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 3m3h_1_A DATA FIRST_RESID -3 DATA SEQUENCE QSNAMKKEIA SHLLEIGAVF LQPNDPFTWS SGMKSPIYCD NRLTLSYPKV DATA SEQUENCE RQTIAAGLEE LIKEHFPTVE VIAGTXXXGI AHAAWVSDRM DLPMCYVRXX DATA SEQUENCE XXXXXXXNQI EGKAEKGQKV VVVEDLISTG GSAITCVEAL REAGCEVLGI DATA SEQUENCE VSIFTYELEA GKEKLEAANV ASYSLSDYSA LTEVAAEKGI IGQAETKKLQ DATA SEQUENCE EWRKNPADEA WITA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 176.009 176.000 0.016 0.000 1.003 -3 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 -3 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 -2 S N 0.338 116.052 115.700 0.023 0.000 3.917 -2 S HA -0.361 4.110 4.470 0.002 0.000 0.601 -2 S C 0.952 175.574 174.600 0.036 0.000 2.206 -2 S CA 1.509 59.731 58.200 0.036 0.000 4.167 -2 S CB -1.392 61.825 63.200 0.030 0.000 0.372 -2 S HN 0.866 nan 8.310 nan 0.000 0.766 -1 N N 2.660 121.379 118.700 0.032 0.000 2.137 -1 N HA -0.080 4.662 4.740 0.002 0.000 0.190 -1 N C 2.126 177.652 175.510 0.028 0.000 1.017 -1 N CA 2.037 55.105 53.050 0.031 0.000 0.859 -1 N CB -1.496 37.006 38.487 0.025 0.000 1.002 -1 N HN 0.887 nan 8.380 nan 0.000 0.428 0 A N 0.976 123.810 122.820 0.023 0.000 1.877 0 A HA -0.128 4.193 4.320 0.002 0.000 0.216 0 A C 2.316 179.916 177.584 0.027 0.000 1.186 0 A CA 1.768 53.816 52.037 0.019 0.000 0.620 0 A CB -0.542 18.466 19.000 0.014 0.000 0.822 0 A HN 0.259 nan 8.150 nan 0.000 0.443 1 M N 0.128 119.748 119.600 0.034 0.000 2.117 1 M HA -0.115 4.366 4.480 0.002 0.000 0.262 1 M C 1.809 178.145 176.300 0.060 0.000 1.065 1 M CA 1.969 57.298 55.300 0.047 0.000 1.114 1 M CB -0.404 32.223 32.600 0.044 0.000 1.361 1 M HN 0.348 nan 8.290 nan 0.000 0.408 2 K N -0.167 120.268 120.400 0.058 0.000 2.063 2 K HA -0.173 4.148 4.320 0.002 0.000 0.208 2 K C 2.048 178.691 176.600 0.071 0.000 1.048 2 K CA 1.720 58.051 56.287 0.074 0.000 0.928 2 K CB -0.227 32.313 32.500 0.065 0.000 0.713 2 K HN 0.439 nan 8.250 nan 0.000 0.442 3 K N 0.554 120.980 120.400 0.044 0.000 2.103 3 K HA -0.070 4.251 4.320 0.002 0.000 0.204 3 K C 2.048 178.646 176.600 -0.003 0.000 1.052 3 K CA 0.775 57.076 56.287 0.024 0.000 0.945 3 K CB 0.128 32.634 32.500 0.010 0.000 0.722 3 K HN 0.073 nan 8.250 nan 0.000 0.443 4 E N 0.934 121.134 120.200 0.001 0.000 2.077 4 E HA -0.148 4.203 4.350 0.002 0.000 0.193 4 E C 2.036 178.641 176.600 0.009 0.000 0.989 4 E CA 0.928 57.305 56.400 -0.037 0.000 0.800 4 E CB -0.044 29.669 29.700 0.022 0.000 0.746 4 E HN 0.225 nan 8.360 nan 0.000 0.452 5 I N 1.014 121.649 120.570 0.108 0.000 2.252 5 I HA -0.182 3.989 4.170 0.002 0.000 0.245 5 I C 2.442 178.613 176.117 0.089 0.000 1.102 5 I CA 0.962 62.358 61.300 0.160 0.000 1.385 5 I CB -1.463 36.614 38.000 0.129 0.000 1.064 5 I HN -0.063 nan 8.210 nan 0.000 0.414 6 A N 0.595 123.455 122.820 0.067 0.000 1.908 6 A HA -0.201 4.120 4.320 0.002 0.000 0.218 6 A C 2.606 180.170 177.584 -0.033 0.000 1.181 6 A CA 2.231 54.288 52.037 0.033 0.000 0.627 6 A CB -0.792 18.254 19.000 0.076 0.000 0.818 6 A HN 0.426 nan 8.150 nan 0.000 0.445 7 S N -0.806 114.851 115.700 -0.071 0.000 2.359 7 S HA -0.211 4.260 4.470 0.002 0.000 0.224 7 S C 1.778 176.294 174.600 -0.139 0.000 1.035 7 S CA 1.800 59.919 58.200 -0.136 0.000 1.018 7 S CB -0.600 62.467 63.200 -0.221 0.000 0.876 7 S HN 0.819 nan 8.310 nan 0.000 0.448 8 H N 1.005 120.038 119.070 -0.060 0.000 2.353 8 H HA 0.038 4.595 4.556 0.002 0.000 0.300 8 H C 2.074 177.318 175.328 -0.141 0.000 1.090 8 H CA 1.406 57.397 56.048 -0.095 0.000 1.327 8 H CB -0.239 29.474 29.762 -0.083 0.000 1.383 8 H HN 0.210 nan 8.280 nan 0.000 0.508 9 L N 0.053 121.266 121.223 -0.015 0.000 2.046 9 L HA -0.198 4.143 4.340 0.002 0.000 0.208 9 L C 2.199 178.991 176.870 -0.131 0.000 1.077 9 L CA 0.935 55.700 54.840 -0.125 0.000 0.747 9 L CB -0.403 41.530 42.059 -0.210 0.000 0.896 9 L HN 0.286 nan 8.230 nan 0.000 0.432 10 L N -0.484 120.682 121.223 -0.095 0.000 2.027 10 L HA -0.200 4.141 4.340 0.002 0.000 0.206 10 L C 2.555 179.406 176.870 -0.032 0.000 1.074 10 L CA 1.318 56.126 54.840 -0.052 0.000 0.745 10 L CB -0.453 41.584 42.059 -0.038 0.000 0.898 10 L HN 0.254 nan 8.230 nan 0.000 0.433 11 E N 0.353 120.523 120.200 -0.050 0.000 2.118 11 E HA -0.231 4.120 4.350 0.002 0.000 0.195 11 E C 2.016 178.567 176.600 -0.081 0.000 0.992 11 E CA 1.632 58.005 56.400 -0.045 0.000 0.804 11 E CB -0.135 29.542 29.700 -0.038 0.000 0.741 11 E HN 0.658 nan 8.360 nan 0.000 0.458 12 I N -3.622 116.837 120.570 -0.186 0.000 3.684 12 I HA 0.305 4.477 4.170 0.002 0.000 0.304 12 I C 1.181 177.217 176.117 -0.136 0.000 1.278 12 I CA 0.556 61.633 61.300 -0.372 0.000 1.272 12 I CB 0.206 37.641 38.000 -0.942 0.000 1.029 12 I HN 0.118 nan 8.210 nan 0.000 0.458 13 G N 1.517 110.304 108.800 -0.021 0.000 2.137 13 G HA2 -0.292 3.669 3.960 0.002 0.000 0.237 13 G HA3 -0.292 3.669 3.960 0.002 0.000 0.237 13 G C 0.888 175.833 174.900 0.075 0.000 1.002 13 G CA 0.321 45.507 45.100 0.143 0.000 0.702 13 G HN 0.726 nan 8.290 nan 0.000 0.515 14 A N -1.292 121.459 122.820 -0.115 0.000 2.123 14 A HA 0.614 4.935 4.320 0.002 0.000 0.214 14 A C 1.033 178.338 177.584 -0.465 0.000 1.152 14 A CA 1.585 53.478 52.037 -0.241 0.000 0.728 14 A CB 0.454 19.333 19.000 -0.202 0.000 0.814 14 A HN 1.135 nan 8.150 nan 0.000 0.464 15 V N 0.549 120.215 119.914 -0.413 0.000 2.638 15 V HA 0.540 4.661 4.120 0.002 0.000 0.306 15 V C -1.420 174.544 176.094 -0.217 0.000 1.052 15 V CA -0.700 61.314 62.300 -0.476 0.000 0.885 15 V CB 1.453 33.009 31.823 -0.445 0.000 0.999 15 V HN 0.276 nan 8.190 nan 0.000 0.424 16 F N 4.357 124.332 119.950 0.041 0.000 2.492 16 F HA 0.788 5.316 4.527 0.002 0.000 0.327 16 F C -0.187 175.766 175.800 0.254 0.000 1.079 16 F CA -1.510 56.582 58.000 0.153 0.000 0.967 16 F CB 1.372 40.510 39.000 0.230 0.000 1.169 16 F HN 0.135 nan 8.300 nan 0.000 0.472 17 L N 2.810 124.290 121.223 0.428 0.000 2.385 17 L HA 0.539 4.880 4.340 0.002 0.000 0.273 17 L C -0.651 176.331 176.870 0.186 0.000 0.990 17 L CA -0.620 54.388 54.840 0.279 0.000 0.821 17 L CB 2.018 44.144 42.059 0.112 0.000 1.279 17 L HN 0.525 nan 8.230 nan 0.000 0.412 18 Q N 2.926 122.749 119.800 0.038 0.000 3.557 18 Q HA 0.212 4.553 4.340 0.002 0.000 0.264 18 Q C -2.205 173.719 176.000 -0.126 0.000 0.850 18 Q CA -1.277 54.419 55.803 -0.180 0.000 0.833 18 Q CB 1.738 30.099 28.738 -0.629 0.000 1.505 18 Q HN 0.340 nan 8.270 nan 0.000 0.402 19 P HA -0.072 nan 4.420 nan 0.000 0.220 19 P C 0.591 177.960 177.300 0.115 0.000 1.148 19 P CA 1.248 64.427 63.100 0.132 0.000 0.803 19 P CB 0.358 32.132 31.700 0.124 0.000 0.782 20 N N -1.273 117.431 118.700 0.006 0.000 2.412 20 N HA -0.029 4.712 4.740 0.002 0.000 0.184 20 N C 0.040 175.501 175.510 -0.081 0.000 1.101 20 N CA 0.196 53.226 53.050 -0.034 0.000 0.881 20 N CB 0.039 38.507 38.487 -0.032 0.000 0.969 20 N HN -0.001 nan 8.380 nan 0.000 0.459 21 D N 0.370 120.700 120.400 -0.117 0.000 2.714 21 D HA 0.211 4.852 4.640 0.002 