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 2h52_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVEDQ DATA SEQUENCE GKVKQ 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 0.000 174.340 174.600 -0.434 0.000 1.055 2 S CA 0.000 58.050 58.200 -0.251 0.000 1.107 2 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 3 K N 0.411 120.468 120.400 -0.572 0.000 2.328 3 K HA 0.738 5.058 4.320 -0.000 0.000 0.246 3 K C -1.936 174.237 176.600 -0.711 0.000 0.955 3 K CA -0.632 55.362 56.287 -0.487 0.000 0.817 3 K CB 1.938 34.326 32.500 -0.187 0.000 1.208 3 K HN 0.425 nan 8.250 nan 0.000 0.432 4 Y N 0.323 120.652 120.300 0.049 0.000 2.477 4 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 4 Y C -0.335 175.619 175.900 0.089 0.000 0.981 4 Y CA -1.057 57.082 58.100 0.066 0.000 1.033 4 Y CB 1.899 40.405 38.460 0.077 0.000 1.245 4 Y HN 0.179 nan 8.280 nan 0.000 0.455 5 K N 3.817 124.363 120.400 0.243 0.000 2.316 5 K HA 0.803 5.123 4.320 -0.000 0.000 0.251 5 K C -1.259 175.506 176.600 0.275 0.000 0.934 5 K CA -0.854 55.566 56.287 0.221 0.000 0.802 5 K CB 2.467 35.075 32.500 0.181 0.000 1.171 5 K HN 0.709 nan 8.250 nan 0.000 0.426 6 L N -0.821 120.560 121.223 0.263 0.000 2.341 6 L HA 0.692 5.031 4.340 -0.000 0.000 0.254 6 L C -1.172 175.830 176.870 0.219 0.000 1.040 6 L CA -1.256 53.755 54.840 0.284 0.000 0.837 6 L CB 1.411 43.639 42.059 0.282 0.000 1.425 6 L HN 0.322 nan 8.230 nan 0.000 0.414 7 I N 2.434 123.126 120.570 0.202 0.000 2.465 7 I HA 0.571 4.741 4.170 -0.000 0.000 0.291 7 I C -0.243 175.907 176.117 0.054 0.000 1.014 7 I CA -0.344 61.006 61.300 0.083 0.000 1.093 7 I CB 1.793 39.794 38.000 0.001 0.000 1.267 7 I HN 0.870 nan 8.210 nan 0.000 0.431 8 M N 7.059 126.673 119.600 0.023 0.000 2.593 8 M HA 0.916 5.396 4.480 -0.000 0.000 0.290 8 M C -1.859 174.434 176.300 -0.012 0.000 1.244 8 M CA -0.783 54.517 55.300 -0.000 0.000 0.857 8 M CB 3.177 35.777 32.600 0.000 0.000 1.738 8 M HN 0.350 nan 8.290 nan 0.000 0.461 9 L N -0.821 120.379 121.223 -0.037 0.000 2.869 9 L HA 0.741 5.081 4.340 -0.000 0.000 0.265 9 L C -1.521 175.295 176.870 -0.091 0.000 1.011 9 L CA -0.962 53.856 54.840 -0.036 0.000 0.913 9 L CB 1.603 43.642 42.059 -0.032 0.000 1.490 9 L HN 0.979 nan 8.230 nan 0.000 0.410 10 R N -0.743 119.688 120.500 -0.115 0.000 2.589 10 R HA 0.704 5.044 4.340 -0.000 0.000 0.293 10 R C -0.588 175.557 176.300 -0.258 0.000 0.963 10 R CA -0.714 55.241 56.100 -0.241 0.000 0.905 10 R CB 1.128 31.283 30.300 -0.243 0.000 1.144 10 R HN 0.901 nan 8.270 nan 0.000 0.459 11 H N 0.600 119.612 119.070 -0.096 0.000 2.801 11 H HA 0.304 4.860 4.556 -0.000 0.000 0.377 11 H C 0.603 175.917 175.328 -0.024 0.000 1.304 11 H CA -0.002 56.007 56.048 -0.066 0.000 1.451 11 H CB 0.046 29.763 29.762 -0.075 0.000 1.474 11 H HN 0.874 nan 8.280 nan 0.000 0.620 12 G N -0.954 107.935 108.800 0.148 0.000 2.606 12 G HA2 0.428 4.388 3.960 -0.000 0.000 0.252 12 G HA3 0.428 4.388 3.960 -0.000 0.000 0.252 12 G C -0.235 174.780 174.900 0.191 0.000 1.206 12 G CA -0.180 44.978 45.100 0.098 0.000 0.861 12 G HN 1.039 nan 8.290 nan 0.000 0.561 13 E N -0.636 119.626 120.200 0.103 0.000 2.360 13 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 13 E C 0.805 177.466 176.600 0.101 0.000 1.022 13 E CA -0.031 56.438 56.400 0.116 0.000 0.887 13 E CB 0.753 30.492 29.700 0.065 0.000 0.990 13 E HN 0.992 nan 8.360 nan 0.000 0.426 14 G N -0.536 108.328 108.800 0.107 0.000 2.583 14 G HA2 0.514 4.474 3.960 -0.000 0.000 0.280 14 G HA3 0.514 4.474 3.960 -0.000 0.000 0.280 14 G C 1.379 176.328 174.900 0.082 0.000 1.376 14 G CA 0.432 45.565 45.100 0.054 0.000 1.043 14 G HN 1.142 nan 8.290 nan 0.000 0.538 15 A N -1.145 121.724 122.820 0.081 0.000 1.883 15 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 15 A C 2.092 179.832 177.584 0.260 0.000 1.186 15 A CA 1.870 53.996 52.037 0.148 0.000 0.624 15 A CB -0.798 18.299 19.000 0.161 0.000 0.822 15 A HN 0.645 nan 8.150 nan 0.000 0.444 16 W N 0.098 121.388 121.300 -0.017 0.000 2.329 16 W HA -0.125 4.535 4.660 -0.000 0.000 0.324 16 W C 2.099 178.594 176.519 -0.040 0.000 1.222 16 W CA 1.501 58.827 57.345 -0.033 0.000 1.270 16 W CB -1.334 28.098 29.460 -0.045 0.000 1.167 16 W HN 0.391 nan 8.180 nan 0.000 0.467 17 N N -0.030 118.811 118.700 0.234 0.000 2.272 17 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 17 N C 1.623 177.163 175.510 0.050 0.000 1.014 17 N CA 1.624 54.737 53.050 0.106 0.000 0.870 17 N CB -0.375 38.181 38.487 0.114 0.000 0.975 17 N HN 0.148 nan 8.380 nan 0.000 0.433 18 K N 1.051 121.493 120.400 0.069 0.000 2.097 18 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 18 K C 0.862 177.465 176.600 0.006 0.000 1.050 18 K CA 1.129 57.437 56.287 0.035 0.000 0.938 18 K CB 0.088 32.615 32.500 0.045 0.000 0.718 18 K HN 0.420 nan 8.250 nan 0.000 0.442 19 E N 0.099 120.300 120.200 0.001 0.000 2.403 19 E HA -0.026 4.324 4.350 -0.000 0.000 0.188 19 E C -0.281 176.259 176.600 -0.099 0.000 1.056 19 E CA -0.102 56.269 56.400 -0.048 0.000 0.892 19 E CB -0.186 29.478 29.700 -0.061 0.000 1.049 19 E HN 0.150 nan 8.360 nan 0.000 0.465 20 N N 1.600 120.245 118.700 -0.092 0.000 2.756 20 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 20 N C -1.409 173.941 175.510 -0.266 0.000 1.062 20 N CA 0.545 53.500 53.050 -0.158 0.000 0.696 20 N CB -0.816 37.583 38.487 -0.148 0.000 0.946 20 N HN 0.352 nan 8.380 nan 0.000 0.548 21 R N 0.183 120.541 120.500 -0.237 0.000 2.562 21 R HA 0.347 4.687 4.340 -0.000 0.000 0.298 21 R C -0.238 175.972 176.300 -0.150 0.000 0.961 21 R CA -0.793 55.115 56.100 -0.319 0.000 0.881 21 R CB 0.663 30.664 30.300 -0.499 0.000 1.159 21 R HN 0.020 nan 8.270 nan 0.000 0.450 22 F N 1.022 120.931 119.950 -0.067 0.000 2.578 22 F HA -0.045 4.481 4.527 -0.000 0.000 0.381 22 F C 1.553 177.504 175.800 0.253 0.000 1.069 22 F CA -0.034 57.955 58.000 -0.019 0.000 1.231 22 F CB 0.421 39.261 39.000 -0.266 0.000 1.086 22 F HN 0.566 nan 8.300 nan 0.000 0.564 23 C N 1.617 121.200 119.300 0.472 0.000 2.480 23 C HA 0.151 4.610 4.460 -0.000 0.000 0.304 23 C C 2.167 177.269 174.990 0.187 0.000 1.399 23 C CA 1.131 60.359 59.018 0.350 0.000 1.900 23 C CB -0.563 27.277 27.740 0.167 0.000 2.194 23 C HN 1.082 nan 8.230 nan 0.000 0.550 24 S N -0.577 115.264 115.700 0.236 0.000 4.112 24 S HA -0.340 4.130 4.470 -0.000 0.000 0.602 24 S C 0.550 175.201 174.600 0.086 0.000 1.939 24 S CA 2.034 60.351 58.200 0.195 0.000 4.230 24 S CB -1.773 61.565 63.200 0.230 0.000 0.245 24 S HN 0.708 nan 8.310 nan 0.000 0.530 25 W N 2.665 123.778 121.300 -0.310 0.000 2.825 25 W HA 0.320 4.980 4.660 -0.000 0.000 0.243 25 W C 0.780 177.137 176.519 -0.270 0.000 1.293 25 W CA 0.312 57.450 57.345 -0.345 0.000 1.403 25 W CB -0.933 28.189 29.460 -0.562 0.000 1.134 25 W HN 0.336 nan 8.180 nan 0.000 0.666 26 V N 2.000 121.865 119.914 -0.080 0.000 2.485 26 V HA -0.127 3.993 4.120 -0.000 0.000 0.287 26 V C 0.619 176.569 176.094 -0.241 0.000 1.022 26 V CA 0.031 62.218 62.300 -0.188 0.000 1.067 26 V CB 0.480 32.032 31.823 -0.451 0.000 0.967 26 V HN -0.157 nan 8.190 nan 0.000 0.479 27 D N 4.178 124.472 120.400 -0.177 0.000 2.941 27 D HA 0.009 4.649 4.640 -0.000 0.000 0.236 27 D C 0.672 176.837 176.300 -0.224 0.000 1.147 27 D CA 0.200 54.089 54.000 -0.185 0.000 0.975 27 D CB -0.115 40.607 40.800 -0.130 0.000 1.162 27 D HN 0.702 nan 8.370 nan 0.000 0.444 28 Q N 1.166 120.776 119.800 -0.316 0.000 2.332 28 Q HA 0.073 4.413 4.340 -0.000 0.000 0.263 28 Q C -0.179 175.672 176.000 -0.249 0.000 0.979 28 Q CA -0.225 55.378 55.803 -0.334 0.000 0.885 28 Q CB 0.782 29.218 28.738 -0.504 0.000 1.218 28 Q HN 0.110 nan 8.270 nan 0.000 0.405 29 K N 2.727 123.004 120.400 -0.204 0.000 2.107 29 K HA 0.292 4.611 4.320 -0.000 0.000 0.251 29 K C -0.183 176.309 176.600 -0.181 0.000 1.012 29 K CA -0.577 55.593 56.287 -0.195 0.000 0.920 29 K CB 0.593 32.981 32.500 -0.186 0.000 1.033 29 K HN 0.558 nan 8.250 nan 0.000 0.478 30 L N 2.043 123.153 121.223 -0.188 0.000 2.464 30 L HA 0.024 4.364 4.340 -0.000 0.000 0.264 30 L C 0.594 177.409 176.870 -0.092 0.000 1.199 30 L CA -0.392 54.374 54.840 -0.124 0.000 0.818 30 L CB 0.064 42.059 42.059 -0.107 0.000 1.102 30 L HN 0.777 nan 8.230 nan 0.000 0.473 31 N N -0.665 118.008 118.700 -0.044 0.000 2.604 31 N HA 0.232 4.972 4.740 -0.000 0.000 0.297 31 N C 0.449 175.947 175.510 -0.020 0.000 1.266 31 N CA -0.754 52.279 53.050 -0.028 0.000 0.961 31 N CB 0.507 38.992 38.487 -0.003 0.000 1.166 31 N HN 0.404 nan 8.380 nan 0.000 0.601 32 S N -0.952 114.741 115.700 -0.011 0.000 2.365 32 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 32 S C 2.047 176.649 174.600 0.004 0.000 1.039 32 S CA 2.122 60.319 58.200 -0.004 0.000 1.033 32 S CB -1.038 62.162 63.200 0.001 0.000 0.887 32 S HN 0.778 nan 8.310 nan 0.000 0.447 33 E N 1.050 121.255 120.200 0.008 0.000 2.077 33 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 33 E C 2.260 178.870 176.600 0.018 0.000 0.989 33 E CA 1.485 57.893 56.400 0.014 0.000 0.800 33 E CB -1.664 28.046 29.700 0.016 0.000 0.746 33 E HN 0.614 nan 8.360 