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 3n77_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQRTIVCPL IQNDGCYLLC KMADNRGVFP GQWALSGGGV EPGERIEEAL DATA SEQUENCE RREIREELGE QLILSDITPW TFRDDIRIKT YADGRQEEIY MIYLIFDCVS DATA SEQUENCE ANRDICINDE FQDYAWVAPA ALALYDLNVA TRHTLALKGL L 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 R N -0.668 119.874 120.500 0.070 0.000 2.856 2 R HA 0.851 5.187 4.340 -0.006 0.000 0.258 2 R C -0.717 175.638 176.300 0.091 0.000 1.066 2 R CA -0.964 55.176 56.100 0.067 0.000 1.045 2 R CB 1.638 31.970 30.300 0.054 0.000 1.178 2 R HN 0.295 nan 8.270 nan 0.000 0.499 3 Q N 1.096 120.934 119.800 0.063 0.000 2.305 3 Q HA 0.412 4.749 4.340 -0.006 0.000 0.271 3 Q C -1.384 174.606 176.000 -0.016 0.000 1.046 3 Q CA -0.666 55.170 55.803 0.055 0.000 0.798 3 Q CB 2.441 31.227 28.738 0.079 0.000 1.286 3 Q HN 0.696 nan 8.270 nan 0.000 0.435 4 R N 1.278 121.728 120.500 -0.084 0.000 2.574 4 R HA 0.543 4.879 4.340 -0.006 0.000 0.288 4 R C -0.957 175.224 176.300 -0.198 0.000 1.004 4 R CA -0.601 55.429 56.100 -0.118 0.000 0.895 4 R CB 2.149 32.381 30.300 -0.114 0.000 1.191 4 R HN 0.419 nan 8.270 nan 0.000 0.444 5 T N 4.075 118.536 114.554 -0.155 0.000 2.771 5 T HA 0.460 4.806 4.350 -0.006 0.000 0.281 5 T C -0.111 174.501 174.700 -0.147 0.000 0.982 5 T CA -0.479 61.520 62.100 -0.169 0.000 0.978 5 T CB 0.720 69.528 68.868 -0.101 0.000 0.930 5 T HN 0.206 nan 8.240 nan 0.000 0.447 6 I N 4.277 124.726 120.570 -0.202 0.000 2.433 6 I HA 0.378 4.544 4.170 -0.006 0.000 0.292 6 I C 0.228 176.378 176.117 0.054 0.000 1.001 6 I CA -1.259 59.980 61.300 -0.101 0.000 1.119 6 I CB 1.640 39.517 38.000 -0.204 0.000 1.289 6 I HN 0.400 nan 8.210 nan 0.000 0.438 7 V N 3.302 123.287 119.914 0.118 0.000 2.407 7 V HA 0.614 4.730 4.120 -0.006 0.000 0.278 7 V C -0.228 176.000 176.094 0.222 0.000 1.037 7 V CA -0.507 61.927 62.300 0.223 0.000 0.900 7 V CB 1.345 33.280 31.823 0.187 0.000 0.983 7 V HN 0.909 nan 8.190 nan 0.000 0.459 8 C N 8.298 127.786 119.300 0.314 0.000 2.397 8 C HA 0.833 5.290 4.460 -0.006 0.000 0.325 8 C C -2.876 172.290 174.990 0.294 0.000 1.201 8 C CA -1.332 57.847 59.018 0.269 0.000 1.377 8 C CB 1.856 29.770 27.740 0.291 0.000 2.038 8 C HN 0.932 nan 8.230 nan 0.000 0.457 9 P HA 0.331 nan 4.420 nan 0.000 0.294 9 P C -1.075 176.326 177.300 0.167 0.000 1.294 9 P CA -0.360 62.852 63.100 0.188 0.000 0.827 9 P CB 1.360 33.109 31.700 0.082 0.000 0.992 10 L N 4.962 126.306 121.223 0.201 0.000 2.287 10 L HA 0.449 4.785 4.340 -0.006 0.000 0.280 10 L C -0.533 176.448 176.870 0.185 0.000 1.055 10 L CA -0.762 54.187 54.840 0.181 0.000 0.863 10 L CB -0.218 41.945 42.059 0.172 0.000 1.245 10 L HN 0.248 nan 8.230 nan 0.000 0.432 11 I N 4.798 125.450 120.570 0.138 0.000 2.331 11 I HA 0.308 4.475 4.170 -0.006 0.000 0.292 11 I C -0.135 176.048 176.117 0.110 0.000 0.998 11 I CA -0.132 61.232 61.300 0.106 0.000 1.267 11 I CB 1.533 39.565 38.000 0.053 0.000 1.386 11 I HN 0.621 nan 8.210 nan 0.000 0.476 12 Q N 7.283 127.114 119.800 0.051 0.000 2.375 12 Q HA 0.409 4.746 4.340 -0.006 0.000 0.271 12 Q C -1.509 174.490 176.000 -0.001 0.000 1.074 12 Q CA -0.773 54.941 55.803 -0.148 0.000 0.808 12 Q CB 2.471 30.947 28.738 -0.438 0.000 1.327 12 Q HN 0.703 nan 8.270 nan 0.000 0.441 13 N N 3.013 121.691 118.700 -0.037 0.000 2.397 13 N HA 0.143 4.879 4.740 -0.006 0.000 0.291 13 N C -1.358 174.022 175.510 -0.217 0.000 1.065 13 N CA -0.048 52.884 53.050 -0.196 0.000 0.884 13 N CB 1.422 39.633 38.487 -0.461 0.000 1.551 13 N HN 0.875 nan 8.380 nan 0.000 0.487 14 D N 2.757 123.051 120.400 -0.177 0.000 2.772 14 D HA -0.151 4.485 4.640 -0.006 0.000 0.233 14 D C 0.969 177.197 176.300 -0.121 0.000 1.143 14 D CA 2.263 56.176 54.000 -0.144 0.000 0.700 14 D CB -1.103 39.598 40.800 -0.165 0.000 1.076 14 D HN 1.057 nan 8.370 nan 0.000 0.430 15 G N -2.185 106.530 108.800 -0.143 0.000 2.199 15 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.254 15 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.254 15 G C 0.645 175.460 174.900 -0.141 0.000 0.982 15 G CA 0.244 45.269 45.100 -0.126 0.000 0.632 15 G HN 0.640 nan 8.290 nan 0.000 0.529 16 C N 0.151 119.374 119.300 -0.129 0.000 2.365 16 C HA 0.777 5.234 4.460 -0.006 0.000 0.349 16 C C 0.042 174.982 174.990 -0.085 0.000 1.191 16 C CA -0.979 58.041 59.018 0.003 0.000 2.114 16 C CB 0.547 28.381 27.740 0.156 0.000 2.367 16 C HN 0.322 nan 8.230 nan 0.000 0.530 17 Y N 1.334 121.706 120.300 0.119 0.000 2.360 17 Y HA 0.531 5.078 4.550 -0.005 0.000 0.337 17 Y C 0.149 175.969 175.900 -0.134 0.000 1.039 17 Y CA -0.738 57.379 58.100 0.028 0.000 1.109 17 Y CB 0.921 39.344 38.460 -0.063 0.000 1.201 17 Y HN 0.495 nan 8.280 nan 0.000 0.458 18 L N 4.886 125.971 121.223 -0.231 0.000 2.360 18 L HA 0.410 4.747 4.340 -0.006 0.000 0.276 18 L C -1.250 175.423 176.870 -0.329 0.000 1.121 18 L CA 0.170 54.601 54.840 -0.682 0.000 0.845 18 L CB -0.145 