R C -0.520 175.609 176.300 -0.285 0.000 0.975 187 R CA -0.420 55.385 56.100 -0.492 0.000 0.867 187 R CB 0.218 30.111 30.300 -0.679 0.000 1.171 187 R HN 0.844 nan 8.270 nan 0.000 0.470 188 N N 4.383 122.938 118.700 -0.242 0.000 2.740 188 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 188 N C -0.797 174.664 175.510 -0.082 0.000 1.062 188 N CA 1.267 54.235 53.050 -0.137 0.000 0.704 188 N CB -0.934 37.470 38.487 -0.139 0.000 0.968 188 N HN 0.958 nan 8.380 nan 0.000 0.547 189 N N -2.243 116.424 118.700 -0.056 0.000 2.863 189 N HA -0.230 4.509 4.740 -0.000 0.000 0.245 189 N C -0.172 175.324 175.510 -0.024 0.000 1.001 189 N CA 1.867 54.903 53.050 -0.023 0.000 0.901 189 N CB -1.011 37.465 38.487 -0.018 0.000 1.124 189 N HN 0.907 nan 8.380 nan 0.000 0.582 190 E N 0.826 121.001 120.200 -0.040 0.000 2.151 190 E HA 0.452 4.801 4.350 -0.000 0.000 0.275 190 E C -0.164 176.428 176.600 -0.013 0.000 0.936 190 E CA -0.855 55.528 56.400 -0.029 0.000 0.777 190 E CB 1.565 31.242 29.700 -0.039 0.000 1.108 190 E HN 0.204 nan 8.360 nan 0.000 0.401 191 E N 2.679 122.881 120.200 0.003 0.000 2.452 191 E HA -0.031 4.319 4.350 -0.000 0.000 0.261 191 E C 0.317 176.933 176.600 0.026 0.000 0.987 191 E CA 0.160 56.574 56.400 0.023 0.000 0.926 191 E CB 0.785 30.497 29.700 0.019 0.000 0.934 191 E HN 0.610 nan 8.360 nan 0.000 0.452 192 V N 0.412 120.359 119.914 0.054 0.000 3.382 192 V HA 0.373 4.493 4.120 -0.000 0.000 0.296 192 V C 0.093 176.226 176.094 0.065 0.000 1.529 192 V CA 0.101 62.437 62.300 0.061 0.000 1.048 192 V CB 0.478 32.359 31.823 0.096 0.000 0.878 192 V HN 0.430 nan 8.190 nan 0.000 0.442 193 S N -0.048 115.692 115.700 0.066 0.000 2.597 193 S HA 0.750 5.220 4.470 -0.000 0.000 0.274 193 S C -0.818 173.813 174.600 0.052 0.000 1.132 193 S CA 0.448 58.679 58.200 0.052 0.000 0.835 193 S CB 1.803 65.037 63.200 0.056 0.000 1.092 193 S HN 1.801 nan 8.310 nan 0.000 0.457 194 S N 1.211 116.934 115.700 0.039 0.000 2.703 194 S HA 0.997 5.467 4.470 -0.000 0.000 0.273 194 S C 0.031 174.651 174.600 0.034 0.000 1.178 194 S CA 0.073 58.297 58.200 0.040 0.000 0.838 194 S CB 0.616 63.836 63.200 0.034 0.000 1.178 194 S HN 2.341 nan 8.310 nan 0.000 0.494 195 G N 0.235 109.056 108.800 0.036 0.000 2.350 195 G HA2 0.516 4.476 3.960 -0.000 0.000 0.276 195 G HA3 0.516 4.476 3.960 -0.000 0.000 0.276 195 G C -1.674 173.246 174.900 0.033 0.000 1.313 195 G CA -0.159 44.962 45.100 0.035 0.000 0.903 195 G HN 1.427 nan 8.290 nan 0.000 0.490 196 R N -1.942 118.576 120.500 0.030 0.000 2.766 196 R HA 0.703 5.043 4.340 -0.000 0.000 0.270 196 R C 1.268 177.571 176.300 0.004 0.000 1.035 196 R CA -0.098 56.013 56.100 0.018 0.000 0.911 196 R CB 0.814 31.122 30.300 0.014 0.000 1.243 196 R HN 1.447 nan 8.270 nan 0.000 0.460 197 G N 0.282 109.070 108.800 -0.021 0.000 2.469 197 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 197 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 197 G C 1.280 176.143 174.900 -0.062 0.000 1.136 197 G CA 1.246 46.309 45.100 -0.062 0.000 0.759 197 G HN 0.721 