0.000 0.264 21 D C -2.793 173.364 176.300 -0.239 0.000 1.231 21 D CA -2.002 51.901 54.000 -0.161 0.000 0.802 21 D CB 0.672 41.371 40.800 -0.168 0.000 1.319 21 D HN -0.140 nan 8.370 nan 0.000 0.528 22 P HA 0.075 nan 4.420 nan 0.000 0.265 22 P C -0.245 176.981 177.300 -0.123 0.000 1.187 22 P CA 0.116 63.185 63.100 -0.052 0.000 0.766 22 P CB 0.252 32.002 31.700 0.083 0.000 0.820 23 F N 0.529 120.520 119.950 0.069 0.000 2.406 23 F HA 0.257 4.785 4.527 0.002 0.000 0.327 23 F C 1.333 177.163 175.800 0.050 0.000 1.153 23 F CA 0.396 58.439 58.000 0.072 0.000 1.218 23 F CB 0.208 39.296 39.000 0.147 0.000 1.215 23 F HN 0.079 nan 8.300 nan 0.000 0.570 24 T N 2.182 116.919 114.554 0.305 0.000 2.791 24 T HA 0.198 4.549 4.350 0.002 0.000 0.288 24 T C -0.548 174.348 174.700 0.327 0.000 0.999 24 T CA -0.525 61.707 62.100 0.220 0.000 0.952 24 T CB 0.221 69.184 68.868 0.157 0.000 0.938 24 T HN 0.227 nan 8.240 nan 0.000 0.444 25 W N 2.183 123.566 121.300 0.138 0.000 2.049 25 W HA 0.189 4.850 4.660 0.001 0.000 0.356 25 W C 1.972 178.541 176.519 0.084 0.000 1.323 25 W CA -1.226 56.182 57.345 0.105 0.000 1.336 25 W CB -0.164 29.398 29.460 0.170 0.000 1.176 25 W HN 0.743 nan 8.180 nan 0.000 0.623 26 S N -0.952 114.915 115.700 0.278 0.000 2.442 26 S HA -0.208 4.263 4.470 0.002 0.000 0.236 26 S C 1.632 176.340 174.600 0.181 0.000 1.007 26 S CA 1.404 59.704 58.200 0.167 0.000 0.965 26 S CB -0.767 62.493 63.200 0.100 0.000 0.773 26 S HN 0.434 nan 8.310 nan 0.000 0.504 27 S N 0.416 116.267 115.700 0.252 0.000 2.489 27 S HA 0.411 4.882 4.470 0.002 0.000 0.228 27 S C 1.729 176.439 174.600 0.183 0.000 0.995 27 S CA 0.594 58.921 58.200 0.212 0.000 0.934 27 S CB -0.591 62.768 63.200 0.265 0.000 0.771 27 S HN 1.455 nan 8.310 nan 0.000 0.522 28 G N 0.719 109.642 108.800 0.205 0.000 2.195 28 G HA2 -0.246 3.715 3.960 0.002 0.000 0.224 28 G HA3 -0.246 3.715 3.960 0.002 0.000 0.224 28 G C -0.040 174.950 174.900 0.150 0.000 0.990 28 G CA 0.060 45.253 45.100 0.154 0.000 0.639 28 G HN 0.537 nan 8.290 nan 0.000 0.514 29 M N 1.674 121.384 119.600 0.183 0.000 2.228 29 M HA 0.394 4.875 4.480 0.002 0.000 0.351 29 M C 0.270 176.582 176.300 0.021 0.000 1.233 29 M CA -0.169 55.197 55.300 0.110 0.000 1.129 29 M CB 0.403 33.066 32.600 0.105 0.000 1.604 29 M HN -0.070 nan 8.290 nan 0.000 0.457 30 K N 2.710 123.157 120.400 0.078 0.000 2.270 30 K HA 0.316 4.637 4.320 0.002 0.000 0.276 30 K C -0.721 175.898 176.600 0.032 0.000 1.023 30 K CA -0.095 56.264 56.287 0.121 0.000 0.955 30 K CB 1.418 34.059 32.500 0.234 0.000 0.975 30 K HN 0.702 nan 8.250 nan 0.000 0.471 31 S N 1.991 117.589 115.700 -0.171 0.000 2.537 31 S HA 0.420 4.891 4.470 0.002 0.000 0.270 31 S C -2.376 171.927 174.600 -0.496 0.000 1.142 31 S CA -1.211 56.528 58.200 -0.768 0.000 0.870 31 S CB 1.608 64.022 63.200 -1.311 0.000 1.112 31 S HN 0.319 nan 8.310 nan 0.000 0.466 32 P HA 0.293 nan 4.420 nan 0.000 0.255 32 P C 0.083 177.312 177.300 -0.119 0.000 1.248 32 P CA 0.222 63.068 63.100 -0.423 0.000 0.807 32 P CB 0.151 31.496 31.700 -0.592 0.000 1.150 33 I N -0.989 119.479 120.570 -0.171 0.000 2.769 33 I HA 0.521 4.692 4.170 0.002 0.000 0.298 33 I C -1.920 174.432 176.117 0.392 0.000 1.128 33 I CA -1.474 59.906 61.300 0.133 0.000 1.031 33 I CB 2.670 40.649 38.000 -0.035 0.000 1.235 33 I HN -0.297 nan 8.210 nan 0.000 0.423 34 Y N 6.563 126.945 120.300 0.138 0.000 2.470 34 Y HA 0.542 5.094 4.550 0.002 0.000 0.341 34 Y C -1.413 174.344 175.900 -0.238 0.000 1.021 34 Y CA -0.975 57.122 58.100 -0.004 0.000 1.025 34 Y CB 1.622 39.924 38.460 -0.262 0.000 1.266 34 Y HN 0.716 nan 8.280 nan 0.000 0.448 35 C N 5.851 124.682 119.300 -0.780 0.000 2.345 35 C HA 0.630 5.091 4.460 0.002 0.000 0.323 35 C C -1.241 173.136 174.990 -1.022 0.000 1.276 35 C CA -0.293 58.266 59.018 -0.765 0.000 1.543 35 C CB 0.113 27.593 27.740 -0.434 0.000 2.211 35 C HN 0.871 nan 8.230 nan 0.000 0.493 36 D N 3.664 123.606 120.400 -0.764 0.000 2.375 36 D HA 0.267 4.908 4.640 0.002 0.000 0.259 36 D C 0.515 176.666 176.300 -0.248 0.000 1.235 36 D CA -0.110 53.619 54.000 -0.452 0.000 0.924 36 D CB 0.334 41.005 40.800 -0.215 0.000 1.143 36 D HN 0.737 nan 8.370 nan 0.000 0.529 37 N N 1.173 119.751 118.700 -0.204 0.000 2.571 37 N HA -0.006 4.735 4.740 0.002 0.000 0.189 37 N C 1.457 177.009 175.510 0.070 0.000 1.154 37 N CA 0.203 53.200 53.050 -0.089 0.000 0.907 37 N CB 0.367 38.770 38.487 -0.140 0.000 0.977 37 N HN 0.213 nan 8.380 nan 0.000 0.449 38 R N 0.067 120.595 120.500 0.047 0.000 2.152 38 R HA -0.066 4.275 4.340 0.002 0.000 0.232 38 R C 1.068 177.439 176.300 0.119 0.000 1.117 38 R CA 0.742 56.900 56.100 0.096 0.000 0.981 38 R CB -0.132 30.200 30.300 0.052 0.000 0.870 38 R HN 0.175 nan 8.270 nan 0.000 0.451 39 L N 0.330 121.615 121.223 0.103 0.000 2.275 39 L HA -0.113 4.228 4.340 0.002 0.000 0.215 39 L C 2.495 179.508 176.870 0.238 0.000 1.119 39 L CA 1.785 56.720 54.840 0.158 0.000 0.790 39 L CB -1.065 41.076 42.059 0.137 0.000 0.919 39 L HN 0.289 nan 8.230 nan 0.000 0.443 40 T N -3.882 110.792 114.554 0.200 0.000 2.929 40 T HA -0.150 4.201 4.350 0.002 0.000 0.271 40 T C 1.836 176.693 174.700 0.262 0.000 1.085 40 T CA 0.624 62.867 62.100 0.239 0.000 1.125 40 T CB -0.393 68.627 68.868 0.254 0.000 0.874 40 T HN 0.081 nan 8.240 nan 0.000 0.494 41 L N 1.749 123.116 121.223 0.240 0.000 2.187 41 L HA 0.034 4.375 4.340 0.002 0.000 0.213 41 L C 2.726 179.670 176.870 0.123 0.000 1.100 41 L CA 1.289 56.263 54.840 0.223 0.000 0.765 41 L CB -0.898 41.262 42.059 0.167 0.000 0.904 41 L HN 0.304 nan 8.230 nan 0.000 0.437 42 S N -2.317 113.441 115.700 0.097 0.000 2.603 42 S HA 0.064 4.535 4.470 0.002 0.000 0.220 42 S C -0.097 174.282 174.600 -0.368 0.000 0.967 42 S CA 0.058 58.188 58.200 -0.115 0.000 0.920 42 S CB -0.239 62.859 63.200 -0.171 0.000 0.773 42 S HN 0.269 nan 8.310 nan 0.000 0.529 43 Y N 1.070 121.351 120.300 -0.031 0.000 2.712 43 Y HA 0.344 4.895 4.550 0.002 0.000 0.328 43 Y C -2.155 173.668 175.900 -0.129 0.000 0.995 43 Y CA -2.428 55.634 58.100 -0.062 0.000 1.283 43 Y CB 0.994 39.425 38.460 -0.048 0.000 1.092 43 Y HN 0.050 nan 8.280 nan 0.000 0.519 44 P HA -0.200 nan 4.420 nan 0.000 0.216 44 P C 1.505 178.703 177.300 -0.170 0.000 1.150 44 P CA 1.543 64.549 63.100 -0.157 0.000 0.837 44 P CB 0.508 32.132 31.700 -0.127 0.000 0.786 45 K N -0.475 119.868 120.400 -0.096 0.000 2.098 45 K HA -0.023 4.298 4.320 0.002 0.000 0.203 45 K C 1.861 178.368 176.600 -0.155 0.000 1.051 45 K CA 0.735 56.954 56.287 -0.115 0.000 0.957 45 K CB -0.351 32.106 32.500 -0.071 0.000 0.738 45 K HN -0.142 nan 8.250 nan 0.000 0.447 46 V N 3.007 122.842 119.914 -0.132 0.000 2.343 46 V HA -0.280 3.841 4.120 0.002 0.000 0.247 46 V C 2.448 178.440 176.094 -0.170 0.000 1.051 46 V CA 2.227 64.393 62.300 -0.224 0.000 1.036 46 V CB -0.726 30.984 31.823 -0.189 0.000 0.654 46 V HN 0.450 nan 8.190 nan 0.000 0.451 47 R N 0.374 120.787 120.500 -0.145 0.000 2.115 47 R HA -0.186 4.155 4.340 0.002 0.000 0.230 47 R C 2.041 178.184 176.300 -0.261 0.000 1.111 47 R CA 1.749 57.740 56.100 -0.181 0.000 0.976 47 R CB -0.484 29.601 30.300 -0.358 0.000 0.870 47 R HN 0.511 nan 8.270 nan 0.000 0.445 48 Q N 0.495 120.110 119.800 -0.308 0.000 2.119 48 Q HA -0.057 4.284 4.340 0.002 0.000 0.201 48 Q C 1.850 177.772 176.000 -0.130 0.000 0.972 48 Q CA 2.056 57.709 55.803 -0.250 0.000 0.847 48 Q CB 0.089 28.688 28.738 -0.231 0.000 0.903 48 Q HN 0.411 nan 8.270 nan 0.000 0.433 49 T N 1.132 115.606 114.554 -0.134 0.000 2.788 49 T HA -0.093 4.258 4.350 0.002 0.000 0.268 49 T C 1.823 176.494 174.700 -0.048 0.000 1.044 49 T CA 0.884 62.925 62.100 -0.099 0.000 1.139 49 T CB -0.109 68.656 68.868 -0.172 0.000 0.867 49 T HN 0.198 nan 8.240 nan 0.000 0.454 50 I N 1.218 121.764 120.570 -0.040 0.000 2.202 50 I HA -0.151 4.020 4.170 0.002 0.000 0.242 50 I C 2.906 179.066 176.117 0.072 0.000 1.091 50 I CA 1.096 62.412 61.300 0.026 0.000 1.368 50 I CB -0.440 37.592 38.000 0.053 0.000 1.058 50 I HN 0.184 nan 8.210 nan 0.000 0.410 51 A N 0.691 123.565 122.820 0.091 0.000 1.933 51 A HA -0.134 4.187 4.320 0.002 0.000 0.218 51 A C 2.522 180.158 177.584 0.087 0.000 1.175 51 A CA 1.752 53.877 52.037 0.147 0.000 0.628 51 A CB -0.767 18.347 19.000 0.191 0.000 0.814 51 A HN 0.432 nan 8.150 nan 0.000 0.444 52 A N -0.474 122.368 122.820 0.036 0.000 1.933 52 A HA 0.139 4.461 4.320 0.002 0.000 0.218 52 A C 2.370 179.970 177.584 0.027 0.000 1.175 52 A CA 1.848 53.898 52.037 0.023 0.000 0.628 52 A CB -1.271 17.727 19.000 -0.002 0.000 0.814 52 A HN 0.691 nan 8.150 nan 0.000 0.444 53 G N -0.188 108.630 108.800 0.031 0.000 2.402 53 G HA2 -0.128 3.833 3.960 0.002 0.000 0.216 53 G HA3 -0.128 3.833 3.960 0.002 0.000 0.216 53 G C 1.547 176.475 174.900 0.047 0.000 1.162 53 G CA 0.980 46.100 45.100 0.034 0.000 0.777 53 G HN 0.429 nan 8.290 nan 0.000 0.539 54 L N 0.132 121.396 121.223 0.069 0.000 2.046 54 L HA -0.048 4.293 4.340 0.002 0.000 0.208 54 L C 2.758 179.677 176.870 0.083 0.000 1.077 54 L CA 1.533 56.426 54.840 0.089 0.000 0.747 54 L CB -0.393 41.734 42.059 0.113 0.000 0.896 54 L HN 0.358 nan 8.230 nan 0.000 0.432 55 E N 0.449 120.692 120.200 0.072 0.000 2.085 55 E HA -0.309 4.043 4.350 0.002 0.000 0.194 55 E C 2.039 178.652 176.600 0.021 0.000 0.994 55 E CA 1.597 58.031 56.400 0.057 0.000 0.801 55 E CB 0.112 29.842 29.700 0.051 0.000 0.743 55 E HN 0.356 nan 8.360 nan 0.000 0.453 56 E N 0.687 120.888 120.200 0.001 0.000 2.077 56 E HA -0.155 4.197 4.350 0.002 0.000 0.193 56 E C 2.139 178.683 176.600 -0.092 0.000 0.989 56 E CA 1.112 57.486 56.400 -0.044 0.000 0.800 56 E CB -0.331 29.345 29.700 -0.039 0.000 0.746 56 E HN 0.355 nan 8.360 nan 0.000 0.452 57 L N 0.079 121.273 121.223 -0.048 0.000 2.042 57 L HA -0.181 4.160 4.340 0.002 0.000 0.210 57 L C 2.501 179.305 176.870 -0.111 0.000 1.076 57 L CA 1.182 55.983 54.840 -0.065 0.000 0.749 57 L CB -0.405 41.691 42.059 0.062 0.000 0.893 57 L HN 0.246 nan 8.230 nan 0.000 0.432 58 I N -0.420 120.158 120.570 0.014 0.000 2.252 58 I HA -0.284 3.888 4.170 0.002 0.000 0.245 58 I C 2.517 178.629 176.117 -0.008 0.000 1.102 58 I CA 1.321 62.681 61.300 0.100 0.000 1.385 58 I CB -0.240 37.861 38.000 0.168 0.000 1.064 58 I HN 0.192 nan 8.210 nan 0.000 0.414 59 K N 0.580 120.948 120.400 -0.053 0.000 2.097 59 K HA -0.187 4.134 4.320 0.002 0.000 0.206 59 K C 1.987 178.481 176.600 -0.177 0.000 1.049 59 K CA 1.399 57.639 56.287 -0.079 0.000 0.933 59 K CB -0.105 32.357 32.500 -0.064 0.000 0.717 59 K HN 0.382 nan 8.250 nan 0.000 0.442 60 E N -0.483 119.522 120.200 -0.325 0.000 2.072 60 E HA -0.127 4.224 4.350 0.002 0.000 0.190 60 E C 1.802 177.999 176.600 -0.671 0.000 0.982 60 E CA 0.913 56.984 56.400 -0.549 0.000 0.803 60 E CB 0.137 29.326 29.700 -0.853 0.000 0.755 60 E HN 0.409 nan 8.360 nan 0.000 0.453 61 H N -2.017 116.750 119.070 -0.506 0.000 2.788 61 H HA 0.132 4.689 4.556 0.001 0.000 0.262 61 H C 0.102 175.046 175.328 -0.640 0.000 0.968 61 H CA 0.434 56.023 56.048 -0.765 0.000 1.218 61 H CB 0.679 29.523 29.762 -1.530 0.000 1.443 61 H HN 0.058 nan 8.280 nan 0.000 0.478 62 F N 1.726 121.707 119.950 0.052 0.000 2.623 62 F HA 0.313 4.841 4.527 0.001 0.000 0.361 62 F C -1.837 173.976 175.800 0.021 0.000 1.469 62 F CA -2.706 55.327 58.000 0.055 0.000 1.126 62 F CB 0.915 39.960 39.000 0.074 0.000 1.221 62 F HN -0.053 nan 8.300 nan 0.000 0.536 63 P HA -0.105 nan 4.420 nan 0.000 0.226 63 P C 1.325 178.666 177.300 0.069 0.000 1.153 63 P CA 1.308 64.444 63.100 0.060 0.000 0.777 63 P CB -0.148 31.558 31.700 0.011 0.000 0.794 64 T N -3.483 111.124 114.554 0.088 0.000 3.169 64 T HA 0.104 4.455 4.350 0.002 0.000 0.250 64 T C 0.759 175.495 174.700 0.061 0.000 1.111 64 T CA -0.422 61.717 62.100 0.064 0.000 1.010 64 T CB -1.069 67.834 68.868 0.058 0.000 0.984 64 T HN -0.099 nan 8.240 nan 0.000 0.537 65 V N 1.721 121.684 119.914 0.081 0.000 2.752 65 V HA 0.030 4.151 4.120 0.002 0.000 0.306 65 V C 0.857 176.973 176.094 0.037 0.000 1.099 65 V CA 0.865 63.201 62.300 0.060 0.000 1.240 65 V CB 0.543 32.416 31.823 0.083 0.000 0.887 65 V HN 0.612 nan 8.190 nan 0.000 0.499 66 E N 3.803 124.016 120.200 0.021 0.000 2.399 66 E HA 0.272 4.623 4.350 0.002 0.000 0.205 66 E C -0.604 176.002 176.600 0.011 0.000 0.906 66 E CA 0.133 56.542 56.400 0.014 0.000 0.998 66 E CB 1.259 30.964 29.700 0.007 0.000 1.002 66 E HN 0.571 nan 8.360 nan 0.000 0.501 67 V N 2.039 121.956 119.914 0.006 0.000 2.888 67 V HA 0.276 4.397 4.120 0.002 0.000 0.309 67 V C -0.950 175.147 176.094 0.006 0.000 1.114 67 V CA -0.906 61.396 62.300 0.003 0.000 0.940 67 V CB 2.459 34.277 31.823 -0.008 0.000 1.021 67 V HN 0.078 nan 8.190 nan 0.000 0.426 68 I N 3.171 123.750 120.570 0.015 0.000 2.336 68 I HA 0.686 4.857 4.170 0.002 0.000 0.292 68 I C 0.417 176.546 176.117 0.020 0.000 0.991 68 I CA -0.320 60.993 61.300 0.023 0.000 1.227 68 I CB 1.470 39.493 38.000 0.039 0.000 1.366 68 I HN 0.774 nan 8.210 nan 0.000 0.466 69 A N 5.355 128.185 122.820 0.016 0.000 2.287 69 A HA 0.787 5.108 4.320 0.002 0.000 0.317 69 A C 0.266 177.875 177.584 0.042 0.000 1.220 69 A CA -0.427 51.625 52.037 0.025 0.000 0.835 69 A CB 0.998 20.000 19.000 0.002 0.000 1.180 69 A HN 0.827 nan 8.150 nan 0.000 0.500 70 G N 0.908 109.753 108.800 0.075 0.000 2.488 70 G HA2 0.655 4.616 3.960 0.002 0.000 0.318 70 G HA3 0.655 4.616 3.960 0.002 0.000 0.318 70 G C -0.224 174.722 174.900 0.077 0.000 1.188 70 G CA -0.206 44.931 45.100 0.061 0.000 0.944 70 G HN 0.823 nan 8.290 nan 0.000 0.495 76 I N 2.754 123.250 120.570 -0.123 0.000 2.179 76 I HA 0.060 4.231 4.170 0.002 0.000 0.242 76 I C 3.156 179.068 176.117 -0.341 0.000 1.088 76 I CA 2.026 63.184 61.300 -0.236 0.000 1.357 76 I CB -0.429 37.338 38.000 -0.389 0.000 1.051 76 I HN 0.272 nan 8.210 nan 0.000 0.409 77 A N -0.243 122.289 122.820 -0.481 0.000 1.877 77 A HA -0.268 4.053 4.320 0.002 0.000 0.216 77 A C 2.196 179.117 177.584 -1.104 