41.290 42.059 -1.040 0.000 1.143 18 L HN 0.532 nan 8.230 nan 0.000 0.452 19 L N 4.954 126.010 121.223 -0.277 0.000 2.362 19 L HA 0.559 4.896 4.340 -0.006 0.000 0.271 19 L C -0.927 175.995 176.870 0.088 0.000 1.002 19 L CA -0.693 54.102 54.840 -0.077 0.000 0.818 19 L CB 2.004 44.004 42.059 -0.100 0.000 1.298 19 L HN 0.613 nan 8.230 nan 0.000 0.420 20 C N 1.671 120.960 119.300 -0.018 0.000 2.417 20 C HA 0.371 4.828 4.460 -0.006 0.000 0.324 20 C C 0.144 174.997 174.990 -0.228 0.000 1.240 20 C CA -1.040 57.815 59.018 -0.271 0.000 1.632 20 C CB 1.646 28.692 27.740 -1.156 0.000 2.241 20 C HN 0.666 nan 8.230 nan 0.000 0.499 21 K N 3.470 123.544 120.400 -0.544 0.000 2.262 21 K HA 0.353 4.669 4.320 -0.006 0.000 0.282 21 K C 0.031 176.527 176.600 -0.174 0.000 1.066 21 K CA -0.386 55.385 56.287 -0.860 0.000 0.901 21 K CB 0.412 32.030 32.500 -1.471 0.000 1.089 21 K HN 0.614 nan 8.250 nan 0.000 0.476 22 M N 2.886 122.456 119.600 -0.051 0.000 2.249 22 M HA 0.047 4.523 4.480 -0.006 0.000 0.340 22 M C 0.535 176.802 176.300 -0.055 0.000 1.166 22 M CA 0.130 55.455 55.300 0.042 0.000 1.115 22 M CB 0.265 32.877 32.600 0.022 0.000 1.606 22 M HN 0.734 nan 8.290 nan 0.000 0.448 23 A N 2.391 125.164 122.820 -0.078 0.000 2.466 23 A HA 0.031 4.348 4.320 -0.006 0.000 0.238 23 A C 0.832 178.380 177.584 -0.060 0.000 1.074 23 A CA -0.247 51.746 52.037 -0.074 0.000 0.774 23 A CB 0.034 18.977 19.000 -0.096 0.000 1.015 23 A HN 0.826 nan 8.150 nan 0.000 0.498 24 D N 0.205 120.577 120.400 -0.047 0.000 2.378 24 D HA -0.048 4.588 4.640 -0.006 0.000 0.222 24 D C 0.197 176.478 176.300 -0.032 0.000 0.980 24 D CA 1.050 55.031 54.000 -0.033 0.000 0.907 24 D CB 0.095 40.880 40.800 -0.024 0.000 0.899 24 D HN 0.465 nan 8.370 nan 0.000 0.527 25 N N 0.681 119.356 118.700 -0.043 0.000 2.416 25 N HA 0.076 4.813 4.740 -0.006 0.000 0.267 25 N C -0.635 174.843 175.510 -0.053 0.000 1.294 25 N CA -0.161 52.862 53.050 -0.045 0.000 0.891 25 N CB 0.821 39.282 38.487 -0.043 0.000 1.238 25 N HN -0.003 nan 8.380 nan 0.000 0.508 26 R N 0.171 120.639 120.500 -0.053 0.000 2.599 26 R HA 0.702 5.038 4.340 -0.006 0.000 0.295 26 R C 0.591 176.877 176.300 -0.024 0.000 0.963 26 R CA -0.615 55.452 56.100 -0.055 0.000 0.883 26 R CB 1.504 31.751 30.300 -0.088 0.000 1.171 26 R HN 0.159 nan 8.270 nan 0.000 0.450 27 G N 0.069 108.860 108.800 -0.015 0.000 2.707 27 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.686 27 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.686 27 G C 0.357 175.252 174.900 -0.008 0.000 1.315 27 G CA -0.430 44.682 45.100 0.020 0.000 0.832 27 G HN 0.260 nan 8.290 nan 0.000 0.573 28 V N -0.093 119.821 119.914 -0.000 0.000 2.453 28 V HA 0.144 4.261 4.120 -0.006 0.000 0.247 28 V C 1.128 177.024 176.094 -0.329 0.000 1.048 28 V CA 1.886 64.095 62.300 -0.152 0.000 1.049 28 V CB -0.598 31.137 31.823 -0.147 0.000 0.672 28 V HN 0.448 nan 8.190 nan 0.000 0.457 29 F N 1.562 121.516 119.950 0.006 0.000 2.402 29 F HA 0.498 5.022 4.527 -0.006 0.000 0.355 29 F C -2.183 173.617 175.800 0.001 0.000 1.123 29 F CA -2.807 55.197 58.000 0.007 0.000 1.021 29 F CB 1.128 40.139 39.000 0.017 0.000 1.160 29 F HN -0.043 nan 8.300 nan 0.000 0.451 30 P HA 0.216 nan 4.420 nan 0.000 0.275 30 P C 0.575 177.908 177.300 0.055 0.000 1.228 30 P CA 0.101 63.237 63.100 0.060 0.000 0.786 30 P CB 1.319 33.032 31.700 0.021 0.000 0.927 31 G N 0.972 109.770 108.800 -0.003 0.000 2.143 31 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.248 31 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.248 31 G C 0.143 174.996 174.900 -0.078 0.000 0.991 31 G CA -0.182 44.878 45.100 -0.067 0.000 0.689 31 G HN 0.623 nan 8.290 nan 0.000 0.522 32 Q N -1.383 118.422 119.800 0.008 0.000 2.417 32 Q HA 0.412 4.749 4.340 -0.006 0.000 0.241 32 Q C -0.076 175.934 176.000 0.016 0.000 1.008 32 Q CA -0.160 55.689 55.803 0.077 0.000 0.901 32 Q CB 0.688 29.500 28.738 0.123 0.000 1.259 32 Q HN 0.421 nan 8.270 nan 0.000 0.489 33 W N 0.286 121.645 121.300 0.099 0.000 2.376 33 W HA 0.566 5.223 4.660 -0.005 0.000 0.322 33 W C -0.174 176.373 176.519 0.048 0.000 1.160 33 W CA -0.133 57.266 57.345 0.089 0.000 1.218 33 W CB 1.248 30.789 29.460 0.134 0.000 1.205 33 W HN 0.619 nan 8.180 nan 0.000 0.559 34 A N 2.394 125.361 122.820 0.243 0.000 2.609 34 A HA 0.758 5.075 4.320 -0.006 0.000 0.291 34 A C -1.502 176.123 177.584 0.067 0.000 1.096 34 A CA -0.937 51.189 52.037 0.148 0.000 0.684 34 A CB 0.916 20.027 19.000 0.185 0.000 1.282 34 A HN 0.590 nan 8.150 nan 0.000 0.412 35 L N 1.610 122.869 121.223 0.060 0.000 2.418 35 L HA 0.419 4.755 4.340 -0.006 0.000 0.265 35 L C 1.300 178.219 176.870 0.081 0.000 1.143 35 L CA -0.390 54.469 54.840 0.033 0.000 0.809 35 L CB 1.339 43.434 42.059 0.059 0.000 1.124 35 L HN 0.954 nan 8.230 nan 0.000 0.456 36 S N 0.607 116.330 115.700 0.040 0.000 2.641 36 S HA 0.818 5.285 4.470 -0.006 0.000 0.261 36 S C 0.135 174.831 174.600 