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 2ihn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLEMMLDED YKEGICLIDF SQIALSTALV NFPDKEKINL SMVRHLILNS DATA SEQUENCE IKFNVKKAKT LGYTKIVLCI DNAKSGYWRR DFAYYYKKNR XXXXXXSTWD DATA SEQUENCE WEGYFESSHK VIDELKAYMP YIVMDIDKYE ANDHIAVLVK KFSLEGHKIL DATA SEQUENCE IISSDGDFTQ LHKYPNVKQW SPMHKKWVKI KSGSAEIDCM TKILKGDKKD DATA SEQUENCE NVASVKVRSD FWFTRVEGER TPSMKTSIVE AIANDREQAK VLLTESEYNR DATA SEQUENCE YKENLVLIDF DYIPDNIASN IVNYYNSYKL PPRGKIYSYF VKAGLSKLTN DATA SEQUENCE SINEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 D N 3.810 124.214 120.400 0.006 0.000 3.361 2 D HA 0.345 4.987 4.640 0.003 0.000 0.246 2 D C -1.850 174.458 176.300 0.012 0.000 1.395 2 D CA -0.041 53.968 54.000 0.015 0.000 0.839 2 D CB 0.739 41.550 40.800 0.018 0.000 1.469 2 D HN 0.497 nan 8.370 nan 0.000 0.636 3 L N 1.650 122.879 121.223 0.011 0.000 2.257 3 L HA 0.619 4.961 4.340 0.003 0.000 0.290 3 L C 0.577 177.455 176.870 0.013 0.000 1.044 3 L CA -0.498 54.347 54.840 0.009 0.000 0.810 3 L CB 1.122 43.184 42.059 0.005 0.000 1.193 3 L HN 0.111 nan 8.230 nan 0.000 0.425 4 E N 3.500 123.708 120.200 0.013 0.000 2.458 4 E HA 0.701 5.053 4.350 0.003 0.000 0.278 4 E C -1.377 175.232 176.600 0.014 0.000 1.004 4 E CA -1.176 55.234 56.400 0.016 0.000 0.823 4 E CB 2.127 31.839 29.700 0.021 0.000 1.396 4 E HN 0.363 nan 8.360 nan 0.000 0.463 5 M N 2.500 122.109 119.600 0.016 0.000 2.022 5 M HA 0.436 4.918 4.480 0.003 0.000 0.298 5 M C -1.896 174.413 176.300 0.015 0.000 0.909 5 M CA -0.886 54.422 55.300 0.013 0.000 0.914 5 M CB 1.080 33.687 32.600 0.013 0.000 1.486 5 M HN 0.726 nan 8.290 nan 0.000 0.415 6 M N 5.835 125.442 119.600 0.012 0.000 1.980 6 M HA 0.456 4.938 4.480 0.003 0.000 0.282 6 M C -1.818 174.485 176.300 0.005 0.000 0.878 6 M CA -0.617 54.690 55.300 0.011 0.000 0.900 6 M CB 0.886 33.495 32.600 0.015 0.000 1.577 6 M HN 0.680 nan 8.290 nan 0.000 0.396 7 L N 5.533 126.756 121.223 0.001 0.000 2.615 7 L HA 0.072 4.414 4.340 0.003 0.000 0.271 7 L C -0.136 176.729 176.870 -0.008 0.000 1.183 7 L CA 1.112 55.950 54.840 -0.003 0.000 0.933 7 L CB -0.041 42.016 42.059 -0.003 0.000 1.199 7 L HN 0.699 nan 8.230 nan 0.000 0.487 8 D N 4.297 124.694 120.400 -0.005 0.000 4.847 8 D HA -0.246 4.396 4.640 0.003 0.000 0.182 8 D C 0.634 176.925 176.300 -0.014 0.000 1.235 8 D CA 1.123 55.119 54.000 -0.007 0.000 0.808 8 D CB -0.006 40.790 40.800 -0.007 0.000 1.100 8 D HN 0.827 nan 8.370 nan 0.000 0.586 9 E N 1.052 121.244 120.200 -0.014 0.000 2.799 9 E HA 0.227 4.579 4.350 0.003 0.000 0.298 9 E C 0.205 176.794 176.600 -0.017 0.000 0.805 9 E CA -0.327 56.056 56.400 -0.029 0.000 1.265 9 E CB 0.778 30.455 29.700 -0.039 0.000 2.052 9 E HN 0.167 nan 8.360 nan 0.000 0.541 10 D N -1.959 118.439 120.400 -0.003 0.000 2.706 10 D HA 0.048 4.690 4.640 0.003 0.000 0.227 10 D C -0.689 175.641 176.300 0.051 0.000 1.233 10 D CA -0.596 53.415 54.000 0.019 0.000 0.768 10 D CB 0.945 41.737 40.800 -0.013 0.000 1.490 10 D HN 0.235 nan 8.370 nan 0.000 0.458 11 Y N 2.973 123.235 120.300 -0.063 0.000 2.114 11 Y HA 0.062 4.614 4.550 0.003 0.000 0.284 11 Y C 0.594 176.433 175.900 -0.101 0.000 1.143 11 Y CA 1.588 59.647 58.100 -0.068 0.000 1.135 11 Y CB 0.092 38.509 38.460 -0.071 0.000 0.980 11 Y HN 0.223 nan 8.280 nan 0.000 0.499 12 K N 2.681 122.935 120.400 -0.245 0.000 2.228 12 K HA 0.016 4.338 4.320 0.003 0.000 0.284 12 K C -0.173 176.279 176.600 -0.246 0.000 1.088 12 K CA 0.031 55.994 56.287 -0.540 0.000 0.941 12 K CB 0.122 32.227 32.500 -0.659 0.000 1.158 12 K HN 0.256 nan 8.250 nan 0.000 0.438 13 E N 1.621 121.770 120.200 -0.086 0.000 2.653 13 E HA -0.085 4.267 4.350 0.003 0.000 0.264 13 E C 0.179 176.866 176.600 0.145 0.000 0.949 13 E CA -0.062 56.366 56.400 0.048 0.000 0.953 13 E CB 0.449 30.172 29.700 0.038 0.000 0.925 13 E HN 0.654 nan 8.360 nan 0.000 0.475 14 G N 4.158 113.001 108.800 0.071 0.000 2.398 14 G HA2 0.362 4.324 3.960 0.003 0.000 0.246 14 G HA3 0.362 4.324 3.960 0.003 0.000 0.246 14 G C -0.412 174.638 174.900 0.250 0.000 1.289 14 G CA -0.323 44.856 45.100 0.132 0.000 0.869 14 G HN 0.495 nan 8.290 nan 0.000 0.543 15 I N 0.659 121.437 120.570 0.347 0.000 2.608 15 I HA 0.315 4.487 4.170 0.003 0.000 0.295 15 I C -0.509 175.696 176.117 0.146 0.000 1.049 15 I CA -0.748 60.679 61.300 0.211 0.000 1.063 15 I CB 2.532 40.599 38.000 0.112 0.000 1.248 15 I HN 0.542 nan 8.210 nan 0.000 0.424 16 C N 7.679 127.022 119.300 0.072 0.000 2.316 16 C HA 0.607 5.069 4.460 0.003 0.000 0.324 16 C C -0.840 174.125 174.990 -0.042 0.000 1.226 16 C CA -0.563 58.421 59.018 -0.057 0.000 1.450 16 C CB -0.274 27.436 27.740 -0.050 0.000 2.123 16 C HN 0.535 nan 8.230 nan 0.000 0.454 17 L N 6.875 128.049 121.223 -0.083 0.000 2.292 17 L HA 0.595 4.937 4.340 0.003 0.000 0.284 17 L C 0.220 177.031 176.870 -0.098 0.000 1.065 17 L CA -0.220 54.570 54.840 -0.084 0.000 0.806 17 L CB 1.226 43.200 42.059 -0.140 0.000 1.175 17 L HN 0.603 nan 8.230 nan 0.000 0.431 18 I N 2.714 123.252 120.570 -0.052 0.000 2.410 18 I HA 0.159 4.332 4.170 0.003 0.000 0.286 18 I C -0.133 176.004 176.117 0.033 0.000 1.009 18 I CA -0.732 60.559 61.300 -0.017 0.000 1.111 18 I CB 1.852 39.859 38.000 0.012 0.000 1.262 18 I HN 0.447 nan 8.210 nan 0.000 0.443 19 D N 6.078 126.489 120.400 0.019 0.000 2.482 19 D HA -0.067 4.575 4.640 0.003 0.000 0.244 19 D C 0.966 177.330 176.300 0.105 0.000 1.242 19 D CA 0.252 54.299 54.000 0.078 0.000 1.097 19 D CB 0.093 40.972 40.800 0.132 0.000 1.109 19 D HN 0.381 nan 8.370 nan 0.000 0.510 20 F N 2.267 122.218 119.950 0.003 0.000 2.063 20 F HA -0.260 4.270 4.527 0.004 0.000 0.298 20 F C 2.244 178.076 175.800 0.053 0.000 1.109 20 F CA 1.467 59.478 58.000 0.020 0.000 1.212 20 F CB -0.290 38.728 39.000 0.030 0.000 0.973 20 F HN 0.203 nan 8.300 nan 0.000 0.480 21 S N -0.582 115.147 115.700 0.048 0.000 2.595 21 S HA -0.133 4.339 4.470 0.003 0.000 0.235 21 S C 1.593 176.159 174.600 -0.057 0.000 0.974 21 S CA 0.636 58.838 58.200 0.003 0.000 0.942 21 S CB -0.277 63.014 63.200 0.153 0.000 0.766 21 S HN 0.546 nan 8.310 nan 0.000 0.536 22 Q N 1.260 121.006 119.800 -0.090 0.000 1.962 22 Q HA 0.065 4.407 4.340 0.003 0.000 0.204 22 Q C 2.166 178.044 176.000 -0.204 0.000 0.979 22 Q CA 1.055 56.789 55.803 -0.114 0.000 0.847 22 Q CB -0.274 28.421 28.738 -0.072 0.000 0.906 22 Q HN 0.572 nan 8.270 nan 0.000 0.458 23 I N -0.512 119.924 120.570 -0.224 0.000 2.182 23 I HA -0.337 3.835 4.170 0.003 0.000 0.248 23 I C 2.083 178.020 176.117 -0.299 0.000 1.073 23 I CA 1.998 63.144 61.300 -0.257 0.000 1.335 23 I CB -0.623 37.250 38.000 -0.212 0.000 1.031 23 I HN 0.240 nan 8.210 nan 0.000 0.420 24 A N 1.272 123.821 122.820 -0.451 0.000 1.832 24 A HA -0.065 4.257 4.320 0.003 0.000 0.214 24 A C 2.265 179.752 177.584 -0.160 0.000 1.204 24 A CA 1.675 53.535 52.037 -0.295 0.000 0.606 24 A CB -1.091 17.645 19.000 -0.441 0.000 0.849 24 A HN 0.509 nan 8.150 nan 0.000 0.445 25 L N 1.022 122.163 121.223 -0.137 0.000 1.989 25 L HA -0.167 4.176 4.340 0.003 0.000 0.211 25 L C 2.657 179.290 176.870 -0.395 0.000 1.071 25 L CA 3.204 57.877 54.840 -0.278 0.000 0.749 25 L CB -0.789 41.221 42.059 -0.082 0.000 0.890 25 L HN 0.491 nan 8.230 nan 0.000 0.431 26 S N -3.119 112.406 115.700 -0.293 0.000 2.489 26 S HA -0.088 4.384 4.470 0.003 0.000 0.228 26 S C 1.698 176.103 174.600 -0.326 0.000 0.995 26 S CA 0.957 58.971 58.200 -0.311 0.000 0.934 26 S CB -0.839 62.215 63.200 -0.243 0.000 0.771 26 S HN 0.547 nan 8.310 nan 0.000 0.522 27 T N 2.549 116.918 114.554 -0.308 0.000 2.812 27 T HA 0.184 4.536 4.350 0.003 0.000 0.264 27 T C 2.270 176.716 174.700 -0.423 0.000 1.042 27 T CA 1.160 63.078 62.100 -0.303 0.000 1.140 27 T CB -0.777 67.951 68.868 -0.233 0.000 0.870 27 T HN 0.605 nan 8.240 nan 0.000 0.445 28 A N 1.540 124.061 122.820 -0.500 0.000 1.892 28 A HA -0.080 4.242 4.320 0.003 0.000 0.218 28 A C 2.295 179.587 177.584 -0.487 0.000 1.188 28 A CA 1.432 53.030 52.037 -0.730 0.000 0.631 28 A CB -1.017 17.683 19.000 -0.499 0.000 0.822 28 A HN 0.473 nan 8.150 nan 0.000 0.447 29 L N -0.259 120.622 121.223 -0.570 0.000 2.046 29 L HA -0.173 4.169 4.340 0.003 0.000 0.208 29 L C 2.654 179.274 176.870 -0.417 0.000 1.077 29 L CA 1.650 56.058 54.840 -0.720 0.000 0.747 29 L CB -0.533 41.043 42.059 -0.804 0.000 0.896 29 L HN 0.492 nan 8.230 nan 0.000 0.432 30 V N -3.727 115.995 119.914 -0.321 0.000 2.951 30 V HA -0.023 4.099 4.120 0.003 0.000 0.255 30 V C 1.713 177.724 176.094 -0.138 0.000 1.088 30 V CA 1.372 63.548 62.300 -0.206 0.000 1.109 30 V CB -0.453 31.264 31.823 -0.177 0.000 0.724 30 V HN 0.431 nan 8.190 nan 0.000 0.471 31 N N -0.533 118.051 118.700 -0.194 0.000 2.388 31 N HA 0.168 4.910 4.740 0.003 0.000 0.176 31 N C -0.438 175.155 175.510 0.138 0.000 1.062 31 N CA 0.368 53.353 53.050 -0.107 0.000 0.895 31 N CB 0.341 38.689 38.487 -0.231 0.000 1.018 31 N HN 0.471 nan 8.380 nan 0.000 0.456 32 F N 2.105 122.110 119.950 0.092 0.000 2.388 32 F HA 0.480 5.009 4.527 0.003 0.000 0.358 32 F C -1.790 174.118 175.800 0.181 0.000 1.122 32 F CA -3.485 54.587 58.000 0.119 0.000 1.056 32 F CB 0.554 39.639 39.000 0.142 0.000 1.155 32 F HN -0.221 nan 8.300 nan 0.000 0.461 33 P HA -0.111 nan 4.420 nan 0.000 0.274 33 P C -0.196 177.195 177.300 0.152 0.000 1.224 33 P CA 0.244 63.434 63.100 0.151 0.000 0.803 33 P CB 0.629 32.365 31.700 0.060 0.000 0.876 34 D N 0.402 120.874 120.400 0.120 0.000 2.357 34 D HA 0.036 4.678 4.640 0.003 0.000 0.242 34 D C 0.256 176.556 176.300 -0.001 0.000 1.153 34 D CA -0.050 54.008 54.000 0.097 0.000 0.918 34 D CB 0.109 40.960 40.800 0.085 0.000 1.181 34 D HN 0.086 nan 8.370 nan 0.000 0.435 35 K N 1.637 122.028 120.400 -0.015 0.000 3.538 35 K HA -0.231 4.091 4.320 0.003 0.000 0.251 35 K C -0.806 175.744 176.600 -0.083 0.000 1.061 35 K CA 0.762 57.010 56.287 -0.066 0.000 1.095 35 K CB -0.891 31.597 32.500 -0.019 0.000 1.448 35 K HN 0.461 nan 8.250 nan 0.000 0.483 36 E N 2.283 122.396 120.200 -0.145 0.000 2.278 36 E HA 0.275 4.627 4.350 0.003 0.000 0.272 36 E C -1.200 175.271 176.600 -0.216 0.000 0.890 36 E CA -1.123 55.190 56.400 -0.147 0.000 0.770 36 E CB 1.011 30.634 29.700 -0.128 0.000 1.212 36 E HN 0.144 nan 8.360 nan 0.000 0.415 37 K N 3.330 123.625 120.400 -0.175 0.000 2.430 37 K HA 0.099 4.421 4.320 0.003 0.000 0.280 37 K C -0.119 176.331 176.600 -0.249 0.000 1.063 37 K CA 0.226 56.401 56.287 -0.186 0.000 1.071 37 K CB 0.265 32.692 32.500 -0.121 0.000 