nan 0.000 0.452 34 G N -0.192 108.620 108.800 0.020 0.000 2.422 34 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.218 34 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.218 34 G C 1.941 176.855 174.900 0.024 0.000 1.146 34 G CA 1.245 46.364 45.100 0.032 0.000 0.769 34 G HN 0.465 nan 8.290 nan 0.000 0.547 35 M N -0.194 119.411 119.600 0.009 0.000 2.132 35 M HA 0.008 4.487 4.480 -0.000 0.000 0.263 35 M C 2.428 178.742 176.300 0.024 0.000 1.065 35 M CA 1.462 56.770 55.300 0.014 0.000 1.122 35 M CB -0.151 32.452 32.600 0.004 0.000 1.365 35 M HN 0.176 nan 8.290 nan 0.000 0.411 36 E N 0.900 121.112 120.200 0.020 0.000 2.110 36 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 36 E C 1.644 178.258 176.600 0.023 0.000 0.988 36 E CA 1.523 57.936 56.400 0.022 0.000 0.804 36 E CB -0.044 29.667 29.700 0.018 0.000 0.745 36 E HN 0.451 nan 8.360 nan 0.000 0.458 37 E N -0.425 119.788 120.200 0.022 0.000 2.077 37 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 37 E C 1.982 178.596 176.600 0.022 0.000 0.989 37 E CA 0.967 57.379 56.400 0.020 0.000 0.800 37 E CB -0.194 29.518 29.700 0.020 0.000 0.746 37 E HN 0.367 nan 8.360 nan 0.000 0.452 38 A N 1.460 124.296 122.820 0.027 0.000 1.877 38 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 38 A C 2.051 179.653 177.584 0.029 0.000 1.186 38 A CA 1.234 53.286 52.037 0.025 0.000 0.620 38 A CB -0.376 18.643 19.000 0.033 0.000 0.822 38 A HN 0.085 nan 8.150 nan 0.000 0.443 39 R N -0.302 120.219 120.500 0.035 0.000 2.096 39 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 39 R C 1.760 178.082 176.300 0.037 0.000 1.127 39 R CA 1.401 57.525 56.100 0.039 0.000 0.968 39 R CB -0.402 29.921 30.300 0.038 0.000 0.861 39 R HN 0.513 nan 8.270 nan 0.000 0.440 40 N N 0.550 119.270 118.700 0.032 0.000 2.166 40 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 40 N C 1.815 177.346 175.510 0.035 0.000 1.019 40 N CA 1.129 54.199 53.050 0.032 0.000 0.856 40 N CB -0.508 37.994 38.487 0.026 0.000 0.993 40 N HN 0.226 nan 8.380 nan 0.000 0.426 41 C N 0.301 119.618 119.300 0.029 0.000 2.429 41 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 41 C C 2.764 177.777 174.990 0.039 0.000 1.262 41 C CA 0.741 59.775 59.018 0.026 0.000 1.733 41 C CB -1.405 26.340 27.740 0.008 0.000 2.010 41 C HN 0.525 nan 8.230 nan 0.000 0.483 42 G N 0.532 109.359 108.800 0.044 0.000 2.422 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 42 G C 1.690 176.638 174.900 0.080 0.000 1.146 42 G CA 0.685 45.825 45.100 0.066 0.000 0.769 42 G HN 0.620 nan 8.290 nan 0.000 0.547 43 K N -0.003 120.437 120.400 0.065 0.000 2.148 43 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 43 K C 2.695 179.340 176.600 0.075 0.000 1.050 43 K CA 1.085 57.412 56.287 0.066 0.000 0.942 43 K CB -0.124 32.408 32.500 0.052 0.000 0.724 43 K HN 0.361 nan 8.250 nan 0.000 0.446 44 Q N 0.649 120.493 119.800 0.073 0.000 2.046 44 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 44 Q C 2.145 178.215 176.000 0.117 0.000 0.975 44 Q CA 1.157 57.010 55.803 0.082 0.000 0.836 44 Q CB -0.075 28.704 28.738 0.068 0.000 0.896 44 Q HN 0.279 nan 8.270 nan 0.000 0.428 45 L N 0.699 121.993 121.223 0.118 0.000 2.141 45 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 45 L C 2.499 179.515 176.870 0.242 0.000 1.094 45 L CA 1.030 55.979 54.840 0.181 0.000 0.763 45 L CB -0.375 41.761 42.059 0.128 0.000 0.908 45 L HN 0.171 nan 8.230 nan 0.000 0.437 46 K N 0.705 121.203 120.400 0.164 0.000 2.097 46 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 46 K C 2.197 178.864 176.600 0.111 0.000 1.050 46 K CA 1.146 57.513 56.287 0.134 0.000 0.938 46 K CB -0.048 32.514 32.500 0.102 0.000 0.718 46 K HN 0.234 nan 8.250 nan 0.000 0.442 47 A N 1.307 124.190 122.820 0.105 0.000 1.940 47 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 47 A C 1.928 179.562 177.584 0.084 0.000 1.176 47 A CA 1.231 53.318 52.037 0.082 0.000 0.631 47 A CB -0.511 18.535 19.000 0.077 0.000 0.814 47 A HN 0.347 nan 8.150 nan 0.000 0.446 48 L N -0.724 120.581 121.223 0.137 0.000 2.599 48 L HA 0.007 4.347 4.340 -0.000 0.000 0.230 48 L C 0.003 176.878 176.870 0.008 0.000 1.141 48 L CA -0.019 54.891 54.840 0.118 0.000 0.877 48 L CB -0.537 41.702 42.059 0.300 0.000 1.009 48 L HN 0.424 nan 8.230 nan 0.000 0.447 49 N N -0.239 118.487 118.700 0.044 0.000 2.740 49 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 49 N C -0.285 175.161 175.510 -0.105 0.000 1.062 49 N CA 0.689 53.728 53.050 -0.017 0.000 0.704 49 N CB -1.498 36.955 38.487 -0.056 0.000 0.968 49 N HN 0.154 nan 8.380 nan 0.000 0.547 50 F N 1.268 121.139 119.950 -0.131 0.000 2.518 50 F HA 0.085 4.612 4.527 -0.000 0.000 0.359 50 F C 1.353 176.960 175.800 -0.322 0.000 1.118 50 F CA 0.490 58.296 58.000 -0.323 0.000 1.287 50 F CB 0.605 39.284 39.000 -0.536 0.000 1.132 50 F HN -0.049 nan 8.300 nan 0.000 0.587 51 E N 4.415 124.472 120.200 -0.238 0.000 2.593 51 E HA 0.180 4.530 4.350 -0.000 0.000 0.232 51 E C -1.041 175.480 176.600 -0.132 0.000 1.026 51 E CA -0.430 55.907 56.400 -0.106 0.000 0.772 51 E CB 0.754 30.437 29.700 -0.029 0.000 1.310 51 E HN 0.351 nan 8.360 nan 0.000 0.413 52 F N 1.360 121.352 119.950 0.069 0.000 2.506 52 F HA 0.039 4.565 4.527 -0.000 0.000 0.351 52 F C 1.570 177.328 175.800 -0.069 0.000 1.136 52 F CA 0.360 58.372 58.000 0.019 0.000 1.298 52 F CB 0.732 39.709 39.000 -0.038 0.000 1.145 52 F HN 0.390 nan 8.300 nan 0.000 0.593 53 D N 1.350 121.856 120.400 0.177 0.000 2.455 53 D HA 0.255 4.895 4.640 -0.000 0.000 0.228 53 D C -0.033 176.270 176.300 0.006 0.000 1.070 53 D CA 0.742 54.788 54.000 0.077 0.000 0.881 53 D CB 0.848 41.710 40.800 0.103 0.000 1.087 53 D HN 0.204 nan 8.370 nan 0.000 0.498 54 L N 0.479 121.706 121.223 0.008 0.000 2.556 54 L HA 0.416 4.756 4.340 -0.000 0.000 0.257 54 L C -1.308 175.415 176.870 -0.245 0.000 0.955 54 L CA -0.843 53.892 54.840 -0.176 0.000 0.850 54 L CB 3.239 45.164 42.059 -0.223 0.000 1.398 54 L HN -0.376 nan 8.230 nan 0.000 0.412 55 V N 1.691 121.348 119.914 -0.429 0.000 2.588 55 V HA 0.544 4.663 4.120 -0.000 0.000 0.304 55 V C -1.029 174.769 176.094 -0.494 0.000 1.042 55 V CA -0.453 61.626 62.300 -0.369 0.000 0.877 55 V CB 1.959 33.605 31.823 -0.295 0.000 0.996 55 V HN 0.392 nan 8.190 nan 0.000 0.425 56 F N 2.534 122.453 119.950 -0.052 0.000 2.495 56 F HA 0.776 5.303 4.527 -0.000 0.000 0.327 56 F C 0.556 176.339 175.800 -0.028 0.000 1.103 56 F CA -0.368 57.640 58.000 0.014 0.000 0.949 56 F CB 2.394 41.449 39.000 0.092 0.000 1.142 56 F HN 0.608 nan 8.300 nan 0.000 0.457 57 T N -1.574 113.053 114.554 0.121 0.000 2.804 57 T HA 0.697 5.047 4.350 -0.000 0.000 0.290 57 T C -0.191 174.493 174.700 -0.028 0.000 1.099 57 T CA -0.671 61.420 62.100 -0.015 0.000 1.011 57 T CB 1.356 70.145 68.868 -0.133 0.000 1.291 57 T HN 0.620 nan 8.240 nan 0.000 0.523 58 S N -0.185 115.477 115.700 -0.063 0.000 2.666 58 S HA 0.461 4.931 4.470 -0.000 0.000 0.279 58 S C 1.314 175.846 174.600 -0.113 0.000 1.149 58 S CA -0.084 58.077 58.200 -0.064 0.000 1.020 58 S CB 0.529 63.777 63.200 0.081 0.000 1.127 58 S HN 1.611 nan 8.310 nan 0.000 0.537 59 V N -1.580 118.246 119.914 -0.147 0.000 3.596 59 V HA 0.433 4.553 4.120 -0.000 0.000 0.289 59 V C 0.153 176.110 176.094 -0.229 0.000 1.336 59 V CA -0.210 61.971 62.300 -0.198 0.000 1.137 59 V CB -1.309 30.374 31.823 -0.234 0.000 0.966 59 V HN 0.603 nan 8.190 nan 0.000 0.428 60 L N 3.354 124.468 121.223 -0.182 0.000 2.319 60 L HA 0.306 4.646 4.340 -0.000 0.000 0.280 60 L C 2.012 178.778 176.870 -0.173 0.000 1.099 60 L CA 0.078 54.808 54.840 -0.183 0.000 0.828 60 L CB 0.917 42.870 42.059 -0.177 0.000 1.150 60 L HN 0.427 nan 8.230 nan 0.000 0.442 61 N N 5.157 123.747 118.700 -0.183 0.000 2.272 61 N HA -0.257 4.483 4.740 -0.000 0.000 0.185 61 N C 1.506 176.935 175.510 -0.134 0.000 1.014 61 N CA 1.300 54.247 53.050 -0.172 0.000 0.870 61 N CB -0.065 38.384 38.487 -0.063 0.000 0.975 61 N HN 0.713 nan 8.380 nan 0.000 0.433 62 R N 0.934 121.325 120.500 -0.182 0.000 2.115 62 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 62 R C 2.297 178.445 176.300 -0.253 0.000 1.111 62 R CA 1.683 57.625 56.100 -0.263 0.000 0.976 62 R CB -0.538 29.451 30.300 -0.518 0.000 0.870 62 R HN 0.361 nan 8.270 nan 0.000 0.445 63 S N 0.946 116.519 115.700 -0.211 0.000 2.414 63 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 63 S C 2.056 176.485 174.600 -0.285 0.000 1.022 63 S CA 0.349 58.424 58.200 -0.209 0.000 0.958 63 S CB -0.269 62.786 63.200 -0.241 0.000 0.797 63 S HN 0.325 nan 8.310 nan 0.000 0.493 64 I N 1.344 121.669 120.570 -0.408 0.000 2.202 64 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 64 I C 2.903 178.422 176.117 -0.997 0.000 1.091 64 I CA 1.406 62.262 61.300 -0.740 0.000 1.368 64 I CB -0.572 36.885 38.000 -0.905 0.000 1.058 64 I HN 0.355 nan 8.210 nan 0.000 0.410 65 H N 0.399 119.054 119.070 -0.691 0.000 2.387 65 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 65 H C 2.393 177.616 175.328 -0.176 0.000 1.090 65 H CA 1.905 57.714 56.048 -0.400 0.000 1.332 65 H CB -0.253 29.379 29.762 -0.217 0.000 1.386 65 H HN 0.297 nan 8.280 nan 0.000 0.516 66 T N 0.766 115.278 114.554 -0.071 0.000 2.684 66 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 66 T C 2.298 176.967 174.700 -0.051 0.000 1.036 66 T CA 1.293 63.374 62.100 -0.032 0.000 1.148 66 T CB -0.379 68.472 68.868 -0.030 0.000 0.863 66 T HN 0.450 nan 8.240 nan 0.000 0.436 67 A N 0.801 123.538 122.820 -0.138 0.000 1.902 67 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 67 A C 2.096 179.704 177.584 0.041 0.000 1.181 67 A CA 1.291 53.258 52.037 -0.118 0.000 0.623 67 A CB -0.928 17.957 19.000 -0.191 0.000 0.818 67 A HN 0.581 nan 8.150 nan 0.000 0.443 68 W N -0.006 121.232 121.300 -0.102 0.000 2.363 68 W HA -0.040 4.619 4.660 -0.000 0.000 0.296 68 W C 2.027 178.519 176.519 -0.044 0.000 1.212 68 W CA 0.683 57.976 57.345 -0.086 0.000 1.260 68 W CB -1.208 28.196 29.460 -0.094 0.000 1.131 68 W HN 0.273 nan 8.180 nan 0.000 0.530 69 L N -0.693 120.658 121.223 0.213 0.000 2.109 69 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 69 L C 2.288 179.204 176.870 0.077 0.000 1.086 69 L CA 0.932 55.850 54.840 0.130 0.000 0.760 69 L CB -0.737 41.386 42.059 0.108 0.000 0.910 69 L HN -0.142 nan 8.230 nan 0.000 0.437 70 I N -0.315 120.283 120.570 0.047 0.000 2.202 70 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 70 I C 2.399 178.536 176.117 0.032 0.000 1.091 70 I CA 1.330 62.642 61.300 0.021 0.000 1.368 70 I CB -0.200 37.774 38.000 -0.043 0.000 1.058 70 I HN 0.212 nan 8.210 nan 0.000 0.410 71 L N 0.391 121.623 121.223 0.016 0.000 2.083 71 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 71 L C 2.597 179.481 176.870 0.022 0.000 1.083 71 L CA 1.491 56.331 54.840 0.001 0.000 0.752 71 L CB -0.612 41.426 42.059 -0.036 0.000 0.899 71 L HN 0.350 nan 8.230 nan 0.000 0.433 72 E N 0.418 120.642 120.200 0.039 0.000 2.077 72 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 72 E C 2.019 178.650 176.600 0.051 0.000 0.989 72 E CA 1.290 57.714 56.400 0.039 0.000 0.800 72 E CB 0.124 29.851 29.700 0.044 0.000 0.746 72 E HN 0.268 nan 8.360 nan 0.000 0.452 73 E N 0.348 120.583 120.200 0.057 0.000 2.153 73 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 73 E C 1.809 178.454 176.600 0.075 0.000 0.988 73 E CA 0.884 57.322 56.400 0.062 0.000 0.811 73 E CB -0.021 29.716 29.700 0.063 0.000 0.746 73 E HN 0.347 nan 8.360 nan 0.000 0.466 74 L N -1.599 119.675 121.223 0.084 0.000 2.567 74 L HA 0.217 4.557 4.340 -0.000 0.000 0.225 74 L C 1.288 178.218 176.870 0.100 0.000 1.119 74 L CA 0.337 55.240 54.840 0.105 0.000 0.871 74 L CB 0.043 42.187 42.059 0.143 0.000 1.036 74 L HN 0.324 nan 8.230 nan 0.000 0.459 75 G N 0.650 109.502 108.800 0.086 0.000 2.221 75 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 75 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 75 G C 0.386 175.374 174.900 0.147 0.000 1.041 75 G CA 0.207 45.374 45.100 0.112 0.000 0.807 75 G HN 0.517 nan 8.290 nan 0.000 0.502 76 Q N -1.066 118.749 119.800 0.026 0.000 2.155 76 Q HA 0.311 4.651 4.340 -0.000 0.000 0.273 76 Q C 1.350 177.121 176.000 -0.381 0.000 0.857 76 Q CA -0.159 55.501 55.803 -0.238 0.000 1.116 76 Q CB 0.412 29.009 28.738 -0.234 0.000 1.209 76 Q HN 0.556 nan 8.270 nan 0.000 0.460 77 E N 0.535 120.664 120.200 -0.118 0.000 2.331 77 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 77 E C 1.236 177.784 176.600 -0.087 0.000 1.008 77 E CA 1.278 57.621 56.400 -0.096 0.000 0.843 77 E CB -0.070 29.607 29.700 -0.038 0.000 0.761 77 E HN 0.606 nan 8.360 nan 0.000 0.507 78 W N -0.007 121.285 121.300 -0.015 0.000 2.800 78 W HA 0.165 4.825 4.660 -0.000 0.000 0.249 78 W C -0.159 176.357 176.519 -0.006 0.000 1.294 78 W CA -0.180 57.154 57.345 -0.018 0.000 1.402 78 W CB -0.611 28.843 29.460 -0.010 0.000 1.126 78 W HN -0.254 nan 8.180 nan 0.000 0.652 79 V N 4.696 124.190 119.914 -0.699 0.000 2.540 79 V HA -0.002 4.118 4.120 -0.000 0.000 0.297 79 V C -1.611 174.350 176.094 -0.223 0.000 1.024 79 V CA -0.994 60.952 62.300 -0.590 0.000 1.105 79 V CB -0.167 31.268 31.823 -0.645 0.000 0.938 79 V HN -0.263 nan 8.190 nan 0.000 0.482 80 P HA 0.115 nan 4.420 nan 0.000 0.264 80 P C -0.718 176.477 177.300 -0.175 0.000 1.193 80 P CA 0.235 63.274 63.100 -0.101 0.000 0.763 80 P CB 0.428 32.083 31.700 -0.075 0.000 0.810 81 V N 3.318 123.156 119.914 -0.127 0.000 2.628 81 V HA 0.435 4.554 4.120 -0.000 0.000 0.306 81 V C 0.048 176.062 176.094 -0.133 0.000 1.045 81 V CA -0.439 61.773 62.300 -0.147 0.000 0.905 81 V CB 1.824 33.637 31.823 -0.016 0.000 0.997 81 V HN 0.519 nan 8.190 nan 0.000 0.436 82 E N 2.247 122.338 120.200 -0.181 0.000 2.256 82 E HA 0.624 4.973 4.350 -0.000 0.000 0.268 82 E C -1.336 175.304 176.600 0.067 0.000 0.877 82 E CA -0.385 55.995 56.400 -0.033 0.000 0.757 82 E CB 1.990 31.695 29.700 0.009 0.000 1.183 82 E HN 0.670 nan 8.360 nan 0.000 0.418 83 S N 2.041 117.773 115.700 0.054 0.000 2.482 83 S HA 0.592 5.062 4.470 -0.000 0.000 0.303 83 S C -1.115 173.473 174.600 -0.020 0.000 1.091 83 S CA -0.729 57.474 58.200 0.004 0.000 1.057 83 S CB 1.773 64.932 63.200 -0.069 0.000 1.031 83 S HN 0.412 nan 8.310 nan 0.000 0.485 84 S N 2.205 117.824 115.700 -0.134 0.000 2.540 84 S HA 0.419 4.889 4.470 -0.000 0.000 0.275 84 S C 0.417 174.848 174.600 -0.281 0.000 1.123 84 S CA -0.869 57.159 58.200 -0.287 0.000 0.907 84 S CB 0.646 63.331 63.200 -0.860 0.000 1.081 84 S HN 0.928 nan 8.310 nan 0.000 0.476 85 W N 5.068 126.225 121.300 -0.239 0.000 2.468 85 W HA -0.015 4.645 4.660 -0.000 0.000 0.262 85 W C 0.806 177.204 176.519 -0.202 0.000 1.241 85 W CA 0.427 57.642 57.345 -0.215 0.000 1.232 85 W CB -0.578 28.841 29.460 -0.068 0.000 1.124 85 W HN 0.709 nan 8.180 nan 0.000 0.597 86 R N 0.877 120.636 120.500 -1.235 0.000 2.285 86 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 86 R C 1.916 177.861 176.300 -0.592 0.000 1.068 86 R CA 0.783 56.145 56.100 -1.230 0.000 1.004 86 R CB -0.198 29.421 30.300 -1.135 0.000 0.873 86 R HN 0.294 nan 8.270 nan 0.000 0.467 87 L N 0.171 121.137 121.223 -0.428 0.000 2.693 87 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 87 L C -0.093 176.758 176.870 -0.032 0.000 1.127 87 L CA -0.415 54.327 54.840 -0.164 0.000 0.914 87 L CB 0.045 42.048 42.059 -0.094 0.000 1.193 87 L HN 0.047 nan 8.230 nan 0.000 0.502 88 N N 1.339 119.963 118.700 -0.127 0.000 2.374 88 N HA -0.055 4.684 4.740 -0.000 0.000 0.241 88 N C 0.268 175.734 175.510 -0.074 0.000 1.262 88 N CA 0.230 53.161 53.050 -0.198 0.000 0.880 88 N CB 0.371 38.540 38.487 -0.530 0.000 1.105 88 N HN 0.036 nan 8.380 nan 0.000 0.438 89 E N 1.027 121.040 120.200 -0.312 0.000 2.422 89 E HA -0.040 4.310 4.350 -0.000 0.000 0.260 89 E C -0.056 176.628 176.600 0.139 0.000 1.108 89 E CA -0.325 56.007 56.400 -0.113 0.000 0.943 89 E CB 0.551 30.074 29.700 -0.296 0.000 0.961 89 E HN 0.266 nan 8.360 nan 0.000 0.443 90 R N 2.874 123.426 120.500 0.086 0.000 2.585 90 R HA -0.084 4.255 4.340 -0.000 0.000 0.275 90 R C -0.613 175.709 176.300 0.037 0.000 1.018 90 R CA -0.057 56.066 56.100 0.039 0.000 1.072 90 R CB 0.038 30.236 30.300 -0.170 0.000 0.953 90 R HN 0.652 nan 8.270 nan 0.000 0.419 91 H N 4.967 123.974 119.070 -0.105 0.000 2.944 91 H HA -0.016 4.540 4.556 -0.000 0.000 0.278 91 H C -0.266 174.865 175.328 -0.329 0.000 1.083 91 H CA 0.337 56.151 56.048 -0.388 0.000 1.479 91 H CB 0.050 29.336 29.762 -0.793 0.000 1.486 91 H HN 0.585 nan 8.280 nan 0.000 0.493 92 Y N 3.801 124.104 120.300 0.004 0.000 2.477 92 Y HA -0.006 4.544 4.550 -0.000 0.000 0.303 92 Y C 1.946 177.770 175.900 -0.126 0.000 1.202 92 Y CA 0.304 58.321 58.100 -0.138 0.000 1.282 92 Y CB 0.233 38.518 38.460 -0.291 0.000 1.071 92 Y HN 1.036 nan 8.280 nan 0.000 0.510 93 G N 1.082 110.031 108.800 0.250 0.000 2.627 93 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.312 93 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.312 93 G C 1.378 176.256 174.900 -0.036 0.000 1.299 93 G CA 0.520 45.628 45.100 0.013 0.000 0.989 93 G HN 0.510 nan 8.290 nan 0.000 0.547 94 A N -0.789 121.995 122.820 -0.059 0.000 2.076 94 A HA 0.199 4.518 4.320 -0.000 0.000 0.220 94 A C 2.564 180.193 177.584 0.074 0.000 1.160 94 A CA 2.100 54.170 52.037 0.055 0.000 0.653 94 A CB -0.343 18.679 19.000 0.037 0.000 0.801 94 A HN 0.872 nan 8.150 nan 0.000 0.455 95 L N -0.318 120.830 121.223 -0.125 0.000 2.465 95 L HA 0.047 4.387 4.340 -0.000 0.000 0.224 95 L C 0.469 177.338 176.870 -0.000 0.000 1.145 95 L CA -0.114 54.589 54.840 -0.228 0.000 0.834 95 L CB -0.481 41.115 42.059 -0.772 0.000 0.944 95 L HN 0.314 nan 8.230 nan 0.000 0.451 96 I N 0.716 121.343 120.570 0.095 0.000 2.752 96 I HA -0.094 4.076 4.170 -0.000 0.000 0.289 96 I C 1.510 177.822 176.117 0.325 0.000 1.197 96 I CA 1.082 62.513 61.300 0.219 0.000 1.432 96 I CB 0.317 38.382 38.000 0.108 0.000 1.359 96 I HN 0.372 nan 8.210 nan 0.000 0.571 97 G N 5.334 114.251 108.800 0.196 0.000 2.253 97 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 97 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 97 G C 0.242 175.010 174.900 -0.220 0.000 