0.159 0.000 1.257 36 S CA 0.020 58.307 58.200 0.146 0.000 0.983 36 S CB 1.542 64.777 63.200 0.058 0.000 0.990 36 S HN 1.077 nan 8.310 nan 0.000 0.572 37 G N -1.867 107.031 108.800 0.164 0.000 2.361 37 G HA2 0.543 4.499 3.960 -0.006 0.000 0.305 37 G HA3 0.543 4.499 3.960 -0.006 0.000 0.305 37 G C -0.502 174.462 174.900 0.106 0.000 1.367 37 G CA -0.180 44.999 45.100 0.132 0.000 0.951 37 G HN 1.762 nan 8.290 nan 0.000 0.615 38 G N -1.676 107.170 108.800 0.078 0.000 2.490 38 G HA2 0.851 4.807 3.960 -0.006 0.000 0.308 38 G HA3 0.851 4.807 3.960 -0.006 0.000 0.308 38 G C 0.137 175.050 174.900 0.022 0.000 1.286 38 G CA 0.486 45.611 45.100 0.042 0.000 0.825 38 G HN 1.838 nan 8.290 nan 0.000 0.479 39 G N -1.626 107.175 108.800 0.002 0.000 2.580 39 G HA2 0.554 4.510 3.960 -0.006 0.000 0.278 39 G HA3 0.554 4.510 3.960 -0.006 0.000 0.278 39 G C -0.683 174.216 174.900 -0.003 0.000 1.212 39 G CA -0.275 44.819 45.100 -0.010 0.000 0.939 39 G HN 1.053 nan 8.290 nan 0.000 0.513 40 V N 1.212 121.123 119.914 -0.005 0.000 2.370 40 V HA 0.285 4.401 4.120 -0.006 0.000 0.283 40 V C -0.187 175.904 176.094 -0.005 0.000 1.023 40 V CA -0.895 61.405 62.300 0.001 0.000 0.857 40 V CB 1.297 33.126 31.823 0.010 0.000 0.985 40 V HN 0.642 nan 8.190 nan 0.000 0.443 41 E N 4.826 125.024 120.200 -0.004 0.000 2.373 41 E HA 0.326 4.673 4.350 -0.006 0.000 0.263 41 E C -2.407 174.191 176.600 -0.004 0.000 1.073 41 E CA -2.017 54.380 56.400 -0.005 0.000 0.894 41 E CB 0.721 30.417 29.700 -0.005 0.000 1.008 41 E HN 0.406 nan 8.360 nan 0.000 0.420 42 P HA 0.041 nan 4.420 nan 0.000 0.265 42 P C 0.627 177.926 177.300 -0.002 0.000 1.193 42 P CA 0.845 63.943 63.100 -0.003 0.000 0.765 42 P CB 0.396 32.094 31.700 -0.003 0.000 0.823 43 G N 1.307 110.106 108.800 -0.000 0.000 2.176 43 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.253 43 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.253 43 G C -0.061 174.840 174.900 0.002 0.000 0.979 43 G CA 0.295 45.395 45.100 0.001 0.000 0.641 43 G HN 0.723 nan 8.290 nan 0.000 0.530 44 E N 0.487 120.689 120.200 0.003 0.000 2.212 44 E HA 0.733 5.079 4.350 -0.006 0.000 0.268 44 E C 0.107 176.714 176.600 0.012 0.000 0.902 44 E CA -1.365 55.038 56.400 0.005 0.000 0.779 44 E CB 1.544 31.245 29.700 0.001 0.000 1.172 44 E HN 0.092 nan 8.360 nan 0.000 0.409 45 R N 2.196 122.705 120.500 0.016 0.000 2.694 45 R HA 0.126 4.462 4.340 -0.006 0.000 0.268 45 R C 1.533 177.856 176.300 0.039 0.000 1.061 45 R CA -0.006 56.112 56.100 0.030 0.000 1.133 45 R CB 0.234 30.554 30.300 0.034 0.000 1.020 45 R HN 0.819 nan 8.270 nan 0.000 0.475 46 I N -1.380 119.235 120.570 0.075 0.000 2.264 46 I HA -0.241 3.926 4.170 -0.006 0.000 0.248 46 I C 1.851 178.001 176.117 0.055 0.000 1.111 46 I CA 1.558 62.927 61.300 0.114 0.000 1.382 46 I CB -0.299 37.831 38.000 0.216 0.000 1.060 46 I HN 0.633 nan 8.210 nan 0.000 0.418 47 E N 1.465 121.698 120.200 0.055 0.000 2.106 47 E HA -0.218 4.129 4.350 -0.006 0.000 0.192 47 E C 2.066 178.603 176.600 -0.105 0.000 0.984 47 E CA 1.165 57.506 56.400 -0.098 0.000 0.806 47 E CB 0.019 29.729 29.700 0.016 0.000 0.750 47 E HN 0.637 nan 8.360 nan 0.000 0.458 48 E N 0.355 120.531 120.200 -0.039 0.000 2.058 48 E HA -0.215 4.131 4.350 -0.006 0.000 0.194 48 E C 2.080 178.653 176.600 -0.045 0.000 0.997 48 E CA 1.031 57.411 56.400 -0.034 0.000 0.801 48 E CB -0.170 29.523 29.700 -0.011 0.000 0.746 48 E HN 0.318 nan 8.360 nan 0.000 0.450 49 A N 1.304 124.101 122.820 -0.039 0.000 1.883 49 A HA -0.200 4.117 4.320 -0.006 0.000 0.217 49 A C 2.208 179.752 177.584 -0.066 0.000 1.186 49 A CA 1.258 53.274 52.037 -0.035 0.000 0.624 49 A CB -0.673 18.320 19.000 -0.011 0.000 0.822 49 A HN 0.221 nan 8.150 nan 0.000 0.444 50 L N -0.246 120.894 121.223 -0.138 0.000 1.989 50 L HA -0.176 4.160 4.340 -0.006 0.000 0.211 50 L C 2.579 179.364 176.870 -0.142 0.000 1.071 50 L CA 2.141 56.858 54.840 -0.206 0.000 0.749 50 L CB -0.437 41.309 42.059 -0.523 0.000 0.890 50 L HN 0.355 nan 8.230 nan 0.000 0.431 51 R N -1.095 119.325 120.500 -0.133 0.000 2.092 51 R HA -0.150 4.186 4.340 -0.006 0.000 0.231 51 R C 2.434 178.706 176.300 -0.047 0.000 1.119 51 R CA 1.404 57.454 56.100 -0.082 0.000 0.970 51 R CB -0.424 29.836 30.300 -0.068 0.000 0.864 51 R HN 0.386 nan 8.270 nan 0.000 0.440 52 R N 1.248 121.723 120.500 -0.041 0.000 2.073 52 R HA -0.136 4.200 4.340 -0.006 0.000 0.234 52 R C 1.702 177.993 176.300 -0.014 0.000 1.134 52 R CA 1.498 57.585 56.100 -0.023 0.000 0.952 52 R CB 0.034 30.322 30.300 -0.019 0.000 0.850 52 R HN 0.170 nan 8.270 nan 0.000 0.433 53 E N 0.533 120.724 120.200 -0.015 0.000 2.150 53 E HA -0.178 4.168 4.350 -0.006 0.000 0.193 53 E C 2.115 178.725 176.600 0.016 0.000 0.985 53 E CA 1.113 57.516 56.400 0.005 0.000 0.814 53 E CB -0.115 29.592 29.700 0.012 0.000 0.752 53 E HN 0.486 nan 8.360 nan 0.000 0.466 54 I N 0.891 121.458 120.570 -0.004 0.000 2.142 54 I HA -0.290 3.876 4.170 -0.006 0.000 0.240 54 I C 2.680 178.799 176.117 0.003 0.000 1.078 54 I CA 1.196 62.495 61.300 -0.003 0.000 1.343 54 I CB -0.222 37.767 38.000 -0.018 0.000 1.046 54 I HN 0.007 nan 8.210 nan 0.000 0.405 55 R N 0.522 121.020 120.500 -0.003 0.000 2.091 55 R HA -0.199 4.137 4.340 -0.006 0.000 0.238 55 R C 2.215 178.520 176.300 0.009 0.000 1.136 55 R CA 1.663 57.763 56.100 0.000 0.000 0.959 55 R CB -0.328 29.969 30.300 -0.004 0.000 0.856 55 R HN 0.479 nan 8.270 nan 0.000 0.437 56 E N 0.282 120.490 120.200 0.013 0.000 2.051 56 E HA -0.191 4.155 4.350 -0.006 0.000 0.192 56 E C 1.892 178.516 176.600 0.040 0.000 0.991 56 E CA 1.281 57.693 56.400 0.019 0.000 0.799 56 E CB 0.061 29.769 29.700 0.014 0.000 0.748 56 E HN 0.434 nan 8.360 nan 0.000 0.449 57 E N -0.064 120.177 120.200 0.069 0.000 2.170 57 E HA -0.004 4.342 4.350 -0.006 0.000 0.191 57 E C 1.669 178.340 176.600 0.117 0.000 0.981 57 E CA 0.554 57.043 56.400 0.148 0.000 0.830 57 E CB 0.345 30.194 29.700 0.247 0.000 0.775 57 E HN 0.198 nan 8.360 nan 0.000 0.470 58 L N -0.796 120.445 121.223 0.031 0.000 2.858 58 L HA 0.347 4.684 4.340 -0.006 0.000 0.251 58 L C 0.706 177.554 176.870 -0.036 0.000 1.149 58 L CA -0.084 54.732 54.840 -0.039 0.000 0.955 58 L CB 0.846 42.860 42.059 -0.074 0.000 1.289 58 L HN 0.111 nan 8.230 nan 0.000 0.542 59 G N 0.920 109.715 108.800 -0.008 0.000 2.707 59 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.686 59 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.686 59 G C -0.094 174.804 174.900 -0.003 0.000 1.315 59 G CA -0.426 44.670 45.100 -0.006 0.000 0.832 59 G HN 0.158 nan 8.290 nan 0.000 0.573 60 E N -0.157 120.042 120.200 -0.001 0.000 2.442 60 E HA 0.055 4.401 4.350 -0.006 0.000 0.195 60 E C 2.410 179.011 176.600 0.001 0.000 1.030 60 E CA 0.828 57.228 56.400 0.000 0.000 0.869 60 E CB 0.138 29.839 29.700 0.001 0.000 0.857 60 E HN 0.379 nan 8.360 nan 0.000 0.505 61 Q N -0.178 119.623 119.800 0.001 0.000 2.378 61 Q HA 0.031 4.367 4.340 -0.006 0.000 0.205 61 Q C 0.279 176.282 176.000 0.006 0.000 0.954 61 Q CA 0.217 56.021 55.803 0.003 0.000 0.901 61 Q CB -0.118 28.622 28.738 0.004 0.000 0.981 61 Q HN 0.211 nan 8.270 nan 0.000 0.483 62 L N 2.135 123.364 121.223 0.011 0.000 2.433 62 L HA 0.097 4.434 4.340 -0.006 0.000 0.275 62 L C -0.600 176.281 176.870 0.018 0.000 1.128 62 L CA 0.202 55.059 54.840 0.027 0.000 0.875 62 L CB 0.272 42.356 42.059 0.042 0.000 1.171 62 L HN -0.085 nan 8.230 nan 0.000 0.463 63 I N 6.938 127.515 120.570 0.013 0.000 2.330 63 I HA 0.244 4.411 4.170 -0.006 0.000 0.289 63 I C -0.075 176.048 176.117 0.010 0.000 1.001 63 I CA -0.499 60.804 61.300 0.005 0.000 1.193 63 I CB 1.081 39.078 38.000 -0.005 0.000 1.345 63 I HN 0.498 nan 8.210 nan 0.000 0.461 64 L N 4.676 125.906 121.223 0.012 0.000 2.305 64 L HA 0.258 4.595 4.340 -0.006 0.000 0.281 64 L C 1.537 178.413 176.870 0.011 0.000 1.085 64 L CA -0.022 54.828 54.840 0.017 0.000 0.813 64 L CB 1.448 43.517 42.059 0.016 0.000 1.157 64 L HN 0.672 nan 8.230 nan 0.000 0.436 65 S N 1.217 116.923 115.700 0.010 0.000 2.362 65 S HA -0.036 4.431 4.470 -0.006 0.000 0.221 65 S C 0.323 174.934 174.600 0.018 0.000 1.032 65 S CA 0.953 59.157 58.200 0.007 0.000 0.973 65 S CB 0.149 63.347 63.200 -0.002 0.000 0.849 65 S HN 0.838 nan 8.310 nan 0.000 0.465 66 D N -1.441 118.976 120.400 0.029 0.000 2.653 66 D HA 0.463 5.100 4.640 -0.006 0.000 0.258 66 D C -1.696 174.644 176.300 0.067 0.000 1.252 66 D CA -0.453 53.574 54.000 0.045 0.000 0.777 66 D CB 1.359 42.187 40.800 0.046 0.000 1.339 66 D HN 0.203 nan 8.370 nan 0.000 0.422 67 I N 1.057 121.682 120.570 0.092 0.000 2.499 67 I HA 0.402 4.568 4.170 -0.006 0.000 0.288 67 I C -0.682 175.570 176.117 0.225 0.000 1.048 67 I CA -0.465 60.926 61.300 0.151 0.000 1.062 67 I CB 2.352 40.407 38.000 0.091 0.000 1.238 67 I HN 0.137 nan 8.210 nan 0.000 0.426 68 T N 5.798 120.525 114.554 0.288 0.000 2.879 68 T HA 0.374 4.720 4.350 -0.006 0.000 0.290 68 T C -2.686 172.164 174.700 0.249 0.000 0.993 68 T CA -1.491 60.757 62.100 0.247 0.000 0.975 68 T CB 1.996 70.959 68.868 0.157 0.000 0.981 68 T HN 0.202 nan 8.240 nan 0.000 0.439 69 P HA 0.030 nan 4.420 nan 0.000 0.264 69 P C -0.603 176.696 177.300 -0.002 0.000 1.183 69 P CA -0.063 62.856 63.100 -0.301 0.000 0.763 69 P CB 0.697 32.239 31.700 -0.264 0.000 0.807 70 W N 4.464 125.653 121.300 -0.185 0.000 3.531 70 W HA 0.303 4.961 4.660 -0.004 0.000 0.243 70 W C -0.028 176.445 176.519 -0.077 0.000 1.079 70 W CA 1.141 58.440 57.345 -0.076 0.000 2.370 70 W CB -0.198 29.248 29.460 -0.024 0.000 1.270 70 W HN 0.284 nan 8.180 nan 0.000 0.576 71 T N -0.383 113.753 114.554 -0.697 0.000 2.671 71 T HA 0.511 4.857 4.350 -0.006 0.000 0.300 71 T C -1.649 172.781 174.700 -0.450 0.000 1.238 71 T CA -0.462 61.166 62.100 -0.787 0.000 1.020 71 T CB 0.375 68.419 68.868 -1.373 0.000 1.503 71 T HN 0.120 nan 8.240 nan 0.000 0.497 72 F N 0.404 120.128 119.950 -0.378 