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 3mme_1_B DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQTITISc NGTSGGFDSV SWYQQSPGKA PKVMVFDVSH DATA SEQUENCE RPSGISNRFS GSKSGNTASL TISGLHIEDE GDYFcSSLTD RSRIFGGGTK DATA SEQUENCE VTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGSTV DATA SEQUENCE EKTVAPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.620 177.584 0.060 0.000 1.274 3 A CA 0.000 52.077 52.037 0.067 0.000 0.836 3 A CB 0.000 19.049 19.000 0.081 0.000 0.831 4 L N 1.245 122.507 121.223 0.064 0.000 2.461 4 L HA 0.364 4.700 4.340 -0.006 0.000 0.272 4 L C 0.367 177.276 176.870 0.064 0.000 1.197 4 L CA 0.110 54.980 54.840 0.050 0.000 0.836 4 L CB 0.783 42.857 42.059 0.026 0.000 1.105 4 L HN 0.745 nan 8.230 nan 0.000 0.477 5 T N 2.845 117.432 114.554 0.055 0.000 2.770 5 T HA 0.391 4.738 4.350 -0.006 0.000 0.297 5 T C -0.324 174.416 174.700 0.068 0.000 0.997 5 T CA -0.619 61.516 62.100 0.058 0.000 0.949 5 T CB 0.967 69.862 68.868 0.046 0.000 0.941 5 T HN 0.482 nan 8.240 nan 0.000 0.457 6 Q N 2.897 122.741 119.800 0.072 0.000 2.348 6 Q HA 0.486 4.822 4.340 -0.006 0.000 0.271 6 Q C -2.376 173.653 176.000 0.049 0.000 1.067 6 Q CA -2.432 53.421 55.803 0.083 0.000 0.839 6 Q CB 1.396 30.198 28.738 0.108 0.000 1.354 6 Q HN 0.381 nan 8.270 nan 0.000 0.447 7 P HA -0.016 nan 4.420 nan 0.000 0.269 7 P C -0.361 176.937 177.300 -0.004 0.000 1.215 7 P CA 0.171 63.276 63.100 0.007 0.000 0.780 7 P CB 0.755 32.451 31.700 -0.006 0.000 0.898 8 A N 1.650 124.459 122.820 -0.019 0.000 1.898 8 A HA 0.003 4.319 4.320 -0.006 0.000 0.216 8 A C 1.180 178.738 177.584 -0.043 0.000 1.181 8 A CA 1.660 53.680 52.037 -0.028 0.000 0.620 8 A CB -0.480 18.501 19.000 -0.032 0.000 0.819 8 A HN 0.618 nan 8.150 nan 0.000 0.442 9 S N -1.701 113.965 115.700 -0.057 0.000 2.543 9 S HA 0.503 4.969 4.470 -0.006 0.000 0.271 9 S C -1.132 173.419 174.600 -0.081 0.000 1.148 9 S CA 0.010 58.166 58.200 -0.073 0.000 0.914 9 S CB 1.541 64.683 63.200 -0.097 0.000 1.096 9 S HN 1.345 nan 8.310 nan 0.000 0.471 10 V N 1.886 121.750 119.914 -0.083 0.000 2.656 10 V HA 0.985 5.102 4.120 -0.006 0.000 0.307 10 V C -0.663 175.373 176.094 -0.097 0.000 1.051 10 V CA -0.321 61.923 62.300 -0.093 0.000 0.893 10 V CB 1.630 33.392 31.823 -0.102 0.000 0.999 10 V HN 0.787 nan 8.190 nan 0.000 0.426 11 S N 2.636 118.281 115.700 -0.092 0.000 2.536 11 S HA 0.993 5.459 4.470 -0.006 0.000 0.287 11 S C 0.002 174.567 174.600 -0.059 0.000 1.101 11 S CA -0.167 57.987 58.200 -0.077 0.000 0.950 11 S CB 1.761 64.911 63.200 -0.084 0.000 1.056 11 S HN 1.644 nan 8.310 nan 0.000 0.481 12 G N 0.668 109.444 108.800 -0.040 0.000 2.698 12 G HA2 0.567 4.523 3.960 -0.006 0.000 0.293 12 G HA3 0.567 4.523 3.960 -0.006 0.000 0.293 12 G C -1.154 173.744 174.900 -0.003 0.000 1.437 12 G CA -0.588 44.491 45.100 -0.034 0.000 0.852 12 G HN 0.593 nan 8.290 nan 0.000 0.499 13 S N 1.168 116.870 115.700 0.003 0.000 2.601 13 S HA 0.534 5.000 4.470 -0.006 0.000 0.271 13 S C -2.304 172.306 174.600 0.016 0.000 1.305 13 S CA -0.743 57.471 58.200 0.023 0.000 1.022 13 S CB 1.363 64.576 63.200 0.022 0.000 0.940 13 S HN 0.413 nan 8.310 nan 0.000 0.525 14 P HA 0.146 nan 4.420 nan 0.000 0.264 14 P C 0.967 178.295 177.300 0.047 0.000 1.183 14 P CA 1.097 64.234 63.100 0.061 0.000 0.763 14 P CB 0.124 31.870 31.700 0.077 0.000 0.807 15 G N 1.425 110.256 108.800 0.053 0.000 2.253 15 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.251 15 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.251 15 G C 0.300 175.184 174.900 -0.027 0.000 0.998 15 G CA 0.033 45.150 45.100 0.028 0.000 0.621 15 G HN 0.649 nan 8.290 nan 0.000 0.524 16 Q N 1.024 120.800 119.800 -0.040 0.000 2.299 16 Q HA 0.574 4.910 4.340 -0.006 0.000 0.246 16 Q C -0.073 175.866 176.000 -0.102 0.000 0.935 16 Q CA 0.153 55.920 55.803 -0.060 0.000 0.887 16 Q CB 0.605 29.316 28.738 -0.046 0.000 1.223 16 Q HN 0.252 nan 8.270 nan 0.000 0.439 17 T N 3.444 117.935 114.554 -0.105 0.000 2.882 17 T HA 0.573 4.920 4.350 -0.006 0.000 0.287 17 T C -0.342 174.273 174.700 -0.141 0.000 0.992 17 T CA -0.336 61.680 62.100 -0.140 0.000 1.076 17 T CB 0.539 69.332 68.868 -0.125 0.000 0.961 17 T HN 0.475 nan 8.240 nan 0.000 0.490 18 I N 0.907 121.368 120.570 -0.182 0.000 3.095 18 I HA 0.498 4.664 4.170 -0.006 0.000 0.310 18 I C -0.763 175.231 176.117 -0.204 0.000 1.196 18 I CA -0.756 60.437 61.300 -0.178 0.000 0.985 18 I CB 2.862 40.748 38.000 -0.189 0.000 1.250 18 I HN 0.555 nan 8.210 nan 0.000 0.446 19 T N 4.458 118.904 114.554 -0.181 0.000 3.071 19 T HA 0.552 4.898 4.350 -0.006 0.000 0.311 19 T C -0.735 173.867 174.700 -0.163 0.000 1.042 19 T CA -0.334 61.654 62.100 -0.187 0.000 1.028 19 T CB 1.335 70.120 68.868 -0.139 0.000 1.068 19 T HN 0.203 nan 8.240 nan 0.000 0.451 20 I N 3.087 123.535 120.570 -0.203 0.000 2.359 20 I HA 0.436 4.603 4.170 -0.006 0.000 0.294 20 I C 0.893 177.007 176.117 -0.006 0.000 0.987 20 I CA -0.692 60.543 61.300 -0.108 0.000 1.225 20 I CB 1.649 39.580 38.000 -0.116 0.000 1.366 20 I HN 0.677 nan 8.210 nan 0.000 0.466 21 S N 4.247 119.991 115.700 0.075 0.000 2.672 21 S HA 0.457 4.923 4.470 -0.006 0.000 0.276 21 S C -0.325 174.425 174.600 0.249 0.000 1.207 21 S CA -0.667 57.614 58.200 0.137 0.000 1.002 21 S CB 1.835 65.078 63.200 0.072 0.000 0.998 21 S HN 0.787 nan 8.310 nan 0.000 0.542 22 c N 2.955 121.695 118.600 0.234 0.000 3.493 22 c HA 0.408 4.974 4.570 -0.006 0.000 0.228 22 c C -0.193 173.958 174.090 0.102 0.000 1.227 22 c CA -0.758 55.681 56.329 0.184 0.000 1.291 22 c CB -1.689 40.933 42.510 0.187 0.000 1.820 22 c HN 0.960 nan 8.230 nan 0.000 0.547 23 N N 1.864 120.611 118.700 0.079 0.000 2.434 23 N HA 0.339 5.076 4.740 -0.006 0.000 0.268 23 N C 0.461 175.997 175.510 0.042 0.000 1.256 23 N CA 1.253 54.336 53.050 0.054 0.000 0.914 23 N CB 1.211 39.724 38.487 0.044 0.000 1.088 23 N HN 0.879 nan 8.380 nan 0.000 0.478 24 G N 1.128 109.949 108.800 0.036 0.000 3.251 24 G HA2 0.553 4.510 3.960 -0.006 0.000 0.248 24 G HA3 0.553 4.510 3.960 -0.006 0.000 0.248 24 G C -0.525 174.390 174.900 0.024 0.000 1.320 24 G CA -0.300 44.818 45.100 0.029 0.000 0.982 24 G HN 0.526 nan 8.290 nan 0.000 0.575 25 T N -2.749 111.818 114.554 0.022 0.000 2.807 25 T HA 0.567 4.913 4.350 -0.006 0.000 0.277 25 T C 0.299 175.001 174.700 0.005 0.000 1.006 25 T CA 0.137 62.246 62.100 0.015 0.000 1.006 25 T CB 1.092 69.970 68.868 0.016 0.000 1.274 25 T HN 1.074 nan 8.240 nan 0.000 0.569 26 S N 0.138 115.832 115.700 -0.009 0.000 2.700 26 S HA 0.478 4.944 4.470 -0.006 0.000 0.321 26 S C 1.623 176.190 174.600 -0.055 0.000 1.161 26 S CA -0.203 57.974 58.200 -0.038 0.000 1.078 26 S CB -0.696 62.480 63.200 -0.040 0.000 1.302 26 S HN 2.042 nan 8.310 nan 0.000 0.540 27 G N 3.183 111.992 108.800 0.015 0.000 2.382 27 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.259 27 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.259 27 G C 0.926 175.761 174.900 -0.109 0.000 1.009 27 G CA 0.325 45.408 45.100 -0.028 0.000 0.625 27 G HN 1.245 nan 8.290 nan 0.000 0.541 28 G N -0.939 107.734 108.800 -0.212 0.000 2.744 28 G HA2 0.506 4.462 3.960 -0.006 0.000 0.211 28 G HA3 0.506 4.462 3.960 -0.006 0.000 0.211 28 G C 