0.000 1.186 77 A CA 2.077 53.532 52.037 -0.970 0.000 0.620 77 A CB -1.248 17.112 19.000 -1.067 0.000 0.822 77 A HN 0.543 nan 8.150 nan 0.000 0.443 78 H N -0.442 118.420 119.070 -0.347 0.000 2.353 78 H HA 0.084 4.641 4.556 0.002 0.000 0.300 78 H C 2.417 177.737 175.328 -0.013 0.000 1.090 78 H CA 1.465 57.517 56.048 0.007 0.000 1.327 78 H CB -0.134 29.685 29.762 0.094 0.000 1.383 78 H HN 0.532 nan 8.280 nan 0.000 0.508 79 A N 0.983 123.813 122.820 0.017 0.000 1.930 79 A HA -0.089 4.232 4.320 0.002 0.000 0.217 79 A C 2.511 180.069 177.584 -0.043 0.000 1.175 79 A CA 1.375 53.420 52.037 0.014 0.000 0.627 79 A CB -0.982 18.022 19.000 0.006 0.000 0.815 79 A HN 0.473 nan 8.150 nan 0.000 0.443 80 A N -0.900 121.798 122.820 -0.203 0.000 1.877 80 A HA -0.153 4.168 4.320 0.002 0.000 0.216 80 A C 2.039 179.554 177.584 -0.116 0.000 1.186 80 A CA 1.444 53.338 52.037 -0.238 0.000 0.620 80 A CB -0.820 17.912 19.000 -0.447 0.000 0.822 80 A HN 0.745 nan 8.150 nan 0.000 0.443 81 W N -0.116 121.183 121.300 -0.002 0.000 2.358 81 W HA -0.078 4.583 4.660 0.001 0.000 0.303 81 W C 2.294 178.828 176.519 0.024 0.000 1.208 81 W CA 1.091 58.440 57.345 0.006 0.000 1.274 81 W CB -1.318 28.142 29.460 0.000 0.000 1.138 81 W HN 0.192 nan 8.180 nan 0.000 0.515 82 V N 0.503 120.562 119.914 0.243 0.000 2.307 82 V HA -0.281 3.840 4.120 0.002 0.000 0.245 82 V C 2.350 178.510 176.094 0.111 0.000 1.045 82 V CA 2.253 64.650 62.300 0.162 0.000 1.024 82 V CB -1.284 30.625 31.823 0.144 0.000 0.651 82 V HN 0.040 nan 8.190 nan 0.000 0.449 83 S N -0.038 115.712 115.700 0.083 0.000 2.370 83 S HA -0.284 4.187 4.470 0.002 0.000 0.226 83 S C 1.810 176.446 174.600 0.060 0.000 1.033 83 S CA 1.966 60.200 58.200 0.057 0.000 1.011 83 S CB -0.455 62.765 63.200 0.033 0.000 0.852 83 S HN 0.771 nan 8.310 nan 0.000 0.457 84 D N 0.876 121.322 120.400 0.077 0.000 2.117 84 D HA -0.070 4.571 4.640 0.002 0.000 0.198 84 D C 2.153 178.497 176.300 0.073 0.000 0.982 84 D CA 1.036 55.083 54.000 0.077 0.000 0.828 84 D CB -0.026 40.839 40.800 0.108 0.000 0.967 84 D HN 0.246 nan 8.370 nan 0.000 0.464 85 R N -0.629 119.924 120.500 0.087 0.000 2.105 85 R HA -0.025 4.316 4.340 0.002 0.000 0.239 85 R C 2.051 178.381 176.300 0.050 0.000 1.135 85 R CA 1.281 57.421 56.100 0.066 0.000 0.967 85 R CB -0.189 30.154 30.300 0.072 0.000 0.861 85 R HN 0.364 nan 8.270 nan 0.000 0.442 86 M N 0.332 119.963 119.600 0.053 0.000 2.428 86 M HA 0.062 4.543 4.480 0.002 0.000 0.239 86 M C -0.520 175.801 176.300 0.035 0.000 1.121 86 M CA 0.228 55.553 55.300 0.042 0.000 1.019 86 M CB 0.492 33.121 32.600 0.048 0.000 1.485 86 M HN -0.016 nan 8.290 nan 0.000 0.484 87 D N 2.306 122.727 120.400 0.036 0.000 2.708 87 D HA -0.148 4.493 4.640 0.002 0.000 0.236 87 D C -0.769 175.546 176.300 0.025 0.000 1.146 87 D CA 0.873 54.890 54.000 0.028 0.000 0.662 87 D CB -1.221 39.593 40.800 0.023 0.000 1.059 87 D HN 0.368 nan 8.370 nan 0.000 0.428 88 L N -0.445 120.795 121.223 0.028 0.000 2.342 88 L HA 0.473 4.814 4.340 0.002 0.000 0.271 88 L C -2.019 174.863 176.870 0.020 0.000 1.008 88 L CA -1.999 52.855 54.840 0.024 0.000 0.818 88 L CB 1.665 43.741 42.059 0.029 0.000 1.296 88 L HN -0.310 nan 8.230 nan 0.000 0.427 89 P HA 0.072 nan 4.420 nan 0.000 0.267 89 P C -0.894 176.412 177.300 0.010 0.000 1.200 89 P CA 0.063 63.168 63.100 0.008 0.000 0.772 89 P CB 0.558 32.259 31.700 0.001 0.000 0.855 90 M N 3.408 123.014 119.600 0.010 0.000 2.662 90 M HA 0.639 5.120 4.480 0.002 0.000 0.310 90 M C -1.274 175.033 176.300 0.012 0.000 1.204 90 M CA -0.670 54.640 55.300 0.018 0.000 0.891 90 M CB 1.656 34.271 32.600 0.025 0.000 1.732 90 M HN 0.607 nan 8.290 nan 0.000 0.467 91 C N 1.190 120.501 119.300 0.018 0.000 3.236 91 C HA 0.933 5.394 4.460 0.002 0.000 0.312 91 C C -1.413 173.614 174.990 0.062 0.000 1.374 91 C CA -0.812 58.192 59.018 -0.024 0.000 1.455 91 C CB 1.219 28.915 27.740 -0.073 0.000 1.834 91 C HN 1.030 nan 8.230 nan 0.000 0.460 92 Y N -1.048 119.232 120.300 -0.034 0.000 2.562 92 Y HA 0.842 5.393 4.550 0.002 0.000 0.345 92 Y C -1.310 174.573 175.900 -0.030 0.000 1.045 92 Y CA -1.512 56.567 58.100 -0.035 0.000 1.028 92 Y CB 1.029 39.464 38.460 -0.042 0.000 1.297 92 Y HN 0.625 nan 8.280 nan 0.000 0.463 93 V N 3.843 123.859 119.914 0.171 0.000 2.409 93 V HA 0.514 4.635 4.120 0.002 0.000 0.291 93 V C 0.203 176.386 176.094 0.148 0.000 1.020 93 V CA -1.038 61.308 62.300 0.078 0.000 0.848 93 V CB 1.108 32.951 31.823 0.033 0.000 0.990 93 V HN 0.854 nan 8.190 nan 0.000 0.430 105 Q N 1.031 120.819 119.800 -0.020 0.000 2.337 105 Q HA 0.327 4.668 4.340 0.002 0.000 0.270 105 Q C -0.470 175.484 176.000 -0.077 0.000 1.002 105 Q CA 0.048 55.825 55.803 -0.043 0.000 0.888 105 Q CB 0.756 29.470 28.738 -0.039 0.000 1.222 105 Q HN 0.459 nan 8.270 nan 0.000 0.400 106 I N 4.228 124.736 120.570 -0.103 0.000 2.315 106 I HA 0.187 4.358 4.170 0.002 0.000 0.291 106 I C -0.289 175.684 176.117 -0.239 0.000 1.006 106 I CA -0.582 60.624 61.300 -0.157 0.000 1.265 106 I CB 1.212 39.146 38.000 -0.110 0.000 1.387 106 I HN 0.528 nan 8.210 nan 0.000 0.475 107 E N 5.157 125.084 120.200 -0.455 0.000 2.175 107 E HA 0.637 4.988 4.350 0.002 0.000 0.278 107 E C 0.201 176.545 176.600 -0.426 0.000 0.969 107 E CA -0.227 55.856 56.400 -0.528 0.000 0.796 107 E CB 1.769 30.893 29.700 -0.959 0.000 1.104 107 E HN 0.841 nan 8.360 nan 0.000 0.395 108 G N 2.691 111.353 108.800 -0.230 0.000 2.699 108 G HA2 -0.205 3.757 3.960 0.002 0.000 0.686 108 G HA3 -0.205 3.757 3.960 0.002 0.000 0.686 108 G C -0.759 174.078 174.900 -0.106 0.000 1.301 108 G CA -0.963 44.055 45.100 -0.136 0.000 0.816 108 G HN 0.403 nan 8.290 nan 0.000 0.595 109 K N 0.062 120.422 120.400 -0.067 0.000 2.401 109 K HA 0.536 4.857 4.320 0.002 0.000 0.278 109 K C 0.412 176.982 176.600 -0.050 0.000 1.018 109 K CA 0.672 56.928 56.287 -0.053 0.000 0.981 109 K CB 1.143 33.621 32.500 -0.036 0.000 0.933 109 K HN 1.461 nan 8.250 nan 0.000 0.477 110 A N 3.906 126.697 122.820 -0.048 0.000 2.768 110 A HA 0.209 4.530 4.320 0.002 0.000 0.299 110 A C -0.885 176.678 177.584 -0.035 0.000 1.171 110 A CA -0.791 51.221 52.037 -0.042 0.000 0.759 110 A CB 0.445 19.415 19.000 -0.051 0.000 1.267 110 A HN 0.751 nan 8.150 nan 0.000 0.421 111 E N 1.185 121.369 120.200 -0.028 0.000 2.250 111 E HA 0.286 4.638 4.350 0.002 0.000 0.265 111 E C -0.111 176.476 176.600 -0.021 0.000 1.033 111 E CA -0.930 55.456 56.400 -0.023 0.000 0.888 111 E CB 1.414 31.103 29.700 -0.019 0.000 1.151 111 E HN 0.588 nan 8.360 nan 0.000 0.412 112 K N 0.514 120.903 120.400 -0.018 0.000 2.491 112 K HA -0.076 4.245 4.320 0.002 0.000 0.279 112 K C 0.707 177.299 176.600 -0.014 0.000 1.026 112 K CA 1.190 57.467 56.287 -0.016 0.000 1.070 112 K CB -0.173 32.319 32.500 -0.014 0.000 0.887 112 K HN 0.747 nan 8.250 nan 0.000 0.481 113 G N 2.610 111.402 108.800 -0.014 0.000 2.205 113 G HA2 -0.316 3.645 3.960 0.002 0.000 0.261 113 G HA3 -0.316 3.645 3.960 0.002 0.000 0.261 