0.998 97 G CA -0.352 44.603 45.100 -0.242 0.000 0.621 97 G HN 0.465 nan 8.290 nan 0.000 0.524 98 L N 0.904 122.138 121.223 0.019 0.000 2.418 98 L HA 0.354 4.694 4.340 -0.000 0.000 0.265 98 L C 0.739 177.546 176.870 -0.105 0.000 1.143 98 L CA -0.825 54.017 54.840 0.003 0.000 0.809 98 L CB 0.758 42.885 42.059 0.113 0.000 1.124 98 L HN 0.228 nan 8.230 nan 0.000 0.456 99 N N 1.663 120.279 118.700 -0.141 0.000 2.430 99 N HA 0.084 4.823 4.740 -0.000 0.000 0.265 99 N C 0.845 176.229 175.510 -0.210 0.000 1.100 99 N CA -0.138 52.784 53.050 -0.213 0.000 0.961 99 N CB 1.088 39.484 38.487 -0.152 0.000 1.075 99 N HN 0.551 nan 8.380 nan 0.000 0.478 100 R N 2.584 122.840 120.500 -0.406 0.000 2.091 100 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 100 R C 1.511 177.760 176.300 -0.085 0.000 1.136 100 R CA 1.416 57.312 56.100 -0.341 0.000 0.959 100 R CB -0.043 29.965 30.300 -0.487 0.000 0.856 100 R HN 0.709 nan 8.270 nan 0.000 0.437 101 E N 0.674 120.819 120.200 -0.091 0.000 2.150 101 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 101 E C 2.051 178.646 176.600 -0.009 0.000 0.985 101 E CA 0.967 57.346 56.400 -0.035 0.000 0.814 101 E CB 0.181 29.853 29.700 -0.047 0.000 0.752 101 E HN 0.129 nan 8.360 nan 0.000 0.466 102 Q N -0.158 119.630 119.800 -0.020 0.000 2.119 102 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 102 Q C 1.907 177.931 176.000 0.041 0.000 0.972 102 Q CA 1.543 57.343 55.803 -0.006 0.000 0.847 102 Q CB -0.003 28.723 28.738 -0.020 0.000 0.903 102 Q HN 0.264 nan 8.270 nan 0.000 0.433 103 M N -0.561 119.111 119.600 0.120 0.000 2.229 103 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 103 M C 2.061 178.526 176.300 0.275 0.000 1.063 103 M CA 1.466 56.949 55.300 0.305 0.000 1.114 103 M CB -1.287 31.580 32.600 0.445 0.000 1.387 103 M HN 0.367 nan 8.290 nan 0.000 0.420 104 A N 0.186 123.106 122.820 0.166 0.000 1.930 104 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 104 A C 2.290 179.907 177.584 0.054 0.000 1.175 104 A CA 1.073 53.181 52.037 0.118 0.000 0.627 104 A CB -0.732 18.314 19.000 0.077 0.000 0.815 104 A HN 0.458 nan 8.150 nan 0.000 0.443 105 L N -0.501 120.733 121.223 0.018 0.000 2.109 105 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 105 L C 2.084 178.914 176.870 -0.065 0.000 1.086 105 L CA 1.094 55.923 54.840 -0.019 0.000 0.760 105 L CB -0.508 41.536 42.059 -0.025 0.000 0.910 105 L HN 0.334 nan 8.230 nan 0.000 0.437 106 N N -1.194 117.426 118.700 -0.134 0.000 2.290 106 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 106 N C 1.528 176.747 175.510 -0.484 0.000 1.016 106 N CA 1.070 53.908 53.050 -0.353 0.000 0.871 106 N CB -0.050 38.107 38.487 -0.550 0.000 0.987 106 N HN 0.375 nan 8.380 nan 0.000 0.431 107 H N -1.257 117.877 119.070 0.108 0.000 2.986 107 H HA 0.421 4.976 4.556 -0.000 0.000 0.267 107 H C 0.713 176.042 175.328 0.001 0.000 1.072 107 H CA 0.487 56.577 56.048 0.071 0.000 1.202 107 H CB 0.812 30.660 29.762 0.142 0.000 1.535 107 H HN 0.156 nan 8.280 nan 0.000 0.522 108 G N 1.458 110.308 108.800 0.083 0.000 2.692 108 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 108 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 108 G C 0.429 175.358 174.900 0.049 0.000 1.243 108 G CA -0.219 44.905 45.100 0.041 0.000 0.782 108 G HN 0.262 nan 8.290 nan 0.000 0.625 109 E N 0.316 120.537 120.200 0.035 0.000 2.110 109 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 109 E C 2.222 178.837 176.600 0.024 0.000 0.988 109 E CA 1.533 57.958 56.400 0.042 0.000 0.804 109 E CB 0.084 29.803 29.700 0.032 0.000 0.745 109 E HN 0.750 nan 8.360 nan 0.000 0.458 110 E N 0.608 120.804 120.200 -0.006 0.000 2.058 110 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 110 E C 2.156 178.705 176.600 -0.085 0.000 0.997 110 E CA 1.151 57.532 56.400 -0.032 0.000 0.801 110 E CB -0.050 29.627 29.700 -0.040 0.000 0.746 110 E HN 0.048 nan 8.360 nan 0.000 0.450 111 Q N 0.806 120.514 119.800 -0.154 0.000 2.124 111 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 111 Q C 2.043 177.818 176.000 -0.375 0.000 0.977 111 Q CA 1.198 56.768 55.803 -0.389 0.000 0.850 111 Q CB -0.115 28.307 28.738 -0.526 0.000 0.901 111 Q HN 0.114 nan 8.270 nan 0.000 0.429 112 V N 0.463 120.355 119.914 -0.037 0.000 2.427 112 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 112 V C 2.442 178.677 176.094 0.235 0.000 1.051 112 V CA 2.053 64.512 62.300 0.265 0.000 1.048 112 V CB -0.618 31.381 31.823 0.293 0.000 0.666 112 V HN 0.394 nan 8.190 nan 0.000 0.456 113 R N -0.118 120.453 120.500 0.118 0.000 2.096 113 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 113 R C 2.246 178.616 176.300 0.117 0.000 1.127 113 R CA 1.433 57.605 56.100 0.119 0.000 0.968 113 R CB -0.222 30.120 30.300 0.069 0.000 0.861 113 R HN 0.437 nan 8.270 nan 0.000 0.440 114 L N -0.745 120.498 121.223 0.033 0.000 2.017 114 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 114 L C 2.426 179.380 176.870 0.140 0.000 1.073 114 L CA 1.170 56.020 54.840 0.016 0.000 0.745 114 L CB -0.677 41.306 42.059 -0.127 0.000 0.894 114 L HN 0.364 nan 8.230 nan 0.000 0.432 115 W N 1.027 122.381 121.300 0.090 0.000 2.335 115 W HA -0.162 4.497 4.660 -0.001 0.000 0.311 115 W C 2.814 179.455 176.519 0.204 0.000 1.213 115 W CA 1.149 58.559 57.345 0.109 0.000 1.274 115 W CB -0.740 28.770 29.460 0.082 0.000 1.148 115 W HN 0.182 nan 8.180 nan 0.000 0.498 116 R N -0.632 120.162 120.500 0.490 0.000 2.062 116 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 116 R C 2.037 178.519 176.300 0.303 0.000 1.128 116 R CA 0.992 57.372 56.100 0.467 0.000 0.960 116 R CB -0.223 30.332 30.300 0.425 0.000 0.855 116 R HN -0.064 nan 8.270 nan 0.000 0.432 117 R N 0.380 121.016 120.500 0.226 0.000 2.446 117 R HA 0.157 4.497 4.340 -0.000 0.000 0.254 117 R C 0.708 177.096 176.300 0.146 0.000 0.918 117 R CA 0.134 56.335 56.100 0.167 0.000 1.069 117 R CB 0.711 31.097 30.300 0.142 0.000 1.194 117 R HN 0.147 nan 8.270 nan 0.000 0.534 118 S N -0.315 115.471 115.700 0.143 0.000 2.589 118 S HA 0.014 4.484 4.470 -0.000 0.000 0.265 118 S C 0.916 175.621 174.600 0.175 0.000 1.342 118 S CA -0.352 57.930 58.200 0.136 0.000 1.005 118 S CB 0.760 64.020 63.200 0.101 0.000 0.909 118 S HN 0.245 nan 8.310 nan 0.000 0.555 119 Y N 1.995 122.314 120.300 0.033 0.000 2.262 119 Y HA 0.195 4.745 4.550 -0.000 0.000 0.295 119 Y C 1.723 177.635 175.900 0.021 0.000 1.121 119 Y CA 1.447 59.562 58.100 0.024 0.000 1.144 119 Y CB -0.589 37.883 38.460 0.019 0.000 1.043 119 Y HN 0.790 nan 8.280 nan 0.000 0.528 120 N N -0.814 117.886 118.700 -0.001 0.000 2.356 120 N HA 0.089 4.829 4.740 -0.000 0.000 0.178 120 N C -0.413 175.071 175.510 -0.043 0.000 1.075 120 N CA 0.173 53.168 53.050 -0.092 0.000 0.889 120 N CB 0.451 38.934 38.487 -0.007 0.000 0.999 120 N HN -0.075 nan 8.380 nan 0.000 0.464 121 V N 1.862 121.784 119.914 0.014 0.000 2.529 121 V HA 0.045 4.165 4.120 -0.000 0.000 0.292 121 V C 0.306 176.441 176.094 0.068 0.000 1.028 121 V CA 0.256 62.589 62.300 0.055 0.000 1.074 121 V CB 0.740 32.616 31.823 0.088 0.000 0.958 121 V HN 0.179 nan 8.190 nan 0.000 0.481 122 T N 7.873 122.465 114.554 0.062 0.000 2.795 122 T HA 0.426 4.775 4.350 -0.000 0.000 0.282 122 T C -2.362 172.374 174.700 0.060 0.000 0.980 122 T CA -1.031 61.081 62.100 0.020 0.000 1.012 122 T CB 1.568 70.418 68.868 -0.030 0.000 0.936 122 T HN 0.473 nan 8.240 nan 0.000 0.457 123 P HA 0.293 nan 4.420 nan 0.000 0.272 123 P C -2.565 174.661 177.300 -0.125 0.000 1.223 123 P CA -1.450 61.570 63.100 -0.134 0.000 0.784 123 P CB -0.313 31.285 31.700 -0.169 0.000 0.923 124 P HA 0.132 nan 4.420 nan 0.000 0.269 124 P C -2.377 174.848 177.300 -0.125 0.000 1.209 124 P CA -0.803 62.236 63.100 -0.102 0.000 0.776 124 P CB -0.767 30.875 31.700 -0.098 0.000 0.876 125 P HA 0.131 nan 4.420 nan 0.000 0.271 125 P C -0.047 177.187 177.300 -0.109 0.000 1.218 125 P CA -0.001 63.005 63.100 -0.157 0.000 0.780 125 P CB 0.373 31.983 31.700 -0.151 0.000 0.901 126 I N 2.206 122.709 120.570 -0.112 0.000 2.496 126 I HA 0.083 4.252 4.170 -0.000 0.000 0.285 126 I C 0.290 176.412 176.117 0.008 0.000 1.080 126 I CA 0.055 61.349 61.300 -0.011 0.000 1.404 126 I CB 0.414 38.451 38.000 0.063 0.000 1.403 126 I HN 0.348 nan 8.210 nan 0.000 0.539 127 E N 5.252 125.459 120.200 0.011 0.000 2.232 127 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 127 E C 0.262 176.642 176.600 -0.366 0.000 0.973 127 E CA -0.636 55.664 56.400 -0.167 0.000 0.849 127 E CB 1.339 30.974 29.700 -0.108 0.000 1.198 127 E HN 0.590 nan 8.360 nan 0.000 0.407 128 E N 0.290 120.042 120.200 -0.746 0.000 2.267 128 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 128 E C 1.694 178.121 176.600 -0.288 0.000 0.998 128 E CA 1.437 57.279 56.400 -0.931 0.000 0.830 128 E CB -0.002 29.294 29.700 -0.674 0.000 0.751 128 E HN 0.417 nan 8.360 nan 0.000 0.491 129 S N 0.012 115.624 115.700 -0.147 0.000 2.496 129 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 129 S C 0.927 175.553 174.600 0.043 0.000 0.996 129 S CA -0.057 58.118 58.200 -0.041 0.000 