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 2c14_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFTPANRAYP YTRLRRNRRD DFSRRLVREN VLTVDDLILP VFVLDGVNQR DATA SEQUENCE ESIPSMPGVE RLSIDQLLIE AEEWVALGIP ALALFPVTPV EKKSLDAAEA DATA SEQUENCE YNPEGIAQRA TRALRERFPE LGIITDVALD PFTTHGQDGI LDDDGYVLND DATA SEQUENCE VSIDVLVRQA LSHAEAGAQV VAPSDMMDGR IGAIREALES AGHTNVRVMA DATA SEQUENCE YSAXYASAYY GPFRDAVGSA XXXXXXNKAT YQMDPANSDE ALHEVAADLA DATA SEQUENCE EGADMVMVKP GMPYLDIVRR VKDEFRAPTF VYQVSGEYAM HMGAIQNGWL DATA SEQUENCE AESVILESLT AFKRAGADGI LTYFAKQAAE QLRRG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.708 174.600 0.180 0.000 1.055 2 S CA 0.000 58.253 58.200 0.089 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 F N 1.255 121.202 119.950 -0.004 0.000 2.536 3 F HA 0.702 5.229 4.527 0.000 0.000 0.322 3 F C -0.761 175.039 175.800 -0.001 0.000 1.144 3 F CA -0.130 57.869 58.000 -0.002 0.000 0.924 3 F CB 2.221 41.220 39.000 -0.002 0.000 1.181 3 F HN 0.745 nan 8.300 nan 0.000 0.438 4 T N 8.192 122.301 114.554 -0.741 0.000 2.809 4 T HA 0.293 4.643 4.350 0.000 0.000 0.296 4 T C -1.932 172.158 174.700 -1.017 0.000 1.015 4 T CA -1.027 60.672 62.100 -0.668 0.000 0.954 4 T CB 1.522 70.208 68.868 -0.304 0.000 0.950 4 T HN 0.377 nan 8.240 nan 0.000 0.450 5 P HA 0.129 nan 4.420 nan 0.000 0.226 5 P C 0.799 177.968 177.300 -0.219 0.000 1.153 5 P CA 0.489 63.284 63.100 -0.508 0.000 0.777 5 P CB 0.038 31.635 31.700 -0.172 0.000 0.794 6 A N -0.329 122.370 122.820 -0.201 0.000 2.832 6 A HA -0.312 4.008 4.320 0.000 0.000 0.280 6 A C 0.718 178.272 177.584 -0.051 0.000 1.464 6 A CA 1.088 53.061 52.037 -0.108 0.000 0.804 6 A CB -2.924 16.022 19.000 -0.089 0.000 1.020 6 A HN 0.490 nan 8.150 nan 0.000 0.563 7 N N -2.339 116.337 118.700 -0.039 0.000 2.714 7 N HA -0.220 4.520 4.740 0.000 0.000 0.250 7 N C 0.007 175.536 175.510 0.031 0.000 1.117 7 N CA 0.981 54.030 53.050 -0.002 0.000 0.719 7 N CB -0.778 37.704 38.487 -0.008 0.000 1.081 7 N HN 0.890 nan 8.380 nan 0.000 0.557 8 R N 0.712 121.235 120.500 0.039 0.000 2.537 8 R HA 0.525 4.865 4.340 0.000 0.000 0.280 8 R C 0.001 176.364 176.300 0.104 0.000 1.058 8 R CA 0.538 56.683 56.100 0.076 0.000 1.057 8 R CB 0.882 31.229 30.300 0.078 0.000 0.973 8 R HN 0.205 nan 8.270 nan 0.000 0.438 9 A N 2.780 125.686 122.820 0.143 0.000 2.517 9 A HA 0.218 4.538 4.320 0.000 0.000 0.297 9 A C -1.488 176.184 177.584 0.147 0.000 1.050 9 A CA -0.783 51.346 52.037 0.154 0.000 0.694 9 A CB 0.800 19.893 19.000 0.156 0.000 1.277 9 A HN 0.727 nan 8.150 nan 0.000 0.400 10 Y N 4.283 124.579 120.300 -0.007 0.000 2.702 10 Y HA 0.293 4.843 4.550 0.000 0.000 0.336 10 Y C -0.993 174.784 175.900 -0.206 0.000 1.235 10 Y CA -0.026 58.024 58.100 -0.082 0.000 1.492 10 Y CB 0.878 39.302 38.460 -0.059 0.000 1.308 10 Y HN 0.547 nan 8.280 nan 0.000 0.589 11 P HA -0.013 nan 4.420 nan 0.000 0.261 11 P C 0.441 177.394 177.300 -0.578 0.000 1.268 11 P CA 0.669 63.088 63.100 -1.135 0.000 0.833 11 P CB 0.114 31.083 31.700 -1.218 0.000 1.231 12 Y N 1.008 121.216 120.300 -0.154 0.000 2.145 12 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 12 Y C 1.342 177.222 175.900 -0.034 0.000 1.145 12 Y CA 0.932 58.987 58.100 -0.076 0.000 1.148 12 Y CB -1.619 36.812 38.460 -0.047 0.000 0.981 12 Y HN -0.139 nan 8.280 nan 0.000 0.507 13 T N 3.066 117.693 114.554 0.121 0.000 2.728 13 T HA 0.452 4.803 4.350 0.000 0.000 0.296 13 T C -0.117 174.643 174.700 0.098 0.000 0.940 13 T CA -0.593 61.568 62.100 0.101 0.000 1.013 13 T CB 0.346 69.283 68.868 0.114 0.000 0.912 13 T HN 0.073 nan 8.240 nan 0.000 0.484 14 R N 3.430 123.980 120.500 0.082 0.000 2.412 14 R HA 0.327 4.667 4.340 0.000 0.000 0.304 14 R C 0.831 177.170 176.300 0.065 0.000 1.066 14 R CA -0.470 55.692 56.100 0.104 0.000 0.923 14 R CB 0.960 31.310 30.300 0.082 0.000 1.156 14 R HN 0.575 nan 8.270 nan 0.000 0.513 15 L N 1.817 123.076 121.223 0.060 0.000 2.456 15 L HA -0.088 4.252 4.340 0.000 0.000 0.224 15 L C 1.958 178.834 176.870 0.011 0.000 1.148 15 L CA 1.228 56.086 54.840 0.031 0.000 0.825 15 L CB -0.184 41.890 42.059 0.025 0.000 0.937 15 L HN 0.426 nan 8.230 nan 0.000 0.450 16 R N -0.334 120.175 120.500 0.016 0.000 2.235 16 R HA -0.057 4.283 4.340 0.000 0.000 0.213 16 R C 2.245 178.539 176.300 -0.009 0.000 1.059 16 R CA 0.420 56.521 56.100 0.000 0.000 0.997 16 R CB -0.116 30.189 30.300 0.007 0.000 0.884 16 R HN 0.388 nan 8.270 nan 0.000 0.462 17 R N 0.568 121.067 120.500 -0.001 0.000 2.080 17 R HA -0.102 4.238 4.340 0.000 0.000 0.236 17 R C 1.623 177.895 176.300 -0.048 0.000 1.137 17 R CA 1.366 57.460 56.100 -0.010 0.000 0.943 17 R CB -0.353 29.951 30.300 0.006 0.000 0.846 17 R HN 0.215 nan 8.270 nan 0.000 0.431 18 N N 0.696 119.361 118.700 -0.058 0.000 2.381 18 N HA -0.092 4.648 4.740 0.000 0.000 0.182 18 N C 1.438 176.868 175.510 -0.134 0.000 1.025 18 N CA 0.925 53.910 53.050 -0.110 0.000 0.888 18 N CB -0.069 38.371 38.487 -0.077 0.000 0.965 18 N HN 0.249 nan 8.380 nan 0.000 0.438 19 R N 0.127 120.576 120.500 -0.086 0.000 2.299 19 R HA 0.098 4.438 4.340 0.000 0.000 0.197 19 R C 1.749 178.002 176.300 -0.077 0.000 0.971 19 R CA 0.084 56.137 56.100 -0.077 0.000 1.030 19 R CB 0.121 30.392 30.300 -0.048 0.000 0.932 19 R HN 0.018 nan 8.270 nan 0.000 0.477 20 R N 1.299 121.751 120.500 -0.081 0.000 2.096 20 R HA -0.042 4.298 4.340 0.000 0.000 0.235 20 R C -0.220 176.052 176.300 -0.046 0.000 1.127 20 R CA 1.435 57.506 56.100 -0.048 0.000 0.968 20 R CB 0.111 30.397 30.300 -0.024 0.000 0.861 20 R HN 0.051 nan 8.270 nan 0.000 0.440 21 D N -1.282 119.051 120.400 -0.112 0.000 2.671 21 D HA 0.056 4.696 4.640 0.000 0.000 0.232 21 D C -0.281 175.943 176.300 -0.126 0.000 1.114 21 D CA -0.434 53.525 54.000 -0.068 0.000 0.858 21 D CB 1.706 42.521 40.800 0.024 0.000 1.544 21 D HN -0.076 nan 8.370 nan 0.000 0.471 22 D N 0.738 121.129 120.400 -0.013 0.000 2.133 22 D HA -0.239 4.401 4.640 0.000 0.000 0.192 22 D C 1.928 178.218 176.300 -0.017 0.000 1.001 22 D CA 1.651 55.649 54.000 -0.003 0.000 0.844 22 D CB -0.136 40.693 40.800 0.048 0.000 0.944 22 D HN 0.492 nan 8.370 nan 0.000 0.447 23 F N 0.712 120.664 119.950 0.003 0.000 2.161 23 F HA -0.136 4.391 4.527 0.000 0.000 0.300 23 F C 2.309 178.111 175.800 0.004 0.000 1.089 23 F CA 1.842 59.844 58.000 0.004 0.000 1.282 23 F CB -1.105 37.897 39.000 0.004 0.000 1.010 23 F HN 0.039 nan 8.300 nan 0.000 0.485 24 S N 0.597 115.568 115.700 -1.215 0.000 2.395 24 S HA -0.018 4.452 4.470 0.000 0.000 0.225 24 S C 1.977 176.373 174.600 -0.339 0.000 1.027 24 S CA 0.394 58.085 58.200 -0.848 0.000 0.965 24 S CB -0.673 61.970 63.200 -0.928 0.000 0.812 24 S HN 0.489 nan 8.310 nan 0.000 0.482 25 R N 1.427 121.766 120.500 -0.269 0.000 2.091 25 R HA 0.013 4.353 4.340 0.000 0.000 0.238 25 R C 2.725 178.974 176.300 -0.085 0.000 1.136 25 R CA 1.621 57.639 56.100 -0.137 0.000 0.959 25 R CB -0.340 29.898 30.300 -0.102 0.000 0.856 25 R HN 0.462 nan 8.270 nan 0.000 0.437 26 R N 0.520 120.980 120.500 -0.066 0.000 2.081 26 R HA -0.078 4.262 4.340 0.000 0.000 0.235 26 R C 2.412 178.709 176.300 -0.006 0.000 1.131 26 R CA 1.148 57.239 56.100 -0.015 0.000 0.960 26 R CB -0.360 29.956 30.300 0.026 0.000 0.856 26 R HN 0.216 nan 8.270 nan 0.000 0.436 27 L N 0.493 121.710 121.223 -0.010 0.000 2.056 27 L HA -0.122 4.218 4.340 0.000 0.000 0.207 27 L C 2.305 179.171 176.870 -0.007 0.000 1.078 27 L CA 1.025 55.872 54.840 0.011 0.000 0.749 27 L CB -0.347 41.734 42.059 0.036 0.000 0.901 27 L HN 0.167 nan 8.230 nan 0.000 0.433 28 V N -2.730 117.164 119.914 -0.034 0.000 3.608 28 V HA 0.066 4.187 4.120 0.000 0.000 0.269 28 V C 1.295 177.375 176.094 -0.024 0.000 1.245 28 V CA -0.276 62.008 62.300 -0.027 0.000 1.138 28 V CB -0.671 31.129 31.823 -0.038 0.000 0.841 28 V HN 0.264 nan 8.190 nan 0.000 0.451 29 R N 1.453 121.938 120.500 -0.025 0.000 2.480 29 R HA 0.006 4.346 4.340 0.000 0.000 0.303 29 R C 1.087 177.378 176.300 -0.016 0.000 0.985 29 R CA 0.622 56.709 56.100 -0.023 0.000 1.051 29 R CB 0.271 30.559 30.300 -0.020 0.000 0.935 29 R HN 0.591 nan 8.270 nan 0.000 0.410 30 E N 2.583 122.772 120.200 -0.019 0.000 2.158 30 E HA -0.036 4.314 4.350 0.000 0.000 0.191 30 E C -0.092 176.500 176.600 -0.013 0.000 0.982 30 E CA 0.718 57.109 56.400 -0.015 0.000 0.823 30 E CB 0.205 29.894 29.700 -0.019 0.000 0.766 30 E HN 0.586 nan 8.360 nan 0.000 0.468 31 N N 0.010 118.700 118.700 -0.016 0.000 2.277 31 N HA 0.312 5.052 4.740 0.000 0.000 0.286 31 N C -1.728 173.774 175.510 -0.013 0.000 1.140 31 N CA -0.349 52.692 53.050 -0.015 0.000 0.799 31 N CB 3.177 41.654 38.487 -0.018 0.000 1.596 31 N HN -0.121 nan 8.380 nan 0.000 0.473 32 V N 1.916 121.824 119.914 -0.010 0.000 2.668 32 V HA 0.400 4.520 4.120 0.000 0.000 0.304 32 V C -1.083 175.008 176.094 -0.005 0.000 1.071 32 V CA -0.787 61.509 62.300 -0.007 0.000 0.894 32 V CB 1.760 33.580 31.823 -0.004 0.000 1.008 32 V HN 0.576 nan 8.190 nan 0.000 0.425 33 L N 6.823 128.044 121.223 -0.003 0.000 2.453 33 L HA 0.709 5.049 4.340 0.000 0.000 0.272 33 L C 0.555 177.426 176.870 0.002 0.000 1.182 33 L CA 1.555 56.397 54.840 0.002 0.000 0.858 33 L CB 1.301 43.365 42.059 0.009 0.000 1.120 33 L HN 1.057 nan 8.230 nan 0.000 0.474 34 T N 0.943 115.496 114.554 -0.000 0.000 2.907 34 T HA 0.270 4.621 4.350 0.000 0.000 0.290 34 T C 0.699 175.400 174.700 0.001 0.000 1.066 34 T CA -0.158 61.943 62.100 0.002 0.000 1.012 34 T CB 1.185 70.053 68.868 0.001 0.000 1.184 34 T HN 0.362 nan 8.240 nan 0.000 0.522 35 V N 0.885 120.802 119.914 0.005 0.000 2.720 35 V HA -0.074 4.046 4.120 0.000 0.000 0.256 35 V C 1.715 177.806 176.094 -0.004 0.000 1.082 35 V CA 2.110 64.412 62.300 0.003 0.000 1.101 35 V CB -1.100 30.730 31.823 0.011 0.000 0.693 35 V HN 0.897 nan 8.190 nan 0.000 0.479 36 D N 0.358 120.756 120.400 -0.003 0.000 2.265 36 D HA -0.136 4.504 4.640 0.000 0.000 0.208 36 D C 1.536 177.829 176.300 -0.011 0.000 0.977 36 D CA 1.365 55.363 54.000 -0.003 0.000 0.871 36 D CB -0.198 40.601 40.800 -0.002 0.000 0.925 36 D HN 0.547 nan 8.370 nan 0.000 0.485 37 D N -0.374 120.013 120.400 -0.022 0.000 2.339 37 D HA 0.076 4.716 4.640 0.000 0.000 0.217 37 D C 0.413 176.686 176.300 -0.046 0.000 1.050 37 D CA 0.063 54.037 54.000 -0.043 0.000 0.856 37 D CB 0.764 41.540 40.800 -0.041 0.000 0.922 37 D HN 0.225 nan 8.370 nan 0.000 0.518 38 L N 1.180 122.378 121.223 -0.040 0.000 2.307 38 L HA 0.484 4.824 4.340 0.000 0.000 0.284 38 L C -0.107 176.700 176.870 -0.104 0.000 1.023 38 L CA -0.566 54.232 54.840 -0.070 0.000 0.810 38 L CB 2.144 44.170 42.059 -0.055 0.000 1.231 38 L HN -0.328 nan 8.230 nan 0.000 0.423 39 I N 4.002 124.475 120.570 -0.162 0.000 2.436 39 I HA 0.291 4.461 4.170 0.000 0.000 0.289 39 I C -0.797 175.123 176.117 -0.329 0.000 1.010 39 I CA -0.666 60.500 61.300 -0.224 0.000 1.098 39 I CB 2.353 40.220 38.000 -0.221 0.000 1.266 39 I HN 0.368 nan 8.210 nan 0.000 0.434 40 L N 9.871 130.869 121.223 -0.375 0.000 2.262 40 L HA 0.590 4.930 4.340 0.000 0.000 0.288 40 L C -2.540 174.044 176.870 -0.476 0.000 1.035 40 L CA -1.720 52.828 54.840 -0.487 0.000 0.820 40 L CB 0.697 42.349 42.059 -0.679 0.000 1.204 40 L HN 0.240 nan 8.230 nan 0.000 0.424 41 P HA 0.292 nan 4.420 nan 0.000 0.275 41 P C -1.429 175.673 177.300 -0.330 0.000 1.227 41 P CA -0.246 62.656 63.100 -0.330 0.000 0.781 41 P CB 1.225 32.637 31.700 -0.480 0.000 0.906 42 