113 G C -0.066 174.827 174.900 -0.011 0.000 0.980 113 G CA 0.330 45.424 45.100 -0.011 0.000 0.632 113 G HN 0.689 nan 8.290 nan 0.000 0.533 114 Q N 0.582 120.374 119.800 -0.014 0.000 2.364 114 Q HA 0.352 4.693 4.340 0.002 0.000 0.267 114 Q C 0.157 176.146 176.000 -0.017 0.000 0.999 114 Q CA 0.316 56.111 55.803 -0.013 0.000 0.886 114 Q CB 0.547 29.276 28.738 -0.015 0.000 1.243 114 Q HN 0.365 nan 8.270 nan 0.000 0.415 115 K N 2.044 122.436 120.400 -0.012 0.000 2.285 115 K HA 0.317 4.638 4.320 0.002 0.000 0.286 115 K C -0.926 175.657 176.600 -0.028 0.000 1.072 115 K CA -0.279 55.997 56.287 -0.018 0.000 0.913 115 K CB 0.902 33.402 32.500 0.000 0.000 1.067 115 K HN 0.266 nan 8.250 nan 0.000 0.479 116 V N 3.462 123.343 119.914 -0.054 0.000 2.628 116 V HA 0.343 4.464 4.120 0.002 0.000 0.306 116 V C -0.222 175.801 176.094 -0.119 0.000 1.045 116 V CA -1.011 61.251 62.300 -0.063 0.000 0.905 116 V CB 2.017 33.807 31.823 -0.056 0.000 0.997 116 V HN 0.404 nan 8.190 nan 0.000 0.436 117 V N 4.500 124.356 119.914 -0.096 0.000 2.459 117 V HA 0.443 4.564 4.120 0.002 0.000 0.295 117 V C -0.129 175.925 176.094 -0.068 0.000 1.029 117 V CA -0.647 61.566 62.300 -0.145 0.000 0.874 117 V CB 2.051 33.836 31.823 -0.063 0.000 0.985 117 V HN 0.621 nan 8.190 nan 0.000 0.438 118 V N 5.492 125.358 119.914 -0.079 0.000 2.498 118 V HA 0.340 4.461 4.120 0.002 0.000 0.279 118 V C 0.006 176.109 176.094 0.015 0.000 1.048 118 V CA -0.375 61.909 62.300 -0.027 0.000 0.967 118 V CB 1.701 33.502 31.823 -0.038 0.000 0.988 118 V HN 0.601 nan 8.190 nan 0.000 0.473 119 V N 5.124 125.057 119.914 0.032 0.000 2.347 119 V HA 0.458 4.579 4.120 0.002 0.000 0.280 119 V C -0.010 176.099 176.094 0.026 0.000 1.021 119 V CA -0.492 61.837 62.300 0.049 0.000 0.847 119 V CB 1.387 33.254 31.823 0.074 0.000 0.990 119 V HN 0.827 nan 8.190 nan 0.000 0.444 120 E N 2.633 122.838 120.200 0.008 0.000 2.227 120 E HA 0.349 4.700 4.350 0.002 0.000 0.268 120 E C -0.282 176.281 176.600 -0.062 0.000 0.907 120 E CA -0.571 55.815 56.400 -0.023 0.000 0.786 120 E CB 2.474 32.156 29.700 -0.030 0.000 1.191 120 E HN 0.551 nan 8.360 nan 0.000 0.411 121 D N 0.464 120.811 120.400 -0.089 0.000 2.194 121 D HA 0.052 4.693 4.640 0.002 0.000 0.204 121 D C 0.091 176.309 176.300 -0.136 0.000 0.964 121 D CA 0.746 54.653 54.000 -0.155 0.000 0.846 121 D CB 0.385 41.103 40.800 -0.137 0.000 0.962 121 D HN 0.093 nan 8.370 nan 0.000 0.490 122 L N 0.018 121.162 121.223 -0.130 0.000 2.545 122 L HA 0.334 4.675 4.340 0.002 0.000 0.258 122 L C -1.991 174.782 176.870 -0.161 0.000 0.942 122 L CA -0.599 54.141 54.840 -0.166 0.000 0.855 122 L CB 1.950 43.852 42.059 -0.262 0.000 1.374 122 L HN -0.292 nan 8.230 nan 0.000 0.411 123 I N 3.908 124.373 120.570 -0.176 0.000 2.330 123 I HA 0.447 4.618 4.170 0.002 0.000 0.289 123 I C 0.691 176.719 176.117 -0.149 0.000 1.001 123 I CA 0.064 61.285 61.300 -0.132 0.000 1.193 123 I CB 0.931 38.866 38.000 -0.108 0.000 1.345 123 I HN 0.914 nan 8.210 nan 0.000 0.461 124 S N 4.103 119.768 115.700 -0.059 0.000 3.152 124 S HA 0.053 4.524 4.470 0.002 0.000 0.173 124 S C 1.481 176.160 174.600 0.132 0.000 0.751 124 S CA 0.663 58.934 58.200 0.118 0.000 0.933 124 S CB -0.115 63.188 63.200 0.173 0.000 0.877 124 S HN 0.592 nan 8.310 nan 0.000 0.766 125 T N -1.910 112.715 114.554 0.120 0.000 3.088 125 T HA 0.446 4.797 4.350 0.002 0.000 0.259 125 T C 1.659 176.375 174.700 0.026 0.000 1.122 125 T CA 1.205 63.352 62.100 0.079 0.000 1.095 125 T CB -0.351 68.576 68.868 0.098 0.000 0.930 125 T HN 1.632 nan 8.240 nan 0.000 0.508 126 G N 0.252 109.059 108.800 0.011 0.000 2.258 126 G HA2 -0.218 3.743 3.960 0.002 0.000 0.233 126 G HA3 -0.218 3.743 3.960 0.002 0.000 0.233 126 G C 1.257 176.153 174.900 -0.007 0.000 1.006 126 G CA 0.085 45.179 45.100 -0.010 0.000 0.620 126 G HN 0.873 nan 8.290 nan 0.000 0.511 127 G N 0.848 109.651 108.800 0.006 0.000 2.491 127 G HA2 -0.079 3.882 3.960 0.002 0.000 0.218 127 G HA3 -0.079 3.882 3.960 0.002 0.000 0.218 127 G C 2.024 176.924 174.900 -0.000 0.000 1.180 127 G CA 2.344 47.448 45.100 0.006 0.000 0.774 127 G HN 1.464 nan 8.290 nan 0.000 0.562 128 S N 0.919 116.617 115.700 -0.003 0.000 2.359 128 S HA -0.016 4.455 4.470 0.002 0.000 0.224 128 S C 2.728 177.319 174.600 -0.014 0.000 1.035 128 S CA 1.850 60.045 58.200 -0.009 0.000 1.018 128 S CB -0.566 62.623 63.200 -0.018 0.000 0.876 128 S HN 0.638 nan 8.310 nan 0.000 0.448 129 A N 1.923 124.730 122.820 -0.021 0.000 1.877 129 A HA 0.002 4.323 4.320 0.002 0.000 0.216 129 A C 2.176 179.745 177.584 -0.024 0.000 1.186 129 A CA 1.582 53.604 52.037 -0.026 0.000 0.620 129 A CB -0.757 18.223 19.000 -0.033 0.000 0.822 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 I N 0.240 120.797 120.570 -0.021 0.000 2.226 130 I HA -0.183 3.988 4.170 0.002 0.000 0.245 130 I C 2.525 178.632 176.117 -0.017 0.000 1.100 130 I CA 2.031 63.319 61.300 -0.020 0.000 1.374 130 I CB -1.941 36.049 38.000 -0.017 0.000 1.057 130 I HN 0.265 nan 8.210 nan 0.000 0.413 131 T N 0.152 114.699 114.554 -0.011 0.000 2.720 131 T HA -0.253 4.098 4.350 0.002 0.000 0.268 131 T C 2.117 176.811 174.700 -0.010 0.000 1.037 131 T CA 1.762 63.857 62.100 -0.008 0.000 1.144 131 T CB -0.632 68.234 68.868 -0.003 0.000 0.864 131 T HN 0.467 nan 8.240 nan 0.000 0.444 132 C N 1.015 120.309 119.300 -0.011 0.000 2.453 132 C HA -0.007 4.455 4.460 0.002 0.000 0.277 132 C C 2.774 177.751 174.990 -0.021 0.000 1.262 132 C CA 0.413 59.424 59.018 -0.011 0.000 1.718 132 C CB -1.233 26.502 27.740 -0.008 0.000 2.031 132 C HN 0.381 nan 8.230 nan 0.000 0.480 133 V N 1.495 121.393 119.914 -0.027 0.000 2.343 133 V HA -0.164 3.957 4.120 0.002 0.000 0.247 133 V C 2.665 178.740 176.094 -0.031 0.000 1.051 133 V CA 2.239 64.517 62.300 -0.036 0.000 1.036 133 V CB -0.720 31.079 31.823 -0.041 0.000 0.654 133 V HN 0.545 nan 8.190 nan 0.000 0.451 134 E N 0.414 120.600 120.200 -0.024 0.000 2.110 134 E HA -0.191 4.160 4.350 0.002 0.000 0.193 134 E C 2.360 178.947 176.600 -0.021 0.000 0.988 134 E CA 1.514 57.901 56.400 -0.021 0.000 0.804 134 E CB -0.591 29.099 29.700 -0.016 0.000 0.745 134 E HN 0.589 nan 8.360 nan 0.000 0.458 135 A N 1.199 124.007 122.820 -0.020 0.000 1.902 135 A HA -0.135 4.186 4.320 0.002 0.000 0.217 135 A C 2.402 179.970 177.584 -0.027 0.000 1.181 135 A CA 1.142 53.166 52.037 -0.022 0.000 0.623 135 A CB -0.693 18.295 19.000 -0.020 0.000 0.818 135 A HN 0.178 nan 8.150 nan 0.000 0.443 136 L N -1.248 119.957 121.223 -0.030 0.000 2.093 136 L HA -0.138 4.203 4.340 0.002 0.000 0.208 136 L C 2.838 179.689 176.870 -0.032 0.000 1.085 136 L CA 1.247 56.066 54.840 -0.034 0.000 0.755 136 L CB -0.424 41.612 42.059 -0.039 0.000 0.904 136 L HN 0.322 nan 8.230 nan 0.000 0.435 137 R N 0.100 120.582 120.500 -0.031 0.000 2.092 137 R HA -0.160 4.181 4.340 0.002 0.000 0.231 137 R C 2.156 178.442 176.300 -0.023 0.000 1.119 137 R CA 1.343 57.426 56.100 -0.027 0.000 0.970 137 R CB -0.248 