0.899 37 K HN 0.530 nan 8.250 nan 0.000 0.473 38 I N 4.401 124.779 120.570 -0.321 0.000 2.452 38 I HA -0.064 4.109 4.170 0.003 0.000 0.287 38 I C 0.367 176.337 176.117 -0.245 0.000 1.079 38 I CA -0.322 60.739 61.300 -0.397 0.000 1.387 38 I CB 0.260 37.981 38.000 -0.464 0.000 1.404 38 I HN 0.720 nan 8.210 nan 0.000 0.522 39 N N 5.524 124.084 118.700 -0.233 0.000 2.459 39 N HA 0.191 4.933 4.740 0.003 0.000 0.288 39 N C 0.473 175.947 175.510 -0.060 0.000 1.186 39 N CA -0.862 52.116 53.050 -0.121 0.000 0.917 39 N CB 1.077 39.501 38.487 -0.104 0.000 1.219 39 N HN 0.417 nan 8.380 nan 0.000 0.525 40 L N 0.656 121.871 121.223 -0.013 0.000 2.127 40 L HA -0.087 4.255 4.340 0.003 0.000 0.211 40 L C 1.402 178.306 176.870 0.058 0.000 1.089 40 L CA 1.897 56.756 54.840 0.032 0.000 0.757 40 L CB -0.970 41.114 42.059 0.041 0.000 0.899 40 L HN 0.711 nan 8.230 nan 0.000 0.434 41 S N -1.036 114.696 115.700 0.053 0.000 2.414 41 S HA -0.044 4.428 4.470 0.003 0.000 0.227 41 S C 1.845 176.582 174.600 0.228 0.000 1.022 41 S CA 1.314 59.593 58.200 0.131 0.000 0.958 41 S CB -0.263 63.016 63.200 0.132 0.000 0.797 41 S HN 0.449 nan 8.310 nan 0.000 0.493 42 M N 1.028 120.672 119.600 0.073 0.000 2.086 42 M HA -0.097 4.385 4.480 0.003 0.000 0.261 42 M C 2.162 178.623 176.300 0.268 0.000 1.067 42 M CA 1.346 56.667 55.300 0.035 0.000 1.116 42 M CB -0.669 31.718 32.600 -0.355 0.000 1.348 42 M HN 0.149 nan 8.290 nan 0.000 0.407 43 V N 0.074 120.119 119.914 0.219 0.000 2.261 43 V HA -0.305 3.817 4.120 0.003 0.000 0.246 43 V C 2.365 178.630 176.094 0.284 0.000 1.047 43 V CA 2.196 64.696 62.300 0.333 0.000 1.015 43 V CB -0.849 31.089 31.823 0.192 0.000 0.642 43 V HN 0.470 nan 8.190 nan 0.000 0.446 44 R N -0.814 119.802 120.500 0.194 0.000 2.122 44 R HA -0.238 4.104 4.340 0.003 0.000 0.236 44 R C 2.455 178.823 176.300 0.113 0.000 1.129 44 R CA 2.322 58.505 56.100 0.138 0.000 0.925 44 R CB -0.600 29.720 30.300 0.034 0.000 0.850 44 R HN 0.612 nan 8.270 nan 0.000 0.431 45 H N 0.103 119.232 119.070 0.098 0.000 2.321 45 H HA -0.207 4.352 4.556 0.004 0.000 0.295 45 H C 2.160 177.568 175.328 0.133 0.000 1.102 45 H CA 1.974 58.070 56.048 0.081 0.000 1.266 45 H CB -0.291 29.511 29.762 0.067 0.000 1.363 45 H HN 0.212 nan 8.280 nan 0.000 0.492 46 L N 1.126 122.542 121.223 0.322 0.000 2.012 46 L HA -0.154 4.188 4.340 0.003 0.000 0.210 46 L C 2.509 179.491 176.870 0.186 0.000 1.073 46 L CA 1.353 56.329 54.840 0.226 0.000 0.748 46 L CB -0.827 41.343 42.059 0.185 0.000 0.891 46 L HN 0.199 nan 8.230 nan 0.000 0.431 47 I N -1.474 119.230 120.570 0.224 0.000 2.315 47 I HA -0.288 3.884 4.170 0.003 0.000 0.248 47 I C 2.200 178.484 176.117 0.279 0.000 1.117 47 I CA 0.989 62.441 61.300 0.254 0.000 1.404 47 I CB -0.212 37.995 38.000 0.344 0.000 1.071 47 I HN 0.250 nan 8.210 nan 0.000 0.419 48 L N 0.424 121.805 121.223 0.263 0.000 2.179 48 L HA -0.083 4.260 4.340 0.003 0.000 0.208 48 L C 2.087 179.113 176.870 0.259 0.000 1.096 48 L CA 1.173 56.199 54.840 0.308 0.000 0.779 48 L CB -0.691 41.520 42.059 0.253 0.000 0.922 48 L HN 0.207 nan 8.230 nan 0.000 0.443 49 N N -1.381 117.440 118.700 0.202 0.000 2.381 49 N HA -0.136 4.606 4.740 0.003 0.000 0.182 49 N C 2.040 177.663 175.510 0.188 0.000 1.025 49 N CA 1.272 54.431 53.050 0.181 0.000 0.888 49 N CB 0.008 38.595 38.487 0.168 0.000 0.965 49 N HN 0.247 nan 8.380 nan 0.000 0.438 50 S N 0.234 116.033 115.700 0.166 0.000 2.439 50 S HA 0.173 4.645 4.470 0.003 0.000 0.224 50 S C 1.947 176.600 174.600 0.089 0.000 1.029 50 S CA -0.059 58.207 58.200 0.109 0.000 0.946 50 S CB 0.082 63.304 63.200 0.037 0.000 0.797 50 S HN 0.118 nan 8.310 nan 0.000 0.504 51 I N 1.743 122.393 120.570 0.133 0.000 2.202 51 I HA -0.140 4.032 4.170 0.003 0.000 0.242 51 I C 2.677 178.777 176.117 -0.028 0.000 1.091 51 I CA 1.305 62.657 61.300 0.086 0.000 1.368 51 I CB -0.305 37.832 38.000 0.228 0.000 1.058 51 I HN 0.289 nan 8.210 nan 0.000 0.410 52 K N 0.780 121.134 120.400 -0.076 0.000 2.001 52 K HA -0.276 4.046 4.320 0.003 0.000 0.214 52 K C 2.359 178.939 176.600 -0.034 0.000 1.050 52 K CA 2.050 58.170 56.287 -0.279 0.000 0.934 52 K CB -0.452 31.942 32.500 -0.175 0.000 0.718 52 K HN 0.108 nan 8.250 nan 0.000 0.443 53 F N 3.039 122.933 119.950 -0.093 0.000 2.027 53 F HA -0.319 4.209 4.527 0.003 0.000 0.297 53 F C 2.057 177.812 175.800 -0.075 0.000 1.129 53 F CA 1.954 59.919 58.000 -0.058 0.000 1.195 53 F CB -1.099 37.889 39.000 -0.020 0.000 0.960 53 F HN 0.206 nan 8.300 nan 0.000 0.485 54 N N 0.507 119.338 118.700 0.218 0.000 2.043 54 N HA -0.172 4.570 4.740 0.003 0.000 0.193 54 N C 2.061 177.572 175.510 0.002 0.000 1.037 54 N CA 2.023 55.087 53.050 0.024 0.000 0.851 54 N CB -0.754 37.683 38.487 -0.084 0.000 1.027 54 N HN 0.261 nan 8.380 nan 0.000 0.422 55 V N 2.514 122.409 119.914 -0.033 0.000 2.324 55 V HA -0.245 3.877 4.120 0.003 0.000 0.250 55 V C 2.606 178.696 176.094 -0.007 0.000 1.060 55 V CA 1.525 63.802 62.300 -0.039 0.000 1.042 55 V CB -0.524 31.256 31.823 -0.073 0.000 0.650 55 V HN 0.349 nan 8.190 nan 0.000 0.450 56 K N 0.577 120.972 120.400 -0.008 0.000 1.991 56 K HA -0.292 4.031 4.320 0.003 0.000 0.212 56 K C 2.266 178.864 176.600 -0.003 0.000 1.049 56 K CA 2.314 58.598 56.287 -0.005 0.000 0.932 56 K CB -0.291 32.197 32.500 -0.020 0.000 0.717 56 K HN 0.328 nan 8.250 nan 0.000 0.441 57 K N 0.349 120.742 120.400 -0.012 0.000 2.059 57 K HA -0.153 4.169 4.320 0.003 0.000 0.212 57 K C 1.927 178.496 176.600 -0.051 0.000 1.050 57 K CA 1.872 58.096 56.287 -0.104 0.000 0.927 57 K CB -0.524 31.815 32.500 -0.269 0.000 0.714 57 K HN 0.297 nan 8.250 nan 0.000 0.447 58 A N 0.462 123.272 122.820 -0.017 0.000 1.855 58 A HA -0.163 4.159 4.320 0.003 0.000 0.215 58 A C 2.000 179.680 177.584 0.160 0.000 1.191 58 A CA 1.864 53.949 52.037 0.080 0.000 0.613 58 A CB -0.448 18.573 19.000 0.036 0.000 0.829 58 A HN 0.315 nan 8.150 nan 0.000 0.442 59 K N -0.391 120.065 120.400 0.093 0.000 2.097 59 K HA -0.084 4.238 4.320 0.003 0.000 0.205 59 K C 1.488 178.121 176.600 0.055 0.000 1.050 59 K CA 1.545 57.882 56.287 0.083 0.000 0.938 59 K CB -0.291 32.254 32.500 0.075 0.000 0.718 59 K HN 0.663 nan 8.250 nan 0.000 0.442 60 T N -1.135 113.443 114.554 0.040 0.000 3.473 60 T HA 0.157 4.509 4.350 0.003 0.000 0.247 60 T C 0.993 175.713 174.700 0.034 0.000 1.010 60 T CA 0.174 62.289 62.100 0.024 0.000 0.940 60 T CB -0.173 68.700 68.868 0.008 0.000 1.068 60 T HN 0.073 nan 8.240 nan 0.000 0.604 61 L N -1.124 120.133 121.223 0.056 0.000 3.327 61 L HA 0.455 4.797 4.340 0.003 0.000 0.299 61 L C 1.764 178.544 176.870 -0.150 0.000 1.201 61 L CA 0.272 55.147 54.840 0.058 0.000 1.059 61 L CB 0.626 42.844 42.059 0.265 0.000 1.488 61 L HN 0.555 nan 8.230 nan 0.000 0.609 62 G N -0.690 108.001 108.800 -0.182 0.000 2.336 62 G HA2 -0.226 3.736 3.960 0.003 0.000 0.194 62 G HA3 -0.226 3.736 3.960 0.003 0.000 0.194 62 G C -0.272 174.426 174.900 -0.337 0.000 0.999 62 G CA -0.572 44.331 45.100 -0.328 0.000 0.669 62 G HN 0.097 nan 8.290 nan 0.000 0.482 63 Y N 1.895 122.216 120.300 0.036 0.000 2.350 63 Y HA 0.521 5.072 4.550 0.003 0.000 0.340 63 Y C 1.608 177.532 175.900 0.041 0.000 1.006 63 Y CA 0.456 58.580 58.100 0.040 0.000 1.166 63 Y CB 1.805 40.288 38.460 0.038 0.000 1.168 63 Y HN 0.215 nan 8.280 nan 0.000 0.502 64 T N -1.582 113.071 114.554 0.165 0.000 3.010 64 T HA 0.154 4.506 4.350 0.003 0.000 0.252 64 T C 0.297 175.076 174.700 0.131 0.000 0.963 64 T CA -0.401 61.773 62.100 0.123 0.000 0.952 64 T CB -0.012 68.901 68.868 0.076 0.000 1.182 64 T HN 0.308 nan 8.240 nan 0.000 0.495 65 K N 1.397 121.870 120.400 0.121 0.000 2.284 65 K HA 0.544 4.866 4.320 0.003 0.000 0.287 65 K C -1.166 175.521 176.600 0.144 0.000 1.081 65 K CA -0.650 55.709 56.287 0.121 0.000 0.910 65 K CB 0.078 32.626 32.500 0.079 0.000 1.088 65 K HN 0.227 nan 8.250 nan 0.000 0.478 66 I N 4.274 124.947 120.570 0.172 0.000 2.440 66 I HA 0.222 4.394 4.170 0.003 0.000 0.294 66 I C -0.702 175.485 176.117 0.117 0.000 0.995 66 I CA -0.453 60.915 61.300 0.113 0.000 1.306 66 I CB 1.839 39.872 38.000 0.056 0.000 1.407 66 I HN 0.266 nan 8.210 nan 0.000 0.501 67 V N 6.720 126.667 119.914 0.056 0.000 2.638 67 V HA 0.446 4.568 4.120 0.003 0.000 0.306 67 V C -0.414 175.684 176.094 0.005 0.000 1.052 67 V CA -0.758 61.583 62.300 0.069 0.000 0.885 67 V CB 1.889 33.790 31.823 0.131 0.000 0.999 67 V HN 0.389 nan 8.190 nan 0.000 0.424 68 L N 3.674 124.887 121.223 -0.016 0.000 2.280 68 L HA 0.537 4.879 4.340 0.003 0.000 0.287 68 L C -0.703 176.172 176.870 0.008 0.000 1.023 68 L CA -0.252 54.565 54.840 -0.037 0.000 0.819 68 L CB 1.411 43.351 42.059 -0.198 0.000 1.212 68 L HN 0.607 nan 8.230 nan 0.000 0.420 69 C N 4.941 124.286 119.300 0.074 0.000 2.303 69 C HA 0.640 5.102 4.460 0.003 0.000 0.326 69 C C 0.296 175.329 174.990 0.072 0.000 1.285 69 C CA -0.737 58.323 59.018 0.069 0.000 1.675 69 C CB 0.288 28.048 27.740 0.034 0.000 2.289 69 C HN 0.514 nan 8.230 nan 0.000 0.512 70 I N 2.113 122.681 120.570 -0.003 0.000 2.740 70 I HA 0.332 4.504 4.170 0.003 0.000 0.303 70 I C -0.340 175.785 176.117 0.014 0.000 1.044 70 I CA -0.188 61.167 61.300 0.092 0.000 1.064 70 I CB 1.767 39.816 38.000 0.083 0.000 1.249 70 I HN 0.572 nan 8.210 nan 0.000 0.433 71 D N 3.977 124.438 120.400 0.102 0.000 2.308 71 D HA 0.143 4.785 4.640 0.003 0.000 0.251 71 D C -0.208 176.188 176.300 0.160 0.000 1.127 71 D CA 0.266 54.347 54.000 0.135 0.000 0.876 71 D CB 1.220 42.146 40.800 0.210 0.000 1.176 71 D HN 0.314 nan 8.370 nan 0.000 0.446 72 N N 1.171 119.995 118.700 0.206 0.000 2.573 72 N HA 0.294 5.037 4.740 0.003 0.000 0.262 72 N C -0.686 174.917 175.510 0.155 0.000 1.029 72 N CA -0.401 52.739 53.050 0.150 0.000 0.882 72 N CB 1.568 40.105 38.487 0.085 0.000 1.204 72 N HN 0.327 nan 8.380 nan 0.000 0.519 73 A N 3.316 126.116 122.820 -0.033 0.000 2.430 73 A HA 0.142 4.464 4.320 0.003 0.000 0.243 73 A C 1.692 179.149 177.584 -0.212 0.000 1.254 73 A CA -0.048 51.767 52.037 -0.370 0.000 0.914 73 A CB 0.104 18.615 19.000 -0.815 0.000 0.998 73 A HN 0.639 nan 8.150 nan 0.000 0.515 74 K N 0.387 120.734 120.400 -0.088 0.000 2.071 74 K HA -0.190 4.132 4.320 0.003 0.000 0.217 74 K C 1.142 177.707 176.600 -0.059 0.000 1.054 74 K CA 2.080 58.333 56.287 -0.057 0.000 0.937 74 K CB -0.206 32.284 32.500 -0.017 0.000 0.719 74 K HN 0.408 nan 8.250 nan 0.000 0.454 75 S N -0.278 115.398 115.700 -0.039 0.000 2.582 75 S HA 0.247 4.719 4.470 0.003 0.000 0.234 75 S C -0.021 