nan 8.290 nan 0.000 0.562 198 S N 0.448 116.122 115.700 -0.044 0.000 2.442 198 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 198 S C 1.835 176.427 174.600 -0.013 0.000 1.007 198 S CA 1.385 59.572 58.200 -0.022 0.000 0.965 198 S CB -0.120 63.075 63.200 -0.007 0.000 0.773 198 S HN 0.345 nan 8.310 nan 0.000 0.504 199 E N 0.356 120.562 120.200 0.011 0.000 2.338 199 E HA 0.016 4.366 4.350 -0.000 0.000 0.197 199 E C 0.348 176.971 176.600 0.038 0.000 1.007 199 E CA 0.179 56.610 56.400 0.052 0.000 0.849 199 E CB -0.403 29.356 29.700 0.099 0.000 0.774 199 E HN 0.561 nan 8.360 nan 0.000 0.506 200 C N 1.633 120.942 119.300 0.015 0.000 2.168 200 C HA 0.244 4.704 4.460 -0.000 0.000 0.333 200 C C 1.341 176.338 174.990 0.011 0.000 1.106 200 C CA -0.463 58.567 59.018 0.020 0.000 1.574 200 C CB -2.070 25.685 27.740 0.025 0.000 2.055 200 C HN 0.472 nan 8.230 nan 0.000 0.473 201 L N 5.209 126.414 121.223 -0.030 0.000 3.905 201 L HA -0.322 4.018 4.340 -0.000 0.000 0.437 201 L C 1.570 178.441 176.870 0.001 0.000 1.152 201 L CA 1.003 55.822 54.840 -0.035 0.000 0.935 201 L CB -1.840 40.217 42.059 -0.002 0.000 1.841 201 L HN 1.173 nan 8.230 nan 0.000 0.998 202 G N -1.151 107.640 108.800 -0.015 0.000 2.336 202 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.233 202 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.233 202 G C 0.056 175.019 174.900 0.105 0.000 1.053 202 G CA 0.621 45.733 45.100 0.020 0.000 0.625 202 G HN 0.785 nan 8.290 nan 0.000 0.511 203 H N -0.374 118.718 119.070 0.037 0.000 3.129 203 H HA 0.461 5.017 4.556 -0.000 0.000 0.342 203 H C -2.222 173.156 175.328 0.083 0.000 1.092 203 H CA -0.745 55.354 56.048 0.084 0.000 1.310 203 H CB 1.944 31.802 29.762 0.159 0.000 1.932 203 H HN -0.049 nan 8.280 nan 0.000 0.507 204 P HA -0.211 nan 4.420 nan 0.000 0.216 204 P C 1.458 178.872 177.300 0.189 0.000 1.157 204 P CA 1.430 64.597 63.100 0.111 0.000 0.880 204 P CB 0.235 31.934 31.700 -0.000 0.000 0.791 205 L N -1.286 120.137 121.223 0.333 0.000 2.261 205 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 205 L C 1.978 178.896 176.870 0.082 0.000 1.114 205 L CA 1.188 56.025 54.840 -0.005 0.000 0.777 205 L CB -0.896 40.828 42.059 -0.557 0.000 0.910 205 L HN 0.099 nan 8.230 nan 0.000 0.440 206 N N 0.516 119.367 118.700 0.252 0.000 2.188 206 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 206 N C 1.955 177.587 175.510 0.203 0.000 1.018 206 N CA 1.447 54.640 53.050 0.239 0.000 0.858 206 N CB -0.073 38.538 38.487 0.208 0.000 0.989 206 N HN 0.312 nan 8.380 nan 0.000 0.426 207 A N 1.146 124.065 122.820 0.165 0.000 1.902 207 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 207 A C 2.396 180.114 177.584 0.223 0.000 1.181 207 A CA 1.805 53.946 52.037 0.174 0.000 0.623 207 A CB -0.726 18.338 19.000 0.107 0.000 0.818 207 A HN 0.308 nan 8.150 nan 0.000 0.443 208 A N -0.436 122.458 122.820 0.123 0.000 1.858 208 A HA -0.034 4.285 4.320 -0.000 0.000 0.216 208 A C 2.226 179.845 177.584 0.058 0.000 1.190 208 A CA 1.871 53.944 52.037 0.060 0.000 