30.036 30.300 -0.026 0.000 0.864 137 R HN 0.428 nan 8.270 nan 0.000 0.440 138 E N 0.422 120.608 120.200 -0.022 0.000 2.153 138 E HA -0.161 4.191 4.350 0.002 0.000 0.194 138 E C 1.741 178.329 176.600 -0.021 0.000 0.988 138 E CA 1.187 57.575 56.400 -0.020 0.000 0.811 138 E CB -0.041 29.648 29.700 -0.019 0.000 0.746 138 E HN 0.350 nan 8.360 nan 0.000 0.466 139 A N -0.052 122.753 122.820 -0.025 0.000 2.206 139 A HA 0.194 4.515 4.320 0.002 0.000 0.211 139 A C 1.786 179.356 177.584 -0.024 0.000 1.158 139 A CA 0.966 52.987 52.037 -0.027 0.000 0.761 139 A CB -0.253 18.728 19.000 -0.033 0.000 0.801 139 A HN 0.360 nan 8.150 nan 0.000 0.473 140 G N -2.312 106.474 108.800 -0.022 0.000 2.176 140 G HA2 -0.239 3.722 3.960 0.002 0.000 0.232 140 G HA3 -0.239 3.722 3.960 0.002 0.000 0.232 140 G C 0.243 175.130 174.900 -0.021 0.000 0.986 140 G CA -0.062 45.026 45.100 -0.020 0.000 0.643 140 G HN 0.612 nan 8.290 nan 0.000 0.522 141 C N 0.673 119.958 119.300 -0.025 0.000 2.595 141 C HA 0.581 5.042 4.460 0.002 0.000 0.384 141 C C 0.904 175.877 174.990 -0.029 0.000 1.289 141 C CA -0.347 58.655 59.018 -0.028 0.000 2.372 141 C CB 1.197 28.917 27.740 -0.033 0.000 2.593 141 C HN 0.543 nan 8.230 nan 0.000 0.639 142 E N 0.910 121.092 120.200 -0.030 0.000 2.081 142 E HA 0.374 4.725 4.350 0.002 0.000 0.281 142 E C -1.163 175.406 176.600 -0.052 0.000 0.986 142 E CA -0.241 56.140 56.400 -0.032 0.000 0.796 142 E CB 0.695 30.383 29.700 -0.020 0.000 1.085 142 E HN 0.532 nan 8.360 nan 0.000 0.398 143 V N 7.316 127.191 119.914 -0.065 0.000 2.389 143 V HA 0.028 4.149 4.120 0.002 0.000 0.264 143 V C 1.411 177.417 176.094 -0.146 0.000 1.049 143 V CA -0.003 62.234 62.300 -0.106 0.000 0.932 143 V CB 0.873 32.639 31.823 -0.096 0.000 1.011 143 V HN 0.866 nan 8.190 nan 0.000 0.475 144 L N 4.173 125.260 121.223 -0.227 0.000 2.093 144 L HA 0.254 4.595 4.340 0.002 0.000 0.208 144 L C 1.250 177.775 176.870 -0.575 0.000 1.085 144 L CA 1.446 56.104 54.840 -0.304 0.000 0.755 144 L CB -0.290 41.582 42.059 -0.311 0.000 0.904 144 L HN 0.876 nan 8.230 nan 0.000 0.435 145 G N -0.848 107.485 108.800 -0.778 0.000 2.344 145 G HA2 0.283 4.244 3.960 0.002 0.000 0.282 145 G HA3 0.283 4.244 3.960 0.002 0.000 0.282 145 G C -1.720 172.905 174.900 -0.457 0.000 1.281 145 G CA -0.806 43.916 45.100 -0.629 0.000 0.877 145 G HN -0.093 nan 8.290 nan 0.000 0.494 146 I N 0.592 121.101 120.570 -0.102 0.000 2.545 146 I HA 0.591 4.762 4.170 0.002 0.000 0.292 146 I C 0.007 176.279 176.117 0.258 0.000 1.040 146 I CA -1.347 59.975 61.300 0.038 0.000 1.068 146 I CB 2.108 40.115 38.000 0.012 0.000 1.251 146 I HN 0.585 nan 8.210 nan 0.000 0.424 147 V N 2.213 122.261 119.914 0.224 0.000 2.555 147 V HA 0.879 5.001 4.120 0.002 0.000 0.302 147 V C -0.159 176.004 176.094 0.115 0.000 1.038 147 V CA -0.318 62.126 62.300 0.239 0.000 0.887 147 V CB 1.399 33.380 31.823 0.263 0.000 0.991 147 V HN 0.842 nan 8.190 nan 0.000 0.434 148 S N 3.449 119.200 115.700 0.084 0.000 2.632 148 S HA 0.661 5.132 4.470 0.002 0.000 0.289 148 S C 0.499 175.112 174.600 0.021 0.000 1.115 148 S CA -0.877 57.336 58.200 0.021 0.000 0.889 148 S CB 1.852 65.043 63.200 -0.016 0.000 1.116 148 S HN 0.646 nan 8.310 nan 0.000 0.486 149 I N -0.385 120.174 120.570 -0.018 0.000 2.286 149 I HA 0.178 4.349 4.170 0.002 0.000 0.245 149 I C 0.240 176.433 176.117 0.127 0.000 1.104 149 I CA 1.302 62.608 61.300 0.008 0.000 1.397 149 I CB -0.005 37.939 38.000 -0.093 0.000 1.072 149 I HN 0.538 nan 8.210 nan 0.000 0.417 150 F N -0.636 119.245 119.950 -0.115 0.000 2.631 150 F HA 0.499 5.028 4.527 0.003 0.000 0.308 150 F C -0.448 175.265 175.800 -0.145 0.000 1.097 150 F CA -0.688 57.245 58.000 -0.112 0.000 0.952 150 F CB 2.043 40.951 39.000 -0.153 0.000 1.307 150 F HN -0.411 nan 8.300 nan 0.000 0.450 151 T N 3.017 117.109 114.554 -0.770 0.000 2.952 151 T HA 0.342 4.693 4.350 0.002 0.000 0.305 151 T C -0.392 173.995 174.700 -0.521 0.000 1.064 151 T CA -0.207 61.592 62.100 -0.502 0.000 1.008 151 T CB 0.692 69.393 68.868 -0.278 0.000 1.078 151 T HN 0.453 nan 8.240 nan 0.000 0.459 152 Y N 1.972 122.195 120.300 -0.129 0.000 2.578 152 Y HA 0.244 4.795 4.550 0.001 0.000 0.297 152 Y C 1.638 177.442 175.900 -0.161 0.000 1.176 152 Y CA 0.164 58.265 58.100 0.002 0.000 1.315 152 Y CB -0.515 38.069 38.460 0.206 0.000 1.031 152 Y HN 0.828 nan 8.280 nan 0.000 0.524 153 E N -0.317 119.867 120.200 -0.027 0.000 2.586 153 E HA -0.242 4.109 4.350 0.002 0.000 0.259 153 E C -0.637 175.894 176.600 -0.115 0.000 1.107 153 E CA 0.095 56.451 56.400 -0.073 0.000 0.754 153 E CB -1.982 27.693 29.700 -0.042 0.000 1.335 153 E HN 0.391 nan 8.360 nan 0.000 0.411 154 L N 0.640 121.799 121.223 -0.106 0.000 2.416 154 L HA 0.071 4.412 4.340 0.002 0.000 0.272 154 L C 1.919 178.713 176.870 -0.125 0.000 1.161 154 L CA -0.015 54.722 54.840 -0.172 0.000 0.845 154 L CB 0.518 42.485 42.059 -0.154 0.000 1.119 154 L HN 0.030 nan 8.230 nan 0.000 0.464 155 E N 2.833 122.949 120.200 -0.140 0.000 2.118 155 E HA -0.222 4.129 4.350 0.002 0.000 0.195 155 E C 1.927 178.478 176.600 -0.082 0.000 0.992 155 E CA 1.857 58.197 56.400 -0.101 0.000 0.804 155 E CB 0.120 29.759 29.700 -0.102 0.000 0.741 155 E HN 0.746 nan 8.360 nan 0.000 0.458 156 A N 0.143 122.912 122.820 -0.085 0.000 1.883 156 A HA -0.111 4.211 4.320 0.002 0.000 0.217 156 A C 2.493 180.052 177.584 -0.042 0.000 1.186 156 A CA 2.005 54.008 52.037 -0.057 0.000 0.624 156 A CB -1.416 17.555 19.000 -0.048 0.000 0.822 156 A HN 0.433 nan 8.150 nan 0.000 0.444 157 G N -0.577 108.198 108.800 -0.041 0.000 2.402 157 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 157 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 157 G C 1.671 176.542 174.900 -0.049 0.000 1.162 157 G CA 1.052 46.130 45.100 -0.036 0.000 0.777 157 G HN 0.576 nan 8.290 nan 0.000 0.539 158 K N 0.457 120.821 120.400 -0.060 0.000 2.032 158 K HA -0.104 4.217 4.320 0.002 0.000 0.209 158 K C 2.464 179.031 176.600 -0.056 0.000 1.048 158 K CA 1.559 57.807 56.287 -0.065 0.000 0.927 158 K CB -0.181 32.277 32.500 -0.069 0.000 0.712 158 K HN 0.394 nan 8.250 nan 0.000 0.441 159 E N 0.801 120.971 120.200 -0.050 0.000 2.077 159 E HA -0.181 4.170 4.350 0.002 0.000 0.193 159 E C 1.982 178.561 176.600 -0.036 0.000 0.989 159 E CA 1.122 57.498 56.400 -0.041 0.000 0.800 159 E CB 0.020 29.697 29.700 -0.038 0.000 0.746 159 E HN 0.246 nan 8.360 nan 0.000 0.452 160 K N 0.654 121.034 120.400 -0.034 0.000 2.032 160 K HA -0.141 4.180 4.320 0.002 0.000 0.209 160 K C 2.259 178.839 176.600 -0.033 0.000 1.048 160 K CA 1.078 57.348 56.287 -0.029 0.000 0.927 160 K CB -0.180 32.306 32.500 -0.024 0.000 0.712 160 K HN 0.107 nan 8.250 nan 0.000 0.441 161 L N 0.915 122.113 121.223 -0.041 0.000 2.093 161 L HA -0.173 4.168 4.340 0.002 0.000 0.208 161 L C 2.301 179.144 176.870 -0.046 0.000 1.085 161 L CA 1.251 56.063 54.840 -0.047 0.000 0.755 161 L CB -0.352 41.670 42.059 -0.060 0.000 0.904 161 L HN 0.227 