174.571 174.600 -0.014 0.000 0.961 75 S CA 0.136 58.325 58.200 -0.017 0.000 0.953 75 S CB 0.991 64.196 63.200 0.009 0.000 0.800 75 S HN 0.597 nan 8.310 nan 0.000 0.471 76 G N 1.382 110.134 108.800 -0.080 0.000 3.019 76 G HA2 -0.177 3.785 3.960 0.003 0.000 0.686 76 G HA3 -0.177 3.785 3.960 0.003 0.000 0.686 76 G C -0.764 174.142 174.900 0.012 0.000 1.056 76 G CA -1.130 43.910 45.100 -0.099 0.000 0.774 76 G HN 0.172 nan 8.290 nan 0.000 0.583 77 Y N 2.117 122.463 120.300 0.077 0.000 2.511 77 Y HA 0.244 4.796 4.550 0.003 0.000 0.347 77 Y C 2.183 178.158 175.900 0.125 0.000 1.257 77 Y CA 0.013 58.169 58.100 0.093 0.000 1.469 77 Y CB 0.364 38.837 38.460 0.022 0.000 1.353 77 Y HN 0.757 nan 8.280 nan 0.000 0.617 78 W N 1.956 123.436 121.300 0.300 0.000 2.388 78 W HA -0.081 4.582 4.660 0.004 0.000 0.294 78 W C 1.239 177.829 176.519 0.119 0.000 1.212 78 W CA 1.056 58.508 57.345 0.179 0.000 1.271 78 W CB -0.628 28.922 29.460 0.150 0.000 1.126 78 W HN 0.557 nan 8.180 nan 0.000 0.535 79 R N 0.868 120.915 120.500 -0.754 0.000 2.081 79 R HA -0.152 4.190 4.340 0.003 0.000 0.235 79 R C 2.492 178.596 176.300 -0.326 0.000 1.131 79 R CA 2.030 57.607 56.100 -0.872 0.000 0.960 79 R CB -0.494 28.909 30.300 -1.494 0.000 0.856 79 R HN 0.107 nan 8.270 nan 0.000 0.436 80 R N 0.689 121.158 120.500 -0.052 0.000 2.235 80 R HA -0.098 4.244 4.340 0.003 0.000 0.213 80 R C 1.040 177.366 176.300 0.044 0.000 1.059 80 R CA 1.318 57.440 56.100 0.037 0.000 0.997 80 R CB 0.098 30.482 30.300 0.140 0.000 0.884 80 R HN 0.132 nan 8.270 nan 0.000 0.462 81 D N -0.412 120.058 120.400 0.116 0.000 2.149 81 D HA -0.148 4.494 4.640 0.003 0.000 0.201 81 D C 1.314 177.724 176.300 0.182 0.000 0.972 81 D CA 0.876 54.967 54.000 0.152 0.000 0.835 81 D CB -0.160 40.766 40.800 0.210 0.000 0.966 81 D HN 0.219 nan 8.370 nan 0.000 0.476 82 F N 1.060 121.023 119.950 0.020 0.000 2.206 82 F HA 0.192 4.721 4.527 0.003 0.000 0.298 82 F C 0.235 176.000 175.800 -0.059 0.000 1.090 82 F CA 0.637 58.639 58.000 0.003 0.000 1.323 82 F CB 0.250 39.252 39.000 0.002 0.000 1.028 82 F HN -0.148 nan 8.300 nan 0.000 0.492 83 A N -0.369 122.274 122.820 -0.294 0.000 2.530 83 A HA 0.355 4.677 4.320 0.003 0.000 0.279 83 A C -0.163 177.110 177.584 -0.519 0.000 1.109 83 A CA -0.358 51.335 52.037 -0.573 0.000 0.763 83 A CB -0.928 17.530 19.000 -0.903 0.000 1.257 83 A HN 0.487 nan 8.150 nan 0.000 0.424 84 Y N 1.773 121.869 120.300 -0.341 0.000 2.403 84 Y HA -0.233 4.319 4.550 0.004 0.000 0.291 84 Y C 1.430 177.150 175.900 -0.301 0.000 1.143 84 Y CA 2.002 59.958 58.100 -0.240 0.000 1.257 84 Y CB -0.837 37.530 38.460 -0.155 0.000 0.984 84 Y HN 0.756 nan 8.280 nan 0.000 0.550 85 Y N -1.734 117.827 120.300 -1.231 0.000 2.516 85 Y HA 0.036 4.588 4.550 0.003 0.000 0.291 85 Y C 0.724 176.404 175.900 -0.367 0.000 1.131 85 Y CA -1.296 56.193 58.100 -1.018 0.000 1.281 85 Y CB -1.585 36.372 38.460 -0.839 0.000 1.013 85 Y HN 0.115 nan 8.280 nan 0.000 0.554 86 Y N 4.709 124.573 120.300 -0.727 0.000 2.804 86 Y HA 0.015 4.567 4.550 0.004 0.000 0.338 86 Y C 0.897 176.708 175.900 -0.148 0.000 1.252 86 Y CA -0.155 57.723 58.100 -0.369 0.000 1.576 86 Y CB -0.076 38.147 38.460 -0.395 0.000 1.223 86 Y HN 0.384 nan 8.280 nan 0.000 0.536 87 K N 3.183 123.281 120.400 -0.503 0.000 3.048 87 K HA -0.374 3.948 4.320 0.003 0.000 0.274 87 K C 1.303 177.790 176.600 -0.189 0.000 1.098 87 K CA 1.280 57.317 56.287 -0.418 0.000 0.807 87 K CB -0.792 31.378 32.500 -0.548 0.000 1.217 87 K HN 0.772 nan 8.250 nan 0.000 0.477 88 K N 1.462 121.784 120.400 -0.129 0.000 2.167 88 K HA -0.046 4.276 4.320 0.003 0.000 0.203 88 K C -0.046 176.560 176.600 0.011 0.000 1.052 88 K CA 0.631 56.868 56.287 -0.084 0.000 0.956 88 K CB 0.089 32.465 32.500 -0.207 0.000 0.735 88 K HN 0.301 nan 8.250 nan 0.000 0.451 89 N N 1.381 120.106 118.700 0.041 0.000 2.470 89 N HA -0.216 4.526 4.740 0.003 0.000 0.292 89 N C -0.753 174.809 175.510 0.087 0.000 1.531 89 N CA 0.908 53.978 53.050 0.034 0.000 0.780 89 N CB -0.292 38.162 38.487 -0.056 0.000 0.975 89 N HN 0.383 nan 8.380 nan 0.000 0.466 98 T N -1.902 112.806 114.554 0.256 0.000 4.344 98 T HA 0.047 4.399 4.350 0.003 0.000 0.288 98 T C -0.164 174.619 174.700 0.138 0.000 0.956 98 T CA -0.293 61.898 62.100 0.151 0.000 0.621 98 T CB -1.170 67.768 68.868 0.116 0.000 1.042 98 T HN 0.819 nan 8.240 nan 0.000 0.792 99 W N 3.638 124.905 121.300 -0.056 0.000 2.218 99 W HA 0.599 5.261 4.660 0.003 0.000 0.326 99 W C -0.076 176.274 176.519 -0.282 0.000 1.276 99 W CA -0.155 57.042 57.345 -0.247 0.000 1.210 99 W CB 1.014 30.189 29.460 -0.474 0.000 1.143 99 W HN 0.116 nan 8.180 nan 0.000 0.563 100 D N 5.026 124.909 120.400 -0.862 0.000 2.671 100 D HA -0.026 4.616 4.640 0.003 0.000 0.228 100 D C 0.826 176.798 176.300 -0.548 0.000 1.102 100 D CA 0.070 53.735 54.000 -0.559 0.000 1.044 100 D CB -0.496 40.008 40.800 -0.494 0.000 1.113 100 D HN 0.477 nan 8.370 nan 0.000 0.480 101 W N 1.044 122.316 121.300 -0.047 0.000 2.302 101 W HA -0.239 4.423 4.660 0.004 0.000 0.320 101 W C 2.289 178.832 176.519 0.040 0.000 1.241 101 W CA 1.112 58.517 57.345 0.099 0.000 1.264 101 W CB -0.163 29.470 29.460 0.287 0.000 1.154 101 W HN 0.303 nan 8.180 nan 0.000 0.483 102 E N 0.043 120.468 120.200 0.375 0.000 2.153 102 E HA -0.094 4.258 4.350 0.003 0.000 0.194 102 E C 2.311 179.024 176.600 0.189 0.000 0.988 102 E CA 1.791 58.391 56.400 0.334 0.000 0.811 102 E CB -0.823 29.017 29.700 0.233 0.000 0.746 102 E HN 0.144 nan 8.360 nan 0.000 0.466 103 G N -0.705 108.118 108.800 0.037 0.000 2.394 103 G HA2 -0.286 3.676 3.960 0.003 0.000 0.214 103 G HA3 -0.286 3.676 3.960 0.003 0.000 0.214 103 G C 1.580 176.469 174.900 -0.019 0.000 1.176 103 G CA 0.743 45.821 45.100 -0.038 0.000 0.786 103 G HN 0.433 nan 8.290 nan 0.000 0.533 104 Y N 0.681 120.855 120.300 -0.210 0.000 2.181 104 Y HA -0.063 4.489 4.550 0.004 0.000 0.288 104 Y C 2.341 178.289 175.900 0.079 0.000 1.146 104 Y CA 1.440 59.456 58.100 -0.140 0.000 1.164 104 Y CB -0.263 38.025 38.460 -0.287 0.000 0.982 104 Y HN 0.130 nan 8.280 nan 0.000 0.515 105 F N 0.863 120.940 119.950 0.212 0.000 2.084 105 F HA -0.107 4.423 4.527 0.004 0.000 0.296 105 F C 2.618 178.606 175.800 0.313 0.000 1.111 105 F CA 1.842 59.983 58.000 0.235 0.000 1.224 105 F CB -1.146 38.112 39.000 0.430 0.000 0.991 105 F HN 0.143 nan 8.300 nan 0.000 0.471 106 E N -0.174 120.247 120.200 0.369 0.000 2.077 106 E HA -0.177 4.175 4.350 0.003 0.000 0.193 106 E C 2.336 179.057 176.600 0.201 0.000 0.989 106 E CA 1.571 58.096 56.400 0.210 0.000 0.800 106 E CB -0.138 29.622 29.700 0.099 0.000 0.746 106 E HN 0.195 nan 8.360 nan 0.000 0.452 107 S N -0.070 115.702 115.700 0.119 0.000 2.359 107 S HA -0.204 4.268 4.470 0.003 0.000 0.224 107 S C 2.091 176.734 174.600 0.073 0.000 1.035 107 S CA 1.466 59.706 58.200 0.068 0.000 1.018 107 S CB -0.336 62.870 63.200 0.011 0.000 0.876 107 S HN 0.523 nan 8.310 nan 0.000 0.448 108 S N 1.167 116.857 115.700 -0.016 0.000 2.406 108 S HA -0.082 4.390 4.470 0.003 0.000 0.228 108 S C 1.588 176.215 174.600 0.044 0.000 1.020 108 S CA 0.669 58.838 58.200 -0.052 0.000 0.965 108 S CB -0.805 62.201 63.200 -0.324 0.000 0.798 108 S HN 0.622 nan 8.310 nan 0.000 0.488 109 H N 2.447 121.575 119.070 0.097 0.000 2.289 109 H HA -0.047 4.511 4.556 0.003 0.000 0.296 109 H C 2.146 177.528 175.328 0.090 0.000 1.091 109 H CA 1.709 57.817 56.048 0.101 0.000 1.274 109 H CB -0.298 29.515 29.762 0.085 0.000 1.364 109 H HN 0.462 nan 8.280 nan 0.000 0.490 110 K N 0.577 121.115 120.400 0.230 0.000 2.015 110 K HA -0.135 4.187 4.320 0.003 0.000 0.216 110 K C 2.397 179.094 176.600 0.161 0.000 1.052 110 K CA 1.597 57.983 56.287 0.165 0.000 0.937 110 K CB -0.532 32.053 32.500 0.142 0.000 0.719 110 K HN 0.052 nan 8.250 nan 0.000 0.446 111 V N 2.327 122.344 119.914 0.172 0.000 2.324 111 V HA -0.278 3.844 4.120 0.003 0.000 0.250 111 V C 2.422 178.608 176.094 0.153 0.000 1.060 111 V CA 1.491 63.913 62.300 0.203 0.000 1.042 111 V CB -0.514 31.444 31.823 0.225 0.000 0.650 111 V HN 0.263 nan 8.190 nan 0.000 0.450 112 I N 0.330 120.970 120.570 0.117 0.000 2.091 112 I HA -0.266 3.906 4.170 0.003 0.000 0.239 112 I C 2.411 178.539 176.117 0.018 0.000 1.061 112 I CA 1.936 63.257 61.300 0.036 0.000 1.317 112 I CB -1.407 36.610 38.000 0.028 0.000 1.031 112 I HN 0.383 nan 8.210 nan 0.000 0.401 113 D N 0.669 121.095 120.400 0.043 0.000 2.203 113 D HA -0.218 4.424 4.640 0.003 0.000 0.199 113 D C 2.045 178.288 176.300 -0.095 0.000 0.997 113 D CA 1.305 55.304 54.000 -0.002 0.000 0.863 113 D CB -0.105 40.714 40.800 0.032 0.000 0.928 113 D HN 0.566 nan 8.370 nan 0.000 0.458 114 E N 0.024 120.198 120.200 -0.042 0.000 2.158 114 E HA -0.038 4.314 4.350 0.003 0.000 0.191 114 E C 2.420 178.848 176.600 -0.287 0.000 0.982 114 E CA 0.219 56.536 56.400 -0.139 0.000 0.823 114 E CB 0.019 29.795 29.700 0.127 0.000 0.766 114 E HN 0.287 nan 8.360 nan 0.000 0.468 115 L N 1.284 122.441 121.223 -0.110 0.000 2.072 115 L HA -0.144 4.198 4.340 0.003 0.000 0.205 115 L C 2.383 179.211 176.870 -0.070 0.000 1.079 115 L CA 1.035 55.845 54.840 -0.051 0.000 0.752 115 L CB -0.380 41.693 42.059 0.023 0.000 0.906 115 L HN 0.002 nan 8.230 nan 0.000 0.436 116 K N 0.488 120.850 120.400 -0.063 0.000 2.063 116 K HA -0.157 4.165 4.320 0.003 0.000 0.208 116 K C 2.221 178.733 176.600 -0.147 0.000 1.048 116 K CA 1.538 57.827 56.287 0.003 0.000 0.928 116 K CB -0.414 32.103 32.500 0.027 0.000 0.713 116 K HN 0.305 nan 8.250 nan 0.000 0.442 117 A N 1.067 123.667 122.820 -0.366 0.000 1.832 117 A HA -0.146 4.176 4.320 0.003 0.000 0.214 117 A C 1.606 178.799 177.584 -0.651 0.000 1.200 117 A CA 1.404 53.016 52.037 -0.707 0.000 0.610 117 A CB -0.649 17.539 19.000 -1.354 0.000 0.842 117 A HN 0.357 nan 8.150 nan 0.000 0.444 118 Y N -1.812 118.331 120.300 -0.261 0.000 2.467 118 Y HA 0.412 4.964 4.550 0.003 0.000 0.250 118 Y C 0.562 176.313 175.900 -0.248 0.000 1.155 118 Y CA -0.448 57.481 58.100 -0.286 0.000 1.249 118 Y CB 0.136 38.336 38.460 -0.433 0.000 1.146 118 Y HN 0.078 nan 8.280 nan 0.000 0.524 119 M N 1.082 120.600 119.600 -0.135 0.000 2.724 119 M HA 0.368 4.850 4.480 0.003 0.000 0.310 119 M C -2.198 173.906 176.300 -0.327 0.000 1.217 119 M CA -2.464 52.707 55.300 -0.215 0.000 0.894 119 M CB 1.070 33.598 32.600 -0.120 0.000 1.719 119 M HN -0.248 nan 8.290 nan 0.000 0.479 120 P HA 0.147 nan 4.420 nan 0.000 0.253 120 P C -1.288 175.809 177.300 -0.337 0.000 1.508 120 P CA 0.410 