0.000 2.611 72 F HA 0.954 5.477 4.527 -0.006 0.000 0.324 72 F C -0.316 175.382 175.800 -0.170 0.000 1.061 72 F CA -1.190 56.686 58.000 -0.207 0.000 0.954 72 F CB 1.249 40.168 39.000 -0.134 0.000 1.301 72 F HN 0.850 nan 8.300 nan 0.000 0.482 73 R N 0.121 120.693 120.500 0.119 0.000 2.733 73 R HA 0.671 5.007 4.340 -0.006 0.000 0.272 73 R C -2.245 174.191 176.300 0.227 0.000 1.029 73 R CA -0.925 55.221 56.100 0.076 0.000 0.888 73 R CB 1.945 32.216 30.300 -0.049 0.000 1.251 73 R HN 0.780 nan 8.270 nan 0.000 0.464 74 D N -0.107 120.405 120.400 0.186 0.000 2.531 74 D HA 0.617 5.253 4.640 -0.006 0.000 0.244 74 D C -1.144 175.292 176.300 0.226 0.000 1.090 74 D CA -0.392 53.711 54.000 0.171 0.000 0.989 74 D CB 2.144 43.033 40.800 0.148 0.000 1.433 74 D HN 0.470 nan 8.370 nan 0.000 0.492 75 D N -0.639 119.901 120.400 0.233 0.000 2.663 75 D HA 0.413 5.050 4.640 -0.006 0.000 0.233 75 D C -0.903 175.583 176.300 0.311 0.000 1.240 75 D CA -0.355 53.816 54.000 0.285 0.000 0.774 75 D CB 2.128 43.133 40.800 0.342 0.000 1.443 75 D HN 0.386 nan 8.370 nan 0.000 0.441 76 I N 1.693 122.437 120.570 0.289 0.000 2.354 76 I HA 0.394 4.560 4.170 -0.006 0.000 0.292 76 I C 0.419 176.650 176.117 0.190 0.000 0.989 76 I CA -0.551 60.904 61.300 0.257 0.000 1.188 76 I CB 1.433 39.550 38.000 0.195 0.000 1.342 76 I HN -0.051 nan 8.210 nan 0.000 0.457 77 R N 6.088 126.688 120.500 0.167 0.000 2.532 77 R HA 0.668 5.004 4.340 -0.006 0.000 0.295 77 R C -0.904 175.466 176.300 0.118 0.000 0.968 77 R CA -0.826 55.356 56.100 0.137 0.000 0.916 77 R CB 2.084 32.459 30.300 0.125 0.000 1.124 77 R HN 0.531 nan 8.270 nan 0.000 0.463 78 I N 2.493 123.127 120.570 0.106 0.000 2.377 78 I HA 0.256 4.422 4.170 -0.006 0.000 0.293 78 I C 0.101 176.277 176.117 0.099 0.000 0.987 78 I CA -0.529 60.830 61.300 0.098 0.000 1.185 78 I CB 1.551 39.602 38.000 0.086 0.000 1.341 78 I HN 0.290 nan 8.210 nan 0.000 0.455 79 K N 5.173 125.646 120.400 0.121 0.000 2.240 79 K HA 0.427 4.743 4.320 -0.006 0.000 0.271 79 K C -0.933 175.792 176.600 0.207 0.000 1.018 79 K CA -0.297 56.068 56.287 0.130 0.000 0.874 79 K CB 1.175 33.754 32.500 0.131 0.000 1.098 79 K HN 0.551 nan 8.250 nan 0.000 0.458 80 T N 4.327 118.975 114.554 0.156 0.000 2.758 80 T HA 0.278 4.624 4.350 -0.006 0.000 0.285 80 T C -0.706 174.134 174.700 0.234 0.000 0.981 80 T CA -0.404 61.812 62.100 0.194 0.000 0.965 80 T CB 0.100 69.028 68.868 0.099 0.000 0.927 80 T HN 0.299 nan 8.240 nan 0.000 0.448 81 Y N 1.022 121.321 120.300 -0.001 0.000 2.282 81 Y HA 0.471 5.018 4.550 -0.006 0.000 0.335 81 Y C 1.727 177.623 175.900 -0.006 0.000 1.335 81 Y CA -1.367 56.731 58.100 -0.004 0.000 1.529 81 Y CB 0.001 38.460 38.460 -0.002 0.000 1.429 81 Y HN 0.702 nan 8.280 nan 0.000 0.563 82 A N 0.313 123.226 122.820 0.155 0.000 1.940 82 A HA -0.199 4.117 4.320 -0.006 0.000 0.219 82 A C 1.345 178.970 177.584 0.069 0.000 1.176 82 A CA 2.018 54.099 52.037 0.073 0.000 0.631 82 A CB -0.894 18.134 19.000 0.047 0.000 0.814 82 A HN 0.782 nan 8.150 nan 0.000 0.446 83 D N -2.631 117.820 120.400 0.086 0.000 2.325 83 D HA 0.326 4.963 4.640 -0.006 0.000 0.225 83 D C 1.091 177.415 176.300 0.040 0.000 1.096 83 D CA 0.775 54.805 54.000 0.050 0.000 0.844 83 D CB -0.477 40.346 40.800 0.038 0.000 0.925 83 D HN 0.744 nan 8.370 nan 0.000 0.513 84 G N 0.417 109.251 108.800 0.058 0.000 2.199 84 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.254 84 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.254 84 G C 0.409 175.324 174.900 0.026 0.000 0.982 84 G CA -0.115 45.011 45.100 0.042 0.000 0.632 84 G HN 0.460 nan 8.290 nan 0.000 0.529 85 R N 0.529 121.029 120.500 -0.001 0.000 2.643 85 R HA 0.492 4.828 4.340 -0.006 0.000 0.270 85 R C 0.426 176.672 176.300 -0.090 0.000 1.061 85 R CA 0.495 56.542 56.100 -0.089 0.000 1.107 85 R CB 0.311 30.493 30.300 -0.196 0.000 0.999 85 R HN 0.497 nan 8.270 nan 0.000 0.460 86 Q N 0.646 120.379 119.800 -0.111 0.000 2.413 86 Q HA 0.303 4.640 4.340 -0.006 0.000 0.276 86 Q C -1.121 174.839 176.000 -0.067 0.000 1.099 86 Q CA -0.725 55.064 55.803 -0.023 0.000 0.814 86 Q CB 2.852 31.602 28.738 0.021 0.000 1.379 86 Q HN 0.488 nan 8.270 nan 0.000 0.436 87 E N 1.235 121.467 120.200 0.053 0.000 2.272 87 E HA 0.244 4.591 4.350 -0.006 0.000 0.269 87 E C -1.316 175.337 176.600 0.089 0.000 0.877 87 E CA -0.362 56.074 56.400 0.060 0.000 0.755 87 E CB 1.646 31.429 29.700 0.139 0.000 1.192 87 E HN 0.500 nan 8.360 nan 0.000 0.422 88 E N 3.267 123.508 120.200 0.067 0.000 2.249 88 E HA 0.350 4.696 4.350 -0.006 0.000 0.280 88 E C -0.551 176.109 176.600 0.100 0.000 1.016 88 E CA -0.395 56.055 56.400 0.083 0.000 0.830 88 E CB 1.495 31.233 29.700 0.063 0.000 1.081 88 E HN 0.348 nan 8.360 nan 0.000 0.395 89 I N 3.070 123.711 120.570 0.119 0.000 2.382 89 I HA 0.134 4.301 4.170 -0.006 0.000 0.286 89 I C -0.987 175.239 176.117 0.181 0.000 1.002 89 I CA -0.908 60.465 61.300 0.123 0.000 1.135 