0.927 129 S CB -0.187 62.985 63.200 -0.047 0.000 0.774 129 S HN 0.265 nan 8.310 nan 0.000 0.524 130 H N 3.597 122.679 119.070 0.020 0.000 3.001 130 H HA 0.131 4.687 4.556 -0.000 0.000 0.334 130 H C -1.829 173.577 175.328 0.130 0.000 1.034 130 H CA -0.954 55.161 56.048 0.111 0.000 1.420 130 H CB 0.974 30.852 29.762 0.193 0.000 1.405 130 H HN 0.035 nan 8.280 nan 0.000 0.593 131 P HA -0.166 nan 4.420 nan 0.000 0.218 131 P C -0.007 177.202 177.300 -0.152 0.000 1.146 131 P CA 1.602 64.617 63.100 -0.143 0.000 0.820 131 P CB -0.012 31.510 31.700 -0.297 0.000 0.778 132 Y N -4.722 115.928 120.300 0.583 0.000 2.660 132 Y HA 0.215 4.765 4.550 -0.000 0.000 0.254 132 Y C 1.754 177.850 175.900 0.327 0.000 1.176 132 Y CA -0.692 57.653 58.100 0.408 0.000 1.195 132 Y CB -0.648 38.054 38.460 0.403 0.000 1.190 132 Y HN -0.076 nan 8.280 nan 0.000 0.535 133 Y N 1.402 121.917 120.300 0.357 0.000 2.163 133 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 133 Y C 2.461 178.546 175.900 0.309 0.000 1.136 133 Y CA 2.606 60.889 58.100 0.304 0.000 1.147 133 Y CB -0.473 38.105 38.460 0.197 0.000 0.987 133 Y HN 0.239 nan 8.280 nan 0.000 0.509 134 Q N 1.302 121.312 119.800 0.350 0.000 2.030 134 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 134 Q C 1.982 178.061 176.000 0.131 0.000 0.986 134 Q CA 2.143 58.085 55.803 0.231 0.000 0.843 134 Q CB -1.370 27.487 28.738 0.198 0.000 0.904 134 Q HN 0.833 nan 8.270 nan 0.000 0.420 135 E N -0.468 119.809 120.200 0.130 0.000 2.333 135 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 135 E C 1.900 178.544 176.600 0.073 0.000 1.007 135 E CA 1.138 57.598 56.400 0.100 0.000 0.845 135 E CB -0.303 29.468 29.700 0.118 0.000 0.766 135 E HN 0.703 nan 8.360 nan 0.000 0.507 136 I N -0.198 120.394 120.570 0.037 0.000 2.270 136 I HA -0.163 4.007 4.170 -0.000 0.000 0.239 136 I C 1.484 177.491 176.117 -0.183 0.000 1.080 136 I CA 0.772 62.015 61.300 -0.095 0.000 1.383 136 I CB -0.135 37.690 38.000 -0.291 0.000 1.097 136 I HN 0.045 nan 8.210 nan 0.000 0.420 137 Y N 0.541 120.741 120.300 -0.166 0.000 2.529 137 Y HA 0.048 4.597 4.550 -0.000 0.000 0.290 137 Y C 1.821 177.719 175.900 -0.004 0.000 1.177 137 Y CA 0.245 58.258 58.100 -0.145 0.000 1.305 137 Y CB -0.454 37.755 38.460 -0.417 0.000 1.047 137 Y HN 0.199 nan 8.280 nan 0.000 0.522 138 N N -0.382 118.394 118.700 0.126 0.000 2.299 138 N HA -0.073 4.667 4.740 -0.000 0.000 0.187 138 N C -0.173 175.386 175.510 0.080 0.000 1.099 138 N CA 0.346 53.459 53.050 0.106 0.000 0.867 138 N CB 0.145 38.687 38.487 0.091 0.000 0.974 138 N HN 0.314 nan 8.380 nan 0.000 0.477 139 D N 1.049 121.502 120.400 0.089 0.000 2.351 139 D HA 0.012 4.652 4.640 -0.000 0.000 0.251 139 D C 1.185 177.469 176.300 -0.026 0.000 1.137 139 D CA -0.128 53.879 54.000 0.012 0.000 0.879 139 D CB 1.428 42.202 40.800 -0.043 0.000 1.181 139 D HN 0.010 nan 8.370 nan 0.000 0.448 140 R N 3.581 124.048 120.500 -0.054 0.000 2.170 140 R HA -0.187 4.152 4.340 -0.000 0.000 0.242 140 R C 2.238 178.465 176.300 -0.121 0.000 1.145 140 R CA 1.458 57.524 56.100 -0.057 0.000 0.984 140 R CB 0.018 30.290 30.300 -0.047 0.000 0.869 140 R HN 0.523 nan 8.270 nan 0.000 0.455 141 R N -0.980 119.366 120.500 -0.256 0.000 2.159 141 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 141 R C 0.633 176.688 176.300 -0.408 0.000 1.131 141 R CA 1.540 57.411 56.100 -0.383 0.000 0.982 141 R CB -0.435 29.516 30.300 -0.582 0.000 0.868 141 R HN 0.313 nan 8.270 nan 0.000 0.453 142 Y N 0.759 121.009 120.300 -0.084 0.000 2.461 142 Y HA 0.293 4.843 4.550 -0.000 0.000 0.277 142 Y C 1.298 177.153 175.900 -0.074 0.000 1.182 142 Y CA -0.174 57.864 58.100 -0.105 0.000 1.276 142 Y CB 0.460 38.860 38.460 -0.100 0.000 1.087 142 Y HN 0.020 nan 8.280 nan 0.000 0.519 143 K N -0.152 120.273 120.400 0.041 0.000 2.354 143 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 143 K C 0.861 177.468 176.600 0.011 0.000 1.038 143 K CA 0.683 56.989 56.287 0.032 0.000 1.052 143 K CB 0.647 33.161 32.500 0.024 0.000 0.861 143 K HN 0.190 nan 8.250 nan 0.000 0.535 144 V N -2.066 117.846 119.914 -0.004 0.000 2.988 144 V HA 0.278 4.398 4.120 -0.000 0.000 0.356 144 V C 0.382 176.489 176.094 0.022 0.000 1.380 144 V CA -0.894 61.409 62.300 0.005 0.000 1.184 144 V CB -0.956 30.865 31.823 -0.004 0.000 1.204 144 V HN -0.001 nan 8.190 nan 0.000 0.530 145 C N 2.416 121.726 119.300 0.016 0.000 2.470 145 C HA 0.341 4.801 4.460 -0.000 0.000 0.350 145 C C 1.894 176.934 174.990 0.084 0.000 1.341 145 C CA 0.709 59.758 59.018 0.051 0.000 2.440 145 C CB 1.139 28.803 27.740 -0.127 0.000 2.295 145 C HN 0.822 nan 8.230 nan 0.000 0.645 146 D N -0.015 120.500 120.400 0.192 0.000 2.363 146 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 146 D C 0.173 176.559 176.300 0.144 0.000 1.020 146 D CA 0.410 54.519 54.000 0.181 0.000 0.892 146 D CB -0.569 40.374 40.800 0.239 0.000 0.900 146 D HN 0.374 nan 8.370 nan 0.000 0.531 147 V N -4.482 115.474 119.914 0.070 0.000 2.760 147 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 147 V C -3.034 173.023 176.094 -0.061 0.000 1.077 147 V CA -2.580 59.725 62.300 0.009 0.000 0.910 147 V CB 1.904 33.725 31.823 -0.003 0.000 1.008 147 V HN -0.328 nan 8.190 nan 0.000 0.424 148 P HA 0.096 nan 4.420 nan 0.000 0.266 148 P C 0.791 178.063 177.300 -0.047 0.000 1.193 148 P CA -0.121 62.963 63.100 -0.026 0.000 0.770 148 P CB 0.642 32.335 31.700 -0.011 0.000 0.836 149 L N 3.640 124.856 121.223 -0.012 0.000 2.043 149 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 149 L C 1.661 178.537 176.870 0.009 0.000 1.075 149 L CA 2.147 57.000 54.840 0.021 0.000 0.752 149 L CB -1.129 40.972 42.059 0.069 0.000 0.891 149 L HN 0.475 nan 8.230 nan 0.000 0.432 150 D N -1.903 118.490 120.400 -0.010 0.000 2.371 150 D HA -0.208 4.432 4.640 -0.000 0.000 0.221 150 D C 1.699 177.965 176.300 -0.056 0.000 0.986 150 D CA 0.631 54.610 54.000 -0.034 0.000 0.899 150 D CB 0.013 40.797 40.800 -0.027 0.000 0.902 150 D HN 0.425 nan 8.370 nan 0.000 0.530 151 Q N 0.025 119.790 119.800 -0.058 0.000 2.402 151 Q HA 0.305 4.645 4.340 -0.000 0.000 0.206 151 Q C 0.658 176.596 176.000 -0.103 0.000 0.919 151 Q CA -0.060 55.704 55.803 -0.066 0.000 0.923 151 Q CB 0.319 29.029 28.738 -0.046 0.000 1.048 151 Q HN 0.325 nan 8.270 nan 0.000 0.515 152 L N 2.859 123.997 121.223 -0.142 0.000 2.483 152 L HA 0.107 4.446 4.340 -0.000 0.000 0.275 152 L C -1.785 174.989 176.870 -0.161 0.000 1.220 152 L CA -1.463 53.248 54.840 -0.214 0.000 0.833 152 L CB -0.071 41.863 42.059 -0.208 0.000 1.102 152 L HN 0.111 nan 8.230 nan 0.000 0.490 153 P HA 0.056 nan 4.420 nan 0.000 0.269 153 P C -0.489 176.512 177.300 -0.498 0.000 1.215 153 P CA -0.318 62.610 63.100 -0.286 0.000 0.780 153 P CB 0.916 32.484 31.700 -0.220 0.000 0.898 154 R N 0.124 120.287 120.500 -0.563 0.000 2.437 154 R HA 0.257 4.596 4.340 -0.000 0.000 0.257 154 R C 0.075 175.755 176.300 -1.032 0.000 0.927 154 R CA 0.118 55.804 56.100 -0.690 0.000 1.078 154 R CB -0.023 30.068 30.300 -0.348 0.000 1.161 154 R HN 0.761 nan 8.270 nan 0.000 0.529 155 S N -1.590 113.571 115.700 -0.899 0.000 2.680 155 S HA 0.409 4.878 4.470 -0.000 0.000 0.284 155 S C -1.517 172.883 174.600 -0.333 0.000 1.055 155 S CA -1.159 56.700 58.200 -0.569 0.000 0.849 155 S CB 1.482 64.490 63.200 -0.320 0.000 1.068 155 S HN 0.026 nan 8.310 nan 0.000 0.453 156 E N 0.815 120.885 120.200 -0.217 0.000 2.343 156 E HA 0.597 4.947 4.350 -0.000 0.000 0.278 156 E C -0.797 175.713 176.600 -0.149 0.000 0.910 156 E CA -0.905 55.406 56.400 -0.149 0.000 0.757 156 E CB 2.346 31.997 29.700 -0.082 0.000 1.218 156 E HN 0.854 nan 8.360 nan 0.000 0.435 157 S N 1.351 116.972 115.700 -0.132 0.000 2.681 157 S HA 0.228 4.698 4.470 -0.000 0.000 0.270 157 S C 0.870 175.377 174.600 -0.156 0.000 1.209 157 S CA -0.680 57.440 58.200 -0.134 0.000 0.988 157 S CB 0.995 64.103 63.200 -0.153 0.000 1.006 157 S HN 0.536 nan 8.310 nan 0.000 0.558 158 L N 0.982 122.117 121.223 -0.145 0.000 2.131 158 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 158 L C 2.482 179.229 176.870 -0.205 0.000 1.092 158 L CA 1.834 56.620 54.840 -0.089 0.000 0.759 158 L CB -0.886 41.218 42.059 0.076 0.000 0.903 158 L HN 0.951 nan 8.230 nan 0.000 0.435 159 K N -0.781 119.265 120.400 -0.589 0.000 2.057 159 K HA -0.191 4.128 4.320 -0.000 0.000 0.207 159 K C 1.699 178.146 176.600 -0.255 0.000 1.049 159 K CA 1.688 57.535 56.287 -0.734 0.000 0.931 159 K CB -0.125 31.785 32.500 -0.984 0.000 0.714 159 K HN 0.355 nan 8.250 nan 0.000 0.440 160 D N 0.384 120.668 120.400 -0.193 0.000 2.123 160 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 160 D C 1.998 178.276 176.300 -0.037 0.000 0.992 160 D CA 1.143 55.090 54.000 -0.088 0.000 0.833 160 D CB -0.210 40.544 40.800 -0.077 0.000 0.954 160 D HN 0.050 nan 8.370 nan 0.000 0.455 161 V N 1.312 121.202 119.914 -0.040 0.000 2.255 161 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 161 V C 2.543 178.627 176.094 -0.017 0.000 1.051 161 V CA 1.227 63.524 62.300 -0.004 0.000 1.018 161 V CB -0.526 31.298 31.823 0.001 0.000 