63.249 63.100 -0.435 0.000 0.883 120 P CB -0.448 31.049 31.700 -0.339 0.000 1.519 121 Y N -0.328 120.024 120.300 0.086 0.000 2.446 121 Y HA 0.374 4.926 4.550 0.004 0.000 0.345 121 Y C 1.079 176.941 175.900 -0.062 0.000 0.984 121 Y CA -2.174 55.947 58.100 0.034 0.000 1.058 121 Y CB 1.082 39.563 38.460 0.035 0.000 1.220 121 Y HN -0.213 nan 8.280 nan 0.000 0.455 122 I N 3.680 124.242 120.570 -0.013 0.000 2.517 122 I HA 0.094 4.266 4.170 0.003 0.000 0.285 122 I C -0.423 175.455 176.117 -0.399 0.000 1.106 122 I CA -0.332 60.654 61.300 -0.523 0.000 1.402 122 I CB 0.333 38.113 38.000 -0.367 0.000 1.399 122 I HN 0.262 nan 8.210 nan 0.000 0.535 123 V N 8.006 127.558 119.914 -0.604 0.000 2.288 123 V HA 0.189 4.311 4.120 0.003 0.000 0.266 123 V C 0.528 176.612 176.094 -0.017 0.000 1.048 123 V CA -0.544 61.663 62.300 -0.155 0.000 0.842 123 V CB 0.810 32.629 31.823 -0.006 0.000 1.064 123 V HN 0.591 nan 8.190 nan 0.000 0.472 124 M N 4.304 123.933 119.600 0.049 0.000 2.350 124 M HA 0.299 4.781 4.480 0.003 0.000 0.338 124 M C -0.292 176.124 176.300 0.194 0.000 1.559 124 M CA 0.306 55.680 55.300 0.124 0.000 1.217 124 M CB -0.297 32.473 32.600 0.282 0.000 1.808 124 M HN 0.663 nan 8.290 nan 0.000 0.458 125 D N 4.760 125.158 120.400 -0.002 0.000 2.602 125 D HA 0.545 5.187 4.640 0.003 0.000 0.245 125 D C -1.590 174.653 176.300 -0.095 0.000 1.325 125 D CA -0.250 53.782 54.000 0.054 0.000 0.952 125 D CB 0.992 41.833 40.800 0.068 0.000 1.317 125 D HN 0.557 nan 8.370 nan 0.000 0.577 126 I N 2.759 123.309 120.570 -0.034 0.000 2.500 126 I HA 0.186 4.358 4.170 0.003 0.000 0.286 126 I C -0.670 175.340 176.117 -0.178 0.000 1.063 126 I CA -1.043 60.138 61.300 -0.199 0.000 1.062 126 I CB 1.922 39.688 38.000 -0.389 0.000 1.223 126 I HN 0.330 nan 8.210 nan 0.000 0.435 127 D N 7.751 128.075 120.400 -0.127 0.000 2.451 127 D HA 0.050 4.692 4.640 0.003 0.000 0.254 127 D C 0.502 176.738 176.300 -0.106 0.000 1.204 127 D CA 1.187 55.148 54.000 -0.064 0.000 0.896 127 D CB 0.504 41.283 40.800 -0.035 0.000 1.136 127 D HN 0.631 nan 8.370 nan 0.000 0.499 128 K N 1.511 121.942 120.400 0.052 0.000 3.510 128 K HA -0.132 4.190 4.320 0.003 0.000 0.232 128 K C -0.703 176.255 176.600 0.596 0.000 0.964 128 K CA -0.006 56.417 56.287 0.227 0.000 1.023 128 K CB -0.893 31.695 32.500 0.147 0.000 1.410 128 K HN 0.372 nan 8.250 nan 0.000 0.663 129 Y N 2.118 122.634 120.300 0.360 0.000 2.419 129 Y HA 0.479 5.030 4.550 0.003 0.000 0.328 129 Y C 0.764 176.773 175.900 0.182 0.000 1.162 129 Y CA -1.193 57.130 58.100 0.373 0.000 1.174 129 Y CB 0.740 39.410 38.460 0.350 0.000 1.228 129 Y HN -0.031 nan 8.280 nan 0.000 0.473 130 E N 0.101 120.406 120.200 0.175 0.000 2.267 130 E HA 0.538 4.890 4.350 0.003 0.000 0.258 130 E C 0.445 176.941 176.600 -0.172 0.000 1.074 130 E CA -0.328 56.002 56.400 -0.117 0.000 0.915 130 E CB 1.256 30.779 29.700 -0.295 0.000 1.186 130 E HN 0.750 nan 8.360 nan 0.000 0.439 131 A N 1.375 124.108 122.820 -0.144 0.000 1.933 131 A HA -0.205 4.117 4.320 0.003 0.000 0.218 131 A C 1.622 179.179 177.584 -0.045 0.000 1.175 131 A CA 1.562 53.502 52.037 -0.162 0.000 0.628 131 A CB -0.568 18.425 19.000 -0.011 0.000 0.814 131 A HN 0.530 nan 8.150 nan 0.000 0.444 132 N N 0.863 119.598 118.700 0.059 0.000 2.205 132 N HA -0.135 4.607 4.740 0.003 0.000 0.186 132 N C 1.011 176.472 175.510 -0.081 0.000 1.015 132 N CA 1.613 54.738 53.050 0.126 0.000 0.862 132 N CB -0.340 38.195 38.487 0.081 0.000 0.986 132 N HN 0.497 nan 8.380 nan 0.000 0.429 133 D N -0.498 119.905 120.400 0.005 0.000 2.097 133 D HA -0.097 4.545 4.640 0.003 0.000 0.197 133 D C 1.709 178.053 176.300 0.074 0.000 0.984 133 D CA 1.099 55.138 54.000 0.065 0.000 0.826 133 D CB -0.481 40.451 40.800 0.220 0.000 0.973 133 D HN 0.363 nan 8.370 nan 0.000 0.460 134 H N 0.552 119.579 119.070 -0.071 0.000 2.290 134 H HA -0.009 4.549 4.556 0.004 0.000 0.298 134 H C 2.395 177.600 175.328 -0.205 0.000 1.087 134 H CA 0.651 56.630 56.048 -0.114 0.000 1.291 134 H CB -0.686 29.037 29.762 -0.066 0.000 1.369 134 H HN 0.155 nan 8.280 nan 0.000 0.492 135 I N 0.134 120.654 120.570 -0.083 0.000 2.142 135 I HA -0.283 3.889 4.170 0.003 0.000 0.240 135 I C 2.669 178.591 176.117 -0.325 0.000 1.078 135 I CA 1.134 62.272 61.300 -0.271 0.000 1.343 135 I CB -0.449 37.266 38.000 -0.475 0.000 1.046 135 I HN 0.257 nan 8.210 nan 0.000 0.405 136 A N 0.405 123.013 122.820 -0.354 0.000 1.883 136 A HA -0.183 4.139 4.320 0.003 0.000 0.217 136 A C 2.428 179.865 177.584 -0.245 0.000 1.186 136 A CA 2.090 53.904 52.037 -0.372 0.000 0.624 136 A CB -1.053 17.520 19.000 -0.712 0.000 0.822 136 A HN 0.257 nan 8.150 nan 0.000 0.444 137 V N -0.147 119.624 119.914 -0.238 0.000 2.307 137 V HA -0.214 3.908 4.120 0.003 0.000 0.245 137 V C 2.541 178.394 176.094 -0.400 0.000 1.045 137 V CA 1.910 64.050 62.300 -0.266 0.000 1.024 137 V CB -0.669 31.008 31.823 -0.245 0.000 0.651 137 V HN 0.558 nan 8.190 nan 0.000 0.449 138 L N -0.649 120.304 121.223 -0.450 0.000 2.217 138 L HA -0.092 4.250 4.340 0.003 0.000 0.211 138 L C 2.376 178.876 176.870 -0.616 0.000 1.107 138 L CA 0.696 55.119 54.840 -0.694 0.000 0.783 138 L CB -0.419 41.286 42.059 -0.590 0.000 0.919 138 L HN 0.194 nan 8.230 nan 0.000 0.442 139 V N -0.032 119.648 119.914 -0.389 0.000 2.453 139 V HA -0.274 3.848 4.120 0.003 0.000 0.247 139 V C 2.541 178.403 176.094 -0.386 0.000 1.048 139 V CA 1.619 63.748 62.300 -0.285 0.000 1.049 139 V CB -0.364 31.345 31.823 -0.191 0.000 0.672 139 V HN 0.410 nan 8.190 nan 0.000 0.457 140 K N 0.354 120.456 120.400 -0.497 0.000 2.063 140 K HA -0.275 4.047 4.320 0.003 0.000 0.208 140 K C 2.235 178.544 176.600 -0.487 0.000 1.048 140 K CA 2.050 57.917 56.287 -0.701 0.000 0.928 140 K CB -0.105 32.086 32.500 -0.515 0.000 0.713 140 K HN 0.386 nan 8.250 nan 0.000 0.442 141 K N -0.561 119.550 120.400 -0.481 0.000 2.025 141 K HA -0.115 4.207 4.320 0.003 0.000 0.207 141 K C 1.735 178.235 176.600 -0.168 0.000 1.049 141 K CA 1.537 57.572 56.287 -0.419 0.000 0.933 141 K CB -0.061 32.008 32.500 -0.719 0.000 0.714 141 K HN 0.030 nan 8.250 nan 0.000 0.438 142 F N 0.217 120.075 119.950 -0.154 0.000 2.317 142 F HA 0.153 4.682 4.527 0.003 0.000 0.293 142 F C 2.653 178.481 175.800 0.048 0.000 1.085 142 F CA 0.585 58.558 58.000 -0.046 0.000 1.390 142 F CB -1.081 37.762 39.000 -0.262 0.000 1.077 142 F HN 0.079 nan 8.300 nan 0.000 0.517 143 S N 0.491 116.263 115.700 0.120 0.000 2.387 143 S HA -0.161 4.311 4.470 0.003 0.000 0.230 143 S C 2.090 176.752 174.600 0.104 0.000 1.035 143 S CA 1.279 59.538 58.200 0.100 0.000 1.014 143 S CB -0.374 62.838 63.200 0.020 0.000 0.836 143 S HN 0.349 nan 8.310 nan 0.000 0.466 144 L N 0.504 121.754 121.223 0.045 0.000 2.179 144 L HA 0.095 4.437 4.340 0.003 0.000 0.208 144 L C 2.228 179.165 176.870 0.111 0.000 1.096 144 L CA 1.020 55.902 54.840 0.070 0.000 0.779 144 L CB -0.466 41.607 42.059 0.025 0.000 0.922 144 L HN 0.335 nan 8.230 nan 0.000 0.443 145 E N 0.027 120.338 120.200 0.185 0.000 2.512 145 E HA -0.002 4.350 4.350 0.003 0.000 0.195 145 E C 1.380 178.047 176.600 0.111 0.000 1.083 145 E CA 0.460 56.985 56.400 0.207 0.000 0.873 145 E CB 0.096 30.011 29.700 0.358 0.000 0.897 145 E HN 0.568 nan 8.360 nan 0.000 0.514 146 G N 0.995 109.851 108.800 0.093 0.000 2.232 146 G HA2 -0.231 3.731 3.960 0.003 0.000 0.226 146 G HA3 -0.231 3.731 3.960 0.003 0.000 0.226 146 G C 0.205 175.068 174.900 -0.061 0.000 0.996 146 G CA -0.124 44.968 45.100 -0.013 0.000 0.626 146 G HN 0.402 nan 8.290 nan 0.000 0.509 147 H N 0.918 120.009 119.070 0.035 0.000 2.745 147 H HA 0.416 4.974 4.556 0.003 0.000 0.373 147 H C 0.343 175.717 175.328 0.076 0.000 1.226 147 H CA 0.403 56.465 56.048 0.024 0.000 1.435 147 H CB 0.626 30.380 29.762 -0.014 0.000 1.461 147 H HN 0.227 nan 8.280 nan 0.000 0.616 148 K N 1.006 121.537 120.400 0.219 0.000 2.123 148 K HA 0.472 4.794 4.320 0.003 0.000 0.259 148 K C -0.666 176.141 176.600 0.346 0.000 0.960 148 K CA -0.579 55.844 56.287 0.227 0.000 0.872 148 K CB 1.380 33.964 32.500 0.140 0.000 1.079 148 K HN 0.283 nan 8.250 nan 0.000 0.440 149 I N 2.094 122.855 120.570 0.317 0.000 2.730 149 I HA 0.342 4.514 4.170 0.003 0.000 0.298 149 I C -1.439 174.645 176.117 -0.055 0.000 1.089 149 I CA -0.687 60.709 61.300 0.160 0.000 1.041 149 I CB 1.981 40.025 38.000 0.072 0.000 1.235 149 I HN 0.362 nan 8.210 nan 0.000 0.423 150 L N 7.275 128.287 121.223 -0.352 0.000 2.446 150 L HA 0.580 4.922 4.340 0.003 0.000 0.268 150 L C -1.339 175.378 176.870 -0.256 0.000 0.975 150 L CA -0.401 54.159 54.840 -0.467 0.000 0.848 150 L CB 1.337 42.686 42.059 -1.184 0.000 1.225 150 L HN 0.524 nan 8.230 nan 0.000 0.410 151 I N 5.728 126.210 120.570 -0.147 0.000 2.352 151 I HA 0.261 4.433 4.170 0.003 0.000 0.290 151 I C 0.300 176.389 176.117 -0.048 0.000 1.036 151 I CA -0.187 61.022 61.300 -0.151 0.000 1.336 151 I CB 1.184 39.059 38.000 -0.208 0.000 1.407 151 I HN 0.446 nan 8.210 nan 0.000 0.497 152 I N 6.081 126.621 120.570 -0.050 0.000 2.291 152 I HA 0.302 4.474 4.170 0.003 0.000 0.290 152 I C 0.159 176.287 176.117 0.017 0.000 1.050 152 I CA 0.207 61.527 61.300 0.032 0.000 1.245 152 I CB 0.934 38.946 38.000 0.020 0.000 1.405 152 I HN 0.632 nan 8.210 nan 0.000 0.478 153 S N 3.506 119.231 115.700 0.042 0.000 2.714 153 S HA 0.068 4.540 4.470 0.003 0.000 0.297 153 S C 0.228 174.876 174.600 0.079 0.000 0.993 153 S CA -0.376 57.867 58.200 0.072 0.000 0.844 153 S CB 1.117 64.441 63.200 0.206 0.000 1.043 153 S HN 0.653 nan 8.310 nan 0.000 0.457 154 S N 1.701 117.412 115.700 0.017 0.000 2.660 154 S HA 0.221 4.693 4.470 0.003 0.000 0.227 154 S C 0.061 174.684 174.600 0.039 0.000 0.948 154 S CA -0.189 58.014 58.200 0.006 0.000 0.948 154 S CB -0.120 63.051 63.200 -0.048 0.000 0.779 154 S HN 0.649 nan 8.310 nan 0.000 0.487 155 D N 1.872 122.328 120.400 0.094 0.000 2.338 155 D HA 0.263 4.905 4.640 0.003 0.000 0.255 155 D C 1.365 177.636 176.300 -0.048 0.000 1.237 155 D CA 0.171 54.152 54.000 -0.032 0.000 0.883 155 D CB 1.175 41.883 40.800 -0.154 0.000 1.087 155 D HN 0.316 nan 8.370 nan 0.000 0.485 156 G N 3.744 112.504 108.800 -0.067 0.000 2.462 156 G HA2 -0.288 3.674 3.960 0.003 0.000 0.220 156 G HA3 -0.288 3.674 3.960 0.003 0.000 0.220 156 G C 1.133 175.986 174.900 -0.078 0.000 1.121 156 G CA 0.356 45.426 45.100 -0.050 0.000 0.758 156 G HN 0.482 nan 8.290 nan 0.000 0.559 157 D N 0.063 120.354 120.400 -0.183 0.000 2.322 157 D HA -0.106 4.536 4.640 0.003 0.000 0.210 157 D C 