nan 8.230 nan 0.000 0.435 162 E N 0.240 120.412 120.200 -0.047 0.000 2.051 162 E HA -0.227 4.124 4.350 0.002 0.000 0.192 162 E C 2.300 178.881 176.600 -0.031 0.000 0.991 162 E CA 1.224 57.599 56.400 -0.042 0.000 0.799 162 E CB -0.175 29.500 29.700 -0.042 0.000 0.748 162 E HN 0.494 nan 8.360 nan 0.000 0.449 163 A N 1.031 123.834 122.820 -0.029 0.000 2.015 163 A HA -0.025 4.296 4.320 0.002 0.000 0.219 163 A C 2.189 179.760 177.584 -0.021 0.000 1.163 163 A CA 1.464 53.487 52.037 -0.023 0.000 0.646 163 A CB -0.256 18.732 19.000 -0.021 0.000 0.806 163 A HN 0.264 nan 8.150 nan 0.000 0.448 164 A N -1.171 121.634 122.820 -0.024 0.000 2.275 164 A HA 0.267 4.588 4.320 0.002 0.000 0.212 164 A C 0.898 178.468 177.584 -0.023 0.000 1.201 164 A CA 0.631 52.654 52.037 -0.023 0.000 0.843 164 A CB -0.435 18.549 19.000 -0.025 0.000 0.873 164 A HN 0.630 nan 8.150 nan 0.000 0.492 165 N N -0.777 117.909 118.700 -0.023 0.000 2.727 165 N HA -0.141 4.600 4.740 0.002 0.000 0.251 165 N C -0.973 174.525 175.510 -0.021 0.000 1.040 165 N CA 0.965 54.004 53.050 -0.019 0.000 0.712 165 N CB -1.684 36.797 38.487 -0.011 0.000 0.912 165 N HN 0.182 nan 8.380 nan 0.000 0.545 166 V N 0.799 120.694 119.914 -0.031 0.000 2.334 166 V HA 0.734 4.855 4.120 0.002 0.000 0.281 166 V C 0.839 176.910 176.094 -0.039 0.000 1.016 166 V CA -0.661 61.616 62.300 -0.038 0.000 0.832 166 V CB 1.246 33.041 31.823 -0.048 0.000 0.999 166 V HN 0.501 nan 8.190 nan 0.000 0.439 167 A N 3.960 126.781 122.820 0.002 0.000 2.440 167 A HA 0.624 4.946 4.320 0.002 0.000 0.251 167 A C 0.355 177.934 177.584 -0.008 0.000 1.089 167 A CA 0.151 52.192 52.037 0.007 0.000 0.779 167 A CB 0.587 19.739 19.000 0.253 0.000 1.022 167 A HN 0.833 nan 8.150 nan 0.000 0.492 168 S N 1.317 116.861 115.700 -0.260 0.000 2.571 168 S HA 0.704 5.175 4.470 0.002 0.000 0.284 168 S C -1.590 172.730 174.600 -0.466 0.000 1.128 168 S CA -0.418 57.671 58.200 -0.184 0.000 0.970 168 S CB 0.469 63.591 63.200 -0.131 0.000 1.039 168 S HN 0.516 nan 8.310 nan 0.000 0.485 169 Y N 1.371 121.680 120.300 0.015 0.000 2.477 169 Y HA 0.611 5.162 4.550 0.001 0.000 0.347 169 Y C 0.306 176.200 175.900 -0.011 0.000 0.981 169 Y CA -0.721 57.343 58.100 -0.059 0.000 1.033 169 Y CB 2.444 40.817 38.460 -0.146 0.000 1.245 169 Y HN 0.536 nan 8.280 nan 0.000 0.455 170 S N 2.241 118.010 115.700 0.115 0.000 2.536 170 S HA 0.276 4.747 4.470 0.002 0.000 0.298 170 S C 0.309 174.955 174.600 0.076 0.000 1.083 170 S CA -0.683 57.551 58.200 0.058 0.000 0.995 170 S CB 1.859 65.034 63.200 -0.042 0.000 1.058 170 S HN 0.703 nan 8.310 nan 0.000 0.488 171 L N 2.209 123.480 121.223 0.080 0.000 2.141 171 L HA 0.227 4.568 4.340 0.002 0.000 0.209 171 L C 0.771 177.699 176.870 0.098 0.000 1.094 171 L CA 1.550 56.442 54.840 0.088 0.000 0.763 171 L CB -0.052 42.056 42.059 0.082 0.000 0.908 171 L HN 0.629 nan 8.230 nan 0.000 0.437 172 S N -1.972 113.799 115.700 0.118 0.000 2.638 172 S HA 0.610 5.081 4.470 0.002 0.000 0.274 172 S C -1.812 172.770 174.600 -0.031 0.000 1.157 172 S CA -0.455 57.835 58.200 0.150 0.000 0.826 172 S CB 1.248 64.627 63.200 0.298 0.000 1.139 172 S HN 0.394 nan 8.310 nan 0.000 0.474 173 D N -0.083 120.260 120.400 -0.096 0.000 2.626 173 D HA 0.263 4.904 4.640 0.002 0.000 0.278 173 D C 0.357 176.550 176.300 -0.178 0.000 1.211 173 D CA -0.657 53.078 54.000 -0.442 0.000 0.903 173 D CB -0.138 40.546 40.800 -0.194 0.000 1.408 173 D HN 0.402 nan 8.370 nan 0.000 0.454 174 Y N 0.882 121.011 120.300 -0.285 0.000 2.114 174 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 174 Y C 2.234 178.214 175.900 0.134 0.000 1.165 174 Y CA 2.623 60.794 58.100 0.119 0.000 1.148 174 Y CB -0.284 38.268 38.460 0.153 0.000 0.972 174 Y HN 0.386 nan 8.280 nan 0.000 0.504 175 S N 0.112 115.935 115.700 0.206 0.000 2.359 175 S HA -0.256 4.215 4.470 0.002 0.000 0.224 175 S C 2.257 176.891 174.600 0.056 0.000 1.035 175 S CA 1.204 59.472 58.200 0.113 0.000 1.018 175 S CB -0.884 62.380 63.200 0.106 0.000 0.876 175 S HN 0.635 nan 8.310 nan 0.000 0.448 176 A N 1.033 123.896 122.820 0.072 0.000 1.930 176 A HA 0.024 4.346 4.320 0.002 0.000 0.217 176 A C 2.155 179.781 177.584 0.069 0.000 1.175 176 A CA 1.209 53.287 52.037 0.068 0.000 0.627 176 A CB -0.648 18.402 19.000 0.083 0.000 0.815 176 A HN 0.449 nan 8.150 nan 0.000 0.443 177 L N -0.708 120.586 121.223 0.118 0.000 2.056 177 L HA -0.114 4.227 4.340 0.002 0.000 0.207 177 L C 2.570 179.431 176.870 -0.015 0.000 1.078 177 L CA 2.126 57.021 54.840 0.092 0.000 0.749 177 L CB -0.422 41.773 42.059 0.227 0.000 0.901 177 L HN 0.369 nan 8.230 nan 0.000 0.433 178 T N -0.700 113.798 114.554 -0.093 0.000 2.720 178 T HA -0.274 4.077 4.350 0.002 0.000 0.268 178 T C 1.670 176.343 174.700 -0.045 0.000 1.037 178 T CA 1.794 63.821 62.100 -0.122 0.000 1.144 178 T CB -0.194 68.571 68.868 -0.172 0.000 0.864 178 T HN 0.486 nan 8.240 nan 0.000 0.444 179 E N 0.413 120.602 120.200 -0.018 0.000 2.051 179 E HA -0.128 4.223 4.350 0.002 0.000 0.192 179 E C 2.202 178.800 176.600 -0.004 0.000 0.991 179 E CA 1.099 57.498 56.400 -0.002 0.000 0.799 179 E CB -0.095 29.611 29.700 0.010 0.000 0.748 179 E HN 0.260 nan 8.360 nan 0.000 0.449 180 V N 1.194 121.106 119.914 -0.003 0.000 2.427 180 V HA -0.230 3.891 4.120 0.002 0.000 0.248 180 V C 2.445 178.531 176.094 -0.014 0.000 1.051 180 V CA 1.682 63.976 62.300 -0.009 0.000 1.048 180 V CB -0.670 31.146 31.823 -0.011 0.000 0.666 180 V HN 0.454 nan 8.190 nan 0.000 0.456 181 A N -0.031 122.780 122.820 -0.016 0.000 1.933 181 A HA -0.096 4.225 4.320 0.002 0.000 0.218 181 A C 2.394 179.972 177.584 -0.009 0.000 1.175 181 A CA 2.025 54.054 52.037 -0.014 0.000 0.628 181 A CB -0.627 18.362 19.000 -0.019 0.000 0.814 181 A HN 0.559 nan 8.150 nan 0.000 0.444 182 A N -0.236 122.578 122.820 -0.009 0.000 1.897 182 A HA -0.102 4.219 4.320 0.002 0.000 0.215 182 A C 1.886 179.468 177.584 -0.002 0.000 1.181 182 A CA 1.437 53.472 52.037 -0.003 0.000 0.620 182 A CB -0.469 18.531 19.000 -0.001 0.000 0.821 182 A HN 0.611 nan 8.150 nan 0.000 0.443 183 E N 0.005 120.202 120.200 -0.005 0.000 2.118 183 E HA -0.192 4.159 4.350 0.002 0.000 0.195 183 E C 1.782 178.377 176.600 -0.007 0.000 0.992 183 E CA 1.372 57.769 56.400 -0.005 0.000 0.804 183 E CB -0.150 29.545 29.700 -0.008 0.000 0.741 183 E HN 0.552 nan 8.360 nan 0.000 0.458 184 K N -0.722 119.672 120.400 -0.009 0.000 2.432 184 K HA -0.003 4.318 4.320 0.002 0.000 0.196 184 K C 1.165 177.762 176.600 -0.004 0.000 1.038 184 K CA 0.518 56.799 56.287 -0.009 0.000 0.986 184 K CB 0.326 32.819 32.500 -0.012 0.000 0.782 184 K HN 0.279 nan 8.250 nan 0.000 0.485 185 G N 1.286 110.085 108.800 -0.002 0.000 2.159 185 G HA2 -0.287 3.674 3.960 0.002 0.000 0.256 185 G HA3 -0.287 3.674 3.960 0.002 0.000 0.256 185 G C 0.814 175.715 174.900 0.003 0.000 0.977 185 G CA 0.341 45.441 45.100 0.001 0.000 0.652 185 G HN 0.274 nan 8.290 nan 0.000 0.531 186 I N 0.607 121.179 120.570 0.004 0.000 