0.313 174.679 174.900 -0.889 0.000 1.146 28 G CA 0.555 45.311 45.100 -0.572 0.000 0.787 28 G HN 0.524 nan 8.290 nan 0.000 0.534 29 F N -0.899 119.055 119.950 0.006 0.000 2.650 29 F HA 0.453 4.978 4.527 -0.005 0.000 0.320 29 F C -1.033 174.779 175.800 0.021 0.000 1.091 29 F CA -1.410 56.597 58.000 0.011 0.000 0.962 29 F CB 1.566 40.569 39.000 0.004 0.000 1.363 29 F HN -0.225 nan 8.300 nan 0.000 0.482 30 D N -0.080 120.463 120.400 0.238 0.000 3.123 30 D HA 0.268 4.904 4.640 -0.006 0.000 0.305 30 D C -0.418 175.977 176.300 0.159 0.000 1.373 30 D CA 0.089 54.187 54.000 0.163 0.000 0.889 30 D CB 0.439 41.318 40.800 0.131 0.000 1.070 30 D HN 0.309 nan 8.370 nan 0.000 0.494 31 S N 0.076 115.866 115.700 0.150 0.000 2.457 31 S HA 0.195 4.661 4.470 -0.006 0.000 0.237 31 S C 0.080 174.707 174.600 0.045 0.000 1.213 31 S CA -0.488 57.763 58.200 0.084 0.000 1.218 31 S CB 0.610 63.807 63.200 -0.005 0.000 0.922 31 S HN 0.053 nan 8.310 nan 0.000 0.488 32 V N 3.231 123.182 119.914 0.061 0.000 2.407 32 V HA 0.529 4.645 4.120 -0.006 0.000 0.278 32 V C 0.414 176.489 176.094 -0.032 0.000 1.037 32 V CA -0.399 61.886 62.300 -0.026 0.000 0.900 32 V CB 1.227 33.044 31.823 -0.009 0.000 0.983 32 V HN 0.625 nan 8.190 nan 0.000 0.459 33 S N 3.438 119.037 115.700 -0.169 0.000 2.648 33 S HA 0.809 5.276 4.470 -0.006 0.000 0.305 33 S C -1.465 172.844 174.600 -0.484 0.000 1.094 33 S CA -0.839 57.248 58.200 -0.189 0.000 0.983 33 S CB 1.661 64.755 63.200 -0.176 0.000 1.101 33 S HN 0.535 nan 8.310 nan 0.000 0.514 34 W N 0.203 121.317 121.300 -0.310 0.000 2.739 34 W HA 0.608 5.263 4.660 -0.009 0.000 0.331 34 W C -1.728 174.584 176.519 -0.346 0.000 1.049 34 W CA -0.619 56.643 57.345 -0.139 0.000 1.234 34 W CB 1.358 30.849 29.460 0.051 0.000 1.404 34 W HN 0.644 nan 8.180 nan 0.000 0.477 35 Y N 1.634 122.201 120.300 0.445 0.000 2.338 35 Y HA 0.287 4.834 4.550 -0.005 0.000 0.333 35 Y C 0.138 176.142 175.900 0.174 0.000 0.968 35 Y CA -1.331 56.935 58.100 0.277 0.000 1.123 35 Y CB 1.703 40.308 38.460 0.242 0.000 1.165 35 Y HN 0.311 nan 8.280 nan 0.000 0.452 36 Q N 3.704 123.527 119.800 0.038 0.000 2.279 36 Q HA 0.213 4.549 4.340 -0.006 0.000 0.256 36 Q C -0.925 174.994 176.000 -0.134 0.000 0.937 36 Q CA -0.545 55.003 55.803 -0.424 0.000 0.933 36 Q CB 1.157 29.595 28.738 -0.501 0.000 1.189 36 Q HN 0.815 nan 8.270 nan 0.000 0.417 37 Q N 3.054 122.790 119.800 -0.106 0.000 2.571 37 Q HA 0.278 4.614 4.340 -0.006 0.000 0.243 37 Q C -1.200 174.812 176.000 0.020 0.000 1.055 37 Q CA -0.331 55.498 55.803 0.044 0.000 0.815 37 Q CB 1.130 30.008 28.738 0.232 0.000 1.151 37 Q HN 0.677 nan 8.270 nan 0.000 0.519 38 S N 4.130 119.835 115.700 0.008 0.000 2.572 38 S HA 0.214 4.680 4.470 -0.006 0.000 0.279 38 S C -2.273 172.361 174.600 0.057 0.000 1.341 38 S CA -0.812 57.413 58.200 0.042 0.000 1.043 38 S CB 0.367 63.595 63.200 0.047 0.000 0.887 38 S HN 0.568 nan 8.310 nan 0.000 0.516 39 P HA 0.029 nan 4.420 nan 0.000 0.261 39 P C 0.722 178.056 177.300 0.056 0.000 1.173 39 P CA 0.862 64.006 63.100 0.074 0.000 0.760 39 P CB -0.238 31.514 31.700 0.086 0.000 0.783 40 G N 1.967 110.796 108.800 0.050 0.000 2.321 40 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.287 40 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.287 40 G C 0.079 174.994 174.900 0.024 0.000 1.018 40 G CA 0.454 45.575 45.100 0.035 0.000 0.855 40 G HN 0.591 nan 8.290 nan 0.000 0.507 41 K N -1.019 119.394 120.400 0.022 0.000 2.261 41 K HA 0.838 5.154 4.320 -0.006 0.000 0.242 41 K C 0.157 176.755 176.600 -0.003 0.000 1.083 41 K CA -0.446 55.848 56.287 0.012 0.000 0.880 41 K CB 1.536 34.048 32.500 0.020 0.000 1.353 41 K HN 0.477 nan 8.250 nan 0.000 0.486 42 A N 1.468 124.282 122.820 -0.010 0.000 2.303 42 A HA 0.567 4.883 4.320 -0.006 0.000 0.317 42 A C -2.404 175.169 177.584 -0.019 0.000 1.149 42 A CA -1.439 50.580 52.037 -0.030 0.000 0.822 42 A CB -0.095 18.887 19.000 -0.031 0.000 1.131 42 A HN 0.361 nan 8.150 nan 0.000 0.493 43 P HA 0.209 nan 4.420 nan 0.000 0.270 43 P C -0.645 176.697 177.300 0.070 0.000 1.221 43 P CA 0.066 63.168 63.100 0.003 0.000 0.788 43 P CB 0.345 31.983 31.700 -0.103 0.000 0.904 44 K N 0.511 121.002 120.400 0.151 0.000 2.553 44 K HA 0.324 4.641 4.320 -0.006 0.000 0.250 44 K C -1.350 175.365 176.600 0.192 0.000 0.953 44 K CA -0.758 55.611 56.287 0.138 0.000 0.800 44 K CB 1.389 33.915 32.500 0.043 0.000 1.243 44 K HN 0.126 nan 8.250 nan 0.000 0.435 45 V N 5.144 125.178 119.914 0.201 0.000 2.529 45 V HA 0.020 4.136 4.120 -0.006 0.000 0.292 45 V C 1.060 177.160 176.094 0.009 0.000 1.028 45 V CA -0.051 62.292 62.300 0.072 0.000 1.074 45 V CB 0.646 32.539 31.823 0.116 0.000 0.958 45 V HN 0.846 nan 8.190 nan 0.000 0.481 46 M N 4.087 123.668 119.600 -0.033 0.000 2.740 46 M HA 0.345 4.821 4.480 -0.006 0.000 0.253 46 M C 0.035 176.327 176.300 -0.014 0.000 1.341 46 M CA 0.757 55.998 55.300 -0.099 0.000 1.176 46 M CB 0.715 33.218 32.600 -0.162 0.000 1.310 46 M HN 0.475 nan 8.290 nan 0.000 0.531 47 V N 1.220 121.180 119.914 0.077 0.000 2.932 47 V HA 0.546 4.663 4.120 -0.006 0.000 0.307 47 V C -1.379 174.806 176.094 0.151 0.000 1.147 47 V CA -0.967 61.381 62.300 0.081 0.000 0.951 47 V CB 2.818 34.734 31.823 0.155 0.000 1.031 47 V HN 0.315 nan 8.190 nan 0.000 0.426 48 F N 0.101 120.112 119.950 0.102 0.000 2.650 48 F HA 0.777 5.302 4.527 -0.004 0.000 0.320 48 F C 0.131 176.006 175.800 0.124 0.000 1.091 48 F CA -1.244 56.794 58.000 0.063 0.000 0.962 48 F CB 1.136 40.146 39.000 0.017 0.000 1.363 48 F HN 0.471 nan 8.300 nan 0.000 0.482 49 D N 1.131 121.758 120.400 0.379 0.000 2.733 49 D HA -0.155 4.481 4.640 -0.006 0.000 0.232 49 D C 0.959 177.371 176.300 0.186 0.000 1.161 49 D CA 1.361 55.523 54.000 0.271 0.000 0.653 49 D CB -0.971 40.033 40.800 0.340 0.000 1.052 49 D HN 0.917 nan 8.370 nan 0.000 0.424 50 V N -2.603 117.409 119.914 0.164 0.000 0.458 50 V HA -0.420 3.696 4.120 -0.006 0.000 0.092 50 V C 1.764 177.926 176.094 0.114 0.000 2.493 50 V CA 2.821 65.221 62.300 0.166 0.000 3.690 50 V CB -1.640 30.262 31.823 0.132 0.000 0.966 50 V HN 0.599 nan 8.190 nan 0.000 1.014 51 S N -2.059 113.642 115.700 0.001 0.000 2.679 51 S HA 0.305 4.771 4.470 -0.006 0.000 0.258 51 S C 0.150 174.576 174.600 -0.289 0.000 1.068 51 S CA 0.275 58.397 58.200 -0.131 0.000 1.115 51 S CB 0.249 63.346 63.200 -0.172 0.000 1.078 51 S HN 0.786 nan 8.310 nan 0.000 0.603 52 H N 2.005 120.864 119.070 -0.352 0.000 2.562 52 H HA 0.577 5.129 4.556 -0.005 0.000 0.352 52 H C 0.105 175.020 175.328 -0.688 0.000 1.125 52 H CA 0.069 55.779 56.048 -0.564 0.000 1.379 52 H CB 0.625 29.906 29.762 -0.801 0.000 1.464 52 H HN 0.164 nan 8.280 nan 0.000 0.563 53 R N 3.483 123.821 120.500 -0.271 0.000 2.387 53 R HA 0.289 4.625 4.340 -0.006 0.000 0.314 53 R C -2.454 173.877 176.300 0.053 0.000 0.958 53 R CA -1.996 54.035 56.100 -0.116 0.000 0.846 53 R CB 1.114 31.396 30.300 -0.029 0.000 1.147 53 R HN 0.504 nan 8.270 nan 0.000 0.447 54 P HA -0.068 nan 4.420 nan 0.000 0.268 54 P C -0.241 177.153 177.300 0.156 0.000 1.208 54 P CA -0.063 63.225 63.100 0.314 0.000 0.777 54 P CB 0.664 32.524 31.700 0.267 0.000 0.875 55 S N 1.454 117.236 115.700 0.137 0.000 2.558 55 S HA 0.300 4.766 