1.478 177.763 176.300 -0.025 0.000 0.983 157 D CA 0.623 54.503 54.000 -0.199 0.000 0.902 157 D CB -0.219 40.408 40.800 -0.288 0.000 0.905 157 D HN 0.376 nan 8.370 nan 0.000 0.483 158 F N 0.009 120.089 119.950 0.217 0.000 2.789 158 F HA 0.076 4.604 4.527 0.003 0.000 0.300 158 F C 2.333 178.260 175.800 0.211 0.000 1.132 158 F CA 0.411 58.586 58.000 0.291 0.000 1.404 158 F CB -0.895 38.236 39.000 0.218 0.000 1.114 158 F HN -0.030 nan 8.300 nan 0.000 0.584 159 T N -1.719 112.917 114.554 0.137 0.000 2.915 159 T HA -0.248 4.104 4.350 0.003 0.000 0.269 159 T C 1.778 176.430 174.700 -0.080 0.000 1.071 159 T CA 1.233 63.174 62.100 -0.266 0.000 1.132 159 T CB -0.659 68.027 68.868 -0.303 0.000 0.878 159 T HN 0.522 nan 8.240 nan 0.000 0.479 160 Q N 1.116 120.972 119.800 0.094 0.000 2.297 160 Q HA 0.007 4.349 4.340 0.003 0.000 0.208 160 Q C 2.080 178.238 176.000 0.263 0.000 0.981 160 Q CA 1.211 57.089 55.803 0.125 0.000 0.876 160 Q CB -0.876 27.900 28.738 0.062 0.000 0.921 160 Q HN 0.493 nan 8.270 nan 0.000 0.446 161 L N 0.145 121.647 121.223 0.464 0.000 2.478 161 L HA -0.021 4.321 4.340 0.003 0.000 0.223 161 L C 1.343 178.516 176.870 0.505 0.000 1.140 161 L CA 0.226 55.389 54.840 0.539 0.000 0.842 161 L CB -0.291 42.077 42.059 0.515 0.000 0.953 161 L HN 0.280 nan 8.230 nan 0.000 0.452 162 H N 0.628 119.813 119.070 0.193 0.000 2.543 162 H HA -0.131 4.427 4.556 0.003 0.000 0.286 162 H C 1.888 177.258 175.328 0.071 0.000 1.037 162 H CA 0.669 56.801 56.048 0.140 0.000 1.250 162 H CB -0.382 29.451 29.762 0.119 0.000 1.373 162 H HN 0.427 nan 8.280 nan 0.000 0.580 163 K N -0.371 120.079 120.400 0.083 0.000 2.442 163 K HA -0.108 4.214 4.320 0.003 0.000 0.198 163 K C -0.318 176.202 176.600 -0.132 0.000 1.044 163 K CA 0.727 56.951 56.287 -0.104 0.000 0.948 163 K CB -0.009 32.327 32.500 -0.273 0.000 0.762 163 K HN 0.148 nan 8.250 nan 0.000 0.472 164 Y N 1.891 122.258 120.300 0.112 0.000 2.376 164 Y HA 0.306 4.858 4.550 0.003 0.000 0.325 164 Y C -2.212 173.730 175.900 0.070 0.000 1.199 164 Y CA -3.235 54.915 58.100 0.083 0.000 1.206 164 Y CB 0.885 39.393 38.460 0.079 0.000 1.229 164 Y HN -0.039 nan 8.280 nan 0.000 0.480 165 P HA 0.066 nan 4.420 nan 0.000 0.275 165 P C -0.871 176.507 177.300 0.130 0.000 1.227 165 P CA -0.134 63.054 63.100 0.146 0.000 0.781 165 P CB 0.615 32.390 31.700 0.124 0.000 0.906 166 N N -0.459 118.298 118.700 0.096 0.000 2.771 166 N HA -0.093 4.649 4.740 0.003 0.000 0.249 166 N C -0.938 174.630 175.510 0.098 0.000 1.069 166 N CA 0.587 53.692 53.050 0.092 0.000 0.688 166 N CB -2.168 36.380 38.487 0.102 0.000 0.928 166 N HN 0.205 nan 8.380 nan 0.000 0.551 167 V N 0.245 120.188 119.914 0.047 0.000 2.444 167 V HA 0.455 4.577 4.120 0.003 0.000 0.294 167 V C 0.341 176.353 176.094 -0.136 0.000 1.022 167 V CA -0.559 61.727 62.300 -0.025 0.000 0.850 167 V CB 2.264 34.077 31.823 -0.016 0.000 0.992 167 V HN 0.123 nan 8.190 nan 0.000 0.426 168 K N 3.578 123.934 120.400 -0.073 0.000 2.395 168 K HA 0.724 5.046 4.320 0.003 0.000 0.247 168 K C -1.155 175.491 176.600 0.075 0.000 0.973 168 K CA -0.900 55.392 56.287 0.007 0.000 0.828 168 K CB 3.046 35.631 32.500 0.142 0.000 1.272 168 K HN 0.654 nan 8.250 nan 0.000 0.439 169 Q N 1.662 121.629 119.800 0.280 0.000 2.305 169 Q HA 0.245 4.587 4.340 0.003 0.000 0.271 169 Q C -1.873 174.389 176.000 0.436 0.000 1.046 169 Q CA -0.734 55.248 55.803 0.299 0.000 0.798 169 Q CB 2.045 30.977 28.738 0.323 0.000 1.286 169 Q HN 0.733 nan 8.270 nan 0.000 0.435 170 W N 3.421 124.728 121.300 0.011 0.000 2.529 170 W HA 0.460 5.121 4.660 0.002 0.000 0.321 170 W C -1.098 175.342 176.519 -0.132 0.000 1.047 170 W CA -0.712 56.511 57.345 -0.203 0.000 1.216 170 W CB 2.133 31.378 29.460 -0.358 0.000 1.357 170 W HN 0.653 nan 8.180 nan 0.000 0.489 171 S N 7.799 122.988 115.700 -0.851 0.000 2.399 171 S HA 0.231 4.703 4.470 0.003 0.000 0.301 171 S C -0.968 173.099 174.600 -0.888 0.000 1.093 171 S CA -1.586 56.227 58.200 -0.646 0.000 1.077 171 S CB 1.259 64.200 63.200 -0.432 0.000 0.980 171 S HN 0.406 nan 8.310 nan 0.000 0.494 172 P HA -0.183 nan 4.420 nan 0.000 0.216 172 P C 1.195 178.248 177.300 -0.411 0.000 1.150 172 P CA 1.459 64.340 63.100 -0.365 0.000 0.843 172 P CB 0.096 31.636 31.700 -0.268 0.000 0.787 173 M N -1.219 118.107 119.600 -0.456 0.000 2.081 173 M HA -0.083 4.399 4.480 0.003 0.000 0.261 173 M C 2.275 178.274 176.300 -0.502 0.000 1.075 173 M CA 1.534 56.513 55.300 -0.535 0.000 1.133 173 M CB -0.893 31.233 32.600 -0.790 0.000 1.330 173 M HN -0.012 nan 8.290 nan 0.000 0.414 174 H N 0.013 118.911 119.070 -0.286 0.000 2.539 174 H HA 0.204 4.762 4.556 0.002 0.000 0.269 174 H C 0.235 175.381 175.328 -0.305 0.000 0.980 174 H CA 0.464 56.365 56.048 -0.245 0.000 1.152 174 H CB 0.073 29.706 29.762 -0.215 0.000 1.407 174 H HN 0.335 nan 8.280 nan 0.000 0.564 175 K N 0.821 120.970 120.400 -0.419 0.000 3.160 175 K HA -0.200 4.122 4.320 0.003 0.000 0.280 175 K C 0.088 176.267 176.600 -0.702 0.000 1.154 175 K CA 0.849 56.847 56.287 -0.482 0.000 0.822 175 K CB -0.942 31.562 32.500 0.008 0.000 1.239 175 K HN 0.528 nan 8.250 nan 0.000 0.489 176 K N -0.866 119.038 120.400 -0.826 0.000 2.280 176 K HA 0.483 4.805 4.320 0.003 0.000 0.234 176 K C -0.655 175.513 176.600 -0.720 0.000 1.028 176 K CA -1.051 54.926 56.287 -0.516 0.000 0.882 176 K CB 0.850 33.257 32.500 -0.155 0.000 1.194 176 K HN 0.026 nan 8.250 nan 0.000 0.458 177 W N 1.047 122.338 121.300 -0.016 0.000 2.287 177 W HA 0.276 4.938 4.660 0.003 0.000 0.313 177 W C -0.248 176.302 176.519 0.052 0.000 1.267 177 W CA -0.685 56.742 57.345 0.137 0.000 1.201 177 W CB 1.092 30.690 29.460 0.231 0.000 1.196 177 W HN 0.117 nan 8.180 nan 0.000 0.536 178 V N 5.400 125.475 119.914 0.269 0.000 2.479 178 V HA 0.018 4.140 4.120 0.003 0.000 0.281 178 V C 0.342 176.620 176.094 0.307 0.000 1.031 178 V CA -0.465 61.966 62.300 0.217 0.000 1.038 178 V CB -0.401 31.540 31.823 0.198 0.000 0.981 178 V HN 0.444 nan 8.190 nan 0.000 0.478 179 K N 5.334 125.850 120.400 0.194 0.000 2.206 179 K HA 0.663 4.985 4.320 0.003 0.000 0.264 179 K C -0.648 176.003 176.600 0.085 0.000 0.967 179 K CA -0.855 55.534 56.287 0.171 0.000 0.844 179 K CB 1.525 34.101 32.500 0.127 0.000 1.099 179 K HN 0.389 nan 8.250 nan 0.000 0.441 180 I N 2.497 123.117 120.570 0.083 0.000 2.906 180 I HA -0.161 4.012 4.170 0.003 0.000 0.301 180 I C 0.016 176.130 176.117 -0.004 0.000 1.221 180 I CA 0.727 62.022 61.300 -0.008 0.000 1.435 180 I CB -0.058 37.973 38.000 0.052 0.000 1.345 180 I HN 0.469 nan 8.210 nan 0.000 0.558 181 K N 5.135 125.516 120.400 -0.032 0.000 2.404 181 K HA 0.367 4.689 4.320 0.003 0.000 0.257 181 K C -0.210 176.379 176.600 -0.018 0.000 1.026 181 K CA -0.394 55.880 56.287 -0.021 0.000 0.951 181 K CB 1.327 33.808 32.500 -0.032 0.000 1.203 181 K HN 0.617 nan 8.250 nan 0.000 0.446 182 S N 1.959 117.655 115.700 -0.007 0.000 3.416 182 S HA -0.162 4.310 4.470 0.003 0.000 0.534 182 S C 0.700 175.297 174.600 -0.004 0.000 0.664 182 S CA 0.997 59.194 58.200 -0.005 0.000 1.377 182 S CB -1.239 61.956 63.200 -0.008 0.000 1.037 182 S HN 1.183 nan 8.310 nan 0.000 0.845 183 G N 3.319 112.120 108.800 0.003 0.000 4.045 183 G HA2 -0.060 3.902 3.960 0.003 0.000 0.261 183 G HA3 -0.060 3.902 3.960 0.003 0.000 0.261 183 G C 0.225 175.130 174.900 0.009 0.000 1.772 183 G CA 0.514 45.617 45.100 0.005 0.000 1.264 183 G HN 2.423 nan 8.290 nan 0.000 0.609 184 S N -0.310 115.393 115.700 0.005 0.000 2.811 184 S HA 0.843 5.315 4.470 0.003 0.000 0.311 184 S C 1.192 175.791 174.600 -0.001 0.000 1.152 184 S CA 0.526 58.732 58.200 0.009 0.000 0.864 184 S CB 1.413 64.618 63.200 0.009 0.000 1.226 184 S HN 2.056 nan 8.310 nan 0.000 0.541 185 A N 0.290 123.113 122.820 0.004 0.000 1.968 185 A HA 0.066 4.388 4.320 0.003 0.000 0.217 185 A C 1.782 179.358 177.584 -0.015 0.000 1.169 185 A CA 1.466 53.498 52.037 -0.009 0.000 0.638 185 A CB -1.124 17.889 19.000 0.021 0.000 0.812 185 A HN 0.842 nan 8.150 nan 0.000 0.446 186 E N 0.067 120.260 120.200 -0.013 0.000 2.118 186 E HA -0.149 4.203 4.350 0.003 0.000 0.195 186 E C 1.775 178.372 176.600 -0.005 0.000 0.992 186 E CA 1.222 57.615 56.400 -0.012 0.000 0.804 186 E CB -0.164 29.531 29.700 -0.007 0.000 0.741 186 E HN 0.561 nan 8.360 nan 0.000 0.458 187 I N 0.967 121.534 120.570 -0.005 0.000 2.286 187 I HA -0.191 3.981 4.170 0.003 0.000 0.245 187 I C 2.056 178.165 176.117 -0.013 0.000 1.104 187 I CA 1.165 62.463 61.300 -0.003 0.000 1.397 187 I CB -0.824 37.174 38.000 -0.003 0.000 1.072 187 I HN 0.181 nan 8.210 nan 0.000 0.417 188 D N 0.568 120.954 120.400 -0.022 0.000 2.092 188 D HA -0.233 4.409 4.640 0.003 0.000 0.193 188 D C 2.385 178.658 176.300 -0.045 0.000 0.994 188 D CA 1.404 55.383 54.000 -0.036 0.000 0.828 188 D CB 0.007 40.777 40.800 -0.049 0.000 0.963 188 D HN 0.322 nan 8.370 nan 0.000 0.450 189 C N 0.520 119.792 119.300 -0.047 0.000 2.393 189 C HA -0.204 4.258 4.460 0.003 0.000 0.276 189 C C 2.700 177.657 174.990 -0.055 0.000 1.215 189 C CA 1.414 60.391 59.018 -0.069 0.000 1.743 189 C CB -1.169 26.535 27.740 -0.059 0.000 2.044 189 C HN 0.363 nan 8.230 nan 0.000 0.464 190 M N 0.900 120.489 119.600 -0.019 0.000 2.446 190 M HA -0.060 4.422 4.480 0.003 0.000 0.263 190 M C 1.893 178.199 176.300 0.009 0.000 1.066 190 M CA 1.932 57.239 55.300 0.012 0.000 1.087 190 M CB -1.034 31.586 32.600 0.034 0.000 1.406 190 M HN 0.494 nan 8.290 nan 0.000 0.459 191 T N -0.085 114.464 114.554 -0.009 0.000 2.851 191 T HA -0.047 4.305 4.350 0.003 0.000 0.262 191 T C 1.727 176.420 174.700 -0.011 0.000 1.043 191 T CA 1.141 63.237 62.100 -0.007 0.000 1.140 191 T CB -0.024 68.836 68.868 -0.014 0.000 0.872 191 T HN 0.420 nan 8.240 nan 0.000 0.446 192 K N 0.709 121.088 120.400 -0.034 0.000 2.228 192 K HA 0.171 4.493 4.320 0.003 0.000 0.202 192 K C 2.137 178.714 176.600 -0.039 0.000 1.051 192 K CA 0.635 56.898 56.287 -0.040 0.000 0.960 192 K CB -0.222 32.231 32.500 -0.078 0.000 0.743 192 K HN 0.331 nan 8.250 nan 0.000 0.458 193 I N 1.111 121.650 120.570 -0.052 0.000 2.202 193 I HA -0.279 3.893 4.170 0.003 0.000 0.242 193 I C 2.177 178.297 176.117 0.006 0.000 1.091 193 I CA 1.350 62.615 61.300 -0.059 0.000 1.368 193 I CB -0.064 37.891 38.000 -0.074 0.000 1.058 193 I HN 0.059 nan 8.210 nan 0.000 0.410 194 L N -0.284 120.962 121.223 0.039 0.000 2.200 194 L HA -0.029 4.313 4.340 0.003 0.000 0.200 194 L C 2.186 179.069 176.870 0.021 0.000 1.072 194 L CA 0.965 55.838 54.840 0.056 0.000 0.787 