2.226 186 I HA 0.050 4.221 4.170 0.002 0.000 0.245 186 I C 1.782 177.904 176.117 0.009 0.000 1.100 186 I CA 1.879 63.185 61.300 0.009 0.000 1.374 186 I CB -0.213 37.794 38.000 0.013 0.000 1.057 186 I HN 0.578 nan 8.210 nan 0.000 0.413 187 I N -2.550 118.023 120.570 0.006 0.000 3.108 187 I HA 0.792 4.963 4.170 0.002 0.000 0.312 187 I C 0.043 176.165 176.117 0.007 0.000 1.095 187 I CA -0.843 60.462 61.300 0.007 0.000 1.000 187 I CB 1.792 39.795 38.000 0.005 0.000 1.229 187 I HN -0.137 nan 8.210 nan 0.000 0.454 188 G N 0.787 109.594 108.800 0.011 0.000 3.175 188 G HA2 0.259 4.221 3.960 0.002 0.000 0.255 188 G HA3 0.259 4.221 3.960 0.002 0.000 0.255 188 G C -0.073 174.838 174.900 0.018 0.000 1.352 188 G CA -0.399 44.709 45.100 0.012 0.000 1.037 188 G HN 0.816 nan 8.290 nan 0.000 0.556 189 Q N -1.136 118.675 119.800 0.018 0.000 2.119 189 Q HA -0.063 4.278 4.340 0.002 0.000 0.201 189 Q C 2.575 178.594 176.000 0.032 0.000 0.972 189 Q CA 1.929 57.746 55.803 0.024 0.000 0.847 189 Q CB -0.289 28.461 28.738 0.020 0.000 0.903 189 Q HN 0.551 nan 8.270 nan 0.000 0.433 190 A N 0.836 123.674 122.820 0.029 0.000 1.902 190 A HA -0.212 4.109 4.320 0.002 0.000 0.217 190 A C 1.749 179.364 177.584 0.052 0.000 1.181 190 A CA 1.653 53.712 52.037 0.036 0.000 0.623 190 A CB -0.447 18.569 19.000 0.025 0.000 0.818 190 A HN 0.517 nan 8.150 nan 0.000 0.443 191 E N -1.036 119.193 120.200 0.048 0.000 2.152 191 E HA -0.083 4.268 4.350 0.002 0.000 0.192 191 E C 1.963 178.607 176.600 0.072 0.000 0.983 191 E CA 1.230 57.669 56.400 0.064 0.000 0.818 191 E CB -0.197 29.529 29.700 0.043 0.000 0.758 191 E HN 0.567 nan 8.360 nan 0.000 0.467 192 T N 1.171 115.757 114.554 0.053 0.000 2.746 192 T HA -0.193 4.158 4.350 0.002 0.000 0.267 192 T C 1.791 176.544 174.700 0.088 0.000 1.039 192 T CA 1.338 63.470 62.100 0.053 0.000 1.142 192 T CB -0.084 68.806 68.868 0.038 0.000 0.866 192 T HN 0.101 nan 8.240 nan 0.000 0.444 193 K N 0.990 121.443 120.400 0.089 0.000 2.057 193 K HA -0.111 4.211 4.320 0.002 0.000 0.207 193 K C 2.210 178.905 176.600 0.158 0.000 1.049 193 K CA 1.267 57.618 56.287 0.106 0.000 0.931 193 K CB -0.003 32.548 32.500 0.084 0.000 0.714 193 K HN 0.236 nan 8.250 nan 0.000 0.440 194 K N 0.515 121.026 120.400 0.184 0.000 2.057 194 K HA -0.122 4.200 4.320 0.002 0.000 0.207 194 K C 2.171 178.965 176.600 0.324 0.000 1.049 194 K CA 1.402 57.872 56.287 0.305 0.000 0.931 194 K CB -0.168 32.535 32.500 0.338 0.000 0.714 194 K HN 0.144 nan 8.250 nan 0.000 0.440 195 L N 1.259 122.614 121.223 0.221 0.000 2.046 195 L HA -0.246 4.095 4.340 0.002 0.000 0.208 195 L C 2.564 179.657 176.870 0.371 0.000 1.077 195 L CA 1.412 56.399 54.840 0.244 0.000 0.747 195 L CB -0.399 41.719 42.059 0.099 0.000 0.896 195 L HN 0.253 nan 8.230 nan 0.000 0.432 196 Q N -0.372 119.586 119.800 0.263 0.000 2.084 196 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 196 Q C 2.121 178.228 176.000 0.180 0.000 0.978 196 Q CA 1.447 57.387 55.803 0.229 0.000 0.844 196 Q CB -0.061 28.768 28.738 0.152 0.000 0.898 196 Q HN 0.540 nan 8.270 nan 0.000 0.426 197 E N -0.318 120.001 120.200 0.199 0.000 2.107 197 E HA -0.192 4.159 4.350 0.002 0.000 0.191 197 E C 1.587 178.279 176.600 0.152 0.000 0.982 197 E CA 0.703 57.212 56.400 0.183 0.000 0.809 197 E CB -0.153 29.691 29.700 0.240 0.000 0.756 197 E HN 0.425 nan 8.360 nan 0.000 0.459 198 W N 2.406 123.663 121.300 -0.071 0.000 2.355 198 W HA -0.165 4.497 4.660 0.003 0.000 0.309 198 W C 2.342 178.658 176.519 -0.338 0.000 1.206 198 W CA 1.536 58.624 57.345 -0.429 0.000 1.284 198 W CB -0.070 28.829 29.460 -0.934 0.000 1.145 198 W HN -0.150 nan 8.180 nan 0.000 0.502 199 R N 0.788 121.153 120.500 -0.225 0.000 2.096 199 R HA -0.174 4.167 4.340 0.002 0.000 0.235 199 R C 2.128 178.174 176.300 -0.423 0.000 1.127 199 R CA 1.797 57.585 56.100 -0.519 0.000 0.968 199 R CB -0.353 29.753 30.300 -0.323 0.000 0.861 199 R HN 0.197 nan 8.270 nan 0.000 0.440 200 K N -0.393 119.873 120.400 -0.224 0.000 2.097 200 K HA -0.026 4.295 4.320 0.002 0.000 0.205 200 K C 0.175 176.656 176.600 -0.198 0.000 1.050 200 K CA 0.916 57.107 56.287 -0.160 0.000 0.938 200 K CB 0.125 32.588 32.500 -0.061 0.000 0.718 200 K HN 0.169 nan 8.250 nan 0.000 0.442 201 N N 0.056 118.613 118.700 -0.238 0.000 2.722 201 N HA 0.096 4.837 4.740 0.002 0.000 0.242 201 N C -2.472 172.844 175.510 -0.323 0.000 1.398 201 N CA -0.793 52.132 53.050 -0.208 0.000 0.755 201 N CB 1.647 40.095 38.487 -0.066 0.000 1.268 201 N HN -0.054 nan 8.380 nan 0.000 0.522 202 P HA -0.045 nan 4.420 nan 0.000 0.223 202 P C 0.962 178.077 177.300 -0.307 0.000 1.151 202 P CA 0.782 63.283 63.100 -0.998 0.000 0.787 202 P CB 0.528 31.412 31.700 -1.359 0.000 0.788 203 A N -0.744 121.989 122.820 -0.146 0.000 2.238 203 A HA 0.035 4.356 4.320 0.002 0.000 0.210 203 A C 0.933 178.559 177.584 0.070 0.000 1.179 203 A CA 0.195 52.232 52.037 0.001 0.000 0.827 203 A CB -0.654 18.337 19.000 -0.015 0.000 0.856 203 A HN 0.057 nan 8.150 nan 0.000 0.488 204 D N 0.505 120.956 120.400 0.086 0.000 2.313 204 D HA 0.199 4.840 4.640 0.002 0.000 0.239 204 D C 0.315 176.744 176.300 0.216 0.000 1.142 204 D CA -0.201 53.864 54.000 0.109 0.000 0.847 204 D CB 0.785 41.626 40.800 0.068 0.000 1.082 204 D HN 0.338 nan 8.370 nan 0.000 0.480 205 E N 2.385 122.643 120.200 0.096 0.000 2.512 205 E HA -0.002 4.349 4.350 0.002 0.000 0.195 205 E C 1.462 177.945 176.600 -0.194 0.000 1.083 205 E CA -0.039 56.322 56.400 -0.065 0.000 0.873 205 E CB 0.252 29.887 29.700 -0.108 0.000 0.897 205 E HN 0.567 nan 8.360 nan 0.000 0.514 206 A N 2.146 124.949 122.820 -0.029 0.000 1.972 206 A HA -0.166 4.155 4.320 0.002 0.000 0.219 206 A C 1.957 179.533 177.584 -0.012 0.000 1.169 206 A CA 0.980 53.000 52.037 -0.028 0.000 0.635 206 A CB -0.996 18.023 19.000 0.033 0.000 0.810 206 A HN 0.688 nan 8.150 nan 0.000 0.446 207 W N 0.276 121.606 121.300 0.050 0.000 2.350 207 W HA -0.178 4.483 4.660 0.002 0.000 0.289 207 W C 1.366 177.920 176.519 0.058 0.000 1.215 207 W CA 1.100 58.493 57.345 0.079 0.000 1.236 207 W CB -1.050 28.507 29.460 0.163 0.000 1.130 207 W HN 0.312 nan 8.180 nan 0.000 0.541 208 I N 2.134 122.124 120.570 -0.967 0.000 2.264 208 I HA -0.250 3.921 4.170 0.002 0.000 0.248 208 I C 2.178 178.072 176.117 -0.371 0.000 1.111 208 I CA 2.388 63.081 61.300 -1.012 0.000 1.382 208 I CB -0.709 36.671 38.000 -1.033 0.000 1.060 208 I HN 0.039 nan 8.210 nan 0.000 0.418 209 T N -1.926 112.491 114.554 -0.228 0.000 3.174 209 T HA 0.559 4.910 4.350 0.002 0.000 0.269 209 T C 0.610 175.289 174.700 -0.034 0.000 1.017 209 T CA -0.189 61.843 62.100 -0.112 0.000 0.899 209 T CB -0.072 68.733 68.868 -0.105 0.000 1.077 209 T HN 0.177 nan 8.240 nan 0.000 0.552 210 A N 0.000 122.829 122.820 0.016 0.000 2.254 210 A HA 0.000 4.321 4.320 0.002 0.000 0.244 210 A CA 0.000 52.076 52.037 0.065 0.000 0.836 210 A CB 0.000 19.085 19.000 0.141 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486