0.617 208 A CB -1.132 17.850 19.000 -0.029 0.000 0.827 208 A HN 0.426 nan 8.150 nan 0.000 0.443 209 V N -1.979 117.973 119.914 0.063 0.000 2.324 209 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 209 V C 2.193 178.336 176.094 0.081 0.000 1.060 209 V CA 2.158 64.492 62.300 0.057 0.000 1.042 209 V CB -1.019 30.869 31.823 0.107 0.000 0.650 209 V HN 0.842 nan 8.190 nan 0.000 0.450 210 W N 0.292 121.597 121.300 0.008 0.000 2.354 210 W HA -0.223 4.436 4.660 -0.000 0.000 0.315 210 W C 2.246 178.755 176.519 -0.017 0.000 1.206 210 W CA 1.989 59.342 57.345 0.012 0.000 1.290 210 W CB -0.440 29.045 29.460 0.043 0.000 1.152 210 W HN 0.214 nan 8.180 nan 0.000 0.489 211 L N 1.646 122.974 121.223 0.174 0.000 2.012 211 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 211 L C 2.495 179.202 176.870 -0.272 0.000 1.073 211 L CA 2.928 57.729 54.840 -0.066 0.000 0.748 211 L CB -1.568 40.555 42.059 0.106 0.000 0.891 211 L HN 0.089 nan 8.230 nan 0.000 0.431 212 A N -0.372 122.352 122.820 -0.159 0.000 1.917 212 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 212 A C 2.425 179.873 177.584 -0.226 0.000 1.182 212 A CA 2.125 54.061 52.037 -0.169 0.000 0.633 212 A CB -0.597 18.340 19.000 -0.106 0.000 0.819 212 A HN 0.545 nan 8.150 nan 0.000 0.448 213 R N -0.906 119.440 120.500 -0.258 0.000 2.075 213 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 213 R C 2.263 178.341 176.300 -0.369 0.000 1.126 213 R CA 1.193 57.130 56.100 -0.271 0.000 0.963 213 R CB -0.267 29.885 30.300 -0.248 0.000 0.858 213 R HN 0.285 nan 8.270 nan 0.000 0.435 214 K N 0.580 120.629 120.400 -0.584 0.000 1.991 214 K HA -0.110 4.210 4.320 -0.000 0.000 0.212 214 K C 2.031 178.341 176.600 -0.483 0.000 1.049 214 K CA 1.506 57.409 56.287 -0.640 0.000 0.932 214 K CB -0.184 31.705 32.500 -1.018 0.000 0.717 214 K HN 0.112 nan 8.250 nan 0.000 0.441 215 M N 0.190 119.488 119.600 -0.502 0.000 2.202 215 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 215 M C 2.269 178.415 176.300 -0.256 0.000 1.063 215 M CA 1.403 56.461 55.300 -0.404 0.000 1.097 215 M CB -1.311 31.067 32.600 -0.371 0.000 1.382 215 M HN 0.105 nan 8.290 nan 0.000 0.413 216 A N 0.685 123.367 122.820 -0.229 0.000 1.858 216 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 216 A C 2.330 179.828 177.584 -0.144 0.000 1.190 216 A CA 2.346 54.287 52.037 -0.161 0.000 0.617 216 A CB -1.042 17.872 19.000 -0.144 0.000 0.827 216 A HN 0.604 nan 8.150 nan 0.000 0.443 217 S N -1.080 114.521 115.700 -0.166 0.000 2.547 217 S HA 0.046 4.516 4.470 -0.000 0.000 0.235 217 S C 1.014 175.538 174.600 -0.127 0.000 0.980 217 S CA 1.096 59.215 58.200 -0.136 0.000 0.941 217 S CB -0.219 62.894 63.200 -0.145 0.000 0.763 217 S HN 0.195 nan 8.310 nan 0.000 0.532 218 L N 0.951 122.086 121.223 -0.146 0.000 2.640 218 L HA 0.468 4.808 4.340 -0.000 0.000 0.230 218 L C 1.707 178.525 176.870 -0.087 0.000 1.123 218 L CA 0.632 55.400 54.840 -0.120 0.000 0.900 218 L CB -0.421 41.555 42.059 -0.138 0.000 1.146 218 L HN 0.484 nan 8.230 nan 0.000 0.484 219 G