194 L CB -0.272 41.819 42.059 0.053 0.000 0.957 194 L HN 0.033 nan 8.230 nan 0.000 0.459 195 K N 0.113 120.525 120.400 0.019 0.000 2.400 195 K HA 0.222 4.544 4.320 0.003 0.000 0.194 195 K C 0.764 177.402 176.600 0.063 0.000 1.033 195 K CA 0.489 56.790 56.287 0.023 0.000 1.021 195 K CB 0.356 32.872 32.500 0.026 0.000 0.808 195 K HN 0.330 nan 8.250 nan 0.000 0.505 196 G N 1.907 110.746 108.800 0.065 0.000 2.728 196 G HA2 -0.207 3.755 3.960 0.003 0.000 0.294 196 G HA3 -0.207 3.755 3.960 0.003 0.000 0.294 196 G C -1.403 173.570 174.900 0.121 0.000 1.342 196 G CA -0.496 44.677 45.100 0.123 0.000 0.866 196 G HN 0.216 nan 8.290 nan 0.000 0.534 197 D N -0.382 120.105 120.400 0.145 0.000 2.346 197 D HA 0.323 4.965 4.640 0.003 0.000 0.255 197 D C 1.160 177.432 176.300 -0.048 0.000 1.276 197 D CA -0.497 53.522 54.000 0.031 0.000 0.941 197 D CB 1.124 41.921 40.800 -0.005 0.000 1.199 197 D HN 0.540 nan 8.370 nan 0.000 0.537 198 K N 2.608 122.897 120.400 -0.184 0.000 2.044 198 K HA -0.205 4.117 4.320 0.003 0.000 0.210 198 K C 1.840 178.160 176.600 -0.467 0.000 1.049 198 K CA 1.602 57.519 56.287 -0.616 0.000 0.927 198 K CB 0.243 32.312 32.500 -0.719 0.000 0.713 198 K HN 0.326 nan 8.250 nan 0.000 0.443 199 K N -0.280 119.944 120.400 -0.292 0.000 2.209 199 K HA -0.131 4.191 4.320 0.003 0.000 0.204 199 K C 0.794 177.260 176.600 -0.223 0.000 1.048 199 K CA 1.883 58.026 56.287 -0.240 0.000 0.940 199 K CB 0.042 32.433 32.500 -0.182 0.000 0.729 199 K HN 0.070 nan 8.250 nan 0.000 0.451 200 D N 0.878 121.162 120.400 -0.193 0.000 2.340 200 D HA 0.015 4.657 4.640 0.003 0.000 0.220 200 D C -0.283 175.928 176.300 -0.148 0.000 1.039 200 D CA 0.151 54.022 54.000 -0.216 0.000 0.866 200 D CB -0.095 40.628 40.800 -0.128 0.000 0.913 200 D HN 0.368 nan 8.370 nan 0.000 0.523 201 N N -0.502 118.136 118.700 -0.103 0.000 2.800 201 N HA -0.157 4.585 4.740 0.003 0.000 0.250 201 N C -0.687 175.104 175.510 0.468 0.000 1.078 201 N CA -0.101 53.022 53.050 0.121 0.000 0.804 201 N CB -0.637 37.953 38.487 0.172 0.000 1.135 201 N HN 0.001 nan 8.380 nan 0.000 0.565 202 V N 1.075 121.216 119.914 0.379 0.000 2.461 202 V HA 0.574 4.696 4.120 0.003 0.000 0.275 202 V C 0.854 177.261 176.094 0.523 0.000 1.047 202 V CA -0.141 62.414 62.300 0.425 0.000 0.955 202 V CB 1.381 33.364 31.823 0.267 0.000 0.988 202 V HN 0.268 nan 8.190 nan 0.000 0.471 203 A N 3.975 126.965 122.820 0.282 0.000 2.271 203 A HA 0.619 4.941 4.320 0.003 0.000 0.288 203 A C 0.662 178.238 177.584 -0.013 0.000 1.094 203 A CA -0.169 51.872 52.037 0.006 0.000 0.828 203 A CB 0.711 19.510 19.000 -0.335 0.000 1.091 203 A HN 0.818 nan 8.150 nan 0.000 0.493 204 S N -1.226 114.400 115.700 -0.124 0.000 2.569 204 S HA 0.098 4.570 4.470 0.003 0.000 0.274 204 S C 1.184 175.706 174.600 -0.130 0.000 1.353 204 S CA 0.155 58.285 58.200 -0.117 0.000 1.023 204 S CB 0.388 63.468 63.200 -0.200 0.000 0.876 204 S HN 1.759 nan 8.310 nan 0.000 0.540 205 V N 1.609 121.480 119.914 -0.072 0.000 3.573 205 V HA 0.306 4.428 4.120 0.003 0.000 0.270 205 V C 1.121 177.163 176.094 -0.086 0.000 1.221 205 V CA 0.816 63.085 62.300 -0.051 0.000 1.163 205 V CB -0.697 31.139 31.823 0.021 0.000 0.847 205 V HN 0.768 nan 8.190 nan 0.000 0.468 206 K N 1.106 121.421 120.400 -0.141 0.000 2.387 206 K HA 0.366 4.688 4.320 0.003 0.000 0.198 206 K C 0.206 176.674 176.600 -0.220 0.000 1.022 206 K CA 0.576 56.773 56.287 -0.150 0.000 1.128 206 K CB 1.048 33.464 32.500 -0.140 0.000 0.853 206 K HN 0.654 nan 8.250 nan 0.000 0.523 207 V N -2.633 117.115 119.914 -0.276 0.000 3.182 207 V HA 0.449 4.571 4.120 0.003 0.000 0.308 207 V C -0.627 175.335 176.094 -0.220 0.000 1.240 207 V CA -1.702 60.394 62.300 -0.340 0.000 1.063 207 V CB 1.423 32.801 31.823 -0.742 0.000 1.076 207 V HN 0.092 nan 8.190 nan 0.000 0.446 208 R N 0.620 121.037 120.500 -0.139 0.000 2.873 208 R HA 0.241 4.583 4.340 0.003 0.000 0.267 208 R C 1.376 177.599 176.300 -0.129 0.000 1.009 208 R CA 0.339 56.392 56.100 -0.079 0.000 1.152 208 R CB -0.207 30.085 30.300 -0.014 0.000 1.047 208 R HN 0.783 nan 8.270 nan 0.000 0.470 209 S N 1.234 116.863 115.700 -0.119 0.000 2.392 209 S HA -0.184 4.288 4.470 0.003 0.000 0.225 209 S C 0.993 175.196 174.600 -0.662 0.000 1.041 209 S CA 2.094 60.155 58.200 -0.232 0.000 1.100 209 S CB -0.393 62.789 63.200 -0.031 0.000 1.029 209 S HN 0.872 nan 8.310 nan 0.000 0.424 210 D N 0.696 120.770 120.400 -0.544 0.000 2.519 210 D HA 0.064 4.706 4.640 0.003 0.000 0.238 210 D C 0.951 177.121 176.300 -0.216 0.000 1.192 210 D CA -0.226 53.394 54.000 -0.633 0.000 0.835 210 D CB -0.794 39.930 40.800 -0.127 0.000 0.975 210 D HN 0.282 nan 8.370 nan 0.000 0.490 211 F N 0.555 120.266 119.950 -0.398 0.000 2.063 211 F HA -0.249 4.280 4.527 0.003 0.000 0.297 211 F C 1.362 176.993 175.800 -0.282 0.000 1.099 211 F CA 1.836 59.606 58.000 -0.383 0.000 1.220 211 F CB -0.379 38.263 39.000 -0.596 0.000 0.972 211 F HN 0.081 nan 8.300 nan 0.000 0.487 212 W N -1.613 119.635 121.300 -0.087 0.000 2.402 212 W HA -0.154 4.508 4.660 0.004 0.000 0.286 212 W C 2.172 178.616 176.519 -0.125 0.000 1.221 212 W CA 0.648 57.904 57.345 -0.149 0.000 1.257 212 W CB -0.660 28.805 29.460 0.008 0.000 1.120 212 W HN 0.093 nan 8.180 nan 0.000 0.551 213 F N 0.791 120.742 119.950 0.001 0.000 2.797 213 F HA 0.039 4.568 4.527 0.003 0.000 0.302 213 F C 1.696 177.475 175.800 -0.035 0.000 1.130 213 F CA 1.456 59.458 58.000 0.003 0.000 1.387 213 F CB -0.051 38.969 39.000 0.034 0.000 1.107 213 F HN -0.175 nan 8.300 nan 0.000 0.577 214 T N -2.539 111.896 114.554 -0.197 0.000 3.130 214 T HA 0.176 4.528 4.350 0.003 0.000 0.288 214 T C 0.624 175.156 174.700 -0.279 0.000 0.936 214 T CA -0.650 61.308 62.100 -0.237 0.000 0.897 214 T CB -0.325 68.501 68.868 -0.070 0.000 1.178 214 T HN 0.244 nan 8.240 nan 0.000 0.543 215 R N 2.345 122.583 120.500 -0.438 0.000 2.537 215 R HA 0.460 4.802 4.340 0.003 0.000 0.280 215 R C 0.157 176.292 176.300 -0.274 0.000 1.058 215 R CA -0.282 55.516 56.100 -0.503 0.000 1.057 215 R CB 0.423 30.107 30.300 -1.027 0.000 0.973 215 R HN 0.226 nan 8.270 nan 0.000 0.438 216 V N -0.089 119.717 119.914 -0.181 0.000 3.036 216 V HA 0.285 4.407 4.120 0.003 0.000 0.308 216 V C 0.104 176.145 176.094 -0.089 0.000 1.070 216 V CA -0.878 61.356 62.300 -0.111 0.000 1.056 216 V CB 0.965 32.746 31.823 -0.070 0.000 1.084 216 V HN 0.864 nan 8.190 nan 0.000 0.471 217 E N 1.618 121.781 120.200 -0.061 0.000 2.384 217 E HA 0.471 4.823 4.350 0.003 0.000 0.266 217 E C 0.989 177.578 176.600 -0.019 0.000 1.012 217 E CA 0.486 56.864 56.400 -0.037 0.000 0.901 217 E CB 0.721 30.403 29.700 -0.029 0.000 0.967 217 E HN 1.371 nan 8.360 nan 0.000 0.435 218 G N 2.658 111.457 108.800 -0.002 0.000 2.231 218 G HA2 -0.229 3.733 3.960 0.003 0.000 0.206 218 G HA3 -0.229 3.733 3.960 0.003 0.000 0.206 218 G C 0.013 174.930 174.900 0.028 0.000 0.996 218 G CA -0.478 44.627 45.100 0.009 0.000 0.645 218 G HN 0.513 nan 8.290 nan 0.000 0.498 219 E N 0.894 121.118 120.200 0.041 0.000 2.313 219 E HA 0.609 4.961 4.350 0.003 0.000 0.276 219 E C 0.243 176.945 176.600 0.170 0.000 1.031 219 E CA -0.238 56.226 56.400 0.106 0.000 0.857 219 E CB 0.824 30.607 29.700 0.138 0.000 1.040 219 E HN 0.229 nan 8.360 nan 0.000 0.408 220 R N 1.223 121.794 120.500 0.118 0.000 2.725 220 R HA 0.325 4.667 4.340 0.003 0.000 0.277 220 R C -0.947 175.292 176.300 -0.101 0.000 0.987 220 R CA -0.713 55.420 56.100 0.054 0.000 0.901 220 R CB 2.278 32.590 30.300 0.021 0.000 1.207 220 R HN 0.422 nan 8.270 nan 0.000 0.463 221 T N 3.998 118.443 114.554 -0.181 0.000 2.780 221 T HA 0.233 4.585 4.350 0.003 0.000 0.294 221 T C -2.226 172.368 174.700 -0.176 0.000 0.949 221 T CA -1.183 60.718 62.100 -0.332 0.000 1.074 221 T CB 0.942 69.579 68.868 -0.384 0.000 0.910 221 T HN 0.234 nan 8.240 nan 0.000 0.501 222 P HA 0.109 nan 4.420 nan 0.000 0.262 222 P C -0.189 177.057 177.300 -0.090 0.000 1.182 222 P CA -0.096 62.937 63.100 -0.111 0.000 0.761 222 P CB 0.256 31.888 31.700 -0.113 0.000 0.795 223 S N 2.614 118.279 115.700 -0.059 0.000 2.642 223 S HA -0.022 4.450 4.470 0.003 0.000 0.308 223 S C 0.342 174.915 174.600 -0.044 0.000 1.255 223 S CA 0.177 58.352 58.200 -0.043 0.000 1.057 223 S CB -0.240 62.942 63.200 -0.030 0.000 0.785 223 S HN 0.430 nan 8.310 nan 0.000 0.500 224 M N 4.751 124.330 119.600 -0.036 0.000 2.044 224 M HA 0.259 4.741 4.480 0.003 0.000 0.333 224 M C -0.511 175.776 176.300 -0.022 0.000 1.004 224 M CA -0.195 55.086 55.300 -0.031 0.000 0.954 224 M CB 0.473 33.055 32.600 -0.029 0.000 1.468 224 M HN 0.382 nan 8.290 nan 0.000 0.414 225 K N 3.325 123.712 120.400 -0.022 0.000 2.472 225 K HA 0.006 4.328 4.320 0.003 0.000 0.280 225 K C 0.812 177.404 176.600 -0.014 0.000 1.028 225 K CA 0.248 56.525 56.287 -0.017 0.000 1.045 225 K CB 0.297 32.786 32.500 -0.018 0.000 0.902 225 K HN 0.768 nan 8.250 nan 0.000 0.478 226 T N 1.782 116.329 114.554 -0.011 0.000 2.685 226 T HA -0.201 4.152 4.350 0.003 0.000 0.268 226 T C 1.813 176.508 174.700 -0.008 0.000 1.034 226 T CA 1.961 64.056 62.100 -0.008 0.000 1.149 226 T CB -0.070 68.794 68.868 -0.007 0.000 0.860 226 T HN 0.584 nan 8.240 nan 0.000 0.449 227 S N 1.391 117.085 115.700 -0.010 0.000 2.372 227 S HA -0.138 4.334 4.470 0.003 0.000 0.227 227 S C 2.002 176.595 174.600 -0.012 0.000 1.044 227 S CA 1.409 59.602 58.200 -0.010 0.000 1.050 227 S CB -0.533 62.659 63.200 -0.013 0.000 0.901 227 S HN 0.462 nan 8.310 nan 0.000 0.447 228 I N 1.043 121.604 120.570 -0.015 0.000 2.252 228 I HA -0.112 4.060 4.170 0.003 0.000 0.245 228 I C 2.226 178.335 176.117 -0.014 0.000 1.102 228 I CA 0.676 61.964 61.300 -0.020 0.000 1.385 228 I CB -0.504 37.480 38.000 -0.026 0.000 1.064 228 I HN 0.112 nan 8.210 nan 0.000 0.414 229 V N 0.538 120.448 119.914 -0.007 0.000 2.287 229 V HA -0.305 3.817 4.120 0.003 0.000 0.248 229 V C 2.381 178.478 176.094 0.005 0.000 1.053 229 V CA 2.044 64.345 62.300 0.002 0.000 1.027 229 V CB -0.673 31.151 31.823 0.003 0.000 0.646 229 V HN 0.435 nan 8.190 nan 0.000 0.447 230 E N -0.128 120.073 120.200 0.001 0.000 2.106 230 E HA -0.121 4.231 4.350 0.003 0.000 0.192 230 E C 2.320 178.922 176.600 0.004 0.000 0.984 230 E CA 1.129 57.531 56.400 0.003 0.000 0.806 230 E CB -0.318 29.381 29.700 -0.000 0.000 0.750 230 E HN 0.602 nan 8.360 nan 0.000 0.458 231 A N 1.397 124.216 122.820 -0.001 0.000 1.845 231 A HA -0.198 4.124 4.320 0.003 0.000 0.215 231 A C 2.185 179.771 177.584 0.003 0.000 1.195 231 A CA 1.164 53.199 