4.470 -0.006 0.000 0.293 55 S C 1.332 175.973 174.600 0.069 0.000 1.292 55 S CA 0.931 59.184 58.200 0.090 0.000 1.063 55 S CB -1.113 62.132 63.200 0.075 0.000 0.831 55 S HN 0.917 nan 8.310 nan 0.000 0.499 56 G N 3.675 112.510 108.800 0.059 0.000 2.137 56 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.237 56 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.237 56 G C -0.012 174.917 174.900 0.048 0.000 1.002 56 G CA 0.197 45.328 45.100 0.050 0.000 0.702 56 G HN 0.725 nan 8.290 nan 0.000 0.515 57 I N 1.261 121.860 120.570 0.049 0.000 2.378 57 I HA 0.342 4.509 4.170 -0.006 0.000 0.291 57 I C 1.083 177.247 176.117 0.079 0.000 0.992 57 I CA -0.681 60.640 61.300 0.035 0.000 1.154 57 I CB 1.691 39.687 38.000 -0.008 0.000 1.315 57 I HN 0.149 nan 8.210 nan 0.000 0.448 58 S N 3.915 119.694 115.700 0.131 0.000 2.542 58 S HA -0.074 4.392 4.470 -0.006 0.000 0.287 58 S C 1.212 175.916 174.600 0.173 0.000 1.315 58 S CA -0.018 58.290 58.200 0.180 0.000 1.037 58 S CB 0.259 63.618 63.200 0.265 0.000 0.822 58 S HN 0.595 nan 8.310 nan 0.000 0.513 59 N N 2.731 121.492 118.700 0.102 0.000 2.512 59 N HA 0.008 4.744 4.740 -0.006 0.000 0.183 59 N C 1.406 176.929 175.510 0.022 0.000 1.073 59 N CA 0.550 53.632 53.050 0.053 0.000 0.911 59 N CB -0.100 38.402 38.487 0.025 0.000 0.964 59 N HN 0.524 nan 8.380 nan 0.000 0.447 60 R N -0.401 120.107 120.500 0.014 0.000 2.189 60 R HA 0.060 4.396 4.340 -0.006 0.000 0.218 60 R C -0.142 175.992 176.300 -0.276 0.000 1.074 60 R CA 0.397 56.399 56.100 -0.164 0.000 0.991 60 R CB -0.187 29.936 30.300 -0.294 0.000 0.883 60 R HN 0.124 nan 8.270 nan 0.000 0.457 61 F N 1.043 120.934 119.950 -0.098 0.000 2.420 61 F HA 0.188 4.711 4.527 -0.007 0.000 0.352 61 F C 0.636 176.351 175.800 -0.141 0.000 1.108 61 F CA -0.210 57.716 58.000 -0.124 0.000 1.162 61 F CB 1.430 40.386 39.000 -0.074 0.000 1.118 61 F HN -0.186 nan 8.300 nan 0.000 0.510 62 S N 2.499 118.162 115.700 -0.062 0.000 2.549 62 S HA 0.891 5.357 4.470 -0.006 0.000 0.280 62 S C -0.626 173.875 174.600 -0.166 0.000 1.109 62 S CA -0.480 57.656 58.200 -0.107 0.000 0.905 62 S CB 1.659 64.785 63.200 -0.123 0.000 1.081 62 S HN 0.909 nan 8.310 nan 0.000 0.477 63 G N 1.408 110.129 108.800 -0.132 0.000 2.524 63 G HA2 0.707 4.663 3.960 -0.006 0.000 0.310 63 G HA3 0.707 4.663 3.960 -0.006 0.000 0.310 63 G C -0.699 174.174 174.900 -0.045 0.000 1.279 63 G CA -0.362 44.672 45.100 -0.109 0.000 0.974 63 G HN 1.389 nan 8.290 nan 0.000 0.484 64 S N 0.366 116.067 115.700 0.002 0.000 2.720 64 S HA 0.869 5.335 4.470 -0.006 0.000 0.287 64 S C -1.151 173.494 174.600 0.076 0.000 1.168 64 S CA -0.926 57.285 58.200 0.018 0.000 0.832 64 S CB 2.697 65.888 63.200 -0.015 0.000 1.166 64 S HN 0.744 nan 8.310 nan 0.000 0.493 65 K N -0.259 120.176 120.400 0.057 0.000 2.562 65 K HA 0.577 4.893 4.320 -0.006 0.000 0.267 65 K C -2.070 174.555 176.600 0.043 0.000 0.938 65 K CA -0.313 56.017 56.287 0.071 0.000 0.840 65 K CB 2.124 34.675 32.500 0.085 0.000 1.390 65 K HN 0.793 nan 8.250 nan 0.000 0.428 66 S N 1.503 117.228 115.700 0.041 0.000 2.614 66 S HA 0.541 5.007 4.470 -0.006 0.000 0.259 66 S C 0.034 174.648 174.600 0.023 0.000 1.118 66 S CA 0.661 58.877 58.200 0.025 0.000 1.065 66 S CB 0.424 63.635 63.200 0.017 0.000 1.121 66 S HN 1.138 nan 8.310 nan 0.000 0.458 67 G N 5.100 113.909 108.800 0.015 0.000 2.565 67 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.295 67 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.295 67 G C 0.070 174.977 174.900 0.013 0.000 1.165 67 G CA 0.397 45.503 45.100 0.009 0.000 0.977 67 G HN 0.717 nan 8.290 nan 0.000 0.546 68 N N 2.396 121.105 118.700 0.015 0.000 2.320 68 N HA 0.321 5.058 4.740 -0.006 0.000 0.237 68 N C -0.233 175.298 175.510 0.035 0.000 1.129 68 N CA 1.076 54.138 53.050 0.020 0.000 0.854 68 N CB 0.527 39.022 38.487 0.013 0.000 1.083 68 N HN 0.820 nan 8.380 nan 0.000 0.504 69 T N -1.373 113.208 114.554 0.045 0.000 3.011 69 T HA 0.727 5.074 4.350 -0.006 0.000 0.303 69 T C -0.280 174.475 174.700 0.092 0.000 0.997 69 T CA -0.876 61.263 62.100 0.065 0.000 1.007 69 T CB 2.096 70.996 68.868 0.053 0.000 1.017 69 T HN 0.094 nan 8.240 nan 0.000 0.443 70 A N 2.581 125.486 122.820 0.142 0.000 2.281 70 A HA 0.980 5.297 4.320 -0.006 0.000 0.329 70 A C 0.095 177.857 177.584 0.296 0.000 1.122 70 A CA -0.860 51.308 52.037 0.219 0.000 0.850 70 A CB 1.005 20.168 19.000 0.272 0.000 1.207 70 A HN 1.328 nan 8.150 nan 0.000 0.495 71 S N -0.178 115.678 115.700 0.259 0.000 2.536 71 S HA 0.613 5.079 4.470 -0.006 0.000 0.271 71 S C -1.283 173.205 174.600 -0.186 0.000 1.134 71 S CA -0.581 57.672 58.200 0.090 0.000 0.897 71 S CB 1.236 64.440 63.200 0.007 0.000 1.094 71 S HN 1.276 nan 8.310 nan 0.000 0.473 72 L N 1.883 122.761 121.223 -0.574 0.000 2.313 72 L HA 0.795 5.131 4.340 -0.006 0.000 0.283 72 L C -0.760 175.811 176.870 -0.497 0.000 1.013 72 L CA 0.297 54.632 54.840 -0.841 0.000 0.816 72 L CB 1.768 42.819 42.059 -1.681 0.000 1.236 72 L HN 0.912 nan 8.230 nan 0.000 0.419 73 T N 6.526 120.853 114.554 -0.379 0.000 2.812 73 T HA 0.604 4.950 4.350 -0.006 0.000 0.282 73 T C -0.383 174.105 174.700 -0.353 0.000 0.990 73 T CA -0.103 61.811 62.100 -0.310 0.000 0.960 73 T CB 0.822 69.556 68.868 -0.223 0.000 0.948 73 T HN 0.430 nan 8.240 nan 0.000 0.438 74 I N 3.607 123.931 120.570 -0.411 0.000 2.405 74 I HA 0.276 4.443 4.170 -0.006 0.000 0.280 74 I C 0.528 176.402 176.117 -0.406 0.000 1.027 74 I CA -0.747 60.222 61.300 -0.552 0.000 1.161 74 I CB 1.243 38.807 38.000 -0.727 0.000 1.300 74 I HN 0.588 nan 8.210 nan 0.000 0.463 75 S N 3.897 119.391 115.700 -0.344 0.000 2.523 75 S HA 0.574 5.040 4.470 -0.006 0.000 0.275 75 S C 0.797 175.238 174.600 -0.264 0.000 1.281 75 S CA -0.126 57.927 58.200 -0.246 0.000 1.050 75 S CB 1.362 64.456 63.200 -0.177 0.000 0.937 75 S HN 1.111 nan 8.310 nan 0.000 0.492 76 G N 2.768 111.447 108.800 -0.202 0.000 2.422 76 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.290 76 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.290 76 G C -0.222 174.476 174.900 -0.337 0.000 1.059 76 G CA -0.394 44.603 45.100 -0.171 0.000 1.242 76 G HN 0.858 nan 8.290 nan 0.000 0.520 77 L N 1.664 122.738 121.223 -0.249 0.000 2.525 77 L HA 0.217 4.553 4.340 -0.006 0.000 0.278 77 L C 1.027 177.848 176.870 -0.081 0.000 1.218 77 L CA 0.032 54.725 54.840 -0.246 0.000 0.878 77 L CB 0.335 42.317 42.059 -0.128 0.000 1.127 77 L HN 0.471 nan 8.230 nan 0.000 0.492 78 H N 2.850 121.909 119.070 -0.019 0.000 2.737 78 H HA 0.302 4.855 4.556 -0.005 0.000 0.358 78 H C 0.924 176.282 175.328 0.050 0.000 1.187 78 H CA -0.961 55.099 56.048 0.021 0.000 1.221 78 H CB 1.089 30.872 29.762 0.036 0.000 1.799 78 H HN 0.490 nan 8.280 nan 0.000 0.568 79 I N -0.701 119.988 120.570 0.198 0.000 2.286 79 I HA -0.192 3.974 4.170 -0.006 0.000 0.248 79 I C 1.664 177.878 176.117 0.162 0.000 1.115 79 I CA 1.287 62.676 61.300 0.148 0.000 1.392 79 I CB -0.390 37.678 38.000 0.114 0.000 1.065 79 I HN 0.472 nan 8.210 nan 0.000 0.418 80 E N 1.480 121.790 120.200 0.184 0.000 2.396 80 E HA -0.229 4.117 4.350 -0.006 0.000 0.200 80 E C 0.851 177.584 176.600 0.221 0.000 1.023 80 E CA 1.237 57.747 56.400 0.184 0.000 0.857 80 E CB -0.605 29.210 29.700 0.191 0.000 0.775 80 E HN 0.617 nan 8.360 nan 0.000 0.525 81 D N 1.261 121.800 120.400 0.232 0.000 2.249 81 D HA -0.039 4.597 4.640 -0.006 0.000 0.205 81 D C 0.561 177.057 176.300 0.327 0.000 0.962 81 D CA 0.253 54.437 54.000 0.307 0.000 0.860 81 D CB -0.164 40.733 40.800 0.163 0.000 0.955 81 D HN 0.307 nan 8.370 nan 0.000 0.505 82 E N 0.136 120.470 120.200 0.223 0.000 2.534 82 E HA 0.250 4.597 4.350 -0.006 0.000 0.264 82 E C 0.530 177.268 176.600 0.230 0.000 0.981 82 E CA 0.542 57.065 56.400 0.206 0.000 0.948 82 E CB 0.274 30.070 29.700 0.160 0.000 0.934 82 E HN 0.219 nan 8.360 nan 0.000 0.459 83 G N 3.224 112.163 108.800 0.233 0.000 2.339 83 G HA2 0.006 3.963 3.960 -0.006 0.000 0.275 83 G HA3 0.006 3.963 3.960 -0.006 0.000 0.275 83 G C -1.705 173.309 174.900 0.191 0.000 1.323 83 G CA -0.662 44.538 45.100 0.167 0.000 0.927 83 G HN 0.533 nan 8.290 nan 0.000 0.486 84 D N -0.006 120.437 120.400 0.073 0.000 2.192 84 D HA 0.639 5.276 4.640 -0.006 0.000 0.246 84 D C -1.122 175.127 176.300 -0.084 0.000 1.042 84 D CA 0.180 54.191 54.000 0.018 0.000 0.847 84 D CB 1.346 42.124 40.800 -0.037 0.000 1.186 84 D HN 0.301 nan 8.370 nan 0.000 0.461 85 Y N 1.068 121.293 120.300 -0.125 0.000 2.331 85 Y HA 0.436 4.983 4.550 -0.005 0.000 0.334 85 Y C -0.546 175.347 175.900 -0.012 0.000 0.960 85 Y CA -0.861 57.297 58.100 0.095 0.000 1.130 85 Y CB 1.004 39.590 38.460 0.210 0.000 1.164 85 Y HN 0.197 nan 8.280 nan 0.000 0.458 86 F N 2.756 122.976 119.950 0.450 0.000 2.458 86 F HA 0.531 5.054 4.527 -0.006 0.000 0.336 86 F C 0.252 176.226 175.800 0.290 0.000 1.114 86 F CA -1.126 57.102 58.000 0.380 0.000 0.987 86 F CB 1.010 40.228 39.000 0.362 0.000 1.130 86 F HN 0.524 nan 8.300 nan 0.000 0.458 87 c N 1.629 120.253 118.600 0.040 0.000 2.370 87 c HA 0.925 5.491 4.570 -0.006 0.000 0.354 87 c C -0.010 173.938 174.090 -0.237 0.000 1.218 87 c CA -0.567 55.354 56.329 -0.680 0.000 2.154 87 c CB 0.500 42.206 42.510 -1.340 0.000 2.391 87 c HN 0.955 nan 8.230 nan 0.000 0.540 88 S N 1.800 117.292 115.700 -0.347 0.000 2.556 88 S HA 0.813 5.279 4.470 -0.006 0.000 0.271 88 S C -0.927 173.498 174.600 -0.291 0.000 1.135 88 S CA -0.246 57.725 58.200 -0.382 0.000 0.858 88 S CB 1.601 64.399 63.200 -0.670 0.000 1.114 88 S HN 1.678 nan 8.310 nan 0.000 0.468 89 S N 0.669 116.217 115.700 -0.253 0.000 2.607 89 S HA 0.693 5.159 4.470 -0.006 0.000 0.273 89 S C -1.301 173.209 174.600 -0.150 0.000 1.148 89 S CA -0.681 57.434 58.200 -0.142 0.000 0.833 89 S CB 1.192 64.356 63.200 -0.060 0.000 1.130 89 S HN 0.913 nan 8.310 nan 0.000 0.470 90 L N 2.950 124.082 121.223 -0.151 0.000 2.464 90 L HA 0.643 4.979 4.340 -0.006 0.000 0.264 90 L C 0.572 177.317 176.870 -0.209 0.000 1.199 90 L CA 0.765 55.432 54.840 -0.288 0.000 0.818 90 L CB 1.118 42.852 42.059 -0.541 0.000 1.102 90 L HN 0.924 nan 8.230 nan 0.000 0.473 91 T N -1.496 112.927 114.554 -0.219 0.000 2.916 91 T HA 0.375 4.721 4.350 -0.006 0.000 0.292 91 T C 0.239 175.002 174.700 0.104 0.000 1.064 91 T CA -0.206 61.920 62.100 0.044 0.000 1.011 91 T CB 1.236 70.119 68.868 0.025 0.000 1.152 91 T HN 0.622 nan 8.240 nan 0.000 0.510 92 D N 0.209 120.805 120.400 0.326 0.000 2.371 92 D HA -0.018 4.618 4.640 -0.006 0.000 0.234 92 D C 1.029 177.410 176.300 0.135 0.000 1.049 92 D CA 0.140 54.332 54.000 0.320 0.000 0.907 92 D CB -0.179 40.754 40.800 0.222 0.000 0.891 92 D HN 0.649 nan 8.370 nan 0.000 0.531 93 R N -0.513 120.026 120.500 0.065 0.000 2.565 93 R HA 0.237 4.573 4.340 -0.006 0.000 0.347 93 R C -0.404 175.888 176.300 -0.013 0.000 1.010 93 R CA -0.226 55.889 56.100 0.025 0.000 1.126 93 R CB 0.431 30.744 30.300 0.021 0.000 1.331 93 R HN -0.093 nan 8.270 nan 0.000 0.552 94 S N 1.933 117.602 115.700 -0.051 0.000 3.783 94 S HA -0.103 4.364 4.470 -0.006 0.000 0.497 94 S C -0.601 173.943 174.600 -0.093 0.000 0.804 94 S CA 0.556 58.696 58.200 -0.100 0.000 1.361 94 S CB -0.622 62.538 63.200 -0.068 0.000 0.873 94 S HN 0.292 nan 8.310 nan 0.000 0.671 95 R N 0.651 121.093 120.500 -0.096 0.000 2.837 95 R HA 0.802 5.138 4.340 -0.006 0.000 0.271 95 R C -0.217 175.991 176.300 -0.153 0.000 0.993 95 R CA -0.799 55.203 56.100 -0.164 0.000 0.931 95 R CB 1.612 31.801 30.300 -0.184 0.000 1.206 95 R HN 0.548 nan 8.270 nan 0.000 0.474 96 I N 1.140 121.549 120.570 -0.269 0.000 2.644 96 I HA 0.466 4.632 4.170 -0.006 0.000 0.291 96 I C -1.523 174.418 176.117 -0.294 0.000 1.180 96 I CA -0.725 60.480 61.300 -0.158 0.000 1.040 96 I CB 1.500 39.463 38.000 -0.062 0.000 1.255 96 I HN 0.396 nan 8.210 nan 0.000 0.422 97 F N 4.522 124.476 119.950 0.006 0.000 2.470 97 F HA 0.712 5.235 4.527 -0.006 0.000 0.329 97 F C 1.069 176.912 175.800 0.072 0.000 1.072 97 F CA -0.294 57.731 58.000 0.043 0.000 0.989 97 F CB 1.792 40.816 39.000 0.040 0.000 1.193 97 F HN 0.424 nan 8.300 nan 0.000 0.481 98 G N 0.170 109.146 108.800 0.292 0.000 2.580 98 G HA2 0.385 4.342 3.960 -0.006 0.000 0.278 98 G HA3 0.385 4.342 3.960 -0.006 0.000 0.278 98 G C 0.976 176.029 174.900 0.255 0.000 1.212 98 G CA -0.238 44.982 45.100 0.200 0.000 0.939 98 G HN 0.895 nan 8.290 nan 0.000 0.513 99 G N -0.779 108.116 108.800 0.159 0.000 2.476 99 G HA2 0.376 4.332 3.960 -0.006 0.000 0.218 99 G HA3 0.376 4.332 3.960 -0.006 0.000 0.218 99 G C 0.996 175.963 174.900 0.111 0.000 1.164 99 G CA 1.284 46.466 45.100 0.136 0.000 0.768 99 G HN 2.085 nan 8.290 nan 0.000 0.560 100 G N -3.100 105.690 108.800 -0.017 0.000 2.465 100 G HA2 0.377 4.333 3.960 -0.006 0.000 0.681 100 G HA3 0.377 4.333 3.960 -0.006 0.000 0.681 100 G C -0.828 173.956 174.900 -0.194 0.000 1.340 100 G CA -0.260 44.623 45.100 -0.362 0.000 0.884 100 G HN 0.674 nan 8.290 nan 0.000 0.650 101 T N 0.981 115.417 114.554 -0.197 0.000 2.879 101 T HA 0.526 4.873 4.350 -0.006 0.000 0.290 101 T C 0.013 174.704 174.700 -0.015 0.000 0.993 101 T CA -0.692 61.378 62.100 -0.051 0.000 0.975 101 T CB 1.821 70.705 68.868 0.027 0.000 0.981 101 T HN 0.735 nan 8.240 nan 0.000 0.439 102 K N 3.643 124.030 120.400 -0.022 0.000 2.250 102 K HA 0.421 4.737 4.320 -0.006 0.000 0.285 102 K C -0.510 176.094 176.600 0.006 0.000 1.097 102 K CA -0.425 55.865 56.287 0.005 0.000 0.913 102 K CB 0.207 32.684 32.500 -0.037 0.000 1.179 102 K HN 0.339 nan 8.250 nan 0.000 0.462 103 V N 4.479 124.439 119.914 0.076 0.000 2.488 103 V HA 0.108 4.224 4.120 -0.006 0.000 0.277 103 V C -0.019 176.089 176.094 0.022 0.000 1.046 103 V CA -0.011 62.297 62.300 0.014 0.000 0.986 103 V CB 1.337 33.148 31.823 -0.021 0.000 0.989 103 V HN 0.802 nan 8.190 nan 0.000 0.475 104 T N 4.777 119.312 114.554 -0.031 0.000 2.812 104 T HA 0.406 4.752 4.350 -0.006 0.000 0.282 104 T C -0.293 174.412 174.700 0.008 0.000 0.990 104 T CA -0.359 61.727 62.100 -0.023 0.000 0.960 104 T CB 1.559 70.348 68.868 -0.132 0.000 0.948 104 T HN 0.314 nan 8.240 nan 0.000 0.438 105 V N 5.553 125.507 119.914 0.067 0.000 2.284 105 V HA 0.243 4.359 4.120 -0.006 0.000 0.260 105 V C 0.575 176.755 176.094 0.144 0.000 1.084 105 V CA -0.780 61.569 62.300 0.081 0.000 0.894 105 V CB -0.330 31.547 31.823 0.089 0.000 1.119 105 V HN 0.790 nan 8.190 nan 0.000 0.484 106 L N 3.915 125.225 121.223 0.146 0.000 2.706 106 L HA 0.000 4.337 4.340 -0.006 0.000 