N 0.052 108.803 108.800 -0.083 0.000 2.153 219 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 219 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 219 G C 0.397 175.270 174.900 -0.045 0.000 0.994 219 G CA 0.264 45.330 45.100 -0.056 0.000 0.698 219 G HN 0.464 nan 8.290 nan 0.000 0.521 220 E N 0.302 120.461 120.200 -0.068 0.000 3.651 220 E HA 0.241 4.590 4.350 -0.000 0.000 0.220 220 E C -2.771 173.769 176.600 -0.099 0.000 1.222 220 E CA -1.789 54.577 56.400 -0.057 0.000 1.114 220 E CB 1.512 31.195 29.700 -0.028 0.000 1.278 220 E HN 0.284 nan 8.360 nan 0.000 0.412 221 P HA -0.011 nan 4.420 nan 0.000 0.269 221 P C -0.097 177.150 177.300 -0.089 0.000 1.209 221 P CA -0.054 62.985 63.100 -0.100 0.000 0.776 221 P CB 0.708 32.362 31.700 -0.077 0.000 0.876 222 L N 3.043 124.206 121.223 -0.099 0.000 2.453 222 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 222 L C 1.348 178.185 176.870 -0.055 0.000 1.182 222 L CA 0.076 54.868 54.840 -0.080 0.000 0.858 222 L CB 0.013 42.022 42.059 -0.083 0.000 1.120 222 L HN 0.303 nan 8.230 nan 0.000 0.474 223 R N 1.000 121.477 120.500 -0.040 0.000 2.596 223 R HA 0.291 4.631 4.340 -0.000 0.000 0.267 223 R C 0.036 176.325 176.300 -0.017 0.000 1.026 223 R CA -0.636 55.449 56.100 -0.025 0.000 1.087 223 R CB 1.261 31.552 30.300 -0.015 0.000 1.132 223 R HN 0.621 nan 8.270 nan 0.000 0.531 224 T N -1.265 113.283 114.554 -0.011 0.000 2.930 224 T HA 0.271 4.621 4.350 -0.000 0.000 0.306 224 T C 1.201 175.907 174.700 0.010 0.000 1.045 224 T CA 1.190 63.288 62.100 -0.003 0.000 1.134 224 T CB 0.359 69.225 68.868 -0.003 0.000 0.961 224 T HN 0.744 nan 8.240 nan 0.000 0.545 225 G N 3.634 112.447 108.800 0.023 0.000 2.241 225 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 225 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 225 G C -0.043 174.881 174.900 0.039 0.000 0.998 225 G CA 0.116 45.241 45.100 0.042 0.000 0.621 225 G HN 0.833 nan 8.290 nan 0.000 0.519 226 D N 0.781 121.191 120.400 0.017 0.000 2.378 226 D HA 0.454 5.094 4.640 -0.000 0.000 0.238 226 D C 1.194 177.499 176.300 0.009 0.000 1.180 226 D CA 0.341 54.344 54.000 0.006 0.000 0.895 226 D CB 0.551 41.339 40.800 -0.019 0.000 1.192 226 D HN 0.498 nan 8.370 nan 0.000 0.438 227 I N 0.796 121.361 120.570 -0.008 0.000 2.377 227 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 227 I C -0.008 176.071 176.117 -0.064 0.000 0.987 227 I CA -0.695 60.590 61.300 -0.025 0.000 1.185 227 I CB 1.256 39.231 38.000 -0.041 0.000 1.341 227 I HN 0.021 nan 8.210 nan 0.000 0.455 228 I N 6.665 127.203 120.570 -0.052 0.000 2.411 228 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 228 I C -0.495 175.588 176.117 -0.057 0.000 1.012 228 I CA -0.442 60.828 61.300 -0.051 0.000 1.119 228 I CB 1.591 39.575 38.000 -0.026 0.000 1.261 228 I HN 0.380 nan 8.210 nan 0.000 0.448 229 L N 6.798 127.969 121.223 -0.085 0.000 2.268 229 L HA 0.266 4.605 4.340 -0.000 0.000 0.289 229 L C 0.964 177.830 176.870 -0.008 0.000 1.064 229 L CA -0.340 54.455 54.840 -0.075 0.000 0.824 229 L