0.641 161 V HN 0.141 nan 8.190 nan 0.000 0.445 162 L N 0.425 121.645 121.223 -0.004 0.000 2.042 162 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 162 L C 2.414 179.273 176.870 -0.018 0.000 1.076 162 L CA 1.930 56.773 54.840 0.006 0.000 0.749 162 L CB -0.849 41.265 42.059 0.092 0.000 0.893 162 L HN 0.418 nan 8.230 nan 0.000 0.432 163 E N -0.513 119.681 120.200 -0.009 0.000 2.153 163 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 163 E C 1.963 178.561 176.600 -0.004 0.000 0.988 163 E CA 1.428 57.827 56.400 -0.002 0.000 0.811 163 E CB -0.076 29.627 29.700 0.005 0.000 0.746 163 E HN 0.604 nan 8.360 nan 0.000 0.466 164 R N 0.307 120.795 120.500 -0.020 0.000 2.265 164 R HA 0.116 4.455 4.340 -0.000 0.000 0.194 164 R C 1.945 178.138 176.300 -0.178 0.000 0.931 164 R CA 0.349 56.406 56.100 -0.072 0.000 1.032 164 R CB -0.480 29.786 30.300 -0.057 0.000 0.980 164 R HN 0.125 nan 8.270 nan 0.000 0.497 165 L N -0.256 120.893 121.223 -0.123 0.000 2.202 165 L HA 0.192 4.532 4.340 -0.000 0.000 0.205 165 L C 1.686 178.557 176.870 0.001 0.000 1.083 165 L CA 0.509 55.293 54.840 -0.094 0.000 0.790 165 L CB -0.124 41.890 42.059 -0.074 0.000 0.942 165 L HN 0.246 nan 8.230 nan 0.000 0.452 166 L N 1.155 122.356 121.223 -0.038 0.000 2.013 166 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 166 L C -0.635 176.258 176.870 0.037 0.000 1.073 166 L CA 2.223 57.032 54.840 -0.052 0.000 0.753 166 L CB -1.610 40.358 42.059 -0.153 0.000 0.890 166 L HN 0.137 nan 8.230 nan 0.000 0.432 167 P HA -0.213 nan 4.420 nan 0.000 0.216 167 P C 1.257 178.584 177.300 0.044 0.000 1.150 167 P CA 1.400 64.519 63.100 0.032 0.000 0.837 167 P CB -0.221 31.501 31.700 0.037 0.000 0.786 168 Y N -0.779 119.476 120.300 -0.076 0.000 2.200 168 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 168 Y C 2.332 178.158 175.900 -0.123 0.000 1.137 168 Y CA 1.222 59.256 58.100 -0.110 0.000 1.163 168 Y CB -0.944 37.426 38.460 -0.151 0.000 0.988 168 Y HN 0.041 nan 8.280 nan 0.000 0.518 169 W N 1.421 122.608 121.300 -0.188 0.000 2.354 169 W HA -0.270 4.390 4.660 -0.000 0.000 0.315 169 W C 1.530 177.891 176.519 -0.263 0.000 1.206 169 W CA 2.254 59.434 57.345 -0.275 0.000 1.290 169 W CB -0.889 28.471 29.460 -0.166 0.000 1.152 169 W HN 0.195 nan 8.180 nan 0.000 0.489 170 N N 0.258 118.834 118.700 -0.206 0.000 2.120 170 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 170 N C 1.606 176.924 175.510 -0.320 0.000 1.024 170 N CA 1.992 54.882 53.050 -0.267 0.000 0.852 170 N CB -0.314 38.156 38.487 -0.029 0.000 1.003 170 N HN 0.308 nan 8.380 nan 0.000 0.424 171 E N -0.207 119.835 120.200 -0.262 0.000 2.250 171 E HA 0.073 4.423 4.350 -0.000 0.000 0.192 171 E C 1.538 177.956 176.600 -0.303 0.000 0.986 171 E CA 0.477 56.742 56.400 -0.227 0.000 0.849 171 E CB 0.386 30.014 29.700 -0.121 0.000 0.797 171 E HN 0.285 nan 8.360 nan 0.000 0.482 172 R N -0.619 119.585 120.500 -0.494 0.000 2.412 172 R HA 0.274 4.613 4.340 -0.000 0.000 0.212 172 R C 1.941 177.844 176.300 -0.662 0.000 0.878 172 R CA 0.166 55.955 56.100 -0.519 0.000 1.022 172 R CB 0.556 30.477 30.300 -0.631 0.000 1.265 172 R HN 0.102 nan 8.270 nan 0.000 0.620 173 I N 0.559 120.547 120.570 -0.970 0.000 2.685 173 I HA 0.057 4.227 4.170 -0.000 0.000 0.251 173 I C 2.469 178.023 176.117 -0.939 0.000 1.102 173 I CA 0.713 61.364 61.300 -1.082 0.000 1.442 173 I CB -0.345 36.944 38.000 -1.185 0.000 1.194 173 I HN 0.000 nan 8.210 nan 0.000 0.448 174 A N 1.910 123.945 122.820 -1.308 0.000 1.917 174 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 174 A C -0.063 177.182 177.584 -0.566 0.000 1.182 174 A CA 2.029 53.408 52.037 -1.097 0.000 0.633 174 A CB -1.991 16.376 19.000 -1.055 0.000 0.819 174 A HN 0.268 nan 8.150 nan 0.000 0.448 175 P HA -0.146 nan 4.420 nan 0.000 0.216 175 P C 1.179 178.346 177.300 -0.222 0.000 1.150 175 P CA 1.253 64.189 63.100 -0.272 0.000 0.837 175 P CB -0.032 31.540 31.700 -0.213 0.000 0.786 176 E N -0.590 119.484 120.200 -0.210 0.000 2.106 176 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 176 E C 2.104 178.629 176.600 -0.125 0.000 0.984 176 E CA 0.890 57.229 56.400 -0.102 0.000 0.806 176 E CB -1.026 28.680 29.700 0.010 0.000 0.750 176 E HN 0.135 nan 8.360 nan 0.000 0.458 177 V N 1.722 121.501 119.914 -0.226 0.000 2.343 177 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 177 V C 2.467 178.289 176.094 -0.454 0.000 1.051 177 V CA 1.284 63.437 62.300 -0.245 0.000 1.036 177 V CB -0.491 31.170 31.823 -0.270 0.000 0.654 177 V HN 0.217 nan 8.190 nan 0.000 0.451 178 L N -0.515 120.426 121.223 -0.470 0.000 2.456 178 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 178 L C 2.299 179.037 176.870 -0.219 0.000 1.148 178 L CA 1.062 55.606 54.840 -0.494 0.000 0.825 178 L CB -0.366 41.509 42.059 -0.306 0.000 0.937 178 L HN 0.275 nan 8.230 nan 0.000 0.450 179 R N -0.337 120.083 120.500 -0.134 0.000 2.334 179 R HA 0.137 4.476 4.340 -0.000 0.000 0.220 179 R C 1.253 177.573 176.300 0.034 0.000 0.917 179 R CA 0.533 56.615 56.100 -0.030 0.000 1.073 179 R CB 0.287 30.571 30.300 -0.027 0.000 1.056 179 R HN 0.336 nan 8.270 nan 0.000 0.506 180 G N 1.377 110.214 108.800 0.063 0.000 2.143 180 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 180 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 180 G C -0.169 174.804 174.900 0.121 0.000 0.991 180 G CA -0.087 45.114 45.100 0.169 0.000 0.689 180 G HN 0.074 nan 8.290 nan 0.000 0.522 181 K N 0.900 121.350 120.400 0.084 0.000 2.270 181 K HA 0.428 4.748 4.320 -0.000 0.000 0.276 181 K C 0.400 177.087 176.600 0.144 0.000 1.023 181 K CA -0.044 56.303 56.287 0.099 0.000 0.955 181 K CB 0.792 33.343 32.500 0.084 0.000 0.975 181 K HN 0.122 nan 8.250 nan 0.000 0.471 182 T N 3.727 118.375 114.554 0.158 0.000 2.723 182 T HA 0.377 4.726 4.350 -0.000 0.000 0.297 182 T C 0.584 175.510 174.700 0.376 0.000 0.925 182 T CA -0.305 61.927 62.100 0.221 0.000 1.030 182 T CB -0.045 68.883 68.868 0.099 0.000 0.905 182 T HN 0.281 nan 8.240 nan 0.000 0.502 183 I N 3.660 124.477 120.570 0.411 0.000 2.493 183 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 183 I C -0.649 175.710 176.117 0.403 0.000 0.998 183 I CA -1.184 60.363 61.300 0.412 0.000 1.137 183 I CB 1.893 40.098 38.000 0.342 0.000 1.310 183 I HN 0.344 nan 8.210 nan 0.000 0.445 184 L N 7.519 128.803 121.223 0.101 0.000 2.333 184 L HA 0.601 4.940 4.340 -0.000 0.000 0.280 184 L C -1.094 175.756 176.870 -0.034 0.000 1.004 184 L CA -0.065 54.650 54.840 -0.207 0.000 0.820 184 L CB 1.295 42.742 42.059 -1.020 0.000 1.247 184 L HN 0.393 nan 8.230 nan 0.000 0.416 185 I N 4.079 124.659 120.570 0.017 0.000 2.354 185 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 185 I C -0.077 176.020 176.117 -0.034 0.000 1.007 185 I CA -0.369 60.971 61.300 0.067 0.000 1.167 185 I CB 1.695 39.764 38.000 0.115 0.000 1.320 185 I HN 0.649 nan 8.210 nan 0.000 0.458 186 S N 5.737 121.396 115.700 -0.068 0.000 2.464 186 S HA 0.722 5.192 4.470 -0.000 0.000 0.313 186 S C 0.035 174.531 174.600 -0.173 0.000 1.078 186 S CA -0.270 57.852 58.200 -0.130 0.000 1.096 186 S CB 0.168 63.274 63.200 -0.157 0.000 1.032 186 S HN 0.730 nan 8.310 nan 0.000 0.498 187 A N 4.766 127.461 122.820 -0.208 0.000 3.837 187 A HA 0.811 5.131 4.320 -0.000 0.000 0.167 187 A C -0.502 176.738 177.584 -0.573 0.000 0.997 187 A CA -0.586 51.260 52.037 -0.320 0.000 0.865 187 A CB 0.624 19.564 19.000 -0.100 0.000 1.484 187 A HN 0.828 nan 8.150 nan 0.000 0.688 188 H N -2.272 116.795 119.070 -0.004 0.000 2.869 188 H HA 0.421 4.976 4.556 -0.000 0.000 0.342 188 H C 1.388 176.691 175.328 -0.041 0.000 1.250 188 H CA -0.133 55.899 56.048 -0.025 0.000 1.217 188 H CB 1.095 30.891 29.762 0.057 0.000 1.917 188 H HN 0.761 nan 8.280 nan 0.000 0.586 189 G N 0.366 109.224 108.800 0.096 0.000 2.514 189 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 189 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 189 G C 1.101 176.046 174.900 0.076 0.000 1.198 189 G CA 0.830 45.968 45.100 0.064 0.000 0.780 189 G HN 0.506 nan 8.290 nan 0.000 0.565 190 N N 0.621 119.381 118.700 0.099 0.000 2.333 190 N HA -0.059 4.681 4.740 -0.000 0.000 0.178 190 N C 2.619 178.159 175.510 0.050 0.000 1.018 190 N CA 1.283 54.373 53.050 0.067 0.000 0.882 190 N CB -0.161 38.347 38.487 0.036 0.000 0.984 190 N HN 0.448 nan 8.380 nan 0.000 0.434 191 S N 0.015 115.759 115.700 0.072 0.000 2.402 191 S HA 0.021 4.490 4.470 -0.000 0.000 0.229 191 S C 2.102 176.708 174.600 0.012 0.000 1.021 191 S CA 0.834 59.063 58.200 0.048 0.000 0.974 191 S CB -0.277 62.973 63.200 0.083 0.000 0.800 191 S HN 0.067 nan 8.310 nan 0.000 0.484 192 S N 1.899 117.605 115.700 0.008 0.000 2.387 192 S HA 0.075 4.545 4.470 -0.000 0.000 0.226 192 S C 2.029 176.593 174.600 -0.060 0.000 1.026 192 S CA 0.692 58.870 58.200 -0.037 0.000 0.972 192 S CB -0.228 62.949 63.200 -0.038 0.000 0.814 192 S HN 0.526 nan 8.310 nan 0.000 0.477 193 R N 1.214 121.699 120.500 -0.025 0.000 2.096 193 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 193 R C 2.536 178.826 176.300 -0.016 0.000 