0.282 106 L C 1.490 178.481 176.870 0.201 0.000 1.219 106 L CA 0.850 55.840 54.840 0.250 0.000 0.935 106 L CB -0.090 42.077 42.059 0.179 0.000 1.204 106 L HN 0.730 nan 8.230 nan 0.000 0.491 107 G N 2.994 111.926 108.800 0.219 0.000 3.062 107 G HA2 0.251 4.207 3.960 -0.006 0.000 0.228 107 G HA3 0.251 4.207 3.960 -0.006 0.000 0.228 107 G C 0.336 175.206 174.900 -0.051 0.000 1.094 107 G CA -0.007 45.128 45.100 0.059 0.000 0.782 107 G HN 0.634 nan 8.290 nan 0.000 0.541 108 Q N -0.096 119.647 119.800 -0.096 0.000 2.553 108 Q HA 0.429 4.766 4.340 -0.006 0.000 0.293 108 Q C -2.764 173.247 176.000 0.018 0.000 1.038 108 Q CA -1.965 53.758 55.803 -0.135 0.000 0.777 108 Q CB 2.057 30.577 28.738 -0.363 0.000 1.487 108 Q HN -0.041 nan 8.270 nan 0.000 0.426 109 P HA 0.052 nan 4.420 nan 0.000 0.271 109 P C -1.061 176.335 177.300 0.160 0.000 1.218 109 P CA -0.168 62.981 63.100 0.082 0.000 0.780 109 P CB 0.642 32.370 31.700 0.048 0.000 0.901 110 K N 0.894 121.408 120.400 0.191 0.000 2.518 110 K HA 0.370 4.686 4.320 -0.006 0.000 0.276 110 K C 0.199 176.939 176.600 0.233 0.000 0.974 110 K CA 0.088 56.528 56.287 0.256 0.000 0.986 110 K CB 0.102 32.711 32.500 0.183 0.000 0.901 110 K HN 0.555 nan 8.250 nan 0.000 0.497 111 A N 1.332 124.332 122.820 0.299 0.000 2.375 111 A HA 0.578 4.894 4.320 -0.006 0.000 0.295 111 A C -0.700 176.979 177.584 0.158 0.000 1.066 111 A CA -0.795 51.363 52.037 0.202 0.000 0.722 111 A CB 1.408 20.511 19.000 0.173 0.000 1.206 111 A HN 0.725 nan 8.150 nan 0.000 0.435 112 A N 4.112 127.000 122.820 0.113 0.000 2.388 112 A HA 0.704 5.020 4.320 -0.006 0.000 0.257 112 A C -2.285 175.307 177.584 0.013 0.000 1.095 112 A CA -1.226 50.843 52.037 0.053 0.000 0.791 112 A CB -0.276 18.767 19.000 0.073 0.000 1.029 112 A HN 0.589 nan 8.150 nan 0.000 0.489 113 P HA 0.180 nan 4.420 nan 0.000 0.279 113 P C -0.458 176.862 177.300 0.035 0.000 1.239 113 P CA -0.183 62.951 63.100 0.058 0.000 0.789 113 P CB 1.345 32.960 31.700 -0.140 0.000 0.933 114 S N 2.143 117.886 115.700 0.071 0.000 2.410 114 S HA 0.399 4.866 4.470 -0.006 0.000 0.304 114 S C -0.179 174.427 174.600 0.011 0.000 1.095 114 S CA -0.652 57.563 58.200 0.024 0.000 1.089 114 S CB -0.504 62.710 63.200 0.024 0.000 0.968 114 S HN 0.376 nan 8.310 nan 0.000 0.480 115 V N 4.167 124.059 119.914 -0.036 0.000 2.667 115 V HA 0.905 5.021 4.120 -0.006 0.000 0.308 115 V C -0.546 175.481 176.094 -0.111 0.000 1.048 115 V CA -0.170 62.088 62.300 -0.070 0.000 0.928 115 V CB 1.935 33.692 31.823 -0.110 0.000 1.004 115 V HN 0.766 nan 8.190 nan 0.000 0.444 116 T N 6.779 121.240 114.554 -0.154 0.000 2.921 116 T HA 0.584 4.930 4.350 -0.006 0.000 0.297 116 T C -1.139 173.347 174.700 -0.357 0.000 1.013 116 T CA -0.235 61.697 62.100 -0.279 0.000 0.990 116 T CB 1.342 69.993 68.868 -0.362 0.000 1.023 116 T HN 0.908 nan 8.240 nan 0.000 0.447 117 L N 3.872 124.880 121.223 -0.359 0.000 2.298 117 L HA 0.703 5.039 4.340 -0.006 0.000 0.284 117 L C -1.594 175.112 176.870 -0.273 0.000 1.013 117 L CA -0.617 54.081 54.840 -0.237 0.000 0.824 117 L CB 0.091 42.083 42.059 -0.112 0.000 1.221 117 L HN 0.503 nan 8.230 nan 0.000 0.418 118 F N 6.226 126.201 119.950 0.041 0.000 2.399 118 F HA 0.681 5.205 4.527 -0.006 0.000 0.334 118 F C -1.870 173.925 175.800 -0.007 0.000 1.097 118 F CA -1.956 56.059 58.000 0.024 0.000 1.076 118 F CB 0.830 39.840 39.000 0.017 0.000 1.162 118 F HN 0.437 nan 8.300 nan 0.000 0.495 119 P HA 0.343 nan 4.420 nan 0.000 0.281 119 P C -2.732 174.439 177.300 -0.214 0.000 1.281 119 P CA -1.922 61.118 63.100 -0.100 0.000 0.811 119 P CB 0.194 31.921 31.700 0.044 0.000 1.154 120 P HA 0.087 nan 4.420 nan 0.000 0.271 120 P C 0.075 177.251 177.300 -0.207 0.000 1.226 120 P CA 0.085 62.940 63.100 -0.409 0.000 0.765 120 P CB -0.012 31.281 31.700 -0.679 0.000 0.835 121 S N 1.707 117.332 115.700 -0.125 0.000 2.580 121 S HA 0.027 4.493 4.470 -0.006 0.000 0.261 121 S C 1.340 175.915 174.600 -0.041 0.000 1.366 121 S CA 0.028 58.191 58.200 -0.063 0.000 0.996 121 S CB -0.008 63.154 63.200 -0.065 0.000 0.902 121 S HN 0.343 nan 8.310 nan 0.000 0.566 122 S N 1.208 116.904 115.700 -0.006 0.000 2.368 122 S HA -0.109 4.358 4.470 -0.006 0.000 0.224 122 S C 1.932 176.530 174.600 -0.004 0.000 1.029 122 S CA 1.323 59.530 58.200 0.012 0.000 0.988 122 S CB -0.593 62.620 63.200 0.023 0.000 0.838 122 S HN 0.828 nan 8.310 nan 0.000 0.462 123 E N 1.294 121.484 120.200 -0.016 0.000 2.118 123 E HA -0.238 4.108 4.350 -0.006 0.000 0.195 123 E C 2.039 178.620 176.600 -0.031 0.000 0.992 123 E CA 1.109 57.496 56.400 -0.021 0.000 0.804 123 E CB -0.243 29.440 29.700 -0.028 0.000 0.741 123 E HN 0.641 nan 8.360 nan 0.000 0.458 124 E N 1.202 121.372 120.200 -0.049 0.000 2.072 124 E HA -0.131 4.216 4.350 -0.006 0.000 0.191 124 E C 2.185 178.755 176.600 -0.050 0.000 0.985 124 E CA 0.508 56.870 56.400 -0.063 0.000 0.801 124 E CB 0.024 29.665 29.700 -0.097 0.000 0.750 124 E HN 0.199 nan 8.360 nan 0.000 0.452 125 L N 0.652 121.852 121.223 -0.039 0.000 2.291 125 L HA -0.120 4.216 4.340 -0.006 0.000 0.214 125 L C 2.364 179.242 176.870 0.014 0.000 1.120 125 L CA 0.509 55.346 54.840 -0.004 0.000 0.799 125 L CB -0.140 41.940 42.059 0.035 0.000 0.925 125 L HN 0.152 nan 8.230 nan 0.000 0.446 126 Q N -0.284 119.520 119.800 0.006 0.000 2.432 126 Q HA 0.062 4.398 4.340 -0.006 0.000 0.205 126 Q C 1.930 177.930 176.000 0.001 0.000 0.945 126 Q CA 0.988 56.796 55.803 0.009 0.000 0.924 126 Q CB 0.222 28.964 28.738 0.007 0.000 1.016 126 Q HN 0.456 nan 8.270 nan 0.000 0.503 127 A N 0.589 123.403 122.820 -0.009 0.000 2.307 127 A HA 0.081 4.398 4.320 -0.006 0.000 0.218 127 A C 0.395 177.972 177.584 -0.012 0.000 1.228 127 A CA 0.175 52.204 52.037 -0.014 0.000 0.857 127 A CB -0.150 18.835 19.000 -0.024 0.000 0.897 127 A HN 0.396 nan 8.150 nan 0.000 0.495 128 N N -1.117 117.581 118.700 -0.004 0.000 2.780 128 N HA -0.138 4.598 4.740 -0.006 0.000 0.248 128 N C -0.695 174.811 175.510 -0.006 0.000 1.102 128 N CA 1.362 54.414 53.050 0.004 0.000 0.697 128 N CB -1.165 37.325 38.487 0.006 0.000 1.028 128 N HN 0.683 nan 8.380 nan 0.000 0.554 129 K N -0.767 119.619 120.400 -0.023 0.000 2.509 129 K HA 0.866 5.182 4.320 -0.006 0.000 0.266 129 K C -1.344 175.207 176.600 -0.081 0.000 0.987 129 K CA -0.500 55.760 56.287 -0.045 0.000 0.868 129 K CB 2.076 34.542 32.500 -0.057 0.000 1.421 129 K HN 0.096 nan 8.250 nan 0.000 0.444 130 A N 0.999 123.751 122.820 -0.113 0.000 2.402 130 A HA 0.592 4.908 4.320 -0.006 0.000 0.291 130 A C -1.235 176.210 177.584 -0.232 0.000 1.051 130 A CA -0.561 51.342 52.037 -0.222 0.000 0.716 130 A CB 1.560 20.409 19.000 -0.252 0.000 1.223 130 A HN 0.457 nan 8.150 nan 0.000 0.425 131 T N 3.664 118.066 114.554 -0.253 0.000 2.906 131 T HA 0.423 4.770 4.350 -0.006 0.000 0.302 131 T C -0.360 174.238 174.700 -0.171 0.000 1.002 131 T CA -0.243 61.747 62.100 -0.183 0.000 0.988 131 T CB 0.403 69.209 68.868 -0.103 0.000 0.972 131 T HN 0.518 nan 8.240 nan 0.000 0.447 132 L N 3.413 124.520 121.223 -0.193 0.000 2.367 132 L HA 0.476 4.812 4.340 -0.006 0.000 0.275 132 L C -0.172 176.801 176.870 0.172 0.000 1.129 132 L CA -0.636 54.174 54.840 -0.051 0.000 0.839 132 L CB 0.740 42.785 42.059 -0.024 