CB 0.857 42.834 42.059 -0.136 0.000 1.202 229 L HN 0.649 nan 8.230 nan 0.000 0.433 230 T N 0.380 114.939 114.554 0.008 0.000 2.698 230 T HA 0.336 4.686 4.350 -0.000 0.000 0.295 230 T C 0.951 175.673 174.700 0.036 0.000 1.007 230 T CA -0.264 61.857 62.100 0.035 0.000 0.980 230 T CB 1.063 69.950 68.868 0.032 0.000 1.036 230 T HN 0.550 nan 8.240 nan 0.000 0.526 231 G N -0.338 108.487 108.800 0.042 0.000 2.785 231 G HA2 0.423 4.383 3.960 -0.000 0.000 0.256 231 G HA3 0.423 4.383 3.960 -0.000 0.000 0.256 231 G C 0.201 175.123 174.900 0.037 0.000 1.248 231 G CA -0.437 44.687 45.100 0.039 0.000 0.914 231 G HN 1.188 nan 8.290 nan 0.000 0.580 232 A N -0.664 122.180 122.820 0.040 0.000 2.409 232 A HA 0.460 4.780 4.320 -0.000 0.000 0.262 232 A C 1.297 178.905 177.584 0.040 0.000 1.113 232 A CA -0.501 51.557 52.037 0.035 0.000 0.790 232 A CB 0.425 19.441 19.000 0.027 0.000 1.046 232 A HN 0.611 nan 8.150 nan 0.000 0.496 233 L N 2.286 123.530 121.223 0.035 0.000 2.478 233 L HA 0.187 4.527 4.340 -0.000 0.000 0.223 233 L C 1.330 178.225 176.870 0.041 0.000 1.140 233 L CA 0.926 55.788 54.840 0.037 0.000 0.842 233 L CB -0.335 41.743 42.059 0.031 0.000 0.953 233 L HN 0.846 nan 8.230 nan 0.000 0.452 234 G N -1.624 107.195 108.800 0.032 0.000 2.606 234 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 234 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 234 G C -2.989 171.910 174.900 -0.003 0.000 1.360 234 G CA -0.790 44.323 45.100 0.021 0.000 0.783 234 G HN -0.329 nan 8.290 nan 0.000 0.484 235 P HA 0.259 nan 4.420 nan 0.000 0.267 235 P C 0.439 177.711 177.300 -0.047 0.000 1.205 235 P CA -0.040 63.033 63.100 -0.045 0.000 0.765 235 P CB 0.568 32.240 31.700 -0.047 0.000 0.828 236 M N 2.723 122.275 119.600 -0.079 0.000 2.241 236 M HA 0.482 4.962 4.480 -0.000 0.000 0.335 236 M C -0.160 176.071 176.300 -0.114 0.000 1.122 236 M CA -0.566 54.672 55.300 -0.103 0.000 1.164 236 M CB 0.704 33.218 32.600 -0.144 0.000 1.459 236 M HN 0.124 nan 8.290 nan 0.000 0.461 237 V N 0.292 120.141 119.914 -0.108 0.000 2.914 237 V HA 0.933 5.053 4.120 -0.000 0.000 0.314 237 V C -0.161 175.872 176.094 -0.102 0.000 1.084 237 V CA -0.742 61.520 62.300 -0.063 0.000 0.963 237 V CB 1.438 33.305 31.823 0.074 0.000 1.025 237 V HN 1.191 nan 8.190 nan 0.000 0.432 238 A N 3.542 126.321 122.820 -0.068 0.000 2.462 238 A HA 0.626 4.946 4.320 -0.000 0.000 0.243 238 A C -0.033 177.567 177.584 0.026 0.000 1.076 238 A CA -0.114 51.885 52.037 -0.064 0.000 0.773 238 A CB 0.304 19.276 19.000 -0.047 0.000 1.010 238 A HN 1.443 nan 8.150 nan 0.000 0.493 239 V N 3.199 123.092 119.914 -0.035 0.000 2.483 239 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 239 V C -0.152 176.025 176.094 0.139 0.000 1.035 239 V CA -0.569 61.717 62.300 -0.023 0.000 0.896 239 V CB 1.507 33.022 31.823 -0.513 0.000 0.986 239 V HN 1.017 nan 8.190 nan 0.000 0.447 240 N N 1.754 120.500 118.700 0.076 0.000 2.265 240 N HA 0.723 5.463 4.740 -0.000 0.000 0.300 240 N C -0.344 174.912 175.510 -0.423 0.000 1.148 240 N CA -0.574 