1.127 193 R CA 1.200 57.285 56.100 -0.026 0.000 0.968 193 R CB -0.446 29.868 30.300 0.025 0.000 0.861 193 R HN 0.388 nan 8.270 nan 0.000 0.440 194 A N 1.285 124.109 122.820 0.007 0.000 1.877 194 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 194 A C 2.129 179.699 177.584 -0.023 0.000 1.186 194 A CA 0.993 53.047 52.037 0.028 0.000 0.620 194 A CB -0.559 18.459 19.000 0.030 0.000 0.822 194 A HN 0.254 nan 8.150 nan 0.000 0.443 195 L N -0.488 120.685 121.223 -0.083 0.000 2.046 195 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 195 L C 2.529 179.287 176.870 -0.188 0.000 1.077 195 L CA 1.427 56.158 54.840 -0.181 0.000 0.747 195 L CB -0.350 41.569 42.059 -0.233 0.000 0.896 195 L HN 0.435 nan 8.230 nan 0.000 0.432 196 L N -0.301 120.823 121.223 -0.166 0.000 2.046 196 L HA -0.282 4.057 4.340 -0.000 0.000 0.208 196 L C 2.647 179.448 176.870 -0.116 0.000 1.077 196 L CA 1.341 56.078 54.840 -0.172 0.000 0.747 196 L CB -0.590 41.327 42.059 -0.237 0.000 0.896 196 L HN 0.290 nan 8.230 nan 0.000 0.432 197 K N -0.383 119.971 120.400 -0.077 0.000 2.044 197 K HA -0.299 4.021 4.320 -0.000 0.000 0.210 197 K C 2.201 178.759 176.600 -0.069 0.000 1.049 197 K CA 2.031 58.277 56.287 -0.067 0.000 0.927 197 K CB -0.140 32.327 32.500 -0.056 0.000 0.713 197 K HN 0.307 nan 8.250 nan 0.000 0.443 198 H N 0.531 119.517 119.070 -0.138 0.000 2.276 198 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 198 H C 1.936 177.173 175.328 -0.152 0.000 1.073 198 H CA 2.083 58.047 56.048 -0.141 0.000 1.311 198 H CB -0.330 29.328 29.762 -0.173 0.000 1.379 198 H HN 0.131 nan 8.280 nan 0.000 0.494 199 L N 0.037 121.054 121.223 -0.344 0.000 2.131 199 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 199 L C 1.794 178.528 176.870 -0.225 0.000 1.092 199 L CA 1.640 56.270 54.840 -0.351 0.000 0.759 199 L CB -0.276 41.603 42.059 -0.300 0.000 0.903 199 L HN 0.477 nan 8.230 nan 0.000 0.435 200 E N -0.504 119.598 120.200 -0.164 0.000 2.474 200 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 200 E C 1.057 177.595 176.600 -0.103 0.000 1.039 200 E CA 0.397 56.738 56.400 -0.098 0.000 0.881 200 E CB 0.463 30.140 29.700 -0.038 0.000 0.970 200 E HN 0.455 nan 8.360 nan 0.000 0.486 201 G N 2.466 111.179 108.800 -0.145 0.000 2.295 201 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 201 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 201 G C 0.128 174.971 174.900 -0.095 0.000 1.055 201 G CA 0.032 45.058 45.100 -0.124 0.000 0.922 201 G HN 0.222 nan 8.290 nan 0.000 0.503 202 I N 1.511 122.025 120.570 -0.094 0.000 2.529 202 I HA 0.253 4.422 4.170 -0.000 0.000 0.284 202 I C 1.509 177.553 176.117 -0.122 0.000 1.082 202 I CA 0.173 61.423 61.300 -0.082 0.000 1.406 202 I CB 1.040 39.003 38.000 -0.061 0.000 1.405 202 I HN 0.456 nan 8.210 nan 0.000 0.548 203 S N 3.452 119.092 115.700 -0.101 0.000 2.584 203 S HA 0.033 4.502 4.470 -0.000 0.000 0.270 203 S C 0.709 175.202 174.600 -0.178 0.000 1.346 203 S CA -0.644 57.484 58.200 -0.121 0.000 1.018 203 S CB 0.910 64.068 63.200 -0.071 0.000 0.899 203 S HN 0.583 nan 8.310 nan 0.000 0.542 204 D N 1.695 121.961 120.400 -0.224 0.000 2.265 204 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 204 D C 2.184 178.436 176.300 -0.080 0.000 0.977 204 D CA 1.825 55.661 54.000 -0.274 0.000 0.871 204 D CB -0.538 40.181 40.800 -0.135 0.000 0.925 204 D HN 0.900 nan 8.370 nan 0.000 0.485 205 E N 0.840 121.011 120.200 -0.047 0.000 2.140 205 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 205 E C 1.647 178.245 176.600 -0.003 0.000 0.973 205 E CA 0.724 57.120 56.400 -0.006 0.000 0.829 205 E CB -0.427 29.271 29.700 -0.003 0.000 0.781 205 E HN 0.144 nan 8.360 nan 0.000 0.466 206 D N -0.128 120.260 120.400 -0.020 0.000 2.224 206 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 206 D C 1.809 178.113 176.300 0.007 0.000 0.965 206 D CA 0.732 54.728 54.000 -0.005 0.000 0.852 206 D CB 0.041 40.833 40.800 -0.013 0.000 0.947 206 D HN 0.363 nan 8.370 nan 0.000 0.494 207 I N 1.432 121.995 120.570 -0.012 0.000 2.567 207 I HA -0.164 4.006 4.170 -0.000 0.000 0.257 207 I C 2.010 178.160 176.117 0.054 0.000 1.184 207 I CA 0.527 61.834 61.300 0.012 0.000 1.451 207 I CB -0.200 37.789 38.000 -0.018 0.000 1.089 207 I HN -0.064 nan 8.210 nan 0.000 0.441 208 I N 0.413 121.018 120.570 0.059 0.000 2.567 208 I HA -0.271 3.898 4.170 -0.000 0.000 0.257 208 I C 1.307 177.469 176.117 0.075 0.000 1.184 208 I CA 1.252 62.599 61.300 0.078 0.000 1.451 208 I CB -0.288 37.754 38.000 0.071 0.000 1.089 208 I HN 0.296 nan 8.210 nan 0.000 0.441 209 N N 0.782 119.521 118.700 0.064 0.000 2.322 209 N HA 0.138 4.878 4.740 -0.000 0.000 0.194 209 N C -0.074 175.488 175.510 0.086 0.000 1.126 209 N CA 0.266 53.356 53.050 0.067 0.000 0.845 209 N CB 0.597 39.116 38.487 0.053 0.000 0.976 209 N HN 0.207 nan 8.380 nan 0.000 0.475 210 I N 1.553 122.180 120.570 0.095 0.000 2.304 210 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 210 I C 0.184 176.373 176.117 0.119 0.000 1.018 210 I CA 0.122 61.497 61.300 0.125 0.000 1.260 210 I CB 0.912 38.982 38.000 0.117 0.000 1.390 210 I HN -0.280 nan 8.210 nan 0.000 0.475 211 T N 7.537 122.171 114.554 0.133 0.000 2.848 211 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 211 T C -0.085 174.676 174.700 0.102 0.000 0.995 211 T CA -0.495 61.666 62.100 0.101 0.000 0.970 211 T CB 1.768 70.679 68.868 0.073 0.000 0.976 211 T HN 0.245 nan 8.240 nan 0.000 0.441 212 L N 5.486 126.751 121.223 0.070 0.000 2.307 212 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 212 L C -1.975 174.850 176.870 -0.076 0.000 1.023 212 L CA -2.253 52.610 54.840 0.039 0.000 0.810 212 L CB 1.448 43.557 42.059 0.083 0.000 1.231 212 L HN 0.359 nan 8.230 nan 0.000 0.423 213 P HA 0.124 nan 4.420 nan 0.000 0.277 213 P C -0.476 176.742 177.300 -0.137 0.000 1.240 213 P CA -0.359 62.618 63.100 -0.205 0.000 0.798 213 P CB 1.028 32.523 31.700 -0.342 0.000 0.979 214 T N -2.685 111.807 114.554 -0.103 0.000 2.910 214 T HA 0.424 4.774 4.350 -0.000 0.000 0.293 214 T C 1.115 175.772 174.700 -0.072 0.000 1.015 214 T CA 0.239 62.281 62.100 -0.096 0.000 1.094 214 T CB -0.096 68.727 68.868 -0.075 0.000 0.968 214 T HN 0.799 nan 8.240 nan 0.000 0.521 215 G N 0.857 109.619 108.800 -0.064 0.000 2.283 215 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.280 215 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.280 215 G C -0.085 174.805 174.900 -0.017 0.000 1.029 215 G CA 0.121 45.204 45.100 -0.029 0.000 0.840 215 G HN 1.162 nan 8.290 nan 0.000 0.505 216 V N 0.469 120.375 119.914 -0.013 0.000 2.483 216 V HA 0.441 4.561 4.120 -0.000 0.000 0.297 216 V C -2.015 174.129 176.094 0.084 0.000 1.027 216 V CA -1.840 60.477 62.300 0.028 0.000 0.855 216 V CB 2.404 34.224 31.823 -0.007 0.000 0.995 216 V HN 0.091 nan 8.190 nan 0.000 0.424 217 P HA 0.252 nan 4.420 nan 0.000 0.267 217 P C -0.638 176.745 177.300 0.139 0.000 1.205 217 P CA 0.273 63.414 63.100 0.067 0.000 0.765 217 P CB 0.397 32.116 31.700 0.031 0.000 0.828 218 I N 4.266 124.901 120.570 0.108 0.000 2.339 218 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 218 I C 0.078 176.218 176.117 0.039 0.000 0.994 218 I CA -0.686 60.673 61.300 0.098 0.000 1.191 218 I CB 0.838 38.887 38.000 0.082 0.000 1.343 218 I HN 0.053 nan 8.210 nan 0.000 0.458 219 L N 7.051 128.286 121.223 0.021 0.000 2.289 219 L HA 0.586 4.926 4.340 -0.000 0.000 0.285 219 L C -0.723 176.166 176.870 0.032 0.000 1.049 219 L CA -0.649 54.218 54.840 0.045 0.000 0.804 219 L CB 1.385 43.477 42.059 0.056 0.000 1.195 219 L HN 0.412 nan 8.230 nan 0.000 0.428 220 L N 3.185 124.447 121.223 0.066 0.000 2.464 220 L HA 0.439 4.778 4.340 -0.000 0.000 0.266 220 L C -0.816 176.110 176.870 0.093 0.000 0.965 220 L CA -0.107 54.768 54.840 0.058 0.000 0.833 220 L CB 2.237 44.319 42.059 0.039 0.000 1.296 220 L HN 0.645 nan 8.230 nan 0.000 0.405 221 E N 4.791 125.035 120.200 0.074 0.000 2.171 221 E HA 0.637 4.987 4.350 -0.000 0.000 0.271 221 E C -1.647 175.012 176.600 0.099 0.000 0.916 221 E CA -0.599 55.856 56.400 0.092 0.000 0.774 221 E CB 1.223 30.955 29.700 0.054 0.000 1.128 221 E HN 0.677 nan 8.360 nan 0.000 0.403 222 L N 3.187 124.509 121.223 0.165 0.000 2.330 222 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 222 L C -0.024 176.975 176.870 0.215 0.000 1.013 222 L CA -1.129 53.824 54.840 0.189 0.000 0.816 222 L CB 1.457 43.672 42.059 0.260 0.000 1.287 222 L HN 0.668 nan 8.230 nan 0.000 0.435 223 D N -0.708 119.795 120.400 0.171 0.000 2.539 223 D HA 0.100 4.740 4.640 -0.000 0.000 0.276 223 D C 0.622 177.075 176.300 0.255 0.000 1.206 223 D CA -0.525 53.562 54.000 0.145 0.000 1.081 223 D CB 0.514 41.357 40.800 0.072 0.000 1.142 223 D HN 0.347 nan 8.370 nan 0.000 0.595 224 E N -0.663 119.653 120.200 0.194 0.000 2.267 224 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 224 E C 0.480 177.176 176.600 0.160 0.000 0.998 224 E CA 0.846 57.384 56.400 0.230 0.000 0.830 224 E CB -0.241 29.535 29.700 0.127 0.000 0.751 224 E HN 0.415 nan 8.360 nan 0.000 0.491 225 N N 0.191 118.963 