V N 0.091 119.856 119.914 -0.249 0.000 2.760 42 V HA 0.594 4.714 4.120 0.000 0.000 0.309 42 V C -1.094 174.870 176.094 -0.216 0.000 1.077 42 V CA -0.932 61.233 62.300 -0.226 0.000 0.910 42 V CB 1.548 33.303 31.823 -0.113 0.000 1.008 42 V HN 0.151 nan 8.190 nan 0.000 0.424 43 F N 3.140 123.184 119.950 0.156 0.000 2.405 43 F HA 0.705 5.232 4.527 0.000 0.000 0.355 43 F C 0.302 176.149 175.800 0.079 0.000 1.121 43 F CA -0.713 57.351 58.000 0.106 0.000 1.112 43 F CB 1.787 40.791 39.000 0.007 0.000 1.126 43 F HN 0.386 nan 8.300 nan 0.000 0.481 44 V N 5.561 125.615 119.914 0.232 0.000 2.384 44 V HA 0.379 4.499 4.120 0.000 0.000 0.287 44 V C 0.171 176.333 176.094 0.113 0.000 1.020 44 V CA -0.855 61.532 62.300 0.146 0.000 0.850 44 V CB 1.331 33.215 31.823 0.102 0.000 0.987 44 V HN 0.574 nan 8.190 nan 0.000 0.436 45 L N 2.523 123.800 121.223 0.090 0.000 2.439 45 L HA 0.387 4.727 4.340 0.000 0.000 0.259 45 L C 1.367 178.267 176.870 0.049 0.000 1.129 45 L CA -0.267 54.607 54.840 0.057 0.000 0.803 45 L CB 0.723 42.809 42.059 0.045 0.000 1.161 45 L HN 0.608 nan 8.230 nan 0.000 0.462 46 D N -0.047 120.375 120.400 0.036 0.000 2.234 46 D HA 0.011 4.651 4.640 0.000 0.000 0.205 46 D C 1.008 177.323 176.300 0.026 0.000 0.962 46 D CA 0.767 54.787 54.000 0.032 0.000 0.855 46 D CB 0.350 41.166 40.800 0.026 0.000 0.951 46 D HN 0.603 nan 8.370 nan 0.000 0.500 47 G N -0.462 108.352 108.800 0.023 0.000 2.666 47 G HA2 0.413 4.373 3.960 0.000 0.000 0.207 47 G HA3 0.413 4.373 3.960 0.000 0.000 0.207 47 G C -0.818 174.094 174.900 0.019 0.000 1.481 47 G CA -0.132 44.978 45.100 0.018 0.000 1.071 47 G HN 0.146 nan 8.290 nan 0.000 0.572 48 V N -0.553 119.371 119.914 0.016 0.000 2.932 48 V HA 0.515 4.635 4.120 0.000 0.000 0.307 48 V C 0.259 176.360 176.094 0.013 0.000 1.147 48 V CA -0.154 62.155 62.300 0.015 0.000 0.951 48 V CB 1.479 33.309 31.823 0.011 0.000 1.031 48 V HN 1.031 nan 8.190 nan 0.000 0.426 49 N N 3.552 122.260 118.700 0.013 0.000 2.735 49 N HA -0.152 4.588 4.740 0.000 0.000 0.248 49 N C -0.349 175.169 175.510 0.013 0.000 1.083 49 N CA 0.721 53.778 53.050 0.011 0.000 0.703 49 N CB -0.160 38.332 38.487 0.007 0.000 1.005 49 N HN 0.752 nan 8.380 nan 0.000 0.550 50 Q N 0.591 120.402 119.800 0.018 0.000 2.337 50 Q HA 0.511 4.851 4.340 0.000 0.000 0.266 50 Q C -0.475 175.542 176.000 0.028 0.000 1.023 50 Q CA -0.320 55.494 55.803 0.019 0.000 0.829 50 Q CB 2.223 30.973 28.738 0.019 0.000 1.306 50 Q HN 0.247 nan 8.270 nan 0.000 0.449 51 R N 1.041 121.556 120.500 0.025 0.000 2.771 51 R HA 0.561 4.901 4.340 0.000 0.000 0.274 51 R C -0.868 175.444 176.300 0.021 0.000 0.987 51 R CA -0.692 55.428 56.100 0.034 0.000 0.908 51 R CB 2.322 32.646 30.300 0.039 0.000 1.213 51 R HN 0.573 nan 8.270 nan 0.000 0.468 52 E N 0.461 120.672 120.200 0.019 0.000 2.314 52 E HA 0.325 4.675 4.350 0.000 0.000 0.272 52 E C -1.095 175.502 176.600 -0.006 0.000 0.884 52 E CA -0.608 55.791 56.400 -0.002 0.000 0.753 52 E CB 2.652 32.339 29.700 -0.021 0.000 1.213 52 E HN 0.356 nan 8.360 nan 0.000 0.432 53 S N 1.470 117.162 115.700 -0.014 0.000 2.632 53 S HA 0.475 4.945 4.470 0.000 0.000 0.271 53 S C -0.041 174.527 174.600 -0.054 0.000 1.260 53 S CA -0.467 57.722 58.200 -0.018 0.000 1.010 53 S CB 0.480 63.676 63.200 -0.006 0.000 0.965 53 S HN 0.312 nan 8.310 nan 0.000 0.534 54 I N 2.875 123.404 120.570 -0.068 0.000 2.410 54 I HA 0.277 4.447 4.170 0.000 0.000 0.286 54 I C -1.860 174.209 176.117 -0.079 0.000 1.009 54 I CA -2.220 59.010 61.300 -0.117 0.000 1.111 54 I CB 2.086 39.963 38.000 -0.205 0.000 1.262 54 I HN 0.418 nan 8.210 nan 0.000 0.443 55 P HA -0.154 nan 4.420 nan 0.000 0.216 55 P C 1.242 178.520 177.300 -0.036 0.000 1.150 55 P CA 1.192 64.265 63.100 -0.046 0.000 0.837 55 P CB 0.162 31.835 31.700 -0.046 0.000 0.786 56 S N -2.636 113.034 115.700 -0.050 0.000 2.575 56 S HA 0.187 4.657 4.470 0.000 0.000 0.215 56 S C 0.868 175.467 174.600 -0.002 0.000 0.966 56 S CA -0.015 58.170 58.200 -0.026 0.000 0.911 56 S CB -0.698 62.483 63.200 -0.031 0.000 0.780 56 S HN 0.019 nan 8.310 nan 0.000 0.514 57 M N 3.088 122.681 119.600 -0.012 0.000 2.236 57 M HA 0.363 4.843 4.480 0.000 0.000 0.228 57 M C -2.966 173.413 176.300 0.131 0.000 0.906 57 M CA -1.866 53.475 55.300 0.068 0.000 0.761 57 M CB 1.640 34.178 32.600 -0.104 0.000 1.439 57 M HN -0.081 nan 8.290 nan 0.000 0.394 58 P HA 0.042 nan 4.420 nan 0.000 0.264 58 P C 0.978 178.396 177.300 0.197 0.000 1.193 58 P CA 1.262 64.429 63.100 0.111 0.000 0.763 58 P CB 0.782 32.513 31.700 0.051 0.000 0.810 59 G N 1.661 110.544 108.800 0.139 0.000 2.199 59 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 59 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 59 G C -0.049 174.937 174.900 0.143 0.000 0.982 59 G CA -0.013 45.184 45.100 0.160 0.000 0.632 59 G HN 0.547 nan 8.290 nan 0.000 0.529 60 V N 1.289 121.260 119.914 0.095 0.000 2.439 60 V HA 0.550 4.670 4.120 0.000 0.000 0.282 60 V C 0.299 176.431 176.094 0.063 0.000 1.039 60 V CA -0.477 61.849 62.300 0.044 0.000 0.913 60 V CB 1.574 33.347 31.823 -0.083 0.000 0.983 60 V HN 0.387 nan 8.190 nan 0.000 0.460 61 E N 3.826 124.094 120.200 0.113 0.000 2.191 61 E HA 0.514 4.864 4.350 0.000 0.000 0.274 61 E C -0.656 176.035 176.600 0.152 0.000 0.948 61 E CA -0.854 55.608 56.400 0.104 0.000 0.802 61 E CB 1.937 31.703 29.700 0.110 0.000 1.137 61 E HN 0.554 nan 8.360 nan 0.000 0.397 62 R N 2.100 122.659 120.500 0.098 0.000 2.441 62 R HA 0.450 4.790 4.340 0.000 0.000 0.284 62 R C -0.396 175.975 176.300 0.119 0.000 1.070 62 R CA -0.244 55.936 56.100 0.134 0.000 1.047 62 R CB 0.483 30.811 30.300 0.046 0.000 1.016 62 R HN 0.332 nan 8.270 nan 0.000 0.477 63 L N 1.307 122.615 121.223 0.141 0.000 2.410 63 L HA 0.343 4.683 4.340 0.000 0.000 0.270 63 L C 0.268 177.195 176.870 0.095 0.000 0.983 63 L CA -1.008 53.901 54.840 0.113 0.000 0.822 63 L CB 2.136 44.280 42.059 0.142 0.000 1.285 63 L HN 0.755 nan 8.230 nan 0.000 0.409 64 S N 1.389 117.129 115.700 0.067 0.000 2.580 64 S HA 0.269 4.739 4.470 0.000 0.000 0.266 64 S C 1.205 175.841 174.600 0.061 0.000 1.354 64 S CA -0.519 57.714 58.200 0.056 0.000 1.008 64 S CB 0.925 64.148 63.200 0.038 0.000 0.898 64 S HN 0.551 nan 8.310 nan 0.000 0.555 65 I N 1.459 122.062 120.570 0.055 0.000 2.208 65 I HA -0.222 3.948 4.170 0.000 0.000 0.245 65 I C 2.501 178.649 176.117 0.052 0.000 1.097 65 I CA 1.800 63.135 61.300 0.059 0.000 1.363 65 I CB -0.657 37.372 38.000 0.049 0.000 1.051 65 I HN 0.853 nan 8.210 nan 0.000 0.413 66 D N 0.724 121.145 120.400 0.036 0.000 2.123 66 D HA -0.257 4.384 4.640 0.000 0.000 0.196 66 D C 1.831 178.144 176.300 0.021 0.000 0.992 66 D CA 1.342 55.357 54.000 0.025 0.000 0.833 66 D CB -0.528 40.281 40.800 0.015 0.000 0.954 66 D HN 0.380 nan 8.370 nan 0.000 0.455 67 Q N -0.001 119.814 119.800 0.024 0.000 2.119 67 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 67 Q C 2.486 178.483 176.000 -0.004 0.000 0.972 67 Q CA 0.324 56.133 55.803 0.010 0.000 0.847 67 Q CB -0.535 28.218 28.738 0.025 0.000 0.903 67 Q HN 0.335 nan 8.270 nan 0.000 0.433 68 L N 0.729 121.979 121.223 0.044 0.000 2.012 68 L HA -0.168 4.172 4.340 0.000 0.000 0.210 68 L C 2.128 179.008 176.870 0.016 0.000 1.073 68 L CA 1.548 56.432 54.840 0.073 0.000 0.748 68 L CB -0.702 41.444 42.059 0.144 0.000 0.891 68 L HN 0.141 nan 8.230 nan 0.000 0.431 69 L N -1.160 120.108 121.223 0.075 0.000 2.046 69 L HA -0.245 4.095 4.340 0.000 0.000 0.208 69 L C 2.515 179.446 176.870 0.102 0.000 1.077 69 L CA 1.522 56.464 54.840 0.170 0.000 0.747 69 L CB -0.519 41.617 42.059 0.128 0.000 0.896 69 L HN 0.289 nan 8.230 nan 0.000 0.432 70 I N -0.504 120.060 120.570 -0.011 0.000 2.179 70 I HA -0.257 3.913 4.170 0.000 0.000 0.242 70 I C 2.618 178.601 176.117 -0.223 0.000 1.088 70 I CA 1.187 62.447 61.300 -0.067 0.000 1.357 70 I CB -0.332 37.632 38.000 -0.061 0.000 1.051 70 I HN 0.257 nan 8.210 nan 0.000 0.409 71 E N 0.944 120.904 120.200 -0.401 0.000 2.106 71 E HA -0.171 4.179 4.350 0.000 0.000 0.192 71 E C 2.338 178.125 176.600 -1.356 0.000 0.984 71 E CA 1.351 57.237 56.400 -0.856 0.000 0.806 71 E CB -0.323 28.775 29.700 -1.003 0.000 0.750 71 E HN 0.507 nan 8.360 nan 0.000 0.458 72 A N 1.398 123.602 122.820 -1.025 0.000 2.019 72 A HA -0.229 4.091 4.320 0.000 0.000 0.219 72 A C 2.044 179.187 177.584 -0.735 0.000 1.164 72 A CA 1.472 53.048 52.037 -0.767 0.000 0.644 72 A CB -0.469 18.237 19.000 -0.491 0.000 0.805 72 A HN 0.229 nan 8.150 nan 0.000 0.449 73 E N -0.749 119.190 120.200 -0.435 0.000 2.065 73 E HA -0.286 4.064 4.350 0.000 0.000 0.201 73 E C 2.046 178.528 176.600 -0.196 0.000 1.016 73 E CA 1.754 58.054 56.400 -0.166 0.000 0.818 73 E CB -0.107 29.610 29.700 0.027 0.000 0.749 73 E HN 0.818 nan 8.360 nan 0.000 0.453 74 E N -0.449 119.584 120.200 -0.278 0.000 2.107 74 E HA -0.166 4.184 4.350 0.000 0.000 0.191 74 E C 1.732 178.292 176.600 -0.067 0.000 0.982 74 E CA 1.078 57.371 56.400 -0.178 0.000 0.809 74 E CB -0.011 29.572 29.700 -0.195 0.000 0.756 74 E HN 0.328 nan 8.360 nan 0.000 0.459 75 W N 0.168 121.398 121.300 -0.116 0.000 2.358 75 W HA -0.107 4.553 4.660 0.000 0.000 0.303 75 W C 2.109 178.544 176.519 -0.140 0.000 1.208 75 W CA 0.368 57.640 57.345 -0.123 0.000 1.274 75 W CB -1.180 28.192 29.460 -0.146 0.000 1.138 75 W HN 0.051 nan 8.180 nan 0.000 0.515 76 V N 1.043 120.943 119.914 -0.024 0.000 2.358 76 V HA -0.246 3.874 4.120 0.000 0.000 0.246 76 V C 2.596 178.689 176.094 -0.002 0.000 1.047 76 V CA 2.205 64.467 62.300 -0.065 0.000 1.035 76 V CB -1.476 30.226 31.823 -0.202 0.000 0.658 76 V HN 0.123 nan 8.190 nan 0.000 0.452 77 A N -0.407 122.411 122.820 -0.003 0.000 1.972 77 A HA -0.143 4.177 4.320 0.000 0.000 0.219 77 A C 2.134 179.737 177.584 0.033 0.000 1.169 77 A CA 1.621 53.669 52.037 0.019 0.000 0.635 77 A CB -0.495 18.511 19.000 0.011 0.000 0.810 77 A HN 0.526 nan 8.150 nan 0.000 0.446 78 L N -1.502 119.751 121.223 0.050 0.000 2.478 78 L HA 0.122 4.462 4.340 0.000 0.000 0.223 78 L C 1.749 178.646 176.870 0.045 0.000 1.140 78 L CA 0.651 55.526 54.840 0.059 0.000 0.842 78 L CB -0.161 41.954 42.059 0.093 0.000 0.953 78 L HN 0.604 nan 8.230 nan 0.000 0.452 79 G N 0.421 109.243 108.800 0.038 0.000 2.141 79 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 79 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 79 G C 0.284 175.194 174.900 0.017 0.000 0.982 79 G CA -0.355 44.761 45.100 0.026 0.000 0.662 79 G HN 0.252 nan 8.290 nan 0.000 0.527 80 I N 2.124 122.707 120.570 0.021 0.000 2.752 80 I HA 0.054 4.224 4.170 0.000 0.000 0.286 80 I C 0.149 176.253 176.117 -0.022 0.000 1.180 80 I CA -0.955 60.337 61.300 -0.012 0.000 1.404 80 I CB 0.896 38.875 38.000 -0.035 0.000 1.389 80 I HN 0.021 nan 8.210 nan 0.000 0.549 81 P HA 0.002 nan 4.420 nan 0.000 0.222 81 P C 0.053 177.329 177.300 -0.040 0.000 1.153 81 P CA 0.786 63.873 63.100 -0.022 0.000 0.798 81 P CB 0.466 32.160 31.700 -0.009 0.000 0.796 82 A N -0.703 122.072 122.820 -0.076 0.000 2.589 82 A HA 0.638 4.958 4.320 0.000 0.000 0.296 82 A C -1.311 176.175 177.584 -0.164 0.000 1.062 82 A CA -0.666 51.309 52.037 -0.104 0.000 0.686 82 A CB 0.678 19.613 19.000 -0.108 0.000 1.282 82 A HN -0.035 nan 8.150 nan 0.000 0.404 83 L N 0.999 122.123 121.223 -0.165 0.000 2.331 83 L HA 0.782 5.122 4.340 0.000 0.000 0.275 83 L C 0.433 177.169 176.870 -0.223 0.000 1.022 83 L CA -0.808 53.899 54.840 -0.221 0.000 0.812 83 L CB 1.990 43.950 42.059 -0.165 0.000 1.257 83 L HN 0.857 nan 8.230 nan 0.000 0.435 84 A N 4.094 126.760 122.820 -0.256 0.000 2.267 84 A HA 0.634 4.954 4.320 0.000 0.000 0.315 84 A C -0.506 176.877 177.584 -0.335 0.000 1.297 84 A CA -0.499 51.371 52.037 -0.279 0.000 0.865 84 A CB 0.384 19.263 19.000 -0.202 0.000 1.165 84 A HN 0.643 nan 8.150 nan 0.000 0.513 85 L N 2.391 123.361 121.223 -0.421 0.000 2.319 85 L HA 0.390 4.730 4.340 0.000 0.000 0.280 85 L C -1.106 175.390 176.870 -0.624 0.000 1.099 85 L CA 0.094 54.719 54.840 -0.359 0.000 0.828 85 L CB 0.390 42.302 42.059 -0.244 0.000 1.150 85 L HN 0.652 nan 8.230 nan 0.000 0.442 86 F N 4.351 124.274 119.950 -0.045 0.000 2.532 86 F HA 0.350 4.877 4.527 0.000 0.000 0.365 86 F C -1.937 173.918 175.800 0.092 0.000 1.112 86 F CA -2.255 55.779 58.000 0.057 0.000 1.082 86 F CB 1.121 40.187 39.000 0.111 0.000 1.319 86 F HN 0.289 nan 8.300 nan 0.000 0.457 87 P HA 0.061 nan 4.420 nan 0.000 0.269 87 P C -0.440 176.905 177.300 0.076 0.000 1.209 87 P CA -0.038 63.136 63.100 0.123 0.000 0.776 87 P CB 1.820 33.597 31.700 0.129 0.000 0.876 88 V N 3.536 123.483 119.914 0.054 0.000 2.259 88 V HA 0.110 4.230 4.120 0.000 0.000 0.267 88 V C 0.699 176.776 176.094 -0.028 0.000 1.051 88 V CA -0.204 62.086 62.300 -0.017 0.000 0.830 88 V CB 0.066 31.878 31.823 -0.018 0.000 1.080 88 V HN 0.524 nan 8.190 nan 0.000 0.467 89 T N 7.675 122.185 114.554 -0.075 0.000 2.853 89 T HA 0.189 4.539 4.350 0.000 0.000 0.298 89 T C -2.208 172.476 174.700 -0.026 0.000 0.978 89 T CA -0.555 61.522 62.100 -0.037 0.000 1.152 89 T CB 0.694 69.498 68.868 -0.106 0.000 0.914 89 T HN 0.384 nan 8.240 nan 0.000 0.539 90 P HA 0.033 nan 4.420 nan 0.000 0.265 90 P C 1.230 178.525 177.300 -0.008 0.000 1.193 90 P CA -0.189 62.909 63.100 -0.004 0.000 0.765 90 P CB 0.477 32.182 31.700 0.008 0.000 0.823 91 V N 3.518 123.421 119.914 -0.018 0.000 2.317 91 V HA -0.331 3.790 4.120 0.000 0.000 0.251 91 V C 1.588 177.676 176.094 -0.009 0.000 1.065 91 V CA 2.367 64.655 62.300 -0.019 0.000 1.049 91 V CB -0.893 30.918 31.823 -0.020 0.000 0.651 91 V HN 0.580 nan 8.190 nan 0.000 0.450 92 E N -0.166 120.031 120.200 -0.004 0.000 2.333 92 E HA -0.188 4.162 4.350 0.000 0.000 0.198 92 E C 1.972 178.573 176.600 0.002 0.000 1.007 92 E CA 1.071 57.470 56.400 -0.001 0.000 0.845 92 E CB -0.236 29.464 29.700 -0.000 0.000 0.766 92 E HN 0.593 nan 8.360 nan 0.000 0.507 93 K N 0.307 120.714 120.400 0.011 0.000 2.374 93 K HA 0.133 4.453 4.320 0.000 0.000 0.196 93 K C -0.138 176.486 176.600 0.039 0.000 1.023 93 K CA -0.024 56.277 56.287 0.023 0.000 1.103 93 K CB 0.454 32.980 32.500 0.043 0.000 0.848 93 K HN -0.015 nan 8.250 nan 0.000 0.528 94 K N 1.275 121.687 120.400 0.021 0.000 2.218 94 K HA 0.214 4.534 4.320 0.000 0.000 0.276 94 K C -0.068 176.528 176.600 -0.007 0.000 1.022 94 K CA -0.277 56.016 56.287 0.011 0.000 0.946 94 K CB 1.488 33.970 32.500 -0.030 0.000 1.000 94 K HN 0.004 nan 8.250 nan 0.000 0.468 95 S N 0.933 116.625 115.700 -0.015 0.000 2.625 95 S HA 0.284 4.754 4.470 0.000 0.000 0.271 95 S C 0.625 175.216 174.600 -0.015 0.000 1.161 95 S CA -0.977 57.216 58.200 -0.012 0.000 0.820 95 S CB 0.560 63.753 63.200 -0.012 0.000 1.137 95 S HN 0.512 nan 8.310 nan 0.000 0.470 96 L N 0.857 122.091 121.223 0.018 0.000 2.083 96 L HA -0.043 4.297 4.340 0.000 0.000 0.209 96 L C 1.982 178.882 176.870 0.050 0.000 1.083 96 L CA 1.902 56.776 54.840 0.057 0.000 0.752 96 L CB -0.567 41.538 42.059 0.077 0.000 0.899 96 L HN 0.917 nan 8.230 nan 0.000 0.433 97 D N -0.020 120.398 120.400 0.031 0.000 2.340 97 D HA 0.015 4.655 4.640 0.000 0.000 0.220 97 D C 1.144 177.458 176.300 0.024 0.000 1.039 97 D CA 0.606 54.629 54.000 0.037 0.000 0.866 97 D CB 0.062 40.887 40.800 0.042 0.000 0.913 97 D HN 0.132 nan 8.370 nan 0.000 0.523 98 A N -0.383 122.438 122.820 0.001 0.000 2.783 98 A HA -0.168 4.152 4.320 0.000 0.000 0.292 98 A C 1.833 179.306 177.584 -0.186 0.000 1.495 98 A CA 1.153 53.184 52.037 -0.009 0.000 0.787 98 A CB -2.186 16.847 19.000 0.055 0.000 1.017 98 A HN 0.798 nan 8.150 nan 0.000 0.516 99 A N -0.817 121.849 122.820 -0.256 0.000 2.015 99 A HA 0.053 4.373 4.320 0.000 0.000 0.219 99 A C 1.700 178.719 177.584 -0.941 0.000 1.163 99 A CA 1.988 53.636 52.037 -0.647 0.000 0.646 99 A CB -0.259 18.539 19.000 -0.337 0.000 0.806 99 A HN 0.959 nan 8.150 nan 0.000 0.448 100 E N 0.591 120.462 120.200 -0.548 0.000 2.209 100 E HA -0.095 4.255 4.350 0.000 0.000 0.196 100 E C 1.901 177.921 176.600 -0.968 0.000 0.993 100 E CA 1.282 57.368 56.400 -0.525 0.000 0.819 100 E CB -0.485 29.133 29.700 -0.137 0.000 0.745 100 E HN 0.501 nan 8.360 nan 0.000 0.477 101 A N 0.112 122.138 122.820 -1.322 0.000 1.948 101 A HA -0.214 4.106 4.320 0.000 0.000 0.220 101 A C 1.788 178.998 177.584 -0.623 0.000 1.177 101 A CA 1.882 53.116 52.037 -1.338 0.000 0.636 101 A CB -0.940 17.654 19.000 -0.676 0.000 0.815 101 A HN 0.600 nan 8.150 nan 0.000 0.449 102 Y N -1.960 118.117 120.300 -0.372 0.000 2.555 102 Y HA 0.416 4.966 4.550 0.000 0.000 0.259 102 Y C 0.294 176.096 175.900 -0.163 0.000 1.179 102 Y CA -1.282 56.673 58.100 -0.241 0.000 1.230 102 Y CB -0.921 37.424 38.460 -0.192 0.000 1.146 102 Y HN 0.169 nan 8.280 nan 0.000 0.526 103 N N 3.732 122.265 118.700 -0.278 0.000 2.440 103 N HA 0.045 4.785 4.740 0.000 0.000 0.265 103 N C -1.864 173.620 175.510 -0.043 0.000 1.239 103 N CA -2.008 50.957 53.050 -0.142 0.000 0.909 103 N CB 1.257 39.634 38.487 -0.183 0.000 1.066 103 N HN 0.057 nan 8.380 nan 0.000 0.474 104 P HA -0.098 nan 4.420 nan 0.000 0.220 104 P C 0.003 177.309 177.300 0.010 0.000 1.144 104 P CA 1.281 64.391 63.100 0.017 0.000 0.800 104 P CB 0.332 32.045 31.700 0.022 0.000 0.772 105 E N -0.921 119.278 120.200 -0.002 0.000 2.499 105 E HA 0.210 4.561 4.350 0.000 0.000 0.199 105 E C 1.066 177.668 176.600 0.004 0.000 1.016 105 E CA -0.104 56.298 56.400 0.003 0.000 0.933 105 E CB 0.077 29.778 29.700 0.001 0.000 1.050 105 E HN 0.112 nan 8.360 nan 0.000 0.462 106 G N 1.004 109.802 108.800 -0.004 0.000 2.594 106 G HA2 0.137 4.097 3.960 0.000 0.000 0.243 106 G HA3 0.137 4.097 3.960 0.000 0.000 0.243 106 G C 1.233 176.164 174.900 0.052 0.000 1.229 106 G CA -0.512 44.599 45.100 0.017 0.000 0.843 106 G HN 0.065 nan 8.290 nan 0.000 0.578 107 I N 1.442 122.064 120.570 0.087 0.000 2.151 107 I HA -0.327 3.843 4.170 0.000 0.000 0.243 107 I C 3.110 179.262 176.117 0.058 0.000 1.080 107 I CA 1.862 63.208 61.300 0.075 0.000 1.339 107 I CB -0.245 37.810 38.000 0.092 0.000 1.039 107 I HN 0.555 nan 8.210 nan 0.000 0.409 108 A N 0.029 122.893 122.820 0.073 0.000 1.902 108 A HA -0.270 4.051 4.320 0.000 0.000 0.217 108 A C 2.198 179.757 177.584 -0.041 0.000 1.181 108 A CA 1.755 53.788 52.037 -0.008 0.000 0.623 108 A CB -0.580 18.399 19.000 -0.035 0.000 0.818 108 A HN 0.408 nan 8.150 nan 0.000 0.443 109 Q N -0.279 119.528 119.800 0.012 0.000 2.084 109 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 109 Q C 2.275 178.281 176.000 0.010 0.000 0.978 109 Q CA 1.809 57.625 55.803 0.021 0.000 0.844 109 Q CB -0.256 28.512 28.738 0.050 0.000 0.898 109 Q HN 0.663 nan 8.270 nan 0.000 0.426 110 R N -0.043 120.467 120.500 0.016 0.000 2.073 110 R HA -0.027 4.313 4.340 0.000 0.000 0.234 110 R C 2.277 178.587 176.300 0.016 0.000 1.134 110 R CA 1.192 57.303 56.100 0.017 0.000 0.952 110 R CB -0.555 29.758 30.300 0.022 0.000 0.850 110 R HN 0.261 nan 8.270 nan 0.000 0.433 111 A N 0.703 123.533 122.820 0.017 0.000 1.902 111 A HA -0.163 4.158 4.320 0.000 0.000 0.217 111 A C 2.211 179.804 177.584 0.015 0.000 1.181 111 A CA 1.983 54.034 52.037 0.024 0.000 0.623 111 A CB -0.841 18.172 19.000 0.021 0.000 0.818 111 A HN 0.279 nan 8.150 nan 0.000 0.443 112 T N -0.275 114.270 114.554 -0.015 0.000 2.708 112 T HA -0.146 4.204 4.350 0.000 0.000 0.266 112 T C 2.065 176.765 174.700 0.001 0.000 1.037 112 T CA 1.509 63.594 62.100 -0.025 0.000 1.146 112 T CB -0.263 68.566 68.868 -0.065 0.000 0.865 112 T HN 0.507 nan 8.240 nan 0.000 0.435 113 R N 0.996 121.498 120.500 0.003 0.000 2.091 113 R HA -0.046 4.294 4.340 0.000 0.000 0.238 113 R C 2.807 179.113 176.300 0.009 0.000 1.136 113 R CA 1.410 57.514 56.100 0.006 0.000 0.959 113 R CB -0.576 29.728 30.300 0.006 0.000 0.856 113 R HN 0.382 nan 8.270 nan 0.000 0.437 114 A N 1.318 124.148 122.820 0.017 0.000 1.877 114 A HA -0.122 4.198 4.320 0.000 0.000 0.216 114 A C 2.242 179.848 177.584 0.036 0.000 1.186 114 A CA 1.139 53.187 52.037 0.018 0.000 0.620 114 A CB -0.547 18.471 19.000 0.030 0.000 0.822 114 A HN 0.167 nan 8.150 nan 0.000 0.443 115 L N -1.072 120.202 121.223 0.084 0.000 2.056 115 L HA -0.156 4.184 4.340 0.000 0.000 0.207 115 L C 2.847 179.798 176.870 0.136 0.000 1.078 115 L CA 0.931 55.877 54.840 0.175 0.000 0.749 115 L CB -0.437 41.725 42.059 0.171 0.000 0.901 115 L HN 0.257 nan 8.230 nan 0.000 0.433 116 R N 0.047 120.587 120.500 0.067 0.000 2.096 116 R HA -0.188 4.152 4.340 0.000 0.000 0.235 116 R C 2.032 178.343 176.300 0.019 0.000 1.127 116 R CA 1.340 57.467 56.100 0.045 0.000 0.968 116 R CB -0.539 29.774 30.300 0.020 0.000 0.861 116 R HN 0.509 nan 8.270 nan 0.000 0.440 117 E N 0.392 120.587 120.200 -0.008 0.000 2.046 117 E HA -0.198 4.152 4.350 0.000 0.000 0.190 117 E C 2.006 178.539 176.600 -0.112 0.000 0.982 117 E CA 0.956 57.328 56.400 -0.046 0.000 0.800 117 E CB 0.069 29.741 29.700 -0.046 0.000 0.756 117 E HN -0.031 nan 8.360 nan 0.000 0.449 118 R N -0.464 119.924 120.500 -0.186 0.000 2.119 118 R HA 0.010 4.350 4.340 0.000 0.000 0.222 118 R C -0.136 175.700 176.300 -0.775 0.000 1.088 118 R CA 1.015 56.817 56.100 -0.497 0.000 0.984 118 R CB 0.068 29.997 30.300 -0.618 0.000 0.884 118 R HN 0.088 nan 8.270 nan 0.000 0.447 119 F N -0.217 119.736 119.950 0.005 0.000 2.660 119 F HA 0.411 4.938 4.527 0.000 0.000 0.352 119 F C -1.914 173.892 175.800 0.009 0.000 1.257 119 F CA -2.510 55.496 58.000 0.010 0.000 1.200 119 F CB 2.012 41.025 39.000 0.022 0.000 1.473 119 F HN -0.065 nan 8.300 nan 0.000 0.561 120 P HA -0.137 nan 4.420 nan 0.000 0.221 120 P C 1.219 178.565 177.300 0.077 0.000 1.145 120 P CA 1.299 64.441 63.100 0.071 0.000 0.795 120 P CB 0.386 32.106 31.700 0.033 0.000 0.775 121 E N -1.091 119.168 120.200 0.098 0.000 2.478 121 E HA 0.039 4.389 4.350 0.000 0.000 0.194 121 E C 0.557 177.196 176.600 0.066 0.000 1.045 121 E CA -0.075 56.368 56.400 0.072 0.000 0.868 121 E CB -0.244 29.497 29.700 0.069 0.000 0.885 121 E HN 0.217 nan 8.360 nan 0.000 0.505 122 L N 1.304 122.583 121.223 0.093 0.000 2.319 122 L HA 0.320 4.660 4.340 0.000 0.000 0.280 122 L C 0.461 177.347 176.870 0.026 0.000 1.099 122 L CA -0.171 54.702 54.840 0.054 0.000 0.828 122 L CB 1.103 43.198 42.059 0.059 0.000 1.150 122 L HN -0.069 nan 8.230 nan 0.000 0.442 123 G N 6.494 115.289 108.800 -0.008 0.000 2.365 123 G HA2 0.401 4.361 3.960 0.000 0.000 0.249 123 G HA3 0.401 4.361 3.960 0.000 0.000 0.249 123 G C -0.408 174.460 174.900 -0.054 0.000 1.288 123 G CA -0.462 44.617 45.100 -0.035 0.000 0.887 123 G HN 0.525 nan 8.290 nan 0.000 0.524 124 I N 3.486 124.020 120.570 -0.060 0.000 2.382 124 I HA 0.309 4.479 4.170 0.000 0.000 0.286 124 I C -0.010 176.032 176.117 -0.125 0.000 1.002 124 I CA -0.923 60.324 61.300 -0.088 0.000 1.135 124 I CB 1.370 39.332 38.000 -0.065 0.000 1.288 124 I HN 0.317 nan 8.210 nan 0.000 