52.394 53.050 -0.136 0.000 0.772 240 N CB 1.624 40.042 38.487 -0.116 0.000 1.434 240 N HN 0.902 nan 8.380 nan 0.000 0.481 241 A N 0.375 122.522 122.820 -1.122 0.000 2.565 241 A HA 0.399 4.718 4.320 -0.000 0.000 0.237 241 A C 1.527 178.959 177.584 -0.253 0.000 1.053 241 A CA 1.045 52.600 52.037 -0.803 0.000 0.755 241 A CB -0.992 17.518 19.000 -0.817 0.000 0.980 241 A HN 1.088 nan 8.150 nan 0.000 0.506 242 G N 1.748 110.520 108.800 -0.047 0.000 2.320 242 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 242 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 242 G C 0.132 175.057 174.900 0.042 0.000 1.033 242 G CA 0.441 45.540 45.100 -0.001 0.000 0.620 242 G HN 0.908 nan 8.290 nan 0.000 0.517 243 D N 0.595 121.030 120.400 0.058 0.000 2.506 243 D HA 0.345 4.984 4.640 -0.000 0.000 0.234 243 D C 0.835 177.222 176.300 0.144 0.000 1.143 243 D CA 0.501 54.512 54.000 0.018 0.000 0.871 243 D CB 0.453 41.277 40.800 0.040 0.000 1.190 243 D HN 0.511 nan 8.370 nan 0.000 0.459 244 R N 3.200 123.657 120.500 -0.072 0.000 2.412 244 R HA 0.236 4.575 4.340 -0.000 0.000 0.304 244 R C -1.214 175.040 176.300 -0.077 0.000 1.066 244 R CA -0.533 55.587 56.100 0.032 0.000 0.923 244 R CB 0.081 30.382 30.300 0.001 0.000 1.156 244 R HN 0.158 nan 8.270 nan 0.000 0.513 245 F N 1.640 121.674 119.950 0.140 0.000 2.403 245 F HA 0.450 4.977 4.527 -0.000 0.000 0.326 245 F C 0.398 176.239 175.800 0.067 0.000 1.081 245 F CA -0.388 57.679 58.000 0.112 0.000 1.041 245 F CB 1.403 40.496 39.000 0.156 0.000 1.234 245 F HN 0.453 nan 8.300 nan 0.000 0.503 246 E N 0.723 121.076 120.200 0.256 0.000 2.397 246 E HA 0.632 4.982 4.350 -0.000 0.000 0.293 246 E C -1.928 174.737 176.600 0.109 0.000 0.930 246 E CA -0.590 55.882 56.400 0.120 0.000 0.793 246 E CB 1.489 31.239 29.700 0.083 0.000 1.259 246 E HN 0.755 nan 8.360 nan 0.000 0.406 247 A N 4.166 126.986 122.820 -0.000 0.000 2.355 247 A HA 0.686 5.006 4.320 -0.000 0.000 0.324 247 A C -1.255 176.224 177.584 -0.175 0.000 1.117 247 A CA -0.571 51.481 52.037 0.024 0.000 0.785 247 A CB 1.064 20.096 19.000 0.053 0.000 1.254 247 A HN 0.666 nan 8.150 nan 0.000 0.453 248 H N 1.305 120.407 119.070 0.052 0.000 2.658 248 H HA 0.431 4.987 4.556 -0.000 0.000 0.337 248 H C -1.527 173.824 175.328 0.037 0.000 1.009 248 H CA -0.318 55.755 56.048 0.042 0.000 1.231 248 H CB 1.600 31.384 29.762 0.036 0.000 1.508 248 H HN 0.423 nan 8.280 nan 0.000 0.517 249 I N 2.510 123.148 120.570 0.113 0.000 2.359 249 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 249 I C 0.764 176.930 176.117 0.082 0.000 1.018 249 I CA -0.265 61.084 61.300 0.082 0.000 1.173 249 I CB 1.204 39.235 38.000 0.052 0.000 1.326 249 I HN 0.494 nan 8.210 nan 0.000 0.462 250 E N 4.804 125.050 120.200 0.077 0.000 2.829 250 E HA -0.031 4.319 4.350 -0.000 0.000 0.264 250 E C 1.387 178.022 176.600 0.059 0.000 0.922 250 E CA 1.286 57.725 56.400 0.065 0.000 0.960 250 E CB 0.278 30.008 29.700 0.049 0.000 0.918 250 E HN 0.957 nan 8.360 nan 0.000 0.497 251 G N 3.596 112.433 108.800 0.061 0.000 