118.700 0.119 0.000 2.251 225 N HA 0.097 4.836 4.740 -0.000 0.000 0.217 225 N C 0.355 175.925 175.510 0.101 0.000 1.124 225 N CA -0.060 53.042 53.050 0.087 0.000 0.843 225 N CB 0.658 39.180 38.487 0.059 0.000 1.024 225 N HN 0.093 nan 8.380 nan 0.000 0.501 226 L N -0.679 120.627 121.223 0.139 0.000 3.634 226 L HA -0.307 4.032 4.340 -0.000 0.000 0.423 226 L C 0.470 177.422 176.870 0.137 0.000 1.253 226 L CA 0.546 55.494 54.840 0.179 0.000 0.885 226 L CB -2.137 40.052 42.059 0.217 0.000 1.789 226 L HN 0.376 nan 8.230 nan 0.000 0.904 227 R N 0.382 120.929 120.500 0.078 0.000 2.711 227 R HA 0.875 5.214 4.340 -0.000 0.000 0.284 227 R C 0.484 176.793 176.300 0.016 0.000 0.968 227 R CA 0.126 56.226 56.100 -0.000 0.000 0.924 227 R CB 1.183 31.471 30.300 -0.020 0.000 1.162 227 R HN 0.527 nan 8.270 nan 0.000 0.465 228 A N 1.204 124.011 122.820 -0.022 0.000 2.540 228 A HA 0.361 4.681 4.320 -0.000 0.000 0.239 228 A C 1.298 178.881 177.584 -0.001 0.000 1.061 228 A CA 0.225 52.258 52.037 -0.006 0.000 0.758 228 A CB 0.255 19.238 19.000 -0.029 0.000 0.991 228 A HN 1.032 nan 8.150 nan 0.000 0.502 229 V N 2.712 122.633 119.914 0.010 0.000 2.649 229 V HA 0.216 4.336 4.120 -0.000 0.000 0.248 229 V C 1.449 177.535 176.094 -0.013 0.000 1.054 229 V CA 1.783 64.084 62.300 0.002 0.000 1.073 229 V CB -0.870 30.956 31.823 0.005 0.000 0.699 229 V HN 1.148 nan 8.190 nan 0.000 0.463 230 G N -0.526 108.263 108.800 -0.018 0.000 2.687 230 G HA2 0.576 4.535 3.960 -0.000 0.000 0.291 230 G HA3 0.576 4.535 3.960 -0.000 0.000 0.291 230 G C -3.159 171.712 174.900 -0.049 0.000 1.420 230 G CA -0.904 44.175 45.100 -0.035 0.000 0.796 230 G HN -0.021 nan 8.290 nan 0.000 0.485 231 P HA 0.138 nan 4.420 nan 0.000 0.272 231 P C -0.158 177.034 177.300 -0.181 0.000 1.230 231 P CA -0.172 62.851 63.100 -0.128 0.000 0.788 231 P CB 0.399 31.982 31.700 -0.196 0.000 0.949 232 H N 0.606 119.575 119.070 -0.169 0.000 2.852 232 H HA 0.175 4.731 4.556 -0.000 0.000 0.362 232 H C -0.493 174.614 175.328 -0.369 0.000 1.122 232 H CA 0.095 55.997 56.048 -0.244 0.000 1.419 232 H CB 0.343 29.935 29.762 -0.284 0.000 1.401 232 H HN 0.440 nan 8.280 nan 0.000 0.609 233 Q N 1.500 121.107 119.800 -0.323 0.000 2.433 233 Q HA 0.444 4.784 4.340 -0.000 0.000 0.279 233 Q C -1.097 174.685 176.000 -0.365 0.000 1.105 233 Q CA -0.778 54.804 55.803 -0.368 0.000 0.815 233 Q CB 2.393 31.047 28.738 -0.139 0.000 1.403 233 Q HN 0.523 nan 8.270 nan 0.000 0.435 234 F N 1.116 121.095 119.950 0.048 0.000 2.436 234 F HA 0.357 4.883 4.527 -0.000 0.000 0.340 234 F C -0.309 175.515 175.800 0.039 0.000 1.113 234 F CA -1.092 56.940 58.000 0.055 0.000 1.022 234 F CB 1.093 40.124 39.000 0.051 0.000 1.128 234 F HN 0.269 nan 8.300 nan 0.000 0.466 235 L N 3.733 125.093 121.223 0.228 0.000 2.281 235 L HA 0.800 5.140 4.340 -0.000 0.000 0.285 235 L C 0.124 177.066 176.870 0.119 0.000 1.074 235 L CA 0.532 55.457 54.840 0.141 0.000 0.817 235 L CB 0.113 42.238 42.059 0.110 0.000 1.168 235 L HN 0.797 nan 8.230 nan 0.000 0.434 236 G N 3.615 112.473 108.800 0.096 0.000 2.302 236 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.276 236 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.276 236 G C -1.391 173.544 174.900 0.059 0.000 1.316 236 G CA -0.523 44.618 45.100 0.069 0.000 0.988 236 G HN 0.620 nan 8.290 nan 0.000 0.479 237 D N 0.972 121.396 120.400 0.040 0.000 2.349 237 D HA 0.157 4.797 4.640 -0.000 0.000 0.266 237 D C 1.569 177.887 176.300 0.030 0.000 1.293 237 D CA -0.190 53.829 54.000 0.031 0.000 0.926 237 D CB 0.943 41.754 40.800 0.019 0.000 1.090 237 D HN 0.335 nan 8.370 nan 0.000 0.502 238 Q N 3.203 123.027 119.800 0.040 0.000 2.181 238 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 238 Q C 1.459 177.472 176.000 0.022 0.000 0.980 238 Q CA 1.275 57.105 55.803 0.045 0.000 0.862 238 Q CB 0.083 28.853 28.738 0.054 0.000 0.905 238 Q HN 0.702 nan 8.270 nan 0.000 0.429 239 E N 0.406 120.615 120.200 0.015 0.000 2.072 239 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 239 E C 1.934 178.531 176.600 -0.006 0.000 0.982 239 E CA 0.867 57.270 56.400 0.006 0.000 0.803 239 E CB -0.072 29.632 29.700 0.007 0.000 0.755 239 E HN 0.333 nan 8.360 nan 0.000 0.453 240 A N 1.122 123.938 122.820 -0.007 0.000 1.969 240 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 240 A C 2.136 179.694 177.584 -0.042 0.000 1.169 240 A CA 0.895 52.921 52.037 -0.018 0.000 0.635 240 A CB -0.475 18.518 19.000 -0.011 0.000 0.810 240 A HN 0.124 nan 8.150 nan 0.000 0.445 241 I N -0.722 119.817 120.570 -0.051 0.000 2.252 241 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 241 I C 2.594 178.632 176.117 -0.133 0.000 1.102 241 I CA 1.001 62.228 61.300 -0.120 0.000 1.385 241 I CB -0.249 37.679 38.000 -0.121 0.000 1.064 241 I HN 0.296 nan 8.210 nan 0.000 0.414 242 Q N 0.529 120.291 119.800 -0.065 0.000 2.172 242 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 242 Q C 2.410 178.386 176.000 -0.040 0.000 0.964 242 Q CA 1.585 57.362 55.803 -0.043 0.000 0.855 242 Q CB -0.376 28.360 28.738 -0.004 0.000 0.918 242 Q HN 0.536 nan 8.270 nan 0.000 0.444 243 A N 0.897 123.696 122.820 -0.035 0.000 1.930 243 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 243 A C 2.281 179.843 177.584 -0.038 0.000 1.175 243 A CA 1.702 53.723 52.037 -0.027 0.000 0.627 243 A CB -0.523 18.465 19.000 -0.020 0.000 0.815 243 A HN 0.338 nan 8.150 nan 0.000 0.443 244 A N -0.203 122.582 122.820 -0.059 0.000 1.930 244 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 244 A C 2.075 179.615 177.584 -0.073 0.000 1.175 244 A CA 1.353 53.350 52.037 -0.068 0.000 0.627 244 A CB -0.518 18.427 19.000 -0.093 0.000 0.815 244 A HN 0.488 nan 8.150 nan 0.000 0.443 245 I N -0.680 119.835 120.570 -0.091 0.000 2.315 245 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 245 I C 2.512 178.613 176.117 -0.026 0.000 1.117 245 I CA 1.657 62.914 61.300 -0.072 0.000 1.404 245 I CB -0.181 37.772 38.000 -0.079 0.000 1.071 245 I HN 0.361 nan 8.210 nan 0.000 0.419 246 K N 1.689 122.076 120.400 -0.021 0.000 2.097 246 K HA -0.223 4.096 4.320 -0.000 0.000 0.205 246 K C 2.508 179.105 176.600 -0.006 0.000 1.050 246 K CA 1.889 58.172 56.287 -0.006 0.000 0.938 246 K CB -0.077 32.419 32.500 -0.005 0.000 0.718 246 K HN 0.187 nan 8.250 nan 0.000 0.442 247 K N 0.538 120.930 120.400 -0.014 0.000 2.032 247 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 247 K C 2.043 178.637 176.600 -0.009 0.000 1.048 247 K CA 1.964 58.243 56.287 -0.013 0.000 0.927 247 K CB -1.254 31.235 32.500 -0.018 0.000 0.712 247 K HN 0.104 nan 8.250 nan 0.000 0.441 248 V N 1.830 121.740 119.914 -0.008 0.000 2.407 248 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 248 V C 2.442 178.548 176.094 0.021 0.000 1.055 248 V CA 2.290 64.593 62.300 0.005 0.000 1.049 248 V CB -0.547 31.281 31.823 0.009 0.000 0.662 248 V HN 0.682 nan 8.190 nan 0.000 0.455 249 E N -0.117 120.097 120.200 0.023 0.000 2.106 249 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 249 E C 1.828 178.444 176.600 0.027 0.000 0.984 249 E CA 1.305 57.726 56.400 0.036 0.000 0.806 249 E CB -0.195 29.525 29.700 0.033 0.000 0.750 249 E HN 0.573 nan 8.360 nan 0.000 0.458 250 D N 0.786 121.194 120.400 0.013 0.000 2.310 250 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 250 D C 1.592 177.891 176.300 -0.002 0.000 0.965 250 D CA 0.681 54.685 54.000 0.006 0.000 0.879 250 D CB -0.081 40.719 40.800 0.000 0.000 0.921 250 D HN 0.249 nan 8.370 nan 0.000 0.510 251 Q N -0.239 119.555 119.800 -0.010 0.000 2.291 251 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 251 Q C 1.695 177.676 176.000 -0.033 0.000 0.970 251 Q CA 1.033 56.814 55.803 -0.037 0.000 0.876 251 Q CB 0.071 28.773 28.738 -0.060 0.000 0.935 251 Q HN 0.189 nan 8.270 nan 0.000 0.455 252 G N 0.320 109.125 108.800 0.008 0.000 3.434 252 G HA2 0.109 4.069 3.960 -0.000 0.000 0.258 252 G HA3 0.109 4.069 3.960 -0.000 0.000 0.258 252 G C -0.085 174.842 174.900 0.045 0.000 1.128 252 G CA -0.230 44.896 45.100 0.043 0.000 0.792 252 G HN -0.003 nan 8.290 nan 0.000 0.539 253 K N 0.194 120.607 120.400 0.022 0.000 2.328 253 K HA 0.535 4.854 4.320 -0.000 0.000 0.246 253 K C -0.221 176.385 176.600 0.009 0.000 0.955 253 K CA -0.880 55.419 56.287 0.020 0.000 0.817 253 K CB 2.954 35.463 32.500 0.016 0.000 1.208 253 K HN 0.003 nan 8.250 nan 0.000 0.432 254 V N -1.215 118.705 119.914 0.010 0.000 2.732 254 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 254 V C 0.412 176.505 176.094 -0.001 0.000 1.060 254 V CA -0.881 61.421 62.300 0.003 0.000 1.038 254 V CB 0.492 32.317 31.823 0.003 0.000 1.003 254 V HN 0.836 nan 8.190 nan 0.000 0.481 255 K N 1.630 122.027 120.400 -0.005 0.000 2.508 255 K HA 0.433 4.752 4.320 -0.000 0.000 0.273 255 K C 0.905 177.503 176.600 -0.004 0.000 0.964 255 K CA 1.547 57.830 56.287 -0.006 0.000 0.948 255 K CB -1.091 31.404 32.500 -0.009 0.000 0.917 255 K HN 2.530 nan 8.250 nan 0.000 0.512 256 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 256 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481