0.000 1.133 132 L HN 0.317 nan 8.230 nan 0.000 0.453 133 V N 3.004 123.074 119.914 0.260 0.000 2.378 133 V HA 0.201 4.317 4.120 -0.006 0.000 0.288 133 V C -0.244 176.005 176.094 0.258 0.000 1.016 133 V CA -0.561 61.908 62.300 0.281 0.000 0.840 133 V CB 1.718 33.731 31.823 0.317 0.000 0.994 133 V HN 0.876 nan 8.190 nan 0.000 0.431 134 c N 7.845 126.542 118.600 0.161 0.000 2.271 134 c HA 0.698 5.264 4.570 -0.006 0.000 0.323 134 c C -0.296 173.765 174.090 -0.049 0.000 1.245 134 c CA -0.542 55.788 56.329 0.001 0.000 1.548 134 c CB -0.913 41.486 42.510 -0.185 0.000 2.214 134 c HN 0.850 nan 8.230 nan 0.000 0.477 135 L N 7.643 128.855 121.223 -0.019 0.000 2.296 135 L HA 0.644 4.980 4.340 -0.006 0.000 0.286 135 L C -0.307 176.572 176.870 0.015 0.000 1.023 135 L CA -0.389 54.463 54.840 0.019 0.000 0.812 135 L CB 1.237 43.361 42.059 0.108 0.000 1.223 135 L HN 0.526 nan 8.230 nan 0.000 0.421 136 I N 2.264 122.873 120.570 0.065 0.000 2.474 136 I HA 0.660 4.826 4.170 -0.006 0.000 0.294 136 I C -0.050 176.233 176.117 0.278 0.000 1.005 136 I CA -0.291 61.087 61.300 0.131 0.000 1.113 136 I CB 2.003 40.053 38.000 0.083 0.000 1.289 136 I HN 0.665 nan 8.210 nan 0.000 0.436 137 S N 2.205 118.060 115.700 0.257 0.000 2.596 137 S HA 0.518 4.984 4.470 -0.006 0.000 0.270 137 S C -0.842 173.823 174.600 0.109 0.000 1.155 137 S CA -0.762 57.517 58.200 0.132 0.000 0.827 137 S CB 2.061 65.290 63.200 0.049 0.000 1.130 137 S HN 0.743 nan 8.310 nan 0.000 0.467 138 D N 0.024 120.376 120.400 -0.080 0.000 2.873 138 D HA -0.113 4.524 4.640 -0.006 0.000 0.228 138 D C -0.495 175.819 176.300 0.024 0.000 1.122 138 D CA 1.505 55.475 54.000 -0.049 0.000 0.758 138 D CB -2.047 38.757 40.800 0.007 0.000 1.094 138 D HN 0.619 nan 8.370 nan 0.000 0.434 139 F N -1.082 118.878 119.950 0.016 0.000 2.546 139 F HA 0.780 5.303 4.527 -0.006 0.000 0.320 139 F C -0.721 175.184 175.800 0.174 0.000 1.076 139 F CA -1.419 56.541 58.000 -0.068 0.000 0.928 139 F CB 1.612 40.382 39.000 -0.384 0.000 1.189 139 F HN -0.100 nan 8.300 nan 0.000 0.465 140 Y N 2.853 123.298 120.300 0.240 0.000 2.436 140 Y HA 0.482 5.028 4.550 -0.006 0.000 0.327 140 Y C -2.925 173.199 175.900 0.374 0.000 1.138 140 Y CA -2.232 56.048 58.100 0.300 0.000 1.042 140 Y CB 2.474 41.057 38.460 0.205 0.000 1.302 140 Y HN 0.549 nan 8.280 nan 0.000 0.439 141 P HA 0.164 nan 4.420 nan 0.000 0.273 141 P C -0.051 177.160 177.300 -0.148 0.000 1.250 141 P CA -0.062 62.642 63.100 -0.660 0.000 0.793 141 P CB 0.841 32.232 31.700 -0.515 0.000 1.011 142 G N -0.141 108.328 108.800 -0.553 0.000 3.213 142 G HA2 0.439 4.396 3.960 -0.006 0.000 0.263 142 G HA3 0.439 4.396 3.960 -0.006 0.000 0.263 142 G C -0.132 174.673 174.900 -0.159 0.000 0.829 142 G CA -0.128 44.654 45.100 -0.529 0.000 1.983 142 G HN 0.672 nan 8.290 nan 0.000 0.616 143 A N 1.074 123.935 122.820 0.067 0.000 2.446 143 A HA 0.669 4.985 4.320 -0.006 0.000 0.282 143 A C -0.596 176.992 177.584 0.007 0.000 1.102 143 A CA -0.531 51.511 52.037 0.008 0.000 0.737 143 A CB 1.349 20.311 19.000 -0.063 0.000 1.212 143 A HN 1.313 nan 8.150 nan 0.000 0.434 144 V N -0.335 119.538 119.914 -0.068 0.000 2.789 144 V HA 0.869 4.985 4.120 -0.006 0.000 0.311 144 V C -0.325 175.709 176.094 -0.099 0.000 1.073 144 V CA -0.557 61.645 62.300 -0.163 0.000 0.921 144 V CB 1.599 33.155 31.823 -0.445 0.000 1.009 144 V HN 0.634 nan 8.190 nan 0.000 0.426 145 T N 3.648 118.146 114.554 -0.093 0.000 2.756 145 T HA 0.569 4.915 4.350 -0.006 0.000 0.290 145 T C -0.248 174.407 174.700 -0.075 0.000 0.985 145 T CA -0.251 61.814 62.100 -0.059 0.000 0.955 145 T CB 1.173 70.014 68.868 -0.045 0.000 0.930 145 T HN 0.688 nan 8.240 nan 0.000 0.451 146 V N 3.401 123.287 119.914 -0.047 0.000 2.350 146 V HA 0.727 4.843 4.120 -0.006 0.000 0.276 146 V C 0.268 176.343 176.094 -0.032 0.000 1.028 146 V CA -0.714 61.539 62.300 -0.077 0.000 0.860 146 V CB 0.853 32.657 31.823 -0.032 0.000 0.990 146 V HN 1.037 nan 8.190 nan 0.000 0.453 147 A N 4.975 127.722 122.820 -0.121 0.000 2.365 147 A HA 0.881 5.198 4.320 -0.006 0.000 0.318 147 A C -1.527 175.968 177.584 -0.148 0.000 1.091 147 A CA -0.576 51.442 52.037 -0.031 0.000 0.763 147 A CB 1.040 20.029 19.000 -0.018 0.000 1.248 147 A HN 0.768 nan 8.150 nan 0.000 0.442 148 W N 0.744 122.057 121.300 0.021 0.000 2.689 148 W HA 0.688 5.344 4.660 -0.006 0.000 0.340 148 W C 0.028 176.567 176.519 0.033 0.000 1.060 148 W CA -0.294 57.075 57.345 0.041 0.000 1.218 148 W CB 1.997 31.494 29.460 0.062 0.000 1.410 148 W HN 0.545 nan 8.180 nan 0.000 0.528 149 K N 1.839 122.400 120.400 0.268 0.000 2.565 149 K HA 0.615 4.932 4.320 -0.006 0.000 0.249 149 K C -0.955 175.689 176.600 0.073 0.000 0.958 149 K CA -0.800 55.564 56.287 0.128 0.000 0.806 149 K CB 1.867 34.401 32.500 0.055 0.000 1.194 149 K HN 0.479 nan 8.250 nan 0.000 0.434 150 A N 3.566 126.355 122.820 -0.053 0.000 2.269 150 A HA 0.357 4.674 4.320 -0.006 0.000 0.302 150 A C 0.018 177.458 177.584 -0.240 0.000 1.266 150 A CA 0.092 51.920 52.037 -0.348 0.000 0.894 150 A CB 0.002 18.668 19.000 -0.558 0.000 1.147 150 A HN 0.952 nan 8.150 nan 0.000 0.537 151 D N 1.550 121.812 120.400 -0.230 0.000 4.543 151 D HA -0.229 4.407 4.640 -0.006 0.000 0.195 151 D C 1.319 177.594 176.300 -0.041 0.000 0.625 151 D CA 2.667 56.615 54.000 -0.087 0.000 1.383 151 D CB -1.142 39.653 40.800 -0.009 0.000 0.867 151 D HN 0.560 nan 8.370 nan 0.000 0.458 152 S N -1.366 114.321 115.700 -0.023 0.000 2.628 152 S HA 0.293 4.759 4.470 -0.006 0.000 0.246 152 S C 0.244 174.843 174.600 -0.003 0.000 1.062 152 S CA 0.022 58.216 58.200 -0.009 0.000 1.028 152 S CB 1.154 64.352 63.200 -0.003 0.000 0.985 152 S HN 0.273 nan 8.310 nan 0.000 0.551 153 S N 3.425 119.122 115.700 -0.005 0.000 2.610 153 S HA 0.484 4.951 4.470 -0.006 0.000 0.273 153 S C -2.606 172.002 174.600 0.013 0.000 1.274 153 S CA -0.972 57.231 58.200 0.006 0.000 1.023 153 S CB 0.880 64.087 63.200 0.013 0.000 0.962 153 S HN 0.100 nan 8.310 nan 0.000 0.523 154 P HA 0.376 nan 4.420 nan 0.000 0.274 154 P C -1.277 176.060 177.300 0.060 0.000 1.237 154 P CA -0.401 62.732 63.100 0.054 0.000 0.793 154 P CB 0.515 32.243 31.700 0.047 0.000 0.977 155 V N 2.660 122.633 119.914 0.098 0.000 2.733 155 V HA 0.315 4.431 4.120 -0.006 0.000 0.306 155 V C 0.466 176.615 176.094 0.090 0.000 1.084 155 V CA -0.351 61.999 62.300 0.083 0.000 0.905 155 V CB 2.057 33.933 31.823 0.089 0.000 1.010 155 V HN 0.507 nan 8.190 nan 0.000 0.424 156 K N 1.977 122.409 120.400 0.053 0.000 2.477 156 K HA 0.499 4.816 4.320 -0.006 0.000 0.208 156 K C 0.305 176.917 176.600 0.019 0.000 1.117 156 K CA 0.145 56.461 56.287 0.049 0.000 1.039 156 K CB 1.781 34.311 32.500 0.050 0.000 0.937 156 K HN 0.710 nan 8.250 nan 0.000 0.570 157 A N 0.670 123.492 122.820 0.003 0.000 2.256 157 A HA 0.603 4.919 4.320 -0.006 0.000 0.317 157 A C 0.745 178.303 177.584 -0.043 0.000 1.318 157 A CA 0.127 52.158 52.037 -0.010 0.000 0.894 157 A CB 0.410 19.412 19.000 0.002 0.000 1.165 157 A HN 0.343 nan 8.150 nan 0.000 0.525 158 G N 1.283 110.051 108.800 -0.052 0.000 2.184 158 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.206 158 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.206 158 G C 0.022 174.844 