0.448 125 I N 6.082 126.553 120.570 -0.165 0.000 2.328 125 I HA 0.211 4.381 4.170 0.000 0.000 0.287 125 I C 0.760 176.732 176.117 -0.241 0.000 1.012 125 I CA -0.429 60.759 61.300 -0.186 0.000 1.195 125 I CB 1.534 39.412 38.000 -0.203 0.000 1.350 125 I HN 0.570 nan 8.210 nan 0.000 0.464 126 T N 0.578 114.989 114.554 -0.237 0.000 2.899 126 T HA 0.267 4.617 4.350 0.000 0.000 0.284 126 T C -0.391 174.174 174.700 -0.224 0.000 1.004 126 T CA -0.770 61.120 62.100 -0.350 0.000 1.043 126 T CB 1.897 70.370 68.868 -0.659 0.000 1.013 126 T HN 0.445 nan 8.240 nan 0.000 0.518 127 D N 0.959 121.207 120.400 -0.253 0.000 2.317 127 D HA 0.364 5.005 4.640 0.000 0.000 0.234 127 D C -0.822 175.560 176.300 0.136 0.000 1.112 127 D CA -0.514 53.415 54.000 -0.118 0.000 0.840 127 D CB 0.863 41.493 40.800 -0.284 0.000 1.078 127 D HN 0.397 nan 8.370 nan 0.000 0.486 128 V N 3.348 123.329 119.914 0.112 0.000 2.348 128 V HA 0.773 4.893 4.120 0.000 0.000 0.270 128 V C 0.081 176.201 176.094 0.043 0.000 1.037 128 V CA -0.151 62.214 62.300 0.108 0.000 0.872 128 V CB 0.170 32.022 31.823 0.048 0.000 1.002 128 V HN 0.802 nan 8.190 nan 0.000 0.464 129 A N 4.608 127.490 122.820 0.103 0.000 2.585 129 A HA 0.606 4.926 4.320 0.000 0.000 0.299 129 A C -0.301 177.403 177.584 0.200 0.000 1.047 129 A CA -0.526 51.562 52.037 0.086 0.000 0.723 129 A CB 0.950 19.987 19.000 0.063 0.000 1.275 129 A HN 0.585 nan 8.150 nan 0.000 0.408 130 L N 1.322 122.621 121.223 0.128 0.000 2.513 130 L HA 0.065 4.405 4.340 0.000 0.000 0.222 130 L C 2.202 179.145 176.870 0.121 0.000 1.096 130 L CA 0.906 55.864 54.840 0.196 0.000 0.857 130 L CB -0.253 41.857 42.059 0.084 0.000 1.026 130 L HN 1.009 nan 8.230 nan 0.000 0.469 131 D N 1.460 121.880 120.400 0.032 0.000 2.190 131 D HA -0.195 4.445 4.640 0.000 0.000 0.200 131 D C -0.916 175.301 176.300 -0.137 0.000 0.992 131 D CA 1.032 55.019 54.000 -0.022 0.000 0.854 131 D CB -1.234 39.581 40.800 0.024 0.000 0.936 131 D HN 0.279 nan 8.370 nan 0.000 0.462 132 P HA 0.049 nan 4.420 nan 0.000 0.237 132 P C 0.456 177.271 177.300 -0.808 0.000 1.178 132 P CA 0.623 63.319 63.100 -0.674 0.000 0.766 132 P CB -0.241 30.823 31.700 -1.061 0.000 0.876 133 F N -1.857 118.063 119.950 -0.050 0.000 2.767 133 F HA 0.159 4.686 4.527 0.000 0.000 0.323 133 F C 1.195 176.919 175.800 -0.127 0.000 1.091 133 F CA -0.217 57.735 58.000 -0.080 0.000 1.192 133 F CB -0.858 38.094 39.000 -0.080 0.000 1.056 133 F HN -0.267 nan 8.300 nan 0.000 0.571 134 T N -2.470 112.039 114.554 -0.075 0.000 2.913 134 T HA 0.190 4.540 4.350 0.000 0.000 0.287 134 T C 1.313 175.796 174.700 -0.361 0.000 1.008 134 T CA -0.122 61.807 62.100 -0.284 0.000 1.067 134 T CB 1.572 70.122 68.868 -0.529 0.000 0.996 134 T HN 0.049 nan 8.240 nan 0.000 0.513 135 T N 1.250 115.586 114.554 -0.364 0.000 2.699 135 T HA -0.195 4.155 4.350 0.000 0.000 0.268 135 T C 1.546 176.166 174.700 -0.133 0.000 1.036 135 T CA 1.956 63.956 62.100 -0.167 0.000 1.147 135 T CB -0.548 68.313 68.868 -0.011 0.000 0.862 135 T HN 0.941 nan 8.240 nan 0.000 0.446 136 H N -0.962 118.114 119.070 0.011 0.000 2.740 136 H HA 0.440 4.996 4.556 0.000 0.000 0.265 136 H C 1.861 177.196 175.328 0.013 0.000 0.978 136 H CA 0.543 56.599 56.048 0.012 0.000 1.198 136 H CB 0.048 29.821 29.762 0.018 0.000 1.467 136 H HN 0.475 nan 8.280 nan 0.000 0.511 137 G N 1.252 109.993 108.800 -0.098 0.000 2.162 137 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 137 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 137 G C 0.229 175.213 174.900 0.139 0.000 0.976 137 G CA 0.181 45.281 45.100 -0.000 0.000 0.655 137 G HN 0.385 nan 8.290 nan 0.000 0.533 138 Q N 0.543 120.615 119.800 0.452 0.000 2.421 138 Q HA 0.194 4.534 4.340 0.000 0.000 0.255 138 Q C 1.017 177.122 176.000 0.176 0.000 1.013 138 Q CA -0.027 56.003 55.803 0.379 0.000 0.895 138 Q CB 0.431 29.361 28.738 0.320 0.000 1.271 138 Q HN 0.462 nan 8.270 nan 0.000 0.460 139 D N 0.593 121.026 120.400 0.055 0.000 2.336 139 D HA 0.115 4.755 4.640 0.000 0.000 0.229 139 D C 0.576 176.775 176.300 -0.167 0.000 1.061 139 D CA 0.366 54.314 54.000 -0.087 0.000 0.875 139 D CB 0.645 41.341 40.800 -0.173 0.000 0.904 139 D HN 0.571 nan 8.370 nan 0.000 0.525 140 G N 0.071 108.818 108.800 -0.088 0.000 2.494 140 G HA2 0.269 4.229 3.960 0.000 0.000 0.308 140 G HA3 0.269 4.229 3.960 0.000 0.000 0.308 140 G C -1.256 173.655 174.900 0.017 0.000 1.263 140 G CA -0.731 44.326 45.100 -0.072 0.000 0.840 140 G HN -0.065 nan 8.290 nan 0.000 0.479 141 I N 1.499 122.063 120.570 -0.009 0.000 2.496 141 I HA 0.326 4.496 4.170 0.000 0.000 0.285 141 I C 0.225 176.339 176.117 -0.005 0.000 1.080 141 I CA -0.026 61.289 61.300 0.025 0.000 1.404 141 I CB 0.510 38.519 38.000 0.016 0.000 1.403 141 I HN 0.238 nan 8.210 nan 0.000 0.539 142 L N 5.325 126.559 121.223 0.018 0.000 2.322 142 L HA 0.335 4.676 4.340 0.000 0.000 0.279 142 L C 0.276 177.160 176.870 0.022 0.000 1.036 142 L CA -1.018 53.814 54.840 -0.013 0.000 0.807 142 L CB 1.434 43.450 42.059 -0.072 0.000 1.226 142 L HN 0.577 nan 8.230 nan 0.000 0.433 143 D N -0.073 120.359 120.400 0.054 0.000 2.447 143 D HA 0.006 4.646 4.640 0.000 0.000 0.265 143 D C 0.398 176.727 176.300 0.049 0.000 1.250 143 D CA -0.437 53.604 54.000 0.068 0.000 1.046 143 D CB 0.582 41.449 40.800 0.111 0.000 1.095 143 D HN 0.378 nan 8.370 nan 0.000 0.555 144 D N -1.008 119.417 120.400 0.042 0.000 2.263 144 D HA -0.108 4.532 4.640 0.000 0.000 0.208 144 D C 0.646 176.963 176.300 0.029 0.000 0.971 144 D CA 0.900 54.917 54.000 0.029 0.000 0.867 144 D CB -0.075 40.739 40.800 0.023 0.000 0.929 144 D HN 0.413 nan 8.370 nan 0.000 0.492 145 D N -0.739 119.689 120.400 0.046 0.000 2.339 145 D HA 0.115 4.755 4.640 0.000 0.000 0.217 145 D C 1.327 177.664 176.300 0.062 0.000 1.050 145 D CA 0.442 54.471 54.000 0.048 0.000 0.856 145 D CB 0.727 41.556 40.800 0.049 0.000 0.922 145 D HN 0.226 nan 8.370 nan 0.000 0.518 146 G N 1.461 110.292 108.800 0.052 0.000 2.143 146 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 146 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 146 G C -0.004 174.944 174.900 0.079 0.000 0.991 146 G CA 0.076 45.189 45.100 0.022 0.000 0.689 146 G HN 0.421 nan 8.290 nan 0.000 0.522 147 Y N 0.828 121.126 120.300 -0.004 0.000 2.304 147 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 147 Y C 0.682 176.587 175.900 0.008 0.000 1.123 147 Y CA -0.782 57.330 58.100 0.020 0.000 1.218 147 Y CB 1.340 39.814 38.460 0.024 0.000 1.207 147 Y HN 0.180 nan 8.280 nan 0.000 0.495 148 V N 8.648 128.219 119.914 -0.573 0.000 2.390 148 V HA -0.031 4.089 4.120 0.000 0.000 0.260 148 V C 0.312 176.051 176.094 -0.591 0.000 1.043 148 V CA -0.116 61.876 62.300 -0.513 0.000 1.047 148 V CB -0.913 30.580 31.823 -0.551 0.000 1.066 148 V HN 0.627 nan 8.190 nan 0.000 0.481 149 L N 4.415 125.502 121.223 -0.227 0.000 2.499 149 L HA 0.040 4.380 4.340 0.000 0.000 0.273 149 L C 1.592 178.407 176.870 -0.092 0.000 1.195 149 L CA 0.274 55.080 54.840 -0.057 0.000 0.882 149 L CB -0.033 42.036 42.059 0.017 0.000 1.133 149 L HN 0.613 nan 8.230 nan 0.000 0.483 150 N N 1.536 120.222 118.700 -0.023 0.000 2.051 150 N HA -0.168 4.573 4.740 0.000 0.000 0.192 150 N C 1.183 176.677 175.510 -0.028 0.000 1.049 150 N CA 1.621 54.651 53.050 -0.034 0.000 0.845 150 N CB 0.211 38.713 38.487 0.026 0.000 1.031 150 N HN 0.639 nan 8.380 nan 0.000 0.425 151 D N -0.563 119.836 120.400 -0.001 0.000 2.123 151 D HA -0.053 4.587 4.640 0.000 0.000 0.200 151 D C 2.030 178.322 176.300 -0.013 0.000 0.976 151 D CA 0.515 54.512 54.000 -0.005 0.000 0.831 151 D CB -0.416 40.388 40.800 0.006 0.000 0.974 151 D HN 0.076 nan 8.370 nan 0.000 0.469 152 V N 0.801 120.710 119.914 -0.008 0.000 2.407 152 V HA -0.214 3.906 4.120 0.000 0.000 0.248 152 V C 2.368 178.451 176.094 -0.018 0.000 1.055 152 V CA 1.628 63.922 62.300 -0.009 0.000 1.049 152 V CB -0.409 31.416 31.823 0.002 0.000 0.662 152 V HN 0.148 nan 8.190 nan 0.000 0.455 153 S N -0.191 115.488 115.700 -0.034 0.000 2.368 153 S HA -0.081 4.390 4.470 0.000 0.000 0.224 153 S C 1.882 176.458 174.600 -0.039 0.000 1.029 153 S CA 1.425 59.598 58.200 -0.044 0.000 0.988 153 S CB -0.301 62.846 63.200 -0.088 0.000 0.838 153 S HN 0.514 nan 8.310 nan 0.000 0.462 154 I N 2.115 122.660 120.570 -0.041 0.000 2.194 154 I HA -0.258 3.912 4.170 0.000 0.000 0.246 154 I C 2.003 178.096 176.117 -0.039 0.000 1.093 154 I CA 1.245 62.522 61.300 -0.038 0.000 1.355 154 I CB -0.583 37.398 38.000 -0.031 0.000 1.046 154 I HN 0.204 nan 8.210 nan 0.000 0.413 155 D N 0.550 120.928 120.400 -0.037 0.000 2.158 155 D HA -0.147 4.493 4.640 0.000 0.000 0.197 155 D C 2.288 178.550 176.300 -0.064 0.000 0.995 155 D CA 1.327 55.297 54.000 -0.051 0.000 0.846 155 D CB -0.260 40.513 40.800 -0.046 0.000 0.941 155 D HN 0.234 nan 8.370 nan 0.000 0.456 156 V N 0.842 120.739 119.914 -0.029 0.000 2.346 156 V HA -0.156 3.964 4.120 0.000 0.000 0.244 156 V C 2.695 178.788 176.094 -0.002 0.000 1.037 156 V CA 0.825 63.133 62.300 0.014 0.000 1.029 156 V CB -0.549 31.319 31.823 0.074 0.000 0.663 156 V HN 0.128 nan 8.190 nan 0.000 0.454 157 L N -0.089 121.120 121.223 -0.022 0.000 2.081 157 L HA -0.181 4.159 4.340 0.000 0.000 0.212 157 L C 2.490 179.315 176.870 -0.074 0.000 1.080 157 L CA 1.181 55.995 54.840 -0.042 0.000 0.754 157 L CB -0.749 41.287 42.059 -0.038 0.000 0.893 157 L HN 0.187 nan 8.230 nan 0.000 0.433 158 V N -0.323 119.546 119.914 -0.073 0.000 2.307 158 V HA -0.266 3.854 4.120 0.000 0.000 0.245 158 V C 2.619 178.642 176.094 -0.118 0.000 1.045 158 V CA 1.730 63.979 62.300 -0.085 0.000 1.024 158 V CB -0.556 31.224 31.823 -0.071 0.000 0.651 158 V HN 0.405 nan 8.190 nan 0.000 0.449 159 R N -0.326 120.083 120.500 -0.152 0.000 2.105 159 R HA -0.248 4.092 4.340 0.000 0.000 0.239 159 R C 2.410 178.624 176.300 -0.143 0.000 1.135 159 R CA 1.930 57.897 56.100 -0.221 0.000 0.967 159 R CB -0.384 29.617 30.300 -0.498 0.000 0.861 159 R HN 0.619 nan 8.270 nan 0.000 0.442 160 Q N 0.511 120.239 119.800 -0.120 0.000 2.050 160 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 160 Q C 2.108 177.779 176.000 -0.549 0.000 0.980 160 Q CA 1.713 57.350 55.803 -0.277 0.000 0.840 160 Q CB -0.116 28.470 28.738 -0.253 0.000 0.898 160 Q HN 0.373 nan 8.270 nan 0.000 0.424 161 A N 0.892 123.495 122.820 -0.360 0.000 1.908 161 A HA -0.180 4.140 4.320 0.000 0.000 0.218 161 A C 2.089 179.548 177.584 -0.208 0.000 1.181 161 A CA 1.365 53.236 52.037 -0.278 0.000 0.627 161 A CB -0.794 18.130 19.000 -0.126 0.000 0.818 161 A HN 0.473 nan 8.150 nan 0.000 0.445 162 L N 0.305 121.434 121.223 -0.157 0.000 2.046 162 L HA -0.207 4.133 4.340 0.000 0.000 0.208 162 L C 3.088 179.893 176.870 -0.110 0.000 1.077 162 L CA 1.683 56.461 54.840 -0.104 0.000 0.747 162 L CB -0.516 41.521 42.059 -0.037 0.000 0.896 162 L HN 0.648 nan 8.230 nan 0.000 0.432 163 S N -1.337 114.299 115.700 -0.108 0.000 2.382 163 S HA -0.244 4.226 4.470 0.000 0.000 0.228 163 S C 1.764 176.380 174.600 0.027 0.000 1.027 163 S CA 1.240 59.417 58.200 -0.039 0.000 0.991 163 S CB -0.774 62.418 63.200 -0.014 0.000 0.823 163 S HN 0.542 nan 8.310 nan 0.000 0.469 164 H N 1.330 120.351 119.070 -0.083 0.000 2.357 164 H HA 0.128 4.684 4.556 0.000 0.000 0.301 164 H C 2.691 177.935 175.328 -0.141 0.000 1.082 164 H CA 0.794 56.785 56.048 -0.094 0.000 1.342 164 H CB -0.272 29.437 29.762 -0.088 0.000 1.389 164 H HN 0.606 nan 8.280 nan 0.000 0.511 165 A N 1.393 124.145 122.820 -0.113 0.000 1.902 165 A HA -0.214 4.106 4.320 0.000 0.000 0.217 165 A C 2.076 179.491 177.584 -0.282 0.000 1.181 165 A CA 1.789 53.613 52.037 -0.356 0.000 0.623 165 A CB -0.342 18.140 19.000 -0.864 0.000 0.818 165 A HN 0.475 nan 8.150 nan 0.000 0.443 166 E N -0.296 119.803 120.200 -0.169 0.000 2.150 166 E HA -0.051 4.300 4.350 0.000 0.000 0.193 166 E C 2.066 178.670 176.600 0.007 0.000 0.985 166 E CA 0.804 57.200 56.400 -0.007 0.000 0.814 166 E CB -0.248 29.475 29.700 0.037 0.000 0.752 166 E HN 0.625 nan 8.360 nan 0.000 0.466 167 A N 0.232 123.053 122.820 0.002 0.000 2.168 167 A HA 0.156 4.476 4.320 0.000 0.000 0.215 167 A C 1.822 179.403 177.584 -0.005 0.000 1.152 167 A CA 1.088 53.130 52.037 0.007 0.000 0.716 167 A CB -0.182 18.828 19.000 0.017 0.000 0.794 167 A HN 0.367 nan 8.150 nan 0.000 0.465 168 G N -2.538 106.252 108.800 -0.018 0.000 2.192 168 G HA2 0.181 4.141 3.960 0.000 0.000 0.193 168 G HA3 0.181 4.141 3.960 0.000 0.000 0.193 168 G C 0.360 175.243 174.900 -0.028 0.000 0.999 168 G CA 0.044 45.135 45.100 -0.015 0.000 0.659 168 G HN 1.509 nan 8.290 nan 0.000 0.503 169 A N 0.089 122.882 122.820 -0.045 0.000 2.524 169 A HA 0.546 4.866 4.320 0.000 0.000 0.250 169 A C 1.309 178.861 177.584 -0.054 0.000 1.078 169 A CA 1.345 53.346 52.037 -0.059 0.000 0.761 169 A CB 0.256 19.210 19.000 -0.077 0.000 1.012 169 A HN 0.519 nan 8.150 nan 0.000 0.500 170 Q N 1.148 120.918 119.800 -0.050 0.000 2.245 170 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 170 Q C -0.119 175.846 176.000 -0.058 0.000 0.955 170 Q CA 1.029 56.806 55.803 -0.044 0.000 0.870 170 Q CB 0.060 28.777 28.738 -0.035 0.000 0.945 170 Q HN 0.537 nan 8.270 nan 0.000 0.461 171 V N 0.864 120.731 119.914 -0.078 0.000 2.638 171 V HA 0.454 4.575 4.120 0.000 0.000 0.306 171 V C -0.677 175.371 176.094 -0.076 0.000 1.052 171 V CA -1.181 61.064 62.300 -0.092 0.000 0.885 171 V CB 1.873 33.613 31.823 -0.138 0.000 0.999 171 V HN 0.031 nan 8.190 nan 0.000 0.424 172 V N 1.457 121.345 119.914 -0.045 0.000 2.483 172 V HA 1.003 5.123 4.120 0.000 0.000 0.295 172 V C 0.139 176.236 176.094 0.006 0.000 1.035 172 V CA -0.550 61.754 62.300 0.006 0.000 0.896 172 V CB 1.601 33.455 31.823 0.052 0.000 0.986 172 V HN 1.221 nan 8.190 nan 0.000 0.447 173 A N 5.313 128.161 122.820 0.047 0.000 2.709 173 A HA 0.801 5.121 4.320 0.000 0.000 0.332 173 A C -2.841 174.848 177.584 0.175 0.000 1.241 173 A CA -1.660 50.460 52.037 0.139 0.000 0.782 173 A CB 0.751 19.867 19.000 0.194 0.000 1.109 173 A HN 0.746 nan 8.150 nan 0.000 0.472 174 P HA 0.083 nan 4.420 nan 0.000 0.269 174 P C 0.790 178.050 177.300 -0.067 0.000 1.252 174 P CA 0.352 63.470 63.100 0.029 0.000 0.780 174 P CB 0.980 32.698 31.700 0.029 0.000 0.829 175 S N 1.264 116.726 115.700 -0.397 0.000 2.582 175 S HA 0.002 4.472 4.470 0.000 0.000 0.234 175 S C 1.041 175.433 174.600 -0.348 0.000 0.961 175 S CA -0.254 57.438 58.200 -0.846 0.000 0.953 175 S CB -0.448 61.959 63.200 -1.321 0.000 0.800 175 S HN 0.397 nan 8.310 nan 0.000 0.471 176 D N 1.000 121.300 120.400 -0.167 0.000 2.249 176 D HA -0.066 4.574 4.640 0.000 0.000 0.205 176 D C 0.856 177.132 176.300 -0.041 0.000 0.962 176 D CA 0.249 54.186 54.000 -0.104 0.000 0.860 176 D CB -0.403 40.338 40.800 -0.097 0.000 0.955 176 D HN 0.267 nan 8.370 nan 0.000 0.505 177 M N -0.140 119.460 119.600 -0.001 0.000 2.576 177 M HA -0.151 4.329 4.480 0.000 0.000 0.200 177 M C -0.524 175.796 176.300 0.032 0.000 0.487 177 M CA 0.618 55.952 55.300 0.055 0.000 0.553 177 M CB -1.623 31.061 32.600 0.141 0.000 2.042 177 M HN 0.206 nan 8.290 nan 0.000 0.758 178 M N 0.375 119.956 119.600 -0.031 0.000 2.233 178 M HA 0.207 4.687 4.480 0.000 0.000 0.350 178 M C 0.671 176.969 176.300 -0.002 0.000 1.176 178 M CA 0.060 55.337 55.300 -0.039 0.000 1.150 178 M CB 0.282 32.841 32.600 -0.068 0.000 1.530 178 M HN 0.057 nan 8.290 nan 0.000 0.459 179 D N 1.719 122.127 120.400 0.014 0.000 2.455 179 D HA 0.258 4.898 4.640 0.000 0.000 0.241 179 D C 1.285 177.590 176.300 0.009 0.000 1.138 179 D CA 1.084 55.096 54.000 0.020 0.000 0.877 179 D CB 0.594 41.413 40.800 0.032 0.000 1.187 179 D HN 0.921 nan 8.370 nan 0.000 0.451 180 G N 2.502 111.307 108.800 0.009 0.000 2.168 180 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 180 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 180 G C 1.318 176.217 174.900 -0.002 0.000 0.977 180 G CA 0.726 45.829 45.100 0.004 0.000 0.659 180 G HN 0.581 nan 8.290 nan 0.000 0.533 181 R N 0.528 121.024 120.500 -0.006 0.000 2.148 181 R HA 0.101 4.441 4.340 0.000 0.000 0.223 181 R C 2.147 178.441 176.300 -0.009 0.000 1.088 181 R CA 1.558 57.651 56.100 -0.012 0.000 0.985 181 R CB -0.474 29.814 30.300 -0.019 0.000 0.880 181 R HN 0.416 nan 8.270 nan 0.000 0.451 182 I N 1.753 122.320 120.570 -0.004 0.000 2.226 182 I HA -0.095 4.075 4.170 0.000 0.000 0.245 182 I C 2.532 178.645 176.117 -0.006 0.000 1.100 182 I CA 1.568 62.866 61.300 -0.004 0.000 1.374 182 I CB -1.722 36.275 38.000 -0.005 0.000 1.057 182 I HN 0.341 nan 8.210 nan 0.000 0.413 183 G N 0.644 109.441 108.800 -0.005 0.000 2.421 183 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 183 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 183 G C 1.875 176.771 174.900 -0.006 0.000 1.171 183 G CA 1.068 46.166 45.100 -0.004 0.000 0.775 183 G HN 0.487 nan 8.290 nan 0.000 0.543 184 A N 0.765 123.579 122.820 -0.009 0.000 1.877 184 A HA 0.024 4.345 4.320 0.000 0.000 0.216 184 A C 2.420 179.994 177.584 -0.016 0.000 1.186 184 A CA 1.414 53.442 52.037 -0.014 0.000 0.620 184 A CB -0.402 18.587 19.000 -0.019 0.000 0.822 184 A HN 0.372 nan 8.150 nan 0.000 0.443 185 I N -0.931 119.629 120.570 -0.017 0.000 2.127 185 I HA -0.281 3.889 4.170 0.000 0.000 0.241 185 I C 2.673 178.786 176.117 -0.006 0.000 1.075 185 I CA 1.873 63.163 61.300 -0.017 0.000 1.334 185 I CB -0.305 37.684 38.000 -0.020 0.000 1.040 185 I HN 0.337 nan 8.210 nan 0.000 0.405 186 R N 1.463 121.961 120.500 -0.004 0.000 2.094 186 R HA -0.262 4.078 4.340 0.000 0.000 0.239 186 R C 2.103 178.407 176.300 0.006 0.000 1.137 186 R CA 2.237 58.338 56.100 0.002 0.000 0.943 186 R CB -0.730 29.570 30.300 -0.000 0.000 0.850 186 R HN 0.485 nan 8.270 nan 0.000 0.433 187 E N -0.478 119.722 120.200 -0.000 0.000 2.035 187 E HA -0.286 4.065 4.350 0.000 0.000 0.204 187 E C 1.798 178.397 176.600 -0.001 0.000 1.025 187 E CA 1.872 58.271 56.400 -0.002 0.000 0.835 187 E CB -0.408 29.288 29.700 -0.007 0.000 0.764 187 E HN 0.451 nan 8.360 nan 0.000 0.457 188 A N 1.001 123.820 122.820 -0.002 0.000 1.917 188 A HA -0.199 4.121 4.320 0.000 0.000 0.219 188 A C 2.326 179.930 177.584 0.035 0.000 1.182 188 A CA 1.714 53.753 52.037 0.002 0.000 0.633 188 A CB -0.835 18.159 19.000 -0.010 0.000 0.819 188 A HN 0.377 nan 8.150 nan 0.000 0.448 189 L N -0.768 120.487 121.223 0.054 0.000 2.012 189 L HA -0.203 4.137 4.340 0.000 0.000 0.210 189 L C 2.773 179.687 176.870 0.073 0.000 1.073 189 L CA 1.493 56.404 54.840 0.117 0.000 0.748 189 L CB -0.592 41.519 42.059 0.087 0.000 0.891 189 L HN 0.376 nan 8.230 nan 0.000 0.431 190 E N 0.078 120.296 120.200 0.029 0.000 2.031 190 E HA -0.196 4.154 4.350 0.000 0.000 0.193 190 E C 2.376 178.963 176.600 -0.022 0.000 0.994 190 E CA 1.771 58.173 56.400 0.003 0.000 0.800 190 E CB -0.318 29.383 29.700 0.002 0.000 0.752 190 E HN 0.530 nan 8.360 nan 0.000 0.447 191 S N 0.486 116.173 115.700 -0.021 0.000 2.447 191 S HA 0.030 4.500 4.470 0.000 0.000 0.233 191 S C 1.953 176.515 174.600 -0.064 0.000 1.006 191 S CA 0.905 59.083 58.200 -0.036 0.000 0.957 191 S CB 0.047 63.230 63.200 -0.028 0.000 0.773 191 S HN 0.223 nan 8.310 nan 0.000 0.507 192 A N 0.548 123.319 122.820 -0.082 0.000 2.218 192 A HA 0.585 4.906 4.320 0.000 0.000 0.209 192 A C 1.742 179.116 177.584 -0.350 0.000 1.168 192 A CA 0.502 52.432 52.037 -0.179 0.000 0.804 192 A CB -0.947 17.981 19.000 -0.120 0.000 0.834 192 A HN 1.523 nan 8.150 nan 0.000 0.482 193 G N -1.061 107.597 108.800 -0.237 0.000 2.141 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 193 G C 0.108 174.883 174.900 -0.209 0.000 0.982 193 G CA 0.256 45.233 45.100 -0.204 0.000 0.662 193 G HN 0.627 nan 8.290 nan 0.000 0.527 194 H N 1.563 120.626 119.070 -0.012 0.000 2.983 194 H HA 0.262 4.818 4.556 0.000 0.000 0.222 194 H C 1.979 177.302 175.328 -0.010 0.000 1.828 194 H CA 0.770 56.812 56.048 -0.010 0.000 1.309 194 H CB -0.361 29.395 29.762 -0.011 0.000 1.644 194 H HN 0.324 nan 8.280 nan 0.000 0.561 195 T N 0.221 114.813 114.554 0.063 0.000 2.665 195 T HA -0.204 4.147 4.350 0.000 0.000 0.268 195 T C 1.568 176.291 174.700 0.039 0.000 1.035 195 T CA 1.674 63.795 62.100 0.036 0.000 1.151 195 T CB 0.026 68.903 68.868 0.015 0.000 0.862 195 T HN 0.591 nan 8.240 nan 0.000 0.438 196 N N 0.362 119.089 118.700 0.044 0.000 2.336 196 N HA 0.203 4.943 4.740 0.000 0.000 0.189 196 N C -0.019 175.502 175.510 0.019 0.000 1.113 196 N CA -0.235 52.831 53.050 0.027 0.000 0.858 196 N CB 0.550 39.051 38.487 0.022 0.000 0.970 196 N HN 0.156 nan 8.380 nan 0.000 0.471 197 V N 1.955 121.887 119.914 0.030 0.000 2.479 197 V HA 0.140 4.261 4.120 0.000 0.000 0.281 197 V C 0.128 176.215 176.094 -0.012 0.000 1.031 197 V CA -0.379 61.921 62.300 -0.000 0.000 1.038 197 V CB 0.057 31.868 31.823 -0.020 0.000 0.981 197 V HN 0.171 nan 8.190 nan 0.000 0.478 198 R N 4.173 124.654 120.500 -0.032 0.000 2.594 198 R HA 0.493 4.833 4.340 0.000 0.000 0.272 198 R C -0.750 175.518 176.300 -0.053 0.000 1.074 198 R CA -0.169 55.903 56.100 -0.047 0.000 1.105 198 R CB 1.229 31.486 30.300 -0.072 0.000 1.008 198 R HN 0.628 nan 8.270 nan 0.000 0.472 199 V N 4.330 124.213 119.914 -0.052 0.000 2.378 199 V HA 0.256 4.376 4.120 0.000 0.000 0.288 199 V C -0.257 175.791 176.094 -0.076 0.000 1.016 199 V CA -0.536 61.736 62.300 -0.046 0.000 0.840 199 V CB 1.419 33.228 31.823 -0.023 0.000 0.994 199 V HN 0.724 nan 8.190 nan 0.000 0.431 200 M N 5.572 125.113 119.600 -0.098 0.000 2.152 200 M HA 0.642 5.122 4.480 0.000 0.000 0.354 200 M C 0.237 176.503 176.300 -0.056 0.000 1.173 200 M CA -0.431 54.771 55.300 -0.163 0.000 1.110 200 M CB 0.563 32.980 32.600 -0.306 0.000 1.366 200 M HN 0.714 nan 8.290 nan 0.000 0.415 201 A N 4.385 127.185 122.820 -0.034 0.000 2.450 201 A HA 0.257 4.577 4.320 0.000 0.000 0.255 201 A C -1.149 176.473 177.584 0.065 0.000 1.096 201 A CA -0.169 51.895 52.037 0.046 0.000 0.778 201 A CB -0.102 18.905 19.000 0.012 0.000 1.031 201 A HN 0.787 nan 8.150 nan 0.000 0.494 202 Y N 3.131 123.423 120.300 -0.012 0.000 2.620 202 Y HA 0.120 4.671 4.550 0.000 0.000 0.352 202 Y C 1.565 177.458 175.900 -0.013 0.000 1.140 202 Y CA 0.355 58.458 58.100 0.005 0.000 1.529 202 Y CB 0.185 38.651 38.460 0.011 0.000 1.321 202 Y HN 0.735 nan 8.280 nan 0.000 0.501 203 S N 1.287 117.032 115.700 0.075 0.000 2.356 203 S HA 0.228 4.698 4.470 0.000 0.000 0.219 203 S C 1.075 175.672 174.600 -0.005 0.000 1.036 203 S CA 0.640 58.851 58.200 0.018 0.000 0.965 203 S CB 0.096 63.279 63.200 -0.028 0.000 0.864 203 S HN 0.607 nan 8.310 nan 0.000 0.471 207 A N 2.023 124.917 122.820 0.123 0.000 2.785 207 A HA 0.488 4.808 4.320 0.000 0.000 0.294 207 A C 0.078 177.669 177.584 0.012 0.000 1.597 207 A CA 0.481 52.550 52.037 0.053 0.000 1.283 207 A CB -0.424 18.572 19.000 -0.007 0.000 1.088 207 