52.037 -0.003 0.000 0.616 231 A CB -0.661 18.333 19.000 -0.011 0.000 0.832 231 A HN 0.152 nan 8.150 nan 0.000 0.443 232 I N -0.280 120.291 120.570 0.001 0.000 2.226 232 I HA -0.294 3.878 4.170 0.003 0.000 0.245 232 I C 2.974 179.116 176.117 0.042 0.000 1.100 232 I CA 1.189 62.495 61.300 0.009 0.000 1.374 232 I CB -0.580 37.418 38.000 -0.003 0.000 1.057 232 I HN 0.407 nan 8.210 nan 0.000 0.413 233 A N 0.901 123.744 122.820 0.038 0.000 1.978 233 A HA -0.208 4.114 4.320 0.003 0.000 0.220 233 A C 1.835 179.438 177.584 0.033 0.000 1.170 233 A CA 1.778 53.838 52.037 0.039 0.000 0.636 233 A CB -0.539 18.475 19.000 0.024 0.000 0.810 233 A HN 0.477 nan 8.150 nan 0.000 0.448 234 N N -0.589 118.126 118.700 0.024 0.000 2.336 234 N HA 0.054 4.796 4.740 0.003 0.000 0.189 234 N C -0.732 174.792 175.510 0.024 0.000 1.113 234 N CA 0.600 53.663 53.050 0.020 0.000 0.858 234 N CB 0.506 39.000 38.487 0.013 0.000 0.970 234 N HN 0.445 nan 8.380 nan 0.000 0.471 235 D N -0.460 119.958 120.400 0.031 0.000 2.492 235 D HA 0.112 4.754 4.640 0.003 0.000 0.229 235 D C 0.172 176.497 176.300 0.043 0.000 1.345 235 D CA -0.278 53.742 54.000 0.032 0.000 0.912 235 D CB 0.200 41.010 40.800 0.017 0.000 1.526 235 D HN -0.182 nan 8.370 nan 0.000 0.505 236 R N 0.873 121.419 120.500 0.077 0.000 2.377 236 R HA -0.025 4.317 4.340 0.003 0.000 0.207 236 R C 1.062 177.421 176.300 0.098 0.000 1.075 236 R CA 0.536 56.706 56.100 0.118 0.000 1.035 236 R CB 0.367 30.786 30.300 0.198 0.000 0.857 236 R HN 0.320 nan 8.270 nan 0.000 0.475 237 E N 0.462 120.697 120.200 0.058 0.000 2.358 237 E HA -0.096 4.256 4.350 0.003 0.000 0.195 237 E C 1.527 178.120 176.600 -0.012 0.000 1.010 237 E CA 0.604 57.025 56.400 0.034 0.000 0.856 237 E CB 0.218 29.932 29.700 0.022 0.000 0.795 237 E HN 0.328 nan 8.360 nan 0.000 0.504 238 Q N -0.165 119.624 119.800 -0.018 0.000 2.436 238 Q HA 0.039 4.381 4.340 0.003 0.000 0.209 238 Q C 1.890 177.834 176.000 -0.095 0.000 0.965 238 Q CA 0.696 56.469 55.803 -0.050 0.000 0.910 238 Q CB -0.129 28.588 28.738 -0.035 0.000 0.980 238 Q HN 0.187 nan 8.270 nan 0.000 0.491 239 A N 1.285 124.034 122.820 -0.118 0.000 1.972 239 A HA -0.182 4.140 4.320 0.003 0.000 0.219 239 A C 2.033 179.519 177.584 -0.163 0.000 1.169 239 A CA 1.354 53.254 52.037 -0.229 0.000 0.635 239 A CB -0.175 18.551 19.000 -0.457 0.000 0.810 239 A HN 0.203 nan 8.150 nan 0.000 0.446 240 K N -0.915 119.345 120.400 -0.234 0.000 2.296 240 K HA 0.073 4.395 4.320 0.003 0.000 0.200 240 K C 1.500 177.954 176.600 -0.244 0.000 1.048 240 K CA 0.983 57.015 56.287 -0.425 0.000 0.966 240 K CB 0.107 32.383 32.500 -0.374 0.000 0.754 240 K HN 0.366 nan 8.250 nan 0.000 0.466 241 V N 0.358 120.181 119.914 -0.152 0.000 2.602 241 V HA -0.059 4.063 4.120 0.003 0.000 0.235 241 V C 1.814 177.856 176.094 -0.087 0.000 1.087 241 V CA 0.581 62.817 62.300 -0.107 0.000 1.117 241 V CB -0.311 31.465 31.823 -0.078 0.000 0.820 241 V HN 0.139 nan 8.190 nan 0.000 0.490 242 L N 0.459 121.634 121.223 -0.079 0.000 2.351 242 L HA -0.095 4.248 4.340 0.003 0.000 0.220 242 L C 0.608 177.440 176.870 -0.064 0.000 1.127 242 L CA 1.197 55.998 54.840 -0.066 0.000 0.786 242 L CB -0.596 41.426 42.059 -0.062 0.000 0.914 242 L HN 0.252 nan 8.230 nan 0.000 0.443 243 L N -1.933 119.248 121.223 -0.071 0.000 2.330 243 L HA 0.382 4.724 4.340 0.003 0.000 0.271 243 L C 0.539 177.395 176.870 -0.025 0.000 1.013 243 L CA -0.793 54.024 54.840 -0.039 0.000 0.816 243 L CB 1.332 43.382 42.059 -0.015 0.000 1.287 243 L HN -0.233 nan 8.230 nan 0.000 0.435 244 T N -0.456 114.095 114.554 -0.005 0.000 2.734 244 T HA -0.071 4.281 4.350 0.003 0.000 0.314 244 T C 1.178 175.905 174.700 0.045 0.000 1.057 244 T CA -0.097 62.006 62.100 0.005 0.000 1.047 244 T CB 0.699 69.570 68.868 0.005 0.000 0.991 244 T HN 0.717 nan 8.240 nan 0.000 0.540 245 E N 0.089 120.311 120.200 0.036 0.000 2.204 245 E HA -0.131 4.221 4.350 0.003 0.000 0.195 245 E C 2.032 178.706 176.600 0.124 0.000 0.990 245 E CA 1.242 57.687 56.400 0.075 0.000 0.821 245 E CB 0.042 29.767 29.700 0.041 0.000 0.750 245 E HN 0.662 nan 8.360 nan 0.000 0.477 246 S N -0.914 114.833 115.700 0.077 0.000 2.492 246 S HA 0.064 4.536 4.470 0.003 0.000 0.218 246 S C 1.622 176.256 174.600 0.055 0.000 1.016 246 S CA -0.053 58.185 58.200 0.063 0.000 0.916 246 S CB 0.167 63.384 63.200 0.028 0.000 0.791 246 S HN 0.150 nan 8.310 nan 0.000 0.513 247 E N 0.458 120.689 120.200 0.052 0.000 2.110 247 E HA -0.117 4.235 4.350 0.003 0.000 0.193 247 E C 1.662 178.319 176.600 0.095 0.000 0.988 247 E CA 1.366 57.792 56.400 0.043 0.000 0.804 247 E CB -0.267 29.444 29.700 0.018 0.000 0.745 247 E HN 0.695 nan 8.360 nan 0.000 0.458 248 Y N 1.798 122.102 120.300 0.006 0.000 2.184 248 Y HA -0.153 4.399 4.550 0.003 0.000 0.290 248 Y C 1.790 177.777 175.900 0.144 0.000 1.129 248 Y CA 1.421 59.541 58.100 0.032 0.000 1.144 248 Y CB -0.057 38.393 38.460 -0.017 0.000 0.995 248 Y HN 0.015 nan 8.280 nan 0.000 0.513 249 N N 0.232 118.984 118.700 0.088 0.000 2.205 249 N HA -0.171 4.571 4.740 0.003 0.000 0.186 249 N C 1.812 177.314 175.510 -0.013 0.000 1.015 249 N CA 1.118 54.175 53.050 0.012 0.000 0.862 249 N CB -0.300 38.235 38.487 0.080 0.000 0.986 249 N HN 0.358 nan 8.380 nan 0.000 0.429 250 R N 0.374 120.882 120.500 0.013 0.000 2.115 250 R HA -0.083 4.260 4.340 0.003 0.000 0.230 250 R C 2.017 178.318 176.300 0.001 0.000 1.111 250 R CA 0.509 56.612 56.100 0.007 0.000 0.976 250 R CB -0.693 29.605 30.300 -0.003 0.000 0.870 250 R HN 0.435 nan 8.270 nan 0.000 0.445 251 Y N 1.826 122.024 120.300 -0.170 0.000 2.163 251 Y HA -0.163 4.389 4.550 0.003 0.000 0.288 251 Y C 2.040 177.777 175.900 -0.272 0.000 1.136 251 Y CA 1.534 59.504 58.100 -0.216 0.000 1.147 251 Y CB -0.091 38.216 38.460 -0.255 0.000 0.987 251 Y HN -0.160 nan 8.280 nan 0.000 0.509 252 K N 0.189 120.382 120.400 -0.346 0.000 2.152 252 K HA -0.252 4.070 4.320 0.003 0.000 0.206 252 K C 2.127 178.576 176.600 -0.251 0.000 1.048 252 K CA 1.797 57.837 56.287 -0.413 0.000 0.933 252 K CB -0.189 32.168 32.500 -0.239 0.000 0.721 252 K HN 0.586 nan 8.250 nan 0.000 0.447 253 E N 0.678 120.830 120.200 -0.080 0.000 2.158 253 E HA -0.122 4.230 4.350 0.003 0.000 0.191 253 E C 1.389 178.022 176.600 0.054 0.000 0.982 253 E CA 0.666 57.142 56.400 0.127 0.000 0.823 253 E CB 0.171 29.931 29.700 0.100 0.000 0.766 253 E HN 0.160 nan 8.360 nan 0.000 0.468 254 N N 0.586 119.231 118.700 -0.092 0.000 2.396 254 N HA -0.056 4.686 4.740 0.003 0.000 0.180 254 N C 1.767 177.127 175.510 -0.250 0.000 1.028 254 N CA 0.488 53.469 53.050 -0.114 0.000 0.893 254 N CB -0.035 38.392 38.487 -0.099 0.000 0.967 254 N HN 0.225 nan 8.380 nan 0.000 0.440 255 L N -0.287 120.664 121.223 -0.454 0.000 2.027 255 L HA -0.110 4.232 4.340 0.003 0.000 0.206 255 L C 2.022 178.629 176.870 -0.438 0.000 1.074 255 L CA 0.754 55.202 54.840 -0.654 0.000 0.745 255 L CB -0.333 41.001 42.059 -1.208 0.000 0.898 255 L HN -0.022 nan 8.230 nan 0.000 0.433 256 V N -0.027 119.701 119.914 -0.309 0.000 2.343 256 V HA -0.280 3.842 4.120 0.003 0.000 0.247 256 V C 2.224 178.240 176.094 -0.130 0.000 1.051 256 V CA 1.562 63.776 62.300 -0.144 0.000 1.036 256 V CB -0.385 31.246 31.823 -0.320 0.000 0.654 256 V HN 0.370 nan 8.190 nan 0.000 0.451 257 L N -1.178 119.956 121.223 -0.148 0.000 2.395 257 L HA 0.021 4.363 4.340 0.003 0.000 0.218 257 L C 1.903 178.648 176.870 -0.207 0.000 1.130 257 L CA 0.830 55.517 54.840 -0.254 0.000 0.826 257 L CB -0.086 41.878 42.059 -0.158 0.000 0.941 257 L HN 0.316 nan 8.230 nan 0.000 0.451 258 I N -1.899 118.544 120.570 -0.210 0.000 3.878 258 I HA 0.084 4.256 4.170 0.003 0.000 0.273 258 I C 0.420 176.260 176.117 -0.463 0.000 1.165 258 I CA 0.122 61.252 61.300 -0.284 0.000 1.360 258 I CB 0.123 37.991 38.000 -0.220 0.000 1.539 258 I HN 0.010 nan 8.210 nan 0.000 0.447 259 D N 1.779 121.990 120.400 -0.315 0.000 2.358 259 D HA 0.032 4.674 4.640 0.003 0.000 0.258 259 D C 0.798 177.069 176.300 -0.048 0.000 1.223 259 D CA 0.080 53.944 54.000 -0.227 0.000 0.886 259 D CB 0.621 41.381 40.800 -0.066 0.000 1.120 259 D HN -0.079 nan 8.370 nan 0.000 0.482 260 F N 1.684 121.723 119.950 0.149 0.000 2.365 260 F HA -0.074 4.454 4.527 0.003 0.000 0.300 260 F C 2.026 177.919 175.800 0.156 0.000 1.090 260 F CA 0.350 58.449 58.000 0.165 0.000 1.408 260 F CB -0.398 38.708 39.000 0.178 0.000 1.060 260 F HN 0.380 nan 8.300 nan 0.000 0.534 261 D N -0.977 119.614 120.400 0.318 0.000 2.271 261 D HA -0.218 4.424 4.640 0.003 0.000 0.207 261 D C 1.533 177.841 176.300 0.012 0.000 0.983 261 D CA 1.341 55.437 54.000 0.161 0.000 0.878 261 D CB -0.357 40.519 40.800 0.127 0.000 0.920 261 D HN 0.336 nan 8.370 nan 0.000 0.479 262 Y N 0.083 120.416 120.300 0.056 0.000 2.457 262 Y HA 0.244 4.796 4.550 0.003 0.000 0.263 262 Y C 0.813 176.733 175.900 0.034 0.000 1.164 262 Y CA -0.514 57.592 58.100 0.011 0.000 1.274 262 Y CB -0.054 38.384 38.460 -0.037 0.000 1.097 262 Y HN -0.149 nan 8.280 nan 0.000 0.523 263 I N 3.056 123.745 120.570 0.199 0.000 2.821 263 I HA -0.080 4.092 4.170 0.003 0.000 0.294 263 I C -1.966 174.025 176.117 -0.211 0.000 1.210 263 I CA -1.407 59.917 61.300 0.041 0.000 1.430 263 I CB 0.050 38.084 38.000 0.056 0.000 1.356 263 I HN -0.080 nan 8.210 nan 0.000 0.563 264 P HA -0.048 nan 4.420 nan 0.000 0.263 264 P C -0.105 177.009 177.300 -0.309 0.000 1.175 264 P CA 0.179 63.049 63.100 -0.383 0.000 0.761 264 P CB 0.469 31.843 31.700 -0.544 0.000 0.794 265 D N 1.659 121.927 120.400 -0.220 0.000 2.104 265 D HA -0.185 4.457 4.640 0.003 0.000 0.194 265 D C 1.444 177.633 176.300 -0.186 0.000 0.994 265 D CA 1.450 55.342 54.000 -0.180 0.000 0.830 265 D CB -0.515 40.205 40.800 -0.133 0.000 0.959 265 D HN 0.378 nan 8.370 nan 0.000 0.452 266 N N 0.699 119.289 118.700 -0.183 0.000 2.091 266 N HA -0.160 4.583 4.740 0.003 0.000 0.193 266 N C 1.965 177.365 175.510 -0.183 0.000 1.021 266 N CA 0.750 53.711 53.050 -0.149 0.000 0.862 266 N CB -0.379 38.027 38.487 -0.136 0.000 1.018 266 N HN 0.326 nan 8.380 nan 0.000 0.429 267 I N 0.943 121.320 120.570 -0.321 0.000 2.286 267 I HA -0.194 3.978 4.170 0.003 0.000 0.248 267 I C 2.265 178.161 176.117 -0.368 0.000 1.115 267 I CA 0.984 61.994 61.300 -0.482 0.000 1.392 267 I CB -0.478 37.003 38.000 -0.866 0.000 1.065 267 I HN 0.079 nan 8.210 nan 0.000 0.418 268 A N 0.476 123.125 122.820 -0.285 0.000 1.969 268 A HA -0.143 4.179 4.320 0.003 0.000 0.218 268 A C 2.486 179.975 177.584 -0.159 0.000 1.169 268 A CA 