89 I CB 0.681 38.734 38.000 0.089 0.000 1.288 89 I HN 0.474 nan 8.210 nan 0.000 0.448 90 Y N 8.098 128.414 120.300 0.026 0.000 2.383 90 Y HA 0.515 5.061 4.550 -0.006 0.000 0.344 90 Y C -0.601 175.298 175.900 -0.003 0.000 0.986 90 Y CA -1.140 56.975 58.100 0.025 0.000 1.175 90 Y CB 0.704 39.175 38.460 0.018 0.000 1.152 90 Y HN 0.376 nan 8.280 nan 0.000 0.511 91 M N 8.296 127.664 119.600 -0.387 0.000 2.268 91 M HA 0.413 4.889 4.480 -0.006 0.000 0.344 91 M C -0.959 174.959 176.300 -0.636 0.000 1.106 91 M CA -0.549 54.480 55.300 -0.452 0.000 1.010 91 M CB 1.236 33.677 32.600 -0.264 0.000 1.649 91 M HN 0.515 nan 8.290 nan 0.000 0.443 92 I N 3.260 123.484 120.570 -0.576 0.000 2.378 92 I HA 0.358 4.524 4.170 -0.006 0.000 0.291 92 I C -1.152 174.762 176.117 -0.339 0.000 0.992 92 I CA -0.661 60.428 61.300 -0.351 0.000 1.154 92 I CB 1.312 39.153 38.000 -0.265 0.000 1.315 92 I HN 0.513 nan 8.210 nan 0.000 0.448 93 Y N 6.222 126.515 120.300 -0.012 0.000 2.331 93 Y HA 0.534 5.080 4.550 -0.006 0.000 0.338 93 Y C -0.295 175.643 175.900 0.064 0.000 0.992 93 Y CA -0.716 57.407 58.100 0.037 0.000 1.121 93 Y CB 1.402 39.892 38.460 0.049 0.000 1.184 93 Y HN 0.287 nan 8.280 nan 0.000 0.469 94 L N 5.617 126.969 121.223 0.215 0.000 2.276 94 L HA 0.453 4.789 4.340 -0.006 0.000 0.286 94 L C -0.972 176.026 176.870 0.213 0.000 1.024 94 L CA -0.612 54.319 54.840 0.151 0.000 0.826 94 L CB 0.692 42.830 42.059 0.132 0.000 1.211 94 L HN 0.488 nan 8.230 nan 0.000 0.422 95 I N 3.308 123.944 120.570 0.110 0.000 2.336 95 I HA 0.386 4.552 4.170 -0.006 0.000 0.292 95 I C -0.230 176.011 176.117 0.207 0.000 0.991 95 I CA -0.369 61.082 61.300 0.251 0.000 1.227 95 I CB 1.077 39.246 38.000 0.283 0.000 1.366 95 I HN 0.283 nan 8.210 nan 0.000 0.466 96 F N 3.460 123.556 119.950 0.242 0.000 2.450 96 F HA 0.367 4.890 4.527 -0.007 0.000 0.332 96 F C 0.702 176.630 175.800 0.213 0.000 1.093 96 F CA -0.735 57.396 58.000 0.220 0.000 1.003 96 F CB 1.083 40.170 39.000 0.146 0.000 1.151 96 F HN 0.336 nan 8.300 nan 0.000 0.474 97 D N 1.862 122.472 120.400 0.352 0.000 2.317 97 D HA 0.175 4.812 4.640 -0.006 0.000 0.252 97 D C -0.822 175.598 176.300 0.199 0.000 1.174 97 D CA 0.225 54.350 54.000 0.208 0.000 0.866 97 D CB 1.476 42.339 40.800 0.104 0.000 1.127 97 D HN 0.466 nan 8.370 nan 0.000 0.467 98 C N 3.622 123.015 119.300 0.156 0.000 2.369 98 C HA 0.516 4.972 4.460 -0.006 0.000 0.322 98 C C -0.553 174.483 174.990 0.076 0.000 1.258 98 C CA -0.414 58.673 59.018 0.116 0.000 1.487 98 C CB 0.415 28.219 27.740 0.107 0.000 2.165 98 C HN 0.341 nan 8.230 nan 0.000 0.483 99 V N 6.562 126.507 119.914 0.052 0.000 2.398 99 V HA 0.525 4.641 4.120 -0.006 0.000 0.286 99 V C 0.434 176.545 176.094 0.028 0.000 1.026 99 V CA -0.100 62.213 62.300 0.023 0.000 0.868 99 V CB 1.785 33.608 31.823 0.001 0.000 0.982 99 V HN 1.018 nan 8.190 nan 0.000 0.443 100 S N 3.716 119.439 115.700 0.037 0.000 2.578 100 S HA 0.660 5.126 4.470 -0.006 0.000 0.283 100 S C 0.821 175.400 174.600 -0.035 0.000 1.195 100 S CA -0.022 58.196 58.200 0.030 0.000 1.050 100 S CB 1.927 65.188 63.200 0.102 0.000 1.012 100 S HN 0.965 nan 8.310 nan 0.000 0.511 101 A N 1.671 124.470 122.820 -0.036 0.000 2.218 101 A HA 0.231 4.547 4.320 -0.006 0.000 0.209 101 A C 0.706 178.235 177.584 -0.091 0.000 1.168 101 A CA 0.293 52.295 52.037 -0.059 0.000 0.804 101 A CB -0.775 18.202 19.000 -0.037 0.000 0.834 101 A HN 0.974 nan 8.150 nan 0.000 0.482 102 N N -2.014 116.624 118.700 -0.102 0.000 3.204 102 N HA 0.344 5.081 4.740 -0.006 0.000 0.285 102 N C -0.489 174.891 175.510 -0.217 0.000 1.536 102 N CA -0.874 52.090 53.050 -0.143 0.000 0.832 102 N CB 0.511 38.950 38.487 -0.079 0.000 1.645 102 N HN -0.033 nan 8.380 nan 0.000 0.586 103 R N -0.999 119.353 120.500 -0.246 0.000 2.596 103 R HA 0.248 4.584 4.340 -0.006 0.000 0.369 103 R C -1.002 175.345 176.300 0.077 0.000 1.042 103 R CA -0.437 55.483 56.100 -0.299 0.000 1.120 103 R CB 0.348 30.155 30.300 -0.822 0.000 1.353 103 R HN 0.507 nan 8.270 nan 0.000 0.564 104 D N 1.925 122.351 120.400 0.042 0.000 2.346 104 D HA 0.111 4.747 4.640 -0.006 0.000 0.260 104 D C 0.030 176.350 176.300 0.034 0.000 1.252 104 D CA 0.646 54.677 54.000 0.050 0.000 0.895 104 D CB 1.276 42.087 40.800 0.018 0.000 1.097 104 D HN -0.007 nan 8.370 nan 0.000 0.489 105 I N 1.630 122.176 120.570 -0.040 0.000 2.530 105 I HA 0.193 4.359 4.170 -0.006 0.000 0.297 105 I C -0.015 175.983 176.117 -0.200 0.000 1.011 105 I CA -0.720 60.447 61.300 -0.222 0.000 1.107 105 I CB 1.920 39.508 38.000 -0.686 0.000 1.285 105 I HN 0.365 nan 8.210 nan 0.000 0.436 106 C N 8.390 127.607 119.300 -0.139 0.000 2.534 106 C HA 0.527 4.984 4.460 -0.006 0.000 0.309 106 C C 0.205 175.172 174.990 -0.039 0.000 1.072 106 C CA -0.649 58.334 59.018 -0.059 0.000 1.441 106 C CB -1.072 26.663 27.740 -0.009 0.000 1.906 106 C HN 0.623 nan 8.230 nan 0.000 0.429 107 I N 4.852 125.411 120.570 -0.017 