A HN 0.458 nan 8.150 nan 0.000 0.568 208 S N 1.350 116.953 115.700 -0.162 0.000 2.532 208 S HA 0.593 5.063 4.470 0.000 0.000 0.301 208 S C 1.064 175.456 174.600 -0.347 0.000 1.083 208 S CA 0.026 58.053 58.200 -0.290 0.000 1.025 208 S CB 1.505 64.391 63.200 -0.522 0.000 1.056 208 S HN 1.153 nan 8.310 nan 0.000 0.494 209 A N 3.179 125.847 122.820 -0.254 0.000 2.167 209 A HA 0.133 4.453 4.320 0.000 0.000 0.214 209 A C 0.957 178.362 177.584 -0.298 0.000 1.151 209 A CA 0.783 52.660 52.037 -0.267 0.000 0.735 209 A CB -0.679 18.147 19.000 -0.290 0.000 0.802 209 A HN 0.885 nan 8.150 nan 0.000 0.467 210 Y N -1.631 118.546 120.300 -0.206 0.000 2.616 210 Y HA -0.105 4.445 4.550 0.000 0.000 0.296 210 Y C 1.177 177.098 175.900 0.034 0.000 1.154 210 Y CA 0.742 58.794 58.100 -0.079 0.000 1.325 210 Y CB -0.338 38.107 38.460 -0.026 0.000 1.007 210 Y HN 0.478 nan 8.280 nan 0.000 0.542 211 Y N -1.554 118.827 120.300 0.135 0.000 2.490 211 Y HA 0.216 4.767 4.550 0.000 0.000 0.281 211 Y C 2.216 178.177 175.900 0.101 0.000 1.174 211 Y CA -0.450 57.694 58.100 0.074 0.000 1.295 211 Y CB -1.045 37.412 38.460 -0.005 0.000 1.062 211 Y HN 0.069 nan 8.280 nan 0.000 0.522 212 G N 2.143 111.056 108.800 0.189 0.000 2.631 212 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 212 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 212 G C -0.427 174.535 174.900 0.104 0.000 1.214 212 G CA 1.144 46.312 45.100 0.114 0.000 0.785 212 G HN 0.292 nan 8.290 nan 0.000 0.596 213 P HA -0.057 nan 4.420 nan 0.000 0.218 213 P C 1.582 178.868 177.300 -0.023 0.000 1.149 213 P CA 0.557 63.672 63.100 0.026 0.000 0.817 213 P CB -0.152 31.570 31.700 0.037 0.000 0.785 214 F N 1.494 121.393 119.950 -0.085 0.000 2.120 214 F HA -0.240 4.287 4.527 0.000 0.000 0.300 214 F C 2.075 177.777 175.800 -0.164 0.000 1.095 214 F CA 1.635 59.559 58.000 -0.126 0.000 1.249 214 F CB -0.238 38.729 39.000 -0.054 0.000 0.995 214 F HN -0.220 nan 8.300 nan 0.000 0.480 215 R N -0.278 120.261 120.500 0.064 0.000 2.115 215 R HA -0.155 4.185 4.340 0.000 0.000 0.230 215 R C 1.814 178.015 176.300 -0.166 0.000 1.111 215 R CA 1.348 57.432 56.100 -0.027 0.000 0.976 215 R CB -0.832 29.514 30.300 0.077 0.000 0.870 215 R HN 0.332 nan 8.270 nan 0.000 0.445 216 D N 1.054 121.349 120.400 -0.175 0.000 2.097 216 D HA -0.078 4.562 4.640 0.000 0.000 0.197 216 D C 1.847 177.932 176.300 -0.358 0.000 0.984 216 D CA 1.492 55.365 54.000 -0.211 0.000 0.826 216 D CB -0.012 40.692 40.800 -0.160 0.000 0.973 216 D HN 0.156 nan 8.370 nan 0.000 0.460 217 A N 0.227 122.706 122.820 -0.570 0.000 1.877 217 A HA -0.135 4.185 4.320 0.000 0.000 0.216 217 A C 2.373 179.450 177.584 -0.845 0.000 1.186 217 A CA 2.452 53.914 52.037 -0.957 0.000 0.620 217 A CB -0.789 17.109 19.000 -1.837 0.000 0.822 217 A HN 0.335 nan 8.150 nan 0.000 0.443 218 V N -3.884 115.572 119.914 -0.764 0.000 3.649 218 V HA 0.516 4.637 4.120 0.000 0.000 0.275 218 V C 1.270 177.188 176.094 -0.293 0.000 1.281 218 V CA 0.654 62.661 62.300 -0.489 0.000 1.143 218 V CB -0.865 30.651 31.823 -0.512 0.000 0.892 218 V HN 1.649 nan 8.190 nan 0.000 0.441 219 G N 1.704 110.344 108.800 -0.268 0.000 2.225 219 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 219 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 219 G C 0.567 175.390 174.900 -0.128 0.000 1.060 219 G CA 0.843 45.842 45.100 -0.169 0.000 0.833 219 G HN 1.526 nan 8.290 nan 0.000 0.498 220 S N -2.114 113.515 115.700 -0.118 0.000 2.578 220 S HA 0.751 5.221 4.470 0.000 0.000 0.231 220 S C 1.185 175.774 174.600 -0.018 0.000 0.994 220 S CA 1.043 59.206 58.200 -0.062 0.000 0.956 220 S CB 0.806 63.984 63.200 -0.035 0.000 0.870 220 S HN 1.807 nan 8.310 nan 0.000 0.494 229 K N -0.214 120.079 120.400 -0.178 0.000 2.362 229 K HA 0.028 4.348 4.320 0.000 0.000 0.200 229 K C 1.607 177.860 176.600 -0.578 0.000 1.046 229 K CA 1.232 57.179 56.287 -0.567 0.000 0.952 229 K CB -0.187 32.147 32.500 -0.276 0.000 0.753 229 K HN 0.572 nan 8.250 nan 0.000 0.466 230 A N 1.233 123.906 122.820 -0.245 0.000 2.172 230 A HA -0.107 4.213 4.320 0.000 0.000 0.216 230 A C 1.999 179.522 177.584 -0.102 0.000 1.154 230 A CA 1.684 53.637 52.037 -0.140 0.000 0.701 230 A CB -0.712 18.261 19.000 -0.045 0.000 0.789 230 A HN 0.415 nan 8.150 nan 0.000 0.465 231 T N -4.101 110.396 114.554 -0.095 0.000 3.129 231 T HA 0.156 4.506 4.350 0.000 0.000 0.251 231 T C 1.008 175.816 174.700 0.180 0.000 1.117 231 T CA 0.970 63.139 62.100 0.114 0.000 1.034 231 T CB -0.438 68.629 68.868 0.332 0.000 0.968 231 T HN 0.784 nan 8.240 nan 0.000 0.526 232 Y N -0.967 119.345 120.300 0.021 0.000 2.589 232 Y HA 0.489 5.039 4.550 0.000 0.000 0.274 232 Y C 0.626 176.518 175.900 -0.014 0.000 1.177 232 Y CA -1.147 56.949 58.100 -0.007 0.000 1.123 232 Y CB 0.095 38.527 38.460 -0.048 0.000 1.330 232 Y HN 0.076 nan 8.280 nan 0.000 0.518 233 Q N 2.150 121.786 119.800 -0.273 0.000 2.354 233 Q HA 0.384 4.724 4.340 0.000 0.000 0.244 233 Q C -0.517 175.411 176.000 -0.119 0.000 0.969 233 Q CA -0.347 55.374 55.803 -0.136 0.000 0.885 233 Q CB 1.422 30.083 28.738 -0.128 0.000 1.241 233 Q HN 0.282 nan 8.270 nan 0.000 0.461 234 M N 1.521 121.021 119.600 -0.167 0.000 2.238 234 M HA 0.020 4.500 4.480 0.000 0.000 0.347 234 M C 0.085 176.399 176.300 0.024 0.000 1.173 234 M CA -0.274 54.913 55.300 -0.189 0.000 1.147 234 M CB 0.342 32.571 32.600 -0.619 0.000 1.547 234 M HN 0.523 nan 8.290 nan 0.000 0.455 235 D N 3.973 124.428 120.400 0.091 0.000 2.434 235 D HA 0.049 4.689 4.640 0.000 0.000 0.252 235 D C -1.751 174.782 176.300 0.390 0.000 1.185 235 D CA -1.498 52.611 54.000 0.182 0.000 0.886 235 D CB 1.032 41.906 40.800 0.124 0.000 1.148 235 D HN 0.244 nan 8.370 nan 0.000 0.483 236 P HA -0.133 nan 4.420 nan 0.000 0.220 236 P C 0.710 178.156 177.300 0.244 0.000 1.144 236 P CA 1.229 64.549 63.100 0.366 0.000 0.800 236 P CB 0.179 32.025 31.700 0.244 0.000 0.772 237 A N -1.741 121.200 122.820 0.201 0.000 2.119 237 A HA -0.040 4.280 4.320 0.000 0.000 0.217 237 A C 0.797 178.484 177.584 0.171 0.000 1.153 237 A CA 0.736 52.856 52.037 0.139 0.000 0.692 237 A CB -0.677 18.383 19.000 0.100 0.000 0.799 237 A HN 0.179 nan 8.150 nan 0.000 0.458 238 N N -0.634 118.228 118.700 0.268 0.000 2.425 238 N HA 0.370 5.110 4.740 0.000 0.000 0.268 238 N C 0.375 176.082 175.510 0.330 0.000 0.991 238 N CA 0.156 53.360 53.050 0.256 0.000 0.931 238 N CB 1.697 40.307 38.487 0.206 0.000 1.130 238 N HN 0.124 nan 8.380 nan 0.000 0.493 239 S N 1.399 117.240 115.700 0.234 0.000 2.748 239 S HA 0.028 4.498 4.470 0.000 0.000 0.241 239 S C 0.851 175.571 174.600 0.200 0.000 1.064 239 S CA 0.248 58.586 58.200 0.229 0.000 0.892 239 S CB 0.009 63.304 63.200 0.159 0.000 0.810 239 S HN 0.404 nan 8.310 nan 0.000 0.555 240 D N 1.841 122.343 120.400 0.170 0.000 2.133 240 D HA -0.146 4.494 4.640 0.000 0.000 0.195 240 D C 1.809 178.260 176.300 0.252 0.000 0.997 240 D CA 1.224 55.330 54.000 0.178 0.000 0.840 240 D CB -0.431 40.472 40.800 0.173 0.000 0.947 240 D HN 0.625 nan 8.370 nan 0.000 0.452 241 E N 0.286 120.629 120.200 0.240 0.000 2.118 241 E HA -0.197 4.153 4.350 0.000 0.000 0.195 241 E C 1.954 178.673 176.600 0.199 0.000 0.992 241 E CA 1.027 57.568 56.400 0.235 0.000 0.804 241 E CB 0.002 29.783 29.700 0.135 0.000 0.741 241 E HN 0.204 nan 8.360 nan 0.000 0.458 242 A N 0.955 123.879 122.820 0.173 0.000 1.940 242 A HA -0.173 4.147 4.320 0.000 0.000 0.219 242 A C 2.161 179.831 177.584 0.144 0.000 1.176 242 A CA 1.178 53.296 52.037 0.136 0.000 0.631 242 A CB -0.620 18.508 19.000 0.213 0.000 0.814 242 A HN 0.298 nan 8.150 nan 0.000 0.446 243 L N -1.357 119.974 121.223 0.180 0.000 2.046 243 L HA -0.210 4.130 4.340 0.000 0.000 0.208 243 L C 2.626 179.568 176.870 0.121 0.000 1.077 243 L CA 1.407 56.384 54.840 0.228 0.000 0.747 243 L CB -0.936 41.202 42.059 0.131 0.000 0.896 243 L HN 0.481 nan 8.230 nan 0.000 0.432 244 H N -0.225 118.936 119.070 0.151 0.000 2.389 244 H HA -0.098 4.458 4.556 0.000 0.000 0.299 244 H C 2.238 177.586 175.328 0.034 0.000 1.081 244 H CA 1.088 57.196 56.048 0.101 0.000 1.345 244 H CB 0.151 29.959 29.762 0.075 0.000 1.393 244 H HN 0.352 nan 8.280 nan 0.000 0.520 245 E N 0.611 120.883 120.200 0.120 0.000 2.051 245 E HA -0.098 4.252 4.350 0.000 0.000 0.192 245 E C 2.540 179.103 176.600 -0.061 0.000 0.991 245 E CA 0.590 57.005 56.400 0.026 0.000 0.799 245 E CB -0.195 29.508 29.700 0.005 0.000 0.748 245 E HN 0.197 nan 8.360 nan 0.000 0.449 246 V N 1.454 121.280 119.914 -0.146 0.000 2.358 246 V HA -0.210 3.910 4.120 0.000 0.000 0.246 246 V C 2.437 178.208 176.094 -0.537 0.000 1.047 246 V CA 1.568 63.647 62.300 -0.368 0.000 1.035 246 V CB -0.782 30.712 31.823 -0.548 0.000 0.658 246 V HN 0.233 nan 8.190 nan 0.000 0.452 247 A N 0.238 122.765 122.820 -0.488 0.000 1.883 247 A HA -0.197 4.123 4.320 0.000 0.000 0.217 247 A C 2.452 179.983 177.584 -0.089 0.000 1.186 247 A CA 2.335 54.234 52.037 -0.229 0.000 0.624 247 A CB -0.883 18.195 19.000 0.129 0.000 0.822 247 A HN 0.573 nan 8.150 nan 0.000 0.444 248 A N 0.033 122.830 122.820 -0.037 0.000 1.883 248 A HA -0.217 4.103 4.320 0.000 0.000 0.217 248 A C 1.770 179.331 177.584 -0.038 0.000 1.186 248 A CA 2.039 54.071 52.037 -0.010 0.000 0.624 248 A CB -0.711 18.299 19.000 0.017 0.000 0.822 248 A HN 0.470 nan 8.150 nan 0.000 0.444 249 D N -0.084 120.273 120.400 -0.072 0.000 2.144 249 D HA -0.094 4.546 4.640 0.000 0.000 0.199 249 D C 1.909 178.167 176.300 -0.070 0.000 0.984 249 D CA 0.925 54.886 54.000 -0.064 0.000 0.834 249 D CB -0.318 40.441 40.800 -0.068 0.000 0.955 249 D HN 0.467 nan 8.370 nan 0.000 0.465 250 L N 0.513 121.668 121.223 -0.113 0.000 2.056 250 L HA -0.088 4.252 4.340 0.000 0.000 0.207 250 L C 2.490 179.343 176.870 -0.029 0.000 1.078 250 L CA 1.040 55.834 54.840 -0.077 0.000 0.749 250 L CB -0.412 41.581 42.059 -0.111 0.000 0.901 250 L HN -0.026 nan 8.230 nan 0.000 0.433 251 A N -0.214 122.594 122.820 -0.019 0.000 1.978 251 A HA -0.225 4.096 4.320 0.000 0.000 0.220 251 A C 2.087 179.672 177.584 0.002 0.000 1.170 251 A CA 1.649 53.689 52.037 0.006 0.000 0.636 251 A CB -0.413 18.599 19.000 0.019 0.000 0.810 251 A HN 0.468 nan 8.150 nan 0.000 0.448 252 E N -1.989 118.207 120.200 -0.007 0.000 2.481 252 E HA 0.224 4.574 4.350 0.000 0.000 0.195 252 E C 1.100 177.697 176.600 -0.005 0.000 1.047 252 E CA 0.343 56.740 56.400 -0.004 0.000 0.867 252 E CB -0.033 29.663 29.700 -0.007 0.000 0.858 252 E HN 0.758 nan 8.360 nan 0.000 0.513 253 G N 0.701 109.496 108.800 -0.008 0.000 2.175 253 G HA2 -0.219 3.742 3.960 0.000 0.000 0.182 253 G HA3 -0.219 3.742 3.960 0.000 0.000 0.182 253 G C 0.332 175.225 174.900 -0.011 0.000 1.003 253 G CA -0.220 44.877 45.100 -0.005 0.000 0.666 253 G HN 0.411 nan 8.290 nan 0.000 0.506 254 A N 0.462 123.270 122.820 -0.019 0.000 2.540 254 A HA 0.462 4.782 4.320 0.000 0.000 0.239 254 A C 1.208 178.779 177.584 -0.021 0.000 1.061 254 A CA 1.091 53.112 52.037 -0.026 0.000 0.758 254 A CB 0.243 19.222 19.000 -0.036 0.000 0.991 254 A HN 0.292 nan 8.150 nan 0.000 0.502 255 D N 1.070 121.453 120.400 -0.028 0.000 2.271 255 D HA 0.101 4.741 4.640 0.000 0.000 0.206 255 D C -0.096 176.200 176.300 -0.007 0.000 0.967 255 D CA 1.213 55.203 54.000 -0.017 0.000 0.867 255 D CB 0.117 40.900 40.800 -0.028 0.000 0.960 255 D HN 0.605 nan 8.370 nan 0.000 0.509 256 M N 0.068 119.642 119.600 -0.043 