1.953 53.858 52.037 -0.221 0.000 0.635 268 A CB -0.469 18.414 19.000 -0.195 0.000 0.810 268 A HN 0.427 nan 8.150 nan 0.000 0.445 269 S N 0.233 115.862 115.700 -0.119 0.000 2.357 269 S HA -0.135 4.337 4.470 0.003 0.000 0.221 269 S C 1.958 176.547 174.600 -0.018 0.000 1.031 269 S CA 0.857 59.020 58.200 -0.061 0.000 0.982 269 S CB -0.517 62.657 63.200 -0.044 0.000 0.853 269 S HN 0.737 nan 8.310 nan 0.000 0.458 270 N N 1.453 120.149 118.700 -0.006 0.000 2.205 270 N HA -0.062 4.680 4.740 0.003 0.000 0.186 270 N C 1.620 177.206 175.510 0.127 0.000 1.015 270 N CA 1.060 54.166 53.050 0.093 0.000 0.862 270 N CB -0.170 38.431 38.487 0.189 0.000 0.986 270 N HN 0.391 nan 8.380 nan 0.000 0.429 271 I N 0.173 120.760 120.570 0.029 0.000 2.286 271 I HA -0.183 3.989 4.170 0.003 0.000 0.245 271 I C 2.077 178.193 176.117 -0.001 0.000 1.104 271 I CA 0.573 61.845 61.300 -0.046 0.000 1.397 271 I CB 0.050 37.934 38.000 -0.194 0.000 1.072 271 I HN -0.058 nan 8.210 nan 0.000 0.417 272 V N 0.895 120.793 119.914 -0.026 0.000 2.591 272 V HA -0.180 3.942 4.120 0.003 0.000 0.249 272 V C 1.826 178.008 176.094 0.147 0.000 1.053 272 V CA 1.704 64.004 62.300 0.001 0.000 1.068 272 V CB -0.896 30.875 31.823 -0.087 0.000 0.689 272 V HN 0.451 nan 8.190 nan 0.000 0.462 273 N N -0.333 118.440 118.700 0.121 0.000 2.058 273 N HA -0.257 4.486 4.740 0.003 0.000 0.191 273 N C 1.926 177.547 175.510 0.184 0.000 1.037 273 N CA 1.754 54.883 53.050 0.131 0.000 0.848 273 N CB -0.363 38.182 38.487 0.096 0.000 1.021 273 N HN 0.549 nan 8.380 nan 0.000 0.422 274 Y N 0.374 120.727 120.300 0.089 0.000 2.151 274 Y HA -0.329 4.223 4.550 0.003 0.000 0.284 274 Y C 2.291 178.298 175.900 0.178 0.000 1.166 274 Y CA 1.599 59.766 58.100 0.111 0.000 1.163 274 Y CB -0.341 38.166 38.460 0.079 0.000 0.974 274 Y HN 0.203 nan 8.280 nan 0.000 0.511 275 Y N 0.438 120.886 120.300 0.247 0.000 2.231 275 Y HA -0.086 4.466 4.550 0.003 0.000 0.294 275 Y C 2.192 178.171 175.900 0.132 0.000 1.120 275 Y CA 1.596 59.808 58.100 0.187 0.000 1.141 275 Y CB -0.723 37.813 38.460 0.127 0.000 1.022 275 Y HN 0.038 nan 8.280 nan 0.000 0.523 276 N N 0.406 119.311 118.700 0.341 0.000 2.094 276 N HA -0.166 4.576 4.740 0.003 0.000 0.191 276 N C 1.402 176.927 175.510 0.024 0.000 1.023 276 N CA 1.824 54.977 53.050 0.172 0.000 0.857 276 N CB -0.698 37.901 38.487 0.187 0.000 1.013 276 N HN 0.453 nan 8.380 nan 0.000 0.426 277 S N -0.697 115.015 115.700 0.019 0.000 2.602 277 S HA 0.100 4.572 4.470 0.003 0.000 0.246 277 S C 0.001 174.530 174.600 -0.118 0.000 1.009 277 S CA -0.773 57.397 58.200 -0.050 0.000 1.052 277 S CB -0.796 62.376 63.200 -0.046 0.000 0.778 277 S HN 0.273 nan 8.310 nan 0.000 0.455 278 Y N 3.254 123.410 120.300 -0.240 0.000 2.304 278 Y HA 0.300 4.852 4.550 0.004 0.000 0.327 278 Y C 0.770 176.536 175.900 -0.224 0.000 1.209 278 Y CA -0.881 57.038 58.100 -0.302 0.000 1.299 278 Y CB 0.850 39.141 38.460 -0.282 0.000 1.249 278 Y HN 0.286 nan 8.280 nan 0.000 0.519 279 K N 6.671 126.504 120.400 -0.946 0.000 2.737 279 K HA 0.161 4.484 4.320 0.003 0.000 0.251 279 K C -1.057 175.229 176.600 -0.523 0.000 1.280 279 K CA -0.324 55.571 56.287 -0.654 0.000 1.219 279 K CB -0.449 31.665 32.500 -0.643 0.000 1.587 279 K HN 0.488 nan 8.250 nan 0.000 0.279 280 L N 3.896 124.969 121.223 -0.250 0.000 2.500 280 L HA 0.142 4.484 4.340 0.003 0.000 0.272 280 L C -1.924 174.882 176.870 -0.106 0.000 1.149 280 L CA -1.479 53.315 54.840 -0.077 0.000 0.897 280 L CB 0.079 42.156 42.059 0.028 0.000 1.178 280 L HN 0.460 nan 8.230 nan 0.000 0.473 281 P HA 0.340 nan 4.420 nan 0.000 0.274 281 P C -2.728 174.525 177.300 -0.079 0.000 1.246 281 P CA -1.428 61.611 63.100 -0.102 0.000 0.795 281 P CB -0.377 31.254 31.700 -0.114 0.000 1.006 282 P HA 0.201 nan 4.420 nan 0.000 0.276 282 P C 0.029 177.290 177.300 -0.065 0.000 1.230 282 P CA -0.321 62.745 63.100 -0.058 0.000 0.776 282 P CB 0.244 31.916 31.700 -0.047 0.000 0.888 283 R N 2.606 123.068 120.500 -0.064 0.000 3.955 283 R HA 0.240 4.582 4.340 0.003 0.000 0.170 283 R C 0.852 177.107 176.300 -0.074 0.000 1.821 283 R CA 0.638 56.695 56.100 -0.072 0.000 1.329 283 R CB -1.865 28.405 30.300 -0.050 0.000 1.345 283 R HN 0.724 nan 8.270 nan 0.000 0.763 284 G N 0.862 109.615 108.800 -0.079 0.000 4.130 284 G HA2 -0.066 3.896 3.960 0.003 0.000 0.162 284 G HA3 -0.066 3.896 3.960 0.003 0.000 0.162 284 G C 0.602 175.471 174.900 -0.052 0.000 1.099 284 G CA -0.378 44.680 45.100 -0.070 0.000 0.889 284 G HN 0.362 nan 8.290 nan 0.000 0.547 285 K N 0.432 120.807 120.400 -0.041 0.000 2.360 285 K HA 0.130 4.452 4.320 0.003 0.000 0.201 285 K C 2.150 178.711 176.600 -0.065 0.000 1.046 285 K CA 0.637 56.919 56.287 -0.009 0.000 0.945 285 K CB -0.128 32.411 32.500 0.066 0.000 0.750 285 K HN 0.374 nan 8.250 nan 0.000 0.464 286 I N 0.093 120.566 120.570 -0.162 0.000 2.118 286 I HA -0.353 3.819 4.170 0.003 0.000 0.241 286 I C 2.265 178.047 176.117 -0.558 0.000 1.070 286 I CA 1.494 62.556 61.300 -0.397 0.000 1.327 286 I CB -0.291 37.405 38.000 -0.508 0.000 1.034 286 I HN 0.168 nan 8.210 nan 0.000 0.405 287 Y N 1.358 121.393 120.300 -0.442 0.000 2.421 287 Y HA -0.185 4.367 4.550 0.003 0.000 0.292 287 Y C 2.303 178.083 175.900 -0.200 0.000 1.136 287 Y CA 1.303 59.198 58.100 -0.342 0.000 1.255 287 Y CB -0.081 38.262 38.460 -0.194 0.000 0.991 287 Y HN 0.211 nan 8.280 nan 0.000 0.552 288 S N -1.467 114.206 115.700 -0.046 0.000 2.583 288 S HA 0.073 4.545 4.470 0.003 0.000 0.239 288 S C 0.676 175.207 174.600 -0.115 0.000 0.966 288 S CA -0.227 57.940 58.200 -0.055 0.000 0.973 288 S CB -0.670 62.536 63.200 0.011 0.000 0.794 288 S HN 0.614 nan 8.310 nan 0.000 0.463 289 Y N 0.378 120.517 120.300 -0.269 0.000 2.652 289 Y HA 0.411 4.963 4.550 0.003 0.000 0.275 289 Y C 1.087 177.001 175.900 0.024 0.000 1.133 289 Y CA -0.507 57.424 58.100 -0.282 0.000 1.246 289 Y CB -0.251 37.999 38.460 -0.350 0.000 1.334 289 Y HN 0.129 nan 8.280 nan 0.000 0.493 290 F N 0.827 120.499 119.950 -0.463 0.000 2.065 290 F HA -0.222 4.307 4.527 0.004 0.000 0.298 290 F C 2.460 178.023 175.800 -0.396 0.000 1.112 290 F CA 1.785 59.492 58.000 -0.489 0.000 1.212 290 F CB -1.295 37.495 39.000 -0.350 0.000 0.975 290 F HN -0.006 nan 8.300 nan 0.000 0.476 291 V N 0.406 120.239 119.914 -0.135 0.000 2.237 291 V HA -0.290 3.832 4.120 0.003 0.000 0.245 291 V C 2.535 178.549 176.094 -0.133 0.000 1.046 291 V CA 2.007 64.213 62.300 -0.158 0.000 1.007 291 V CB -0.851 30.859 31.823 -0.189 0.000 0.638 291 V HN 0.248 nan 8.190 nan 0.000 0.445 292 K N 0.847 121.169 120.400 -0.130 0.000 2.117 292 K HA -0.333 3.990 4.320 0.003 0.000 0.215 292 K C 1.887 178.423 176.600 -0.106 0.000 1.053 292 K CA 2.705 58.927 56.287 -0.108 0.000 0.935 292 K CB -0.433 31.995 32.500 -0.121 0.000 0.719 292 K HN 0.487 nan 8.250 nan 0.000 0.460 293 A N -1.342 121.370 122.820 -0.180 0.000 1.920 293 A HA 0.297 4.619 4.320 0.003 0.000 0.209 293 A C 1.642 179.142 177.584 -0.140 0.000 1.229 293 A CA 1.344 53.281 52.037 -0.167 0.000 0.671 293 A CB 0.309 19.136 19.000 -0.288 0.000 0.886 293 A HN 0.590 nan 8.150 nan 0.000 0.461 294 G N -1.403 107.290 108.800 -0.179 0.000 3.268 294 G HA2 0.061 4.023 3.960 0.003 0.000 0.220 294 G HA3 0.061 4.023 3.960 0.003 0.000 0.220 294 G C -0.091 174.723 174.900 -0.143 0.000 0.942 294 G CA -0.237 44.791 45.100 -0.119 0.000 0.918 294 G HN 0.246 nan 8.290 nan 0.000 0.658 295 L N 2.568 123.632 121.223 -0.264 0.000 2.399 295 L HA 0.325 4.667 4.340 0.003 0.000 0.257 295 L C 1.710 178.461 176.870 -0.200 0.000 1.236 295 L CA -0.361 54.277 54.840 -0.336 0.000 1.144 295 L CB 0.554 42.179 42.059 -0.723 0.000 1.379 295 L HN 0.121 nan 8.230 nan 0.000 0.414 296 S N 0.677 116.318 115.700 -0.099 0.000 2.329 296 S HA -0.109 4.364 4.470 0.003 0.000 0.215 296 S C 1.672 176.254 174.600 -0.030 0.000 1.031 296 S CA 0.958 59.122 58.200 -0.061 0.000 0.985 296 S CB -0.025 63.154 63.200 -0.035 0.000 0.917 296 S HN 0.550 nan 8.310 nan 0.000 0.441 297 K N 0.840 121.234 120.400 -0.010 0.000 2.588 297 K HA -0.063 4.259 4.320 0.003 0.000 0.196 297 K C 1.198 177.816 176.600 0.030 0.000 1.044 297 K CA 0.636 56.932 56.287 0.016 0.000 0.934 297 K CB -0.286 32.231 32.500 0.029 0.000 0.773 297 K HN 0.348 nan 8.250 nan 0.000 0.489 298 L N -1.043 120.185 121.223 0.009 0.000 2.577 298 L HA -0.053 4.289 4.340 0.003 0.000 0.225 298 L C 2.452 179.468 176.870 0.243 0.000 1.053 298 L CA 0.446 55.328 54.840 0.069 0.000 0.866 298 L CB -0.297 41.626 42.059 -0.227 0.000 1.132 298 L HN 0.239 nan 8.230 nan 0.000 0.486 299 T N -1.895 112.792 114.554 0.221 0.000 2.680 299 T HA -0.270 4.082 4.350 0.003 0.000 0.268 299 T C 1.503 176.328 174.700 0.208 0.000 1.033 299 T CA 2.152 64.371 62.100 0.199 0.000 1.152 299 T CB -0.492 68.387 68.868 0.019 0.000 0.859 299 T HN 0.154 nan 8.240 nan 0.000 0.452 300 N N 1.934 120.730 118.700 0.159 0.000 2.550 300 N HA 0.071 4.813 4.740 0.003 0.000 0.186 300 N C -0.124 175.473 175.510 0.145 0.000 1.110 300 N CA 0.800 53.933 53.050 0.138 0.000 0.912 300 N CB 0.052 38.599 38.487 0.100 0.000 0.968 300 N HN 0.753 nan 8.380 nan 0.000 0.448 301 S N -0.726 115.088 115.700 0.190 0.000 2.524 301 S HA 0.487 4.959 4.470 0.003 0.000 0.227 301 S C 0.434 175.240 174.600 0.343 0.000 1.304 301 S CA -0.701 57.631 58.200 0.219 0.000 1.185 301 S CB 0.365 63.675 63.200 0.183 0.000 1.104 301 S HN 0.038 nan 8.310 nan 0.000 0.475 302 I N 0.869 121.620 120.570 0.301 0.000 4.770 302 I HA 0.142 4.314 4.170 0.003 0.000 0.327 302 I C 0.813 177.121 176.117 0.318 0.000 1.271 302 I CA -0.131 61.352 61.300 0.306 0.000 1.320 302 I CB 0.304 38.372 38.000 0.115 0.000 1.319 302 I HN 0.431 nan 8.210 nan 0.000 0.462 303 N N 1.967 120.804 118.700 0.229 0.000 2.551 303 N HA -0.058 4.684 4.740 0.003 0.000 0.199 303 N C 0.959 176.613 175.510 0.241 0.000 1.277 303 N CA 0.710 53.878 53.050 0.196 0.000 0.870 303 N CB 0.024 38.583 38.487 0.121 0.000 1.028 303 N HN 0.468 nan 8.380 nan 0.000 0.452 304 E N -0.721 119.695 120.200 0.360 0.000 2.474 304 E HA 0.045 4.397 4.350 0.003 0.000 0.194 304 E C -0.189 176.512 176.600 0.168 0.000 1.041 304 E CA 0.202 56.746 56.400 0.240 0.000 0.874 304 E CB 0.286 30.094 29.700 0.179 0.000 0.914 304 E HN 0.166 nan 8.360 nan 0.000 0.498 305 F N 0.000 120.054 119.950 0.174 0.000 2.286 305 F HA 0.000 4.529 4.527 0.004 0.000 0.279 305 F CA 0.000 58.137 58.000 0.228 0.000 1.383 305 F CB 0.000 39.142 39.000 0.237 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574