0.000 2.634 107 I HA 0.400 4.567 4.170 -0.006 0.000 0.284 107 I C 0.507 176.697 176.117 0.121 0.000 1.124 107 I CA 0.078 61.430 61.300 0.086 0.000 1.417 107 I CB 0.513 38.620 38.000 0.178 0.000 1.396 107 I HN 0.727 nan 8.210 nan 0.000 0.571 108 N N 4.265 123.058 118.700 0.155 0.000 2.418 108 N HA 0.016 4.753 4.740 -0.006 0.000 0.283 108 N C 0.521 176.051 175.510 0.034 0.000 1.267 108 N CA -0.143 52.951 53.050 0.072 0.000 0.975 108 N CB 0.137 38.644 38.487 0.033 0.000 1.167 108 N HN 0.804 nan 8.380 nan 0.000 0.581 109 D N -1.093 119.288 120.400 -0.032 0.000 2.351 109 D HA -0.174 4.463 4.640 -0.006 0.000 0.216 109 D C 0.567 176.769 176.300 -0.164 0.000 0.968 109 D CA 0.875 54.835 54.000 -0.067 0.000 0.899 109 D CB -0.172 40.592 40.800 -0.061 0.000 0.907 109 D HN 0.708 nan 8.370 nan 0.000 0.514 110 E N -0.600 119.407 120.200 -0.321 0.000 2.268 110 E HA -0.029 4.317 4.350 -0.006 0.000 0.195 110 E C -0.106 176.032 176.600 -0.770 0.000 0.995 110 E CA 0.542 56.571 56.400 -0.618 0.000 0.836 110 E CB 0.059 29.209 29.700 -0.918 0.000 0.763 110 E HN 0.298 nan 8.360 nan 0.000 0.491 111 F N -0.300 119.627 119.950 -0.038 0.000 2.579 111 F HA 0.203 4.727 4.527 -0.005 0.000 0.324 111 F C 1.205 176.974 175.800 -0.052 0.000 1.058 111 F CA -0.921 57.045 58.000 -0.058 0.000 0.944 111 F CB 1.386 40.362 39.000 -0.041 0.000 1.245 111 F HN -0.238 nan 8.300 nan 0.000 0.477 112 Q N -0.702 119.161 119.800 0.106 0.000 2.316 112 Q HA 0.303 4.639 4.340 -0.006 0.000 0.235 112 Q C -0.790 175.224 176.000 0.024 0.000 0.863 112 Q CA 0.129 55.952 55.803 0.033 0.000 0.939 112 Q CB 1.270 29.989 28.738 -0.032 0.000 1.108 112 Q HN 0.589 nan 8.270 nan 0.000 0.522 113 D N -0.532 119.865 120.400 -0.006 0.000 2.671 113 D HA 0.308 4.945 4.640 -0.006 0.000 0.273 113 D C -1.802 174.511 176.300 0.021 0.000 1.264 113 D CA -0.595 53.389 54.000 -0.028 0.000 0.788 113 D CB 1.476 42.215 40.800 -0.102 0.000 1.324 113 D HN 0.130 nan 8.370 nan 0.000 0.424 114 Y N -0.952 119.379 120.300 0.053 0.000 2.644 114 Y HA 0.921 5.467 4.550 -0.007 0.000 0.338 114 Y C -1.540 174.498 175.900 0.229 0.000 1.119 114 Y CA -1.203 56.946 58.100 0.081 0.000 1.060 114 Y CB 1.160 39.550 38.460 -0.116 0.000 1.294 114 Y HN 0.516 nan 8.280 nan 0.000 0.472 115 A N 0.365 123.299 122.820 0.189 0.000 2.574 115 A HA 0.612 4.928 4.320 -0.006 0.000 0.297 115 A C -2.557 174.959 177.584 -0.114 0.000 1.062 115 A CA -0.808 51.250 52.037 0.035 0.000 0.686 115 A CB 0.789 19.773 19.000 -0.027 0.000 1.285 115 A HN 0.755 nan 8.150 nan 0.000 0.403 116 W N 1.715 123.049 121.300 0.056 0.000 2.291 116 W HA 0.551 5.209 4.660 -0.003 0.000 0.312 116 W C -0.479 176.015 176.519 -0.041 0.000 1.061 116 W CA -0.289 57.065 57.345 0.015 0.000 1.296 116 W CB 1.893 31.371 29.460 0.030 0.000 1.223 116 W HN 0.447 nan 8.180 nan 0.000 0.421 117 V N 4.080 124.045 119.914 0.084 0.000 2.448 117 V HA 0.627 4.743 4.120 -0.006 0.000 0.295 117 V C 0.475 176.612 176.094 0.071 0.000 1.025 117 V CA -1.355 60.926 62.300 -0.033 0.000 0.859 117 V CB 0.935 32.557 31.823 -0.335 0.000 0.988 117 V HN 0.609 nan 8.190 nan 0.000 0.431 118 A N 6.477 129.336 122.820 0.065 0.000 2.483 118 A HA 0.436 4.753 4.320 -0.006 0.000 0.238 118 A C -1.333 176.298 177.584 0.079 0.000 1.070 118 A CA -0.747 51.339 52.037 0.081 0.000 0.770 118 A CB -0.022 19.009 19.000 0.053 0.000 1.008 118 A HN 0.715 nan 8.150 nan 0.000 0.497 119 P HA -0.196 nan 4.420 nan 0.000 0.215 119 P C 1.670 178.969 177.300 -0.002 0.000 1.153 119 P CA 2.327 65.462 63.100 0.057 0.000 0.853 119 P CB 0.079 31.832 31.700 0.088 0.000 0.788 120 A N -0.095 122.733 122.820 0.013 0.000 1.986 120 A HA -0.170 4.146 4.320 -0.006 0.000 0.220 120 A C 2.240 179.828 177.584 0.007 0.000 1.171 120 A CA 2.181 54.221 52.037 0.005 0.000 0.640 120 A CB -1.510 17.496 19.000 0.010 0.000 0.811 120 A HN 0.240 nan 8.150 nan 0.000 0.451 121 A N -0.916 121.917 122.820 0.021 0.000 2.132 121 A HA 0.299 4.616 4.320 -0.006 0.000 0.213 121 A C 1.967 179.594 177.584 0.070 0.000 1.154 121 A CA 0.646 52.717 52.037 0.057 0.000 0.753 121 A CB -0.399 18.663 19.000 0.105 0.000 0.826 121 A HN 0.443 nan 8.150 nan 0.000 0.469 122 L N -0.568 120.641 121.223 -0.023 0.000 2.042 122 L HA -0.246 4.090 4.340 -0.006 0.000 0.210 122 L C 3.037 179.901 176.870 -0.010 0.000 1.076 122 L CA 1.293 56.080 54.840 -0.089 0.000 0.749 122 L CB -0.482 41.483 42.059 -0.157 0.000 0.893 122 L HN 0.430 nan 8.230 nan 0.000 0.432 123 A N -0.280 122.535 122.820 -0.007 0.000 2.019 123 A HA -0.140 4.177 4.320 -0.006 0.000 0.219 123 A C 2.195 179.791 177.584 0.019 0.000 1.164 123 A CA 1.334 53.370 52.037 -0.002 0.000 0.644 123 A CB -0.595 18.397 19.000 -0.013 0.000 0.805 123 A HN 0.403 nan 8.150 nan 0.000 0.449 124 L N -1.794 119.451 121.223 0.037 0.000 2.395 124 L HA 0.014 4.351 4.340 -0.006 0.000 0.218 124 L C 0.480 177.322 176.870 -0.046 0.000 1.130 124 L CA -0.134 54.701 54.840 -0.008 0.000 0.826 