0.000 2.550 256 M HA 0.272 4.752 4.480 0.000 0.000 0.292 256 M C -0.768 175.522 176.300 -0.016 0.000 1.221 256 M CA -1.043 54.253 55.300 -0.006 0.000 0.873 256 M CB 3.321 35.778 32.600 -0.238 0.000 1.727 256 M HN -0.264 nan 8.290 nan 0.000 0.459 257 V N -0.403 119.553 119.914 0.068 0.000 2.680 257 V HA 0.840 4.960 4.120 0.000 0.000 0.309 257 V C -0.878 175.257 176.094 0.068 0.000 1.052 257 V CA -0.628 61.683 62.300 0.019 0.000 0.908 257 V CB 1.984 33.787 31.823 -0.033 0.000 1.001 257 V HN 1.019 nan 8.190 nan 0.000 0.431 258 M N 3.859 123.453 119.600 -0.011 0.000 2.535 258 M HA 0.768 5.249 4.480 0.000 0.000 0.314 258 M C -1.731 174.572 176.300 0.005 0.000 1.153 258 M CA -0.718 54.563 55.300 -0.031 0.000 0.924 258 M CB 2.357 34.799 32.600 -0.262 0.000 1.710 258 M HN 0.670 nan 8.290 nan 0.000 0.451 259 V N 3.678 123.621 119.914 0.048 0.000 2.459 259 V HA 0.585 4.705 4.120 0.000 0.000 0.295 259 V C -0.708 175.460 176.094 0.123 0.000 1.029 259 V CA -0.662 61.708 62.300 0.116 0.000 0.874 259 V CB 1.765 33.691 31.823 0.171 0.000 0.985 259 V HN 0.814 nan 8.190 nan 0.000 0.438 260 K N 6.039 126.532 120.400 0.155 0.000 2.535 260 K HA 0.575 4.896 4.320 0.000 0.000 0.251 260 K C -2.937 173.756 176.600 0.154 0.000 0.942 260 K CA -1.569 54.829 56.287 0.186 0.000 0.798 260 K CB 3.114 35.747 32.500 0.222 0.000 1.267 260 K HN 0.338 nan 8.250 nan 0.000 0.434 261 P HA 0.142 nan 4.420 nan 0.000 0.306 261 P C -0.096 177.380 177.300 0.293 0.000 1.301 261 P CA -0.139 63.103 63.100 0.238 0.000 0.744 261 P CB 0.541 32.386 31.700 0.241 0.000 1.400 262 G N -1.450 107.549 108.800 0.330 0.000 2.534 262 G HA2 0.004 3.964 3.960 0.000 0.000 0.220 262 G HA3 0.004 3.964 3.960 0.000 0.000 0.220 262 G C 1.330 176.549 174.900 0.532 0.000 1.699 262 G CA 0.347 45.706 45.100 0.432 0.000 0.769 262 G HN 0.428 nan 8.290 nan 0.000 0.632 263 M N 1.326 121.188 119.600 0.437 0.000 2.082 263 M HA -0.037 4.443 4.480 0.000 0.000 0.258 263 M C -0.633 175.634 176.300 -0.055 0.000 1.069 263 M CA 1.793 57.140 55.300 0.079 0.000 1.102 263 M CB -0.656 31.945 32.600 0.002 0.000 1.336 263 M HN 0.113 nan 8.290 nan 0.000 0.404 264 P HA -0.086 nan 4.420 nan 0.000 0.239 264 P C -0.429 176.391 177.300 -0.800 0.000 1.184 264 P CA 1.262 64.090 63.100 -0.453 0.000 0.760 264 P CB -0.223 31.129 31.700 -0.579 0.000 0.884 265 Y N -2.439 117.821 120.300 -0.068 0.000 2.721 265 Y HA 0.272 4.822 4.550 0.000 0.000 0.251 265 Y C 1.632 177.546 175.900 0.025 0.000 1.136 265 Y CA -0.324 57.735 58.100 -0.069 0.000 1.142 265 Y CB -0.405 37.993 38.460 -0.104 0.000 1.212 265 Y HN -0.213 nan 8.280 nan 0.000 0.565 266 L N 0.650 121.922 121.223 0.082 0.000 2.127 266 L HA -0.252 4.088 4.340 0.000 0.000 0.211 266 L C 2.176 179.087 176.870 0.068 0.000 1.089 266 L CA 1.828 56.719 54.840 0.085 0.000 0.757 266 L CB -0.264 41.788 42.059 -0.012 0.000 0.899 266 L HN 0.439 nan 8.230 nan 0.000 0.434 267 D N 0.505 120.924 120.400 0.033 0.000 2.149 267 D HA -0.231 4.409 4.640 0.000 0.000 0.198 267 D C 2.000 178.355 176.300 0.092 0.000 0.990 267 D CA 1.307 55.331 54.000 0.040 0.000 0.839 267 D CB -0.258 40.550 40.800 0.013 0.000 0.948 267 D HN 0.251 nan 8.370 nan 0.000 0.460 268 I N 1.143 121.801 120.570 0.146 0.000 2.202 268 I HA -0.176 3.994 4.170 0.000 0.000 0.242 268 I C 2.861 179.086 176.117 0.180 0.000 1.091 268 I CA 0.365 61.786 61.300 0.202 0.000 1.368 268 I CB -1.254 36.933 38.000 0.311 0.000 1.058 268 I HN -0.031 nan 8.210 nan 0.000 0.410 269 V N 1.445 121.464 119.914 0.174 0.000 2.278 269 V HA -0.336 3.784 4.120 0.000 0.000 0.251 269 V C 2.820 178.980 176.094 0.109 0.000 1.062 269 V CA 2.370 64.757 62.300 0.144 0.000 1.038 269 V CB -0.919 31.001 31.823 0.161 0.000 0.646 269 V HN 0.345 nan 8.190 nan 0.000 0.447 270 R N 0.362 120.915 120.500 0.089 0.000 2.080 270 R HA -0.151 4.189 4.340 0.000 0.000 0.236 270 R C 2.426 178.764 176.300 0.063 0.000 1.137 270 R CA 1.868 58.003 56.100 0.058 0.000 0.943 270 R CB -0.499 29.821 30.300 0.035 0.000 0.846 270 R HN 0.447 nan 8.270 nan 0.000 0.431 271 R N -0.447 120.101 120.500 0.079 0.000 2.073 271 R HA -0.090 4.250 4.340 0.000 0.000 0.234 271 R C 2.292 178.661 176.300 0.114 0.000 1.134 271 R CA 1.702 57.848 56.100 0.078 0.000 0.952 271 R CB -0.646 29.712 30.300 0.096 0.000 0.850 271 R HN 0.114 nan 8.270 nan 0.000 0.433 272 V N 1.880 121.902 119.914 0.180 0.000 2.252 272 V HA -0.317 3.803 4.120 0.000 0.000 0.249 272 V C 2.386 178.632 176.094 0.253 0.000 1.056 272 V CA 2.188 64.658 62.300 0.285 0.000 1.022 272 V CB -0.503 31.454 31.823 0.222 0.000 0.641 272 V HN 0.262 nan 8.190 nan 0.000 0.445 273 K N 0.641 121.126 120.400 0.142 0.000 2.057 273 K HA -0.188 4.132 4.320 0.000 0.000 0.207 273 K C 1.690 178.330 176.600 0.066 0.000 1.049 273 K CA 2.006 58.352 56.287 0.099 0.000 0.931 273 K CB -0.727 31.804 32.500 0.052 0.000 0.714 273 K HN 0.438 nan 8.250 nan 0.000 0.440 274 D N 0.239 120.661 120.400 0.037 0.000 2.117 274 D HA -0.139 4.501 4.640 0.000 0.000 0.197 274 D C 1.815 178.075 176.300 -0.067 0.000 0.987 274 D CA 1.226 55.221 54.000 -0.008 0.000 0.829 274 D CB -0.151 40.642 40.800 -0.011 0.000 0.961 274 D HN 0.343 nan 8.370 nan 0.000 0.460 275 E N -0.520 119.600 120.200 -0.133 0.000 2.028 275 E HA -0.053 4.297 4.350 0.000 0.000 0.190 275 E C 1.693 178.024 176.600 -0.448 0.000 0.984 275 E CA 0.986 57.146 56.400 -0.400 0.000 0.800 275 E CB -0.247 29.019 29.700 -0.722 0.000 0.758 275 E HN 0.256 nan 8.360 nan 0.000 0.448 276 F N 0.057 120.012 119.950 0.009 0.000 2.530 276 F HA 0.330 4.857 4.527 0.000 0.000 0.292 276 F C 0.567 176.375 175.800 0.014 0.000 1.109 276 F CA 0.277 58.284 58.000 0.011 0.000 1.450 276 F CB 0.114 39.123 39.000 0.015 0.000 1.114 276 F HN -0.176 nan 8.300 nan 0.000 0.560 277 R N -0.017 120.573 120.500 0.148 0.000 3.416 277 R HA -0.144 4.196 4.340 0.000 0.000 0.263 277 R C -0.309 176.051 176.300 0.101 0.000 1.053 277 R CA 0.362 56.516 56.100 0.090 0.000 0.705 277 R CB -2.264 28.067 30.300 0.051 0.000 1.124 277 R HN 0.264 nan 8.270 nan 0.000 0.444 278 A N 0.436 123.332 122.820 0.126 0.000 2.386 278 A HA 0.770 5.090 4.320 0.000 0.000 0.308 278 A C -2.492 175.146 177.584 0.089 0.000 1.128 278 A CA -1.870 50.230 52.037 0.105 0.000 0.789 278 A CB 1.116 20.182 19.000 0.109 0.000 1.325 278 A HN -0.085 nan 8.150 nan 0.000 0.437 279 P HA 0.247 nan 4.420 nan 0.000 0.266 279 P C -0.685 176.739 177.300 0.207 0.000 1.215 279 P CA 0.665 63.853 63.100 0.146 0.000 0.763 279 P CB 0.550 32.408 31.700 0.263 0.000 0.806 280 T N 4.451 119.002 114.554 -0.006 0.000 2.840 280 T HA 0.556 4.906 4.350 0.000 0.000 0.287 280 T C -0.576 173.983 174.700 -0.234 0.000 0.991 280 T CA -0.134 61.975 62.100 0.016 0.000 0.964 280 T CB 0.233 69.101 68.868 -0.001 0.000 0.954 280 T HN 0.017 nan 8.240 nan 0.000 0.438 281 F N 1.623 121.525 119.950 -0.079 0.000 2.575 281 F HA 0.835 5.362 4.527 0.000 0.000 0.330 281 F C 0.081 175.794 175.800 -0.145 0.000 1.056 281 F CA -1.129 56.790 58.000 -0.135 0.000 0.964 281 F CB 1.698 40.587 39.000 -0.185 0.000 1.258 281 F HN 0.272 nan 8.300 nan 0.000 0.484 282 V N 1.763 121.637 119.914 -0.067 0.000 2.932 282 V HA 0.458 4.578 4.120 0.000 0.000 0.307 282 V C -2.130 173.819 176.094 -0.241 0.000 1.147 282 V CA -0.676 61.538 62.300 -0.143 0.000 0.951 282 V CB 2.128 33.830 31.823 -0.201 0.000 1.031 282 V HN 0.573 nan 8.190 nan 0.000 0.426 283 Y N 4.697 124.856 120.300 -0.235 0.000 2.369 283 Y HA 0.466 5.016 4.550 0.000 0.000 0.337 283 Y C 0.285 176.099 175.900 -0.143 0.000 0.961 283 Y CA -0.403 57.581 58.100 -0.193 0.000 1.186 283 Y CB 1.504 39.915 38.460 -0.081 0.000 1.139 283 Y HN 0.724 nan 8.280 nan 0.000 0.494 284 Q N 6.562 126.417 119.800 0.092 0.000 2.402 284 Q HA 0.405 4.745 4.340 0.000 0.000 0.238 284 Q C -0.411 175.872 176.000 0.471 0.000 1.126 284 Q CA -0.496 55.462 55.803 0.258 0.000 0.904 284 Q CB 0.255 29.135 28.738 0.238 0.000 1.357 284 Q HN 0.669 nan 8.270 nan 0.000 0.491 285 V N 1.152 121.322 119.914 0.427 0.000 3.441 285 V HA 0.202 4.322 4.120 0.000 0.000 0.300 285 V C 1.408 177.817 176.094 0.524 0.000 1.062 285 V CA 0.443 62.977 62.300 0.390 0.000 1.064 285 V CB 1.034 32.983 31.823 0.210 0.000 1.197 285 V HN 0.882 nan 8.190 nan 0.000 0.451 286 S N 0.785 116.765 115.700 0.466 0.000 2.374 286 S HA -0.121 4.349 4.470 0.000 0.000 0.227 286 S C 1.923 176.696 174.600 0.289 0.000 1.037 286 S CA 1.492 59.832 58.200 0.234 0.000 1.024 286 S CB -1.518 61.781 63.200 0.164 0.000 0.861 286 S HN 1.555 nan 8.310 nan 0.000 0.456 287 G N 1.460 110.460 108.800 0.332 0.000 2.422 287 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 287 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 287 G C 1.380 176.521 174.900 0.403 0.000 1.146 287 G CA 0.783 46.096 45.100 0.356 0.000 0.769 287 G HN 0.671 nan 8.290 nan 0.000 0.547 288 E N -0.709 119.734 120.200 0.404 0.000 2.072 288 E HA -0.125 4.225 4.350 0.000 0.000 0.191 288 E C 2.054 178.958 176.600 0.508 0.000 0.985 288 E CA 0.876 57.528 56.400 0.420 0.000 0.801 288 E CB -0.286 29.628 29.700 0.355 0.000 0.750 288 E HN 0.565 nan 8.360 nan 0.000 0.452 289 Y N 1.535 122.012 120.300 0.295 0.000 2.097 289 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 289 Y C 2.277 178.273 175.900 0.161 0.000 1.152 289 Y CA 1.745 59.909 58.100 0.106 0.000 1.136 289 Y CB -0.395 38.007 38.460 -0.097 0.000 0.975 289 Y HN -0.000 nan 8.280 nan 0.000 0.498 290 A N 0.558 123.486 122.820 0.179 0.000 1.877 290 A HA -0.212 4.108 4.320 0.000 0.000 0.216 290 A C 2.312 179.927 177.584 0.051 0.000 1.186 290 A CA 2.089 54.169 52.037 0.071 0.000 0.620 290 A CB -0.837 18.244 19.000 0.137 0.000 0.822 290 A HN 0.622 nan 8.150 nan 0.000 0.443 291 M N -1.628 118.059 119.600 0.144 0.000 2.080 291 M HA -0.196 4.285 4.480 0.000 0.000 0.260 291 M C 2.219 178.553 176.300 0.056 0.000 1.068 291 M CA 2.055 57.418 55.300 0.105 0.000 1.109 291 M CB -0.712 31.965 32.600 0.127 0.000 1.342 291 M HN 0.564 nan 8.290 nan 0.000 0.405 292 H N -0.599 118.536 119.070 0.107 0.000 2.293 292 H HA -0.148 4.408 4.556 0.000 0.000 0.300 292 H C 1.961 177.322 175.328 0.055 0.000 1.082 292 H CA 2.130 58.250 56.048 0.120 0.000 1.308 292 H CB -0.160 29.754 29.762 0.254 0.000 1.375 292 H HN 0.194 nan 8.280 nan 0.000 0.495 293 M N 0.279 119.936 119.600 0.096 0.000 2.086 293 M HA -0.057 4.423 4.480 0.000 0.000 0.261 293 M C 2.452 178.714 176.300 -0.063 0.000 1.067 293 M CA 1.801 57.074 55.300 -0.046 0.000 1.116 293 M CB -0.818 31.548 32.600 -0.391 0.000 1.348 293 M HN 0.319 nan 8.290 nan 0.000 0.407 294 G N -0.725 108.028 108.800 -0.079 0.000 2.513 294 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 294 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 294 G C 1.543 176.324 174.900 -0.200 0.000 1.160 294 G CA 1.414 46.442 45.100 -0.120 0.000 0.767 294 G HN 0.689 nan 8.290 nan 0.000 0.571 295 A N 0.400 123.161 122.820 -0.099 0.000 1.929 295 A HA 0.148 4.468 4.320 0.000 0.000 0.216 295 A C 2.420 179.956 177.584 -0.080 0.000 1.176 295 A CA 1.208 53.209 52.037 -0.061 0.000 0.628 295 A CB -0.276 18.795 19.000 0.119 0.000 0.816 295 A HN 0.393 nan 8.150 nan 0.000 0.444 296 I N -0.581 119.966 120.570 -0.038 0.000 2.226 296 I HA -0.301 3.869 4.170 0.000 0.000 0.245 296 I C 2.721 178.791 176.117 -0.079 0.000 1.100 296 I CA 1.453 62.738 61.300 -0.026 0.000 1.374 296 I CB -0.389 37.616 38.000 0.008 