174.900 -0.131 0.000 0.995 158 G CA -0.033 45.017 45.100 -0.083 0.000 0.651 158 G HN 1.284 nan 8.290 nan 0.000 0.511 159 V N 1.678 121.519 119.914 -0.122 0.000 2.432 159 V HA 0.623 4.740 4.120 -0.006 0.000 0.275 159 V C -0.227 175.867 176.094 0.001 0.000 1.043 159 V CA -0.482 61.731 62.300 -0.144 0.000 0.925 159 V CB 1.627 33.380 31.823 -0.117 0.000 0.985 159 V HN 0.275 nan 8.190 nan 0.000 0.466 160 E N 2.766 123.004 120.200 0.063 0.000 2.218 160 E HA 0.514 4.860 4.350 -0.006 0.000 0.263 160 E C -0.780 175.952 176.600 0.219 0.000 0.879 160 E CA -0.420 56.062 56.400 0.137 0.000 0.762 160 E CB 2.300 32.079 29.700 0.132 0.000 1.166 160 E HN 0.614 nan 8.360 nan 0.000 0.415 161 T N 1.521 116.183 114.554 0.180 0.000 2.863 161 T HA 0.430 4.777 4.350 -0.006 0.000 0.285 161 T C 0.197 174.988 174.700 0.152 0.000 1.009 161 T CA -0.689 61.513 62.100 0.169 0.000 0.989 161 T CB 1.493 70.451 68.868 0.151 0.000 1.004 161 T HN 0.510 nan 8.240 nan 0.000 0.455 162 T N 0.146 114.791 114.554 0.152 0.000 2.874 162 T HA 0.456 4.802 4.350 -0.006 0.000 0.281 162 T C 0.180 174.960 174.700 0.133 0.000 0.994 162 T CA -0.651 61.538 62.100 0.147 0.000 1.015 162 T CB 0.576 69.541 68.868 0.162 0.000 1.028 162 T HN 0.396 nan 8.240 nan 0.000 0.523 163 T N 3.602 118.233 114.554 0.128 0.000 2.780 163 T HA 0.390 4.736 4.350 -0.006 0.000 0.294 163 T C -2.328 172.473 174.700 0.168 0.000 0.949 163 T CA -0.685 61.494 62.100 0.131 0.000 1.074 163 T CB 0.419 69.355 68.868 0.112 0.000 0.910 163 T HN 0.529 nan 8.240 nan 0.000 0.501 164 P HA 0.036 nan 4.420 nan 0.000 0.259 164 P C -0.467 177.038 177.300 0.341 0.000 1.163 164 P CA 0.141 63.425 63.100 0.306 0.000 0.760 164 P CB 0.211 32.087 31.700 0.294 0.000 0.762 165 S N 2.085 117.951 115.700 0.275 0.000 2.607 165 S HA 0.491 4.957 4.470 -0.006 0.000 0.303 165 S C -0.501 174.061 174.600 -0.063 0.000 1.086 165 S CA -1.113 57.181 58.200 0.157 0.000 0.995 165 S CB 1.861 65.109 63.200 0.080 0.000 1.084 165 S HN 0.315 nan 8.310 nan 0.000 0.507 166 K N 1.303 121.571 120.400 -0.220 0.000 2.276 166 K HA 0.208 4.524 4.320 -0.006 0.000 0.285 166 K C 0.097 176.528 176.600 -0.282 0.000 1.062 166 K CA -0.237 55.752 56.287 -0.497 0.000 0.918 166 K CB 0.489 32.747 32.500 -0.404 0.000 1.055 166 K HN 0.688 nan 8.250 nan 0.000 0.477 167 Q N 0.651 120.271 119.800 -0.300 0.000 2.397 167 Q HA 0.017 4.354 4.340 -0.006 0.000 0.193 167 Q C 1.341 177.253 176.000 -0.146 0.000 1.083 167 Q CA 0.046 55.742 55.803 -0.179 0.000 1.108 167 Q CB 0.633 29.272 28.738 -0.166 0.000 1.172 167 Q HN 0.834 nan 8.270 nan 0.000 0.617 168 S N -0.168 115.472 115.700 -0.101 0.000 2.453 168 S HA -0.108 4.358 4.470 -0.006 0.000 0.231 168 S C 0.914 175.462 174.600 -0.086 0.000 1.005 168 S CA 1.122 59.274 58.200 -0.080 0.000 0.949 168 S CB -0.259 62.908 63.200 -0.055 0.000 0.774 168 S HN 0.702 nan 8.310 nan 0.000 0.510 169 N N 1.184 119.824 118.700 -0.100 0.000 2.251 169 N HA 0.166 4.902 4.740 -0.006 0.000 0.217 169 N C -0.215 175.216 175.510 -0.132 0.000 1.124 169 N CA -0.124 52.867 53.050 -0.098 0.000 0.843 169 N CB -0.660 37.779 38.487 -0.080 0.000 1.024 169 N HN 0.194 nan 8.380 nan 0.000 0.501 170 N N -0.916 117.684 118.700 -0.167 0.000 2.909 170 N HA -0.156 4.580 4.740 -0.006 0.000 0.242 170 N C -0.736 174.628 175.510 -0.243 0.000 0.975 170 N CA 0.886 53.810 53.050 -0.210 0.000 0.921 170 N CB -0.799 37.583 38.487 -0.175 0.000 1.112 170 N HN 0.454 nan 8.380 nan 0.000 0.581 171 K N 0.054 120.322 120.400 -0.220 0.000 2.179 171 K HA 0.412 4.729 4.320 -0.006 0.000 0.238 171 K C 0.143 176.514 176.600 -0.381 0.000 1.033 171 K CA -0.159 56.029 56.287 -0.165 0.000 0.926 171 K CB 0.353 32.772 32.500 -0.135 0.000 1.151 171 K HN 0.035 nan 8.250 nan 0.000 0.492 172 Y N -0.884 119.129 120.300 -0.479 0.000 2.409 172 Y HA 0.492 5.038 4.550 -0.006 0.000 0.339 172 Y C -0.075 175.160 175.900 -1.109 0.000 1.033 172 Y CA -0.832 56.855 58.100 -0.688 0.000 1.094 172 Y CB 2.169 40.276 38.460 -0.589 0.000 1.210 172 Y HN 0.585 nan 8.280 nan 0.000 0.456 173 A N 1.773 124.394 122.820 -0.331 0.000 2.356 173 A HA 0.939 5.255 4.320 -0.006 0.000 0.310 173 A C -1.323 176.370 177.584 0.182 0.000 1.075 173 A CA -0.453 51.541 52.037 -0.071 0.000 0.746 173 A CB 0.911 19.890 19.000 -0.035 0.000 1.221 173 A HN 0.859 nan 8.150 nan 0.000 0.443 174 A N 1.369 124.392 122.820 0.339 0.000 2.475 174 A HA 0.871 5.187 4.320 -0.006 0.000 0.301 174 A C -0.101 177.564 177.584 0.136 0.000 1.059 174 A CA -0.013 52.177 52.037 0.254 0.000 0.710 174 A CB 1.378 20.565 19.000 0.312 0.000 1.288 174 A HN 1.871 nan 8.150 nan 0.000 0.408 175 S N 0.279 116.020 115.700 0.069 0.000 2.621 175 S HA 0.862 5.328 4.470 -0.006 0.000 0.302 175 S C -0.276 174.243 174.600 -0.134 0.000 1.093 175 S CA -0.599 57.558 58.200 -0.072 0.000 1.017 175 S CB 1.712 64.838 63.200 -0.124 0.000 1.077 175 S HN 1.426 nan 8.310 nan 0.000 0.517 176 S N 0.740 116.286 115.700 -0.256 0.000 2.619 176 S HA 0.659 5.125 4.470 -0.006 0.000 0.280 176 S C -1.941 172.620 174.600 -0.064 0.000 1.150 176 S CA -0.618 57.566 58.200 -0.028 0.000 0.978 176 S CB 0.386 63.730 63.200 0.240 0.000 1.041 176 S HN 0.617 nan 8.310 nan 0.000 0.485 177 Y N 2.739 123.176 120.300 0.228 0.000 2.487 177 Y HA 0.764 5.310 4.550 -0.006 0.000 0.337 177 Y C -0.296 175.400 175.900 -0.340 0.000 1.076 177 Y CA -1.142 56.972 58.100 0.023 0.000 1.115 177 Y CB 1.566 40.018 38.460 -0.014 0.000 1.235 177 Y HN 0.521 nan 8.280 nan 0.000 0.468 178 L N 1.950 122.928 121.223 -0.408 0.000 2.485 178 L HA 0.514 4.850 4.340 -0.006 0.000 0.260 178 L C -0.973 175.695 176.870 -0.336 0.000 0.998 178 L CA -0.316 54.138 54.840 -0.642 0.000 0.883 178 L CB 1.091 42.359 42.059 -1.317 0.000 1.196 178 L HN 0.543 nan 8.230 nan 0.000 0.443 179 S N 5.190 120.765 115.700 -0.209 0.000 2.528 179 S HA 0.682 5.148 4.470 -0.006 0.000 0.277 179 S C -0.175 174.351 174.600 -0.125 0.000 1.297 179 S CA -0.180 57.931 58.200 -0.148 0.000 1.052 179 S CB 0.441 63.577 63.200 -0.108 0.000 0.917 179 S HN 0.548 nan 8.310 nan 0.000 0.492 180 L N 1.746 122.905 121.223 -0.107 0.000 2.303 180 L HA 0.592 4.929 4.340 -0.006 0.000 0.256 180 L C 0.362 177.230 176.870 -0.004 0.000 1.034 180 L CA -0.981 53.836 54.840 -0.039 0.000 0.832 180 L CB 2.306 44.353 42.059 -0.020 0.000 1.403 180 L HN 0.624 nan 8.230 nan 0.000 0.419 181 T N -3.111 111.474 114.554 0.053 0.000 2.875 181 T HA 0.328 4.675 4.350 -0.006 0.000 0.284 181 T C -2.128 172.647 174.700 0.125 0.000 0.995 181 T CA -1.857 60.282 62.100 0.065 0.000 1.060 181 T CB 1.616 70.524 68.868 0.066 0.000 0.967 181 T HN 0.268 nan 8.240 nan 0.000 0.476 182 P HA -0.124 nan 4.420 nan 0.000 0.217 182 P C 1.074 178.498 177.300 0.207 0.000 1.148 182 P CA 1.088 64.297 63.100 0.181 0.000 0.834 182 P CB 0.156 31.926 31.700 0.117 0.000 0.783 183 E N -0.384 119.903 120.200 0.144 0.000 2.015 183 E HA -0.185 4.161 4.350 -0.006 0.000 0.191 183 E C 2.200 178.896 176.600 0.160 0.000 0.991 183 E CA 1.256 57.728 56.400 0.121 0.000 0.802 183 E CB -0.985 28.766 29.700 0.085 0.000 0.759 183 E HN 0.355 nan 8.360 nan 0.000 0.447 184 Q N -0.231 119.689 119.800 0.201 0.000 2.112 184 Q HA -0.197 4.140 4.340 -0.006 0.000 0.206 184 Q C 2.044 178.300 