124 L CB -0.335 41.703 42.059 -0.036 0.000 0.941 124 L HN 0.334 nan 8.230 nan 0.000 0.451 125 Y N 0.159 120.357 120.300 -0.170 0.000 2.457 125 Y HA -0.048 4.499 4.550 -0.006 0.000 0.341 125 Y C 0.806 176.653 175.900 -0.088 0.000 1.240 125 Y CA -0.565 57.392 58.100 -0.238 0.000 1.437 125 Y CB 0.203 38.413 38.460 -0.416 0.000 1.328 125 Y HN -0.114 nan 8.280 nan 0.000 0.588 126 D N 2.955 123.430 120.400 0.125 0.000 2.545 126 D HA 0.125 4.762 4.640 -0.006 0.000 0.227 126 D C -0.797 175.662 176.300 0.265 0.000 1.150 126 D CA 0.112 54.215 54.000 0.173 0.000 1.046 126 D CB -0.703 40.209 40.800 0.187 0.000 1.098 126 D HN 0.352 nan 8.370 nan 0.000 0.502 127 L N 2.610 123.934 121.223 0.168 0.000 2.397 127 L HA 0.164 4.501 4.340 -0.006 0.000 0.271 127 L C 1.192 178.105 176.870 0.072 0.000 1.148 127 L CA -0.943 53.984 54.840 0.145 0.000 0.825 127 L CB 0.322 42.419 42.059 0.063 0.000 1.117 127 L HN 0.357 nan 8.230 nan 0.000 0.456 128 N N 1.926 120.673 118.700 0.079 0.000 2.399 128 N HA 0.027 4.764 4.740 -0.006 0.000 0.250 128 N C 0.655 176.131 175.510 -0.055 0.000 1.272 128 N CA -0.572 52.496 53.050 0.030 0.000 0.928 128 N CB 0.718 39.248 38.487 0.072 0.000 1.158 128 N HN 0.301 nan 8.380 nan 0.000 0.463 129 V N 0.239 120.092 119.914 -0.102 0.000 2.343 129 V HA -0.233 3.883 4.120 -0.006 0.000 0.247 129 V C 2.435 178.272 176.094 -0.429 0.000 1.051 129 V CA 2.472 64.602 62.300 -0.284 0.000 1.036 129 V CB -1.485 30.192 31.823 -0.243 0.000 0.654 129 V HN 0.874 nan 8.190 nan 0.000 0.451 130 A N -0.256 122.424 122.820 -0.234 0.000 1.883 130 A HA -0.246 4.070 4.320 -0.006 0.000 0.217 130 A C 2.406 179.864 177.584 -0.210 0.000 1.186 130 A CA 2.636 54.518 52.037 -0.259 0.000 0.624 130 A CB -1.027 17.882 19.000 -0.152 0.000 0.822 130 A HN 0.507 nan 8.150 nan 0.000 0.444 131 T N -0.957 113.532 114.554 -0.109 0.000 2.777 131 T HA -0.128 4.218 4.350 -0.006 0.000 0.266 131 T C 2.071 176.738 174.700 -0.055 0.000 1.040 131 T CA 1.463 63.531 62.100 -0.053 0.000 1.141 131 T CB -0.209 68.661 68.868 0.003 0.000 0.868 131 T HN 0.528 nan 8.240 nan 0.000 0.444 132 R N 0.013 120.465 120.500 -0.080 0.000 2.081 132 R HA -0.107 4.230 4.340 -0.006 0.000 0.235 132 R C 2.304 178.626 176.300 0.037 0.000 1.131 132 R CA 1.585 57.658 56.100 -0.043 0.000 0.960 132 R CB -0.260 30.004 30.300 -0.059 0.000 0.856 132 R HN 0.633 nan 8.270 nan 0.000 0.436 133 H N -1.500 117.537 119.070 -0.056 0.000 2.352 133 H HA -0.095 4.457 4.556 -0.006 0.000 0.299 133 H C 1.969 177.266 175.328 -0.051 0.000 1.097 133 H CA 1.541 57.553 56.048 -0.061 0.000 1.311 133 H CB 0.096 29.802 29.762 -0.092 0.000 1.377 133 H HN 0.239 nan 8.280 nan 0.000 0.504 134 T N 0.975 115.565 114.554 0.059 0.000 2.708 134 T HA -0.115 4.231 4.350 -0.006 0.000 0.266 134 T C 2.171 176.941 174.700 0.116 0.000 1.037 134 T CA 0.950 63.096 62.100 0.077 0.000 1.146 134 T CB -0.244 68.647 68.868 0.038 0.000 0.865 134 T HN 0.195 nan 8.240 nan 0.000 0.435 135 L N 0.682 121.920 121.223 0.024 0.000 2.141 135 L HA -0.022 4.314 4.340 -0.006 0.000 0.209 135 L C 3.016 179.872 176.870 -0.024 0.000 1.094 135 L CA 0.913 55.724 54.840 -0.049 0.000 0.763 135 L CB -0.665 41.325 42.059 -0.115 0.000 0.908 135 L HN 0.236 nan 8.230 nan 0.000 0.437 136 A N 0.187 123.019 122.820 0.020 0.000 1.883 136 A HA -0.239 4.077 4.320 -0.006 0.000 0.217 136 A C 2.208 179.823 177.584 0.052 0.000 1.186 136 A CA 1.660 53.713 52.037 0.027 0.000 0.624 136 A CB -0.722 18.306 19.000 0.047 0.000 0.822 136 A HN 0.305 nan 8.150 nan 0.000 0.444 137 L N -0.544 120.742 121.223 0.105 0.000 2.131 137 L HA -0.090 4.247 4.340 -0.006 0.000 0.210 137 L C 2.110 179.166 176.870 0.310 0.000 1.092 137 L CA 2.346 57.292 54.840 0.177 0.000 0.759 137 L CB -0.401 41.758 42.059 0.167 0.000 0.903 137 L HN 0.321 nan 8.230 nan 0.000 0.435 138 K N 0.031 120.572 120.400 0.235 0.000 2.432 138 K HA 0.163 4.480 4.320 -0.006 0.000 0.196 138 K C 1.160 177.697 176.600 -0.105 0.000 1.038 138 K CA 0.795 57.028 56.287 -0.089 0.000 0.986 138 K CB -0.280 31.962 32.500 -0.429 0.000 0.782 138 K HN 0.383 nan 8.250 nan 0.000 0.485 139 G N 0.253 109.031 108.800 -0.038 0.000 2.137 139 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.237 139 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.237 139 G C 0.470 175.320 174.900 -0.083 0.000 1.002 139 G CA 0.453 45.526 45.100 -0.045 0.000 0.702 139 G HN 0.308 nan 8.290 nan 0.000 0.515 140 L N -0.812 120.335 121.223 -0.127 0.000 2.554 140 L HA 0.422 4.758 4.340 -0.006 0.000 0.225 140 L C 1.534 178.332 176.870 -0.120 0.000 1.104 140 L CA 0.226 54.964 54.840 -0.170 0.000 0.866 140 L CB -0.035 41.824 42.059 -0.334 0.000 1.047 140 L HN 0.251 nan 8.230 nan 0.000 0.468 141 L N 0.000 121.174 121.223 -0.081 0.000 2.949 141 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 141 L CA 0.000 54.809 54.840 -0.053 0.000 0.813 141 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502