0.000 1.057 296 I HN 0.403 nan 8.210 nan 0.000 0.413 297 Q N 0.410 120.141 119.800 -0.116 0.000 2.224 297 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 297 Q C 1.602 177.470 176.000 -0.220 0.000 0.970 297 Q CA 1.009 56.733 55.803 -0.131 0.000 0.865 297 Q CB -0.088 28.585 28.738 -0.107 0.000 0.922 297 Q HN 0.486 nan 8.270 nan 0.000 0.445 298 N N -0.374 118.081 118.700 -0.408 0.000 2.515 298 N HA -0.011 4.729 4.740 0.000 0.000 0.185 298 N C 0.742 175.976 175.510 -0.460 0.000 1.109 298 N CA 1.029 53.678 53.050 -0.669 0.000 0.903 298 N CB 0.416 37.924 38.487 -1.632 0.000 0.969 298 N HN 0.369 nan 8.380 nan 0.000 0.450 299 G N -0.516 108.155 108.800 -0.214 0.000 2.176 299 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 299 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 299 G C 0.437 175.441 174.900 0.174 0.000 1.024 299 G CA 0.252 45.344 45.100 -0.012 0.000 0.755 299 G HN 0.292 nan 8.290 nan 0.000 0.507 300 W N -1.386 119.909 121.300 -0.008 0.000 2.704 300 W HA 0.609 5.269 4.660 0.000 0.000 0.266 300 W C 0.715 177.223 176.519 -0.019 0.000 1.266 300 W CA -0.206 57.130 57.345 -0.015 0.000 1.377 300 W CB -0.047 29.401 29.460 -0.019 0.000 1.082 300 W HN 0.226 nan 8.180 nan 0.000 0.608 301 L N -0.434 120.905 121.223 0.193 0.000 2.388 301 L HA 0.648 4.988 4.340 0.000 0.000 0.264 301 L C 0.161 177.066 176.870 0.059 0.000 0.998 301 L CA -1.686 53.216 54.840 0.103 0.000 0.817 301 L CB 1.076 43.185 42.059 0.085 0.000 1.338 301 L HN -0.172 nan 8.230 nan 0.000 0.414 302 A N 1.604 124.447 122.820 0.038 0.000 2.351 302 A HA 0.270 4.590 4.320 0.000 0.000 0.257 302 A C 1.141 178.726 177.584 0.003 0.000 1.087 302 A CA -0.081 51.968 52.037 0.019 0.000 0.798 302 A CB 0.083 19.090 19.000 0.012 0.000 1.033 302 A HN 0.899 nan 8.150 nan 0.000 0.488 303 E N 0.866 121.061 120.200 -0.008 0.000 2.209 303 E HA -0.199 4.151 4.350 0.000 0.000 0.196 303 E C 1.931 178.495 176.600 -0.060 0.000 0.993 303 E CA 1.518 57.899 56.400 -0.032 0.000 0.819 303 E CB -0.062 29.628 29.700 -0.018 0.000 0.745 303 E HN 0.887 nan 8.360 nan 0.000 0.477 304 S N 0.043 115.720 115.700 -0.038 0.000 2.440 304 S HA -0.167 4.303 4.470 0.000 0.000 0.238 304 S C 2.123 176.688 174.600 -0.058 0.000 1.010 304 S CA 1.195 59.368 58.200 -0.045 0.000 0.972 304 S CB -0.791 62.394 63.200 -0.026 0.000 0.774 304 S HN 0.307 nan 8.310 nan 0.000 0.501 305 V N -0.215 119.674 119.914 -0.042 0.000 2.720 305 V HA -0.062 4.058 4.120 0.000 0.000 0.256 305 V C 2.084 178.113 176.094 -0.109 0.000 1.082 305 V CA 1.352 63.643 62.300 -0.015 0.000 1.101 305 V CB -1.166 30.712 31.823 0.092 0.000 0.693 305 V HN 0.529 nan 8.190 nan 0.000 0.479 306 I N -0.477 119.948 120.570 -0.241 0.000 2.133 306 I HA -0.146 4.024 4.170 0.000 0.000 0.238 306 I C 2.448 178.407 176.117 -0.264 0.000 1.074 306 I CA 1.466 62.484 61.300 -0.471 0.000 1.342 306 I CB -0.389 37.207 38.000 -0.674 0.000 1.053 306 I HN 0.292 nan 8.210 nan 0.000 0.404 307 L N 0.576 121.702 121.223 -0.161 0.000 2.201 307 L HA -0.160 4.181 4.340 0.000 0.000 0.212 307 L C 2.395 179.218 176.870 -0.077 0.000 1.105 307 L CA 1.567 56.354 54.840 -0.088 0.000 0.775 307 L CB -1.011 41.014 42.059 -0.058 0.000 0.913 307 L HN 0.286 nan 8.230 nan 0.000 0.440 308 E N -0.724 119.424 120.200 -0.085 0.000 2.051 308 E HA -0.224 4.126 4.350 0.000 0.000 0.192 308 E C 2.283 178.813 176.600 -0.116 0.000 0.991 308 E CA 1.507 57.859 56.400 -0.079 0.000 0.799 308 E CB 0.073 29.739 29.700 -0.056 0.000 0.748 308 E HN 0.554 nan 8.360 nan 0.000 0.449 309 S N 0.297 115.913 115.700 -0.140 0.000 2.399 309 S HA -0.134 4.336 4.470 0.000 0.000 0.231 309 S C 2.051 176.498 174.600 -0.255 0.000 1.022 309 S CA 0.919 58.984 58.200 -0.224 0.000 0.983 309 S CB -0.441 62.595 63.200 -0.273 0.000 0.803 309 S HN 0.296 nan 8.310 nan 0.000 0.480 310 L N 0.907 122.096 121.223 -0.057 0.000 2.095 310 L HA -0.020 4.320 4.340 0.000 0.000 0.204 310 L C 2.979 179.888 176.870 0.066 0.000 1.080 310 L CA 1.394 56.315 54.840 0.136 0.000 0.759 310 L CB -1.295 40.841 42.059 0.128 0.000 0.914 310 L HN 0.332 nan 8.230 nan 0.000 0.439 311 T N 0.400 114.940 114.554 -0.024 0.000 2.699 311 T HA -0.248 4.102 4.350 0.000 0.000 0.268 311 T C 2.059 176.714 174.700 -0.076 0.000 1.036 311 T CA 1.432 63.509 62.100 -0.038 0.000 1.147 311 T CB -0.303 68.536 68.868 -0.049 0.000 0.862 311 T HN 0.454 nan 8.240 nan 0.000 0.446 312 A N 1.267 123.981 122.820 -0.176 0.000 1.903 312 A HA -0.126 4.195 4.320 0.000 0.000 0.219 312 A C 1.962 179.415 177.584 -0.218 0.000 1.191 312 A CA 1.769 53.651 52.037 -0.258 0.000 0.638 312 A CB -1.107 17.640 19.000 -0.423 0.000 0.823 312 A HN 0.464 nan 8.150 nan 0.000 0.451 313 F N 0.150 120.085 119.950 -0.024 0.000 2.095 313 F HA -0.144 4.383 4.527 0.000 0.000 0.298 313 F C 2.383 178.155 175.800 -0.047 0.000 1.104 313 F CA 1.614 59.597 58.000 -0.028 0.000 1.232 313 F CB -0.438 38.545 39.000 -0.028 0.000 0.987 313 F HN 0.050 nan 8.300 nan 0.000 0.475 314 K N 0.266 120.738 120.400 0.120 0.000 2.026 314 K HA -0.154 4.166 4.320 0.000 0.000 0.208 314 K C 2.242 178.848 176.600 0.010 0.000 1.048 314 K CA 1.119 57.429 56.287 0.038 0.000 0.929 314 K CB -0.696 31.813 32.500 0.015 0.000 0.713 314 K HN 0.209 nan 8.250 nan 0.000 0.439 315 R N 0.536 121.033 120.500 -0.006 0.000 2.096 315 R HA -0.063 4.277 4.340 0.000 0.000 0.235 315 R C 1.926 178.218 176.300 -0.013 0.000 1.127 315 R CA 1.390 57.478 56.100 -0.021 0.000 0.968 315 R CB -0.138 30.137 30.300 -0.042 0.000 0.861 315 R HN 0.144 nan 8.270 nan 0.000 0.440 316 A N -0.700 122.120 122.820 0.000 0.000 2.119 316 A HA 0.103 4.423 4.320 0.000 0.000 0.217 316 A C 1.435 179.038 177.584 0.032 0.000 1.153 316 A CA 1.279 53.327 52.037 0.019 0.000 0.692 316 A CB -0.065 18.960 19.000 0.042 0.000 0.799 316 A HN 0.614 nan 8.150 nan 0.000 0.458 317 G N -2.928 105.886 108.800 0.024 0.000 2.227 317 G HA2 0.240 4.200 3.960 0.000 0.000 0.168 317 G HA3 0.240 4.200 3.960 0.000 0.000 0.168 317 G C 0.275 175.160 174.900 -0.024 0.000 1.006 317 G CA -0.001 45.103 45.100 0.006 0.000 0.684 317 G HN 1.377 nan 8.290 nan 0.000 0.489 318 A N 0.507 123.316 122.820 -0.019 0.000 2.401 318 A HA 0.574 4.894 4.320 0.000 0.000 0.259 318 A C 1.066 178.521 177.584 -0.216 0.000 1.103 318 A CA 0.616 52.583 52.037 -0.116 0.000 0.789 318 A CB 0.353 19.311 19.000 -0.069 0.000 1.035 318 A HN 0.160 nan 8.150 nan 0.000 0.491 319 D N 1.569 121.714 120.400 -0.425 0.000 2.249 319 D HA 0.133 4.773 4.640 0.000 0.000 0.205 319 D C 0.862 176.786 176.300 -0.627 0.000 0.962 319 D CA 1.680 55.370 54.000 -0.518 0.000 0.860 319 D CB 0.418 40.854 40.800 -0.605 0.000 0.955 319 D HN 0.712 nan 8.370 nan 0.000 0.505 320 G N 0.076 108.351 108.800 -0.875 0.000 2.720 320 G HA2 0.561 4.522 3.960 0.000 0.000 0.295 320 G HA3 0.561 4.522 3.960 0.000 0.000 0.295 320 G C -1.533 173.219 174.900 -0.247 0.000 1.437 320 G CA -0.640 44.193 45.100 -0.445 0.000 0.886 320 G HN -0.019 nan 8.290 nan 0.000 0.509 321 I N 0.905 121.379 120.570 -0.160 0.000 2.447 321 I HA 0.290 4.460 4.170 0.000 0.000 0.287 321 I C -0.783 175.161 176.117 -0.287 0.000 1.023 321 I CA -0.724 60.407 61.300 -0.281 0.000 1.083 321 I CB 2.117 39.951 38.000 -0.277 0.000 1.245 321 I HN 0.145 nan 8.210 nan 0.000 0.434 322 L N 5.684 126.652 121.223 -0.424 0.000 2.315 322 L HA 0.434 4.774 4.340 0.000 0.000 0.283 322 L C 0.415 176.926 176.870 -0.599 0.000 1.089 322 L CA 0.543 54.996 54.840 -0.646 0.000 0.833 322 L CB 0.700 42.060 42.059 -1.164 0.000 1.170 322 L HN 0.589 nan 8.230 nan 0.000 0.442 323 T N 1.631 115.897 114.554 -0.479 0.000 2.971 323 T HA 0.362 4.712 4.350 0.000 0.000 0.304 323 T C 0.709 175.177 174.700 -0.386 0.000 1.038 323 T CA -0.384 61.534 62.100 -0.304 0.000 1.007 323 T CB 0.498 69.356 68.868 -0.017 0.000 1.055 323 T HN 0.382 nan 8.240 nan 0.000 0.451 324 Y N 2.963 123.150 120.300 -0.188 0.000 2.497 324 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 324 Y C 1.365 177.090 175.900 -0.292 0.000 1.137 324 Y CA 0.565 58.420 58.100 -0.409 0.000 1.285 324 Y CB -0.372 37.574 38.460 -0.858 0.000 0.991 324 Y HN 0.645 nan 8.280 nan 0.000 0.556 325 F N -0.754 119.316 119.950 0.200 0.000 2.811 325 F HA 0.153 4.680 4.527 0.000 0.000 0.301 325 F C 2.140 177.976 175.800 0.059 0.000 1.151 325 F CA -0.017 58.099 58.000 0.194 0.000 1.412 325 F CB -0.847 38.270 39.000 0.195 0.000 1.113 325 F HN 0.031 nan 8.300 nan 0.000 0.579 326 A N 0.436 123.312 122.820 0.092 0.000 1.892 326 A HA -0.283 4.037 4.320 0.000 0.000 0.218 326 A C 2.430 180.030 177.584 0.027 0.000 1.188 326 A CA 2.069 54.104 52.037 -0.003 0.000 0.631 326 A CB -0.620 18.279 19.000 -0.168 0.000 0.822 326 A HN 0.352 nan 8.150 nan 0.000 0.447 327 K N -0.757 119.659 120.400 0.028 0.000 2.025 327 K HA -0.222 4.098 4.320 0.000 0.000 0.207 327 K C 2.384 179.072 176.600 0.148 0.000 1.049 327 K CA 1.690 58.046 56.287 0.115 0.000 0.933 327 K CB -0.216 32.414 32.500 0.217 0.000 0.714 327 K HN 0.636 nan 8.250 nan 0.000 0.438 328 Q N 0.093 120.005 119.800 0.186 0.000 2.096 328 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 328 Q C 1.829 177.902 176.000 0.120 0.000 0.982 328 Q CA 1.812 57.721 55.803 0.176 0.000 0.850 328 Q CB -0.218 28.674 28.738 0.257 0.000 0.901 328 Q HN 0.406 nan 8.270 nan 0.000 0.422 329 A N 0.638 123.531 122.820 0.122 0.000 1.902 329 A HA -0.112 4.208 4.320 0.000 0.000 0.217 329 A C 2.300 179.916 177.584 0.054 0.000 1.181 329 A CA 1.685 53.763 52.037 0.067 0.000 0.623 329 A CB -1.081 17.963 19.000 0.072 0.000 0.818 329 A HN 0.586 nan 8.150 nan 0.000 0.443 330 A N -0.172 122.685 122.820 0.062 0.000 1.877 330 A HA -0.183 4.137 4.320 0.000 0.000 0.216 330 A C 1.883 179.500 177.584 0.055 0.000 1.186 330 A CA 1.708 53.776 52.037 0.053 0.000 0.620 330 A CB -0.599 18.436 19.000 0.058 0.000 0.822 330 A HN 0.634 nan 8.150 nan 0.000 0.443 331 E N -0.387 119.855 120.200 0.070 0.000 2.033 331 E HA -0.291 4.060 4.350 0.000 0.000 0.199 331 E C 2.341 178.968 176.600 0.045 0.000 1.011 331 E CA 1.809 58.247 56.400 0.063 0.000 0.815 331 E CB -0.271 29.474 29.700 0.075 0.000 0.755 331 E HN 0.729 nan 8.360 nan 0.000 0.451 332 Q N 0.272 120.096 119.800 0.041 0.000 2.061 332 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 332 Q C 2.439 178.451 176.000 0.021 0.000 0.984 332 Q CA 1.163 56.982 55.803 0.026 0.000 0.846 332 Q CB -0.169 28.578 28.738 0.015 0.000 0.902 332 Q HN 0.319 nan 8.270 nan 0.000 0.421 333 L N 0.039 121.276 121.223 0.022 0.000 2.046 333 L HA -0.214 4.126 4.340 0.000 0.000 0.208 333 L C 2.665 179.547 176.870 0.020 0.000 1.077 333 L CA 1.260 56.111 54.840 0.018 0.000 0.747 333 L CB -0.400 41.670 42.059 0.018 0.000 0.896 333 L HN 0.184 nan 8.230 nan 0.000 0.432 334 R N 1.010 121.525 120.500 0.025 0.000 2.096 334 R HA -0.103 4.237 4.340 0.000 0.000 0.235 334 R C 0.494 176.808 176.300 0.023 0.000 1.127 334 R CA 1.286 57.401 56.100 0.025 0.000 0.968 334 R CB 0.244 30.562 30.300 0.030 0.000 0.861 334 R HN 0.384 nan 8.270 nan 0.000 0.440 335 R N -1.341 119.173 120.500 0.023 0.000 2.880 335 R HA 0.275 4.615 4.340 0.000 0.000 0.189 335 R C -1.102 175.211 176.300 0.021 0.000 1.460 335 R CA -0.078 56.034 56.100 0.021 0.000 1.164 335 R CB 0.263 30.576 30.300 0.022 0.000 1.533 335 R HN 0.231 nan 8.270 nan 0.000 0.666 336 G N 0.000 108.811 108.800 0.018 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925