2.196 251 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.268 251 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.268 251 G C 0.731 175.670 174.900 0.065 0.000 0.975 251 G CA 0.808 45.944 45.100 0.060 0.000 0.648 251 G HN 0.593 nan 8.290 nan 0.000 0.538 252 I N -0.714 119.895 120.570 0.065 0.000 3.345 252 I HA 0.559 4.729 4.170 -0.000 0.000 0.258 252 I C 1.478 177.628 176.117 0.055 0.000 1.134 252 I CA 0.838 62.176 61.300 0.064 0.000 1.457 252 I CB 0.600 38.635 38.000 0.059 0.000 1.425 252 I HN 0.626 nan 8.210 nan 0.000 0.461 253 G N 0.360 109.189 108.800 0.048 0.000 2.333 253 G HA2 0.335 4.295 3.960 -0.000 0.000 0.288 253 G HA3 0.335 4.295 3.960 -0.000 0.000 0.288 253 G C -1.495 173.400 174.900 -0.008 0.000 1.286 253 G CA 0.063 45.180 45.100 0.028 0.000 0.865 253 G HN 0.279 nan 8.290 nan 0.000 0.506 254 S N -1.652 114.006 115.700 -0.069 0.000 2.599 254 S HA 0.867 5.337 4.470 -0.000 0.000 0.294 254 S C -0.865 173.651 174.600 -0.141 0.000 1.094 254 S CA -0.543 57.528 58.200 -0.216 0.000 0.931 254 S CB 1.977 64.913 63.200 -0.440 0.000 1.093 254 S HN 1.663 nan 8.310 nan 0.000 0.488 255 V N 0.154 119.980 119.914 -0.146 0.000 2.709 255 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 255 V C -0.103 175.967 176.094 -0.040 0.000 1.062 255 V CA -0.661 61.604 62.300 -0.058 0.000 0.901 255 V CB 1.023 32.841 31.823 -0.008 0.000 1.003 255 V HN 1.370 nan 8.190 nan 0.000 0.425 256 A N 2.853 125.665 122.820 -0.014 0.000 2.435 256 A HA 1.063 5.383 4.320 -0.000 0.000 0.304 256 A C -0.440 177.150 177.584 0.010 0.000 1.064 256 A CA -0.256 51.791 52.037 0.018 0.000 0.727 256 A CB 2.032 21.036 19.000 0.006 0.000 1.284 256 A HN 2.036 nan 8.150 nan 0.000 0.415 257 A N 0.948 123.788 122.820 0.034 0.000 2.517 257 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 257 A C -0.557 176.999 177.584 -0.047 0.000 1.050 257 A CA -0.377 51.609 52.037 -0.084 0.000 0.694 257 A CB 1.259 20.159 19.000 -0.168 0.000 1.277 257 A HN 0.965 nan 8.150 nan 0.000 0.400 258 T N 1.809 116.265 114.554 -0.163 0.000 2.807 258 T HA 0.624 4.973 4.350 -0.000 0.000 0.279 258 T C -0.800 173.787 174.700 -0.188 0.000 0.993 258 T CA -0.031 62.041 62.100 -0.047 0.000 0.970 258 T CB 0.485 69.344 68.868 -0.015 0.000 0.950 258 T HN 0.337 nan 8.240 nan 0.000 0.441 259 F N 2.380 122.389 119.950 0.097 0.000 2.408 259 F HA 0.434 4.961 4.527 -0.000 0.000 0.344 259 F C 1.555 177.403 175.800 0.080 0.000 1.112 259 F CA -0.636 57.435 58.000 0.119 0.000 1.096 259 F CB 1.237 40.392 39.000 0.258 0.000 1.129 259 F HN 0.684 nan 8.300 nan 0.000 0.486 260 S N 2.106 117.939 115.700 0.221 0.000 2.423 260 S HA 0.587 5.057 4.470 -0.000 0.000 0.244 260 S C 0.087 174.773 174.600 0.143 0.000 1.267 260 S CA -0.373 57.911 58.200 0.140 0.000 0.988 260 S CB 0.388 63.657 63.200 0.115 0.000 0.978 260 S HN 0.585 nan 8.310 nan 0.000 0.506 261 S N 0.000 115.760 115.700 0.100 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.226 58.200 0.043 0.000 1.107 261 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517