176.000 0.426 0.000 0.987 184 Q CA 1.423 57.403 55.803 0.296 0.000 0.858 184 Q CB -0.484 28.420 28.738 0.277 0.000 0.905 184 Q HN 0.530 nan 8.270 nan 0.000 0.420 185 W N 1.843 123.251 121.300 0.180 0.000 2.364 185 W HA -0.215 4.441 4.660 -0.007 0.000 0.281 185 W C 1.048 177.704 176.519 0.228 0.000 1.219 185 W CA 1.145 58.576 57.345 0.143 0.000 1.220 185 W CB 0.116 29.570 29.460 -0.009 0.000 1.127 185 W HN 0.083 nan 8.180 nan 0.000 0.556 186 K N 0.148 120.514 120.400 -0.057 0.000 2.166 186 K HA -0.092 4.225 4.320 -0.006 0.000 0.201 186 K C 2.412 178.941 176.600 -0.119 0.000 1.052 186 K CA 1.370 57.530 56.287 -0.212 0.000 0.969 186 K CB -0.268 32.192 32.500 -0.066 0.000 0.761 186 K HN 0.038 nan 8.250 nan 0.000 0.459 187 S N 0.438 116.126 115.700 -0.021 0.000 2.399 187 S HA -0.107 4.359 4.470 -0.006 0.000 0.231 187 S C 0.823 175.296 174.600 -0.211 0.000 1.022 187 S CA 0.610 58.744 58.200 -0.110 0.000 0.983 187 S CB -0.458 62.665 63.200 -0.127 0.000 0.803 187 S HN 0.202 nan 8.310 nan 0.000 0.480 188 H N 1.156 120.183 119.070 -0.073 0.000 2.481 188 H HA 0.306 4.858 4.556 -0.006 0.000 0.339 188 H C 1.133 176.355 175.328 -0.177 0.000 1.131 188 H CA -0.285 55.670 56.048 -0.156 0.000 1.301 188 H CB 1.558 31.128 29.762 -0.320 0.000 1.476 188 H HN 0.219 nan 8.280 nan 0.000 0.529 189 K N 1.983 122.353 120.400 -0.050 0.000 1.978 189 K HA -0.116 4.200 4.320 -0.006 0.000 0.214 189 K C 0.045 176.617 176.600 -0.046 0.000 1.049 189 K CA 1.507 57.759 56.287 -0.057 0.000 0.939 189 K CB 0.196 32.670 32.500 -0.043 0.000 0.721 189 K HN 0.621 nan 8.250 nan 0.000 0.441 190 S N -1.869 113.792 115.700 -0.065 0.000 2.579 190 S HA 0.440 4.906 4.470 -0.006 0.000 0.272 190 S C -1.459 173.107 174.600 -0.058 0.000 1.141 190 S CA -1.110 57.105 58.200 0.025 0.000 0.843 190 S CB 0.958 64.186 63.200 0.045 0.000 1.122 190 S HN 0.159 nan 8.310 nan 0.000 0.468 191 Y N 0.506 120.895 120.300 0.150 0.000 2.393 191 Y HA 0.662 5.208 4.550 -0.006 0.000 0.341 191 Y C 0.194 176.188 175.900 0.156 0.000 0.988 191 Y CA -0.591 57.629 58.100 0.200 0.000 1.078 191 Y CB 2.387 41.056 38.460 0.349 0.000 1.203 191 Y HN 0.742 nan 8.280 nan 0.000 0.453 192 S N 1.940 117.782 115.700 0.235 0.000 2.449 192 S HA 0.345 4.812 4.470 -0.006 0.000 0.310 192 S C -1.029 173.553 174.600 -0.031 0.000 1.096 192 S CA -0.673 57.577 58.200 0.084 0.000 1.095 192 S CB 1.016 64.234 63.200 0.029 0.000 1.007 192 S HN 0.764 nan 8.310 nan 0.000 0.474 193 c N 5.186 123.662 118.600 -0.205 0.000 2.239 193 c HA 0.477 5.043 4.570 -0.006 0.000 0.323 193 c C -0.399 173.463 174.090 -0.380 0.000 1.205 193 c CA -0.402 55.593 56.329 -0.556 0.000 1.584 193 c CB -1.014 41.078 42.510 -0.696 0.000 2.201 193 c HN 0.868 nan 8.230 nan 0.000 0.475 194 Q N 4.529 124.115 119.800 -0.357 0.000 2.348 194 Q HA 0.530 4.866 4.340 -0.006 0.000 0.265 194 Q C -0.387 175.473 176.000 -0.234 0.000 0.998 194 Q CA -0.449 55.218 55.803 -0.226 0.000 0.831 194 Q CB 2.031 30.684 28.738 -0.141 0.000 1.251 194 Q HN 0.755 nan 8.270 nan 0.000 0.456 195 V N 0.153 119.944 119.914 -0.204 0.000 2.435 195 V HA 0.642 4.758 4.120 -0.006 0.000 0.290 195 V C -0.387 175.625 176.094 -0.136 0.000 1.030 195 V CA -0.305 61.881 62.300 -0.190 0.000 0.881 195 V CB 1.649 33.336 31.823 -0.226 0.000 0.983 195 V HN 0.646 nan 8.190 nan 0.000 0.445 196 T N 6.037 120.523 114.554 -0.114 0.000 2.770 196 T HA 0.467 4.813 4.350 -0.006 0.000 0.283 196 T C -0.622 174.047 174.700 -0.053 0.000 0.988 196 T CA -0.047 62.008 62.100 -0.074 0.000 0.957 196 T CB 0.123 68.951 68.868 -0.066 0.000 0.930 196 T HN 0.999 nan 8.240 nan 0.000 0.443 197 H N 3.372 122.353 119.070 -0.148 0.000 3.013 197 H HA 0.166 4.719 4.556 -0.005 0.000 0.326 197 H C -0.592 174.683 175.328 -0.088 0.000 0.973 197 H CA -0.387 55.570 56.048 -0.152 0.000 1.369 197 H CB 0.711 30.341 29.762 -0.220 0.000 1.598 197 H HN 0.646 nan 8.280 nan 0.000 0.518 198 E N 3.911 123.813 120.200 -0.496 0.000 2.287 198 E HA -0.199 4.148 4.350 -0.006 0.000 0.229 198 E C 1.053 177.544 176.600 -0.182 0.000 1.194 198 E CA 1.196 57.359 56.400 -0.394 0.000 0.704 198 E CB -1.818 27.552 29.700 -0.550 0.000 1.216 198 E HN 1.176 nan 8.360 nan 0.000 0.381 199 G N -1.042 107.682 108.800 -0.127 0.000 2.396 199 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.242 199 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.242 199 G C 0.421 175.291 174.900 -0.050 0.000 1.069 199 G CA 0.481 45.536 45.100 -0.075 0.000 0.633 199 G HN 0.496 nan 8.290 nan 0.000 0.517 200 S N 1.302 116.978 115.700 -0.039 0.000 2.499 200 S HA 0.642 5.108 4.470 -0.006 0.000 0.279 200 S C 0.044 174.636 174.600 -0.013 0.000 1.219 200 S CA 0.085 58.277 58.200 -0.013 0.000 1.062 200 S CB 1.785 64.993 63.200 0.013 0.000 0.978 200 S HN 0.468 nan 8.310 nan 0.000 0.489 201 T N 3.003 117.542 114.554 -0.025 0.000 2.797 201 T HA 0.531 4.877 4.350 -0.006 0.000 0.279 201 T C -0.122 174.552 174.700 -0.044 0.000 0.991 201 T CA -0.495 61.581 62.100 -0.041 0.000 0.979 201 T CB 1.077 69.917 68.868 -0.047 0.000 0.943 201 T HN 0.316 nan 8.240 nan 0.000 0.444 202 V N 2.539 122.415 119.914 -0.063 0.000 2.975 202 V HA 0.682 4.798 4.120 -0.006 0.000 0.318 202 V C -0.035 176.005 176.094 -0.091 0.000 1.077 202 V CA -0.805 61.454 62.300 -0.068 0.000 1.000 202 V CB 1.888 33.668 31.823 -0.071 0.000 1.066 202 V HN 0.916 nan 8.190 nan 0.000 0.452 203 E N 1.748 121.897 120.200 -0.085 0.000 2.343 203 E HA 0.425 4.771 4.350 -0.006 0.000 0.286 203 E C -1.663 174.885 176.600 -0.086 0.000 0.915 203 E CA -0.761 55.581 56.400 -0.098 0.000 0.784 203 E CB 1.676 31.332 29.700 -0.074 0.000 1.251 203 E HN 0.486 nan 8.360 nan 0.000 0.407 204 K N 1.780 122.115 120.400 -0.108 0.000 2.281 204 K HA 0.638 4.954 4.320 -0.006 0.000 0.242 204 K C -0.887 175.686 176.600 -0.046 0.000 0.971 204 K CA -0.709 55.529 56.287 -0.082 0.000 0.834 204 K CB 2.115 34.549 32.500 -0.111 0.000 1.181 204 K HN 0.584 nan 8.250 nan 0.000 0.435 205 T N -0.100 114.455 114.554 0.002 0.000 2.903 205 T HA 0.604 4.951 4.350 -0.006 0.000 0.299 205 T C -0.716 174.055 174.700 0.117 0.000 1.093 205 T CA -0.837 61.304 62.100 0.070 0.000 1.002 205 T CB 1.729 70.632 68.868 0.059 0.000 1.127 205 T HN 0.388 nan 8.240 nan 0.000 0.488 206 V N -1.312 118.734 119.914 0.219 0.000 2.925 206 V HA 1.049 5.166 4.120 -0.006 0.000 0.311 206 V C -0.838 175.463 176.094 0.344 0.000 1.104 206 V CA -1.269 61.201 62.300 0.284 0.000 0.954 206 V CB 1.413 33.444 31.823 0.348 0.000 1.022 206 V HN 1.256 nan 8.190 nan 0.000 0.427 207 A N 3.462 126.444 122.820 0.270 0.000 2.401 207 A HA 0.989 5.306 4.320 -0.006 0.000 0.310 207 A C -2.012 175.591 177.584 0.031 0.000 1.075 207 A CA -1.714 50.393 52.037 0.117 0.000 0.746 207 A CB 1.580 20.617 19.000 0.062 0.000 1.277 207 A HN 0.706 nan 8.150 nan 0.000 0.425 208 P HA -0.070 nan 4.420 nan 0.000 0.210 208 P C 1.007 178.270 177.300 -0.062 0.000 1.189 208 P CA 1.916 64.683 63.100 -0.556 0.000 0.920 208 P CB -0.469 30.802 31.700 -0.716 0.000 0.782 209 T N 0.000 114.517 114.554 -0.061 0.000 3.816 209 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 209 T CA 0.000 62.106 62.100 0.009 0.000 1.349 209 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658