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 1jiz_1_B DATA FIRST_RESID -1 DATA SEQUENCE GXFREMPGGP VWRKHYITYR INNYTPDMNR EDVDYAIRKA FQVWSNVTPL DATA SEQUENCE KFSKINTGMA DILVVFARGA HGDFHAFDGK GGILAHAFGP GSGIGGDAHF DATA SEQUENCE DEDEFWTTHS GGTNLFLTAV HEIGHSLGLG HSSDPKAVMF PTYKYVDINT DATA SEQUENCE FRLSADDIRG IQSLYGD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.927 174.900 0.044 0.000 0.946 -1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 R N 1.613 122.288 120.500 0.292 0.000 2.807 2 R HA 0.551 4.891 4.340 -0.001 0.000 0.276 2 R C -1.180 175.277 176.300 0.262 0.000 0.979 2 R CA -1.032 55.162 56.100 0.157 0.000 0.928 2 R CB 2.836 33.192 30.300 0.093 0.000 1.191 2 R HN 0.899 nan 8.270 nan 0.000 0.471 3 E N 3.015 123.322 120.200 0.177 0.000 2.212 3 E HA 0.338 4.687 4.350 -0.001 0.000 0.270 3 E C -0.446 176.182 176.600 0.047 0.000 0.956 3 E CA -0.768 55.708 56.400 0.127 0.000 0.825 3 E CB 1.402 31.171 29.700 0.115 0.000 1.167 3 E HN 0.286 nan 8.360 nan 0.000 0.400 4 M N 2.458 122.065 119.600 0.012 0.000 2.252 4 M HA 0.145 4.624 4.480 -0.001 0.000 0.333 4 M C -1.886 174.394 176.300 -0.034 0.000 1.111 4 M CA -1.482 53.801 55.300 -0.028 0.000 1.140 4 M CB -0.090 32.479 32.600 -0.052 0.000 1.538 4 M HN 0.430 nan 8.290 nan 0.000 0.448 5 P HA -0.013 nan 4.420 nan 0.000 0.263 5 P C 0.668 177.941 177.300 -0.045 0.000 1.195 5 P CA 0.875 63.951 63.100 -0.040 0.000 0.762 5 P CB 0.552 32.227 31.700 -0.043 0.000 0.799 6 G N 2.932 111.709 108.800 -0.040 0.000 2.254 6 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.225 6 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.225 6 G C 0.722 175.592 174.900 -0.050 0.000 1.003 6 G CA 0.273 45.346 45.100 -0.045 0.000 0.622 6 G HN 1.023 nan 8.290 nan 0.000 0.507 7 G N 0.353 109.123 108.800 -0.049 0.000 2.272 7 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.280 7 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.280 7 G C -0.868 173.980 174.900 -0.087 0.000 1.067 7 G CA 0.578 45.644 45.100 -0.057 0.000 0.902 7 G HN 1.336 nan 8.290 nan 0.000 0.500 8 P HA 0.497 nan 4.420 nan 0.000 0.271 8 P C 0.196 177.399 177.300 -0.163 0.000 1.220 8 P CA 0.379 63.395 63.100 -0.140 0.000 0.768 8 P CB 1.538 33.144 31.700 -0.156 0.000 0.848 9 V N -0.184 119.626 119.914 -0.174 0.000 3.114 9 V HA 0.537 4.656 4.120 -0.001 0.000 0.308 9 V C -0.993 175.076 176.094 -0.043 0.000 1.168 9 V CA -1.363 60.876 62.300 -0.103 0.000 1.015 9 V CB 1.542 33.251 31.823 -0.191 0.000 1.050 9 V HN 0.400 nan 8.190 nan 0.000 0.433 10 W N 1.557 123.050 121.300 0.323 0.000 2.266 10 W HA 0.580 5.240 4.660 -0.001 0.000 0.317 10 W C 1.382 178.022 176.519 0.201 0.000 1.310 10 W CA -0.298 57.181 57.345 0.224 0.000 1.207 10 W CB 0.845 30.417 29.460 0.187 0.000 1.199 10 W HN 0.530 nan 8.180 nan 0.000 0.544 11 R N 2.180 122.860 120.500 0.299 0.000 2.356 11 R HA 0.054 4.393 4.340 -0.001 0.000 0.234 11 R C 0.055 176.396 176.300 0.068 0.000 0.929 11 R CA 0.143 56.332 56.100 0.149 0.000 1.084 11 R CB -0.081 30.264 30.300 0.075 0.000 1.105 11 R HN 0.447 nan 8.270 nan 0.000 0.515 12 K N -1.761 118.708 120.400 0.114 0.000 2.444 12 K HA 0.333 4.652 4.320 -0.001 0.000 0.252 12 K C -0.236 176.315 176.600 -0.082 0.000 0.993 12 K CA -0.971 55.284 56.287 -0.053 0.000 0.847 12 K CB 1.289 33.815 32.500 0.042 0.000 1.340 12 K HN -0.190 nan 8.250 nan 0.000 0.446 13 H N -0.290 118.658 119.070 -0.203 0.000 2.604 13 H HA 0.130 4.685 4.556 -0.001 0.000 0.273 13 H C -0.274 174.754 175.328 -0.501 0.000 0.971 13 H CA 0.279 56.086 56.048 -0.402 0.000 1.249 13 H CB 0.082 29.534 29.762 -0.517 0.000 1.449 13 H HN 0.478 nan 8.280 nan 0.000 0.512 14 Y N 1.346 121.608 120.300 -0.063 0.000 2.556 14 Y HA 0.281 4.830 4.550 -0.001 0.000 0.352 14 Y C 0.252 176.043 175.900 -0.182 0.000 1.006 14 Y CA -0.273 57.746 58.100 -0.134 0.000 1.277 14 Y CB 0.335 38.746 38.460 -0.081 0.000 1.136 14 Y HN -0.127 nan 8.280 nan 0.000 0.523 15 I N 3.371 123.856 120.570 -0.142 0.000 2.474 15 I HA 0.348 4.518 4.170 -0.001 0.000 0.294 15 I C -0.066 176.001 176.117 -0.084 0.000 1.005 15 I CA -0.772 60.403 61.300 -0.208 0.000 1.113 15 I CB 2.130 39.916 38.000 -0.358 0.000 1.289 15 I HN 0.470 nan 8.210 nan 0.000 0.436 16 T N 2.441 116.931 114.554 -0.107 0.000 2.895 16 T HA 0.680 5.029 4.350 -0.001 0.000 0.283 16 T C -0.780 173.892 174.700 -0.047 0.000 1.014 16 T CA -0.618 61.427 62.100 -0.093 0.000 1.037 16 T CB 1.548 70.356 68.868 -0.100 0.000 1.006 16 T HN 0.519 nan 8.240 nan 0.000 0.468 17 Y N -0.148 120.041 120.300 -0.185 0.000 2.576 17 Y HA 0.845 5.395 4.550 -0.001 0.000 0.346 17 Y C -0.641 175.227 175.900 -0.054 0.000 1.018 17 Y CA -1.576 56.442 58.100 -0.137 0.000 1.050 17 Y CB 1.848 40.137 38.460 -0.285 0.000 1.280 17 Y HN 0.974 nan 8.280 nan 0.000 0.474 18 R N 3.052 123.643 120.500 0.152 0.000 2.548 18 R HA 0.564 4.904 4.340 -0.001 0.000 0.280 18 R C -2.061 174.332 176.300 0.155 0.000 1.061 18 R CA -0.724 55.414 56.100 0.064 0.000 0.915 18 R CB 1.580 31.895 30.300 0.025 0.000 1.210 18 R HN 0.960 nan 8.270 nan 0.000 0.442 19 I N 4.611 125.250 120.570 0.115 0.000 2.308 19 I HA 0.020 4.189 4.170 -0.001 0.000 0.293 19 I C 1.201 177.320 176.117 0.004 0.000 1.078 19 I CA -0.183 61.127 61.300 0.016 0.000 1.292 19 I CB 1.071 38.969 38.000 -0.170 0.000 1.423 19 I HN 0.749 nan 8.210 nan 0.000 0.493 20 N N 5.775 124.495 118.700 0.033 0.000 2.104 20 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 20 N C 0.157 175.713 175.510 0.077 0.000 1.024 20 N CA 1.388 54.474 53.050 0.060 0.000 0.853 20 N CB 0.262 38.786 38.487 0.063 0.000 1.008 20 N HN 0.789 nan 8.380 nan 0.000 0.424 21 N N -2.557 116.179 118.700 0.059 0.000 2.927 21 N HA 0.076 4.815 4.740 -0.001 0.000 0.248 21 N C -1.849 173.692 175.510 0.053 0.000 1.443 21 N CA -0.592 52.541 53.050 0.137 0.000 0.870 21 N CB 0.523 39.103 38.487 0.156 0.000 1.444 21 N HN -0.071 nan 8.380 nan 0.000 0.519 22 Y N -0.369 119.960 120.300 0.048 0.000 2.409 22 Y HA 0.422 4.971 4.550 -0.001 0.000 0.339 22 Y C 1.020 176.672 175.900 -0.413 0.000 1.033 22 Y CA -0.561 57.445 58.100 -0.157 0.000 1.094 22 Y CB 1.876 40.269 38.460 -0.112 0.000 1.210 22 Y HN 0.578 nan 8.280 nan 0.000 0.456 23 T N 4.647 118.665 114.554 -0.893 0.000 2.919 23 T HA 0.141 4.490 4.350 -0.001 0.000 0.302 23 T C -1.509 173.014 174.700 -0.296 0.000 1.031 23 T CA -1.591 60.068 62.100 -0.736 0.000 1.127 23 T CB 0.668 68.889 68.868 -1.079 0.000 0.952 23 T HN 0.529 nan 8.240 nan 0.000 0.540 24 P HA 0.096 nan 4.420 nan 0.000 0.241 24 P C 0.397 177.666 177.300 -0.053 0.000 1.191 24 P CA 0.349 63.413 63.100 -0.061 0.000 0.771 24 P CB 0.327 32.023 31.700 -0.007 0.000 0.929 25 D N -0.265 120.067 120.400 -0.114 0.000 2.183 25 D HA 0.019 4.659 4.640 -0.001 0.000 0.203 25 D C 1.207 177.386 176.300 -0.202 0.000 0.969 25 D CA 1.098 54.976 54.000 -0.203 0.000 0.842 25 D CB -0.027 40.434 40.800 -0.565 0.000 0.957 25 D HN 0.300 nan 8.370 nan 0.000 0.484 26 M N -0.131 119.368 119.600 -0.167 0.000 2.724 26 M HA 0.222 4.702 4.480 -0.001 0.000 0.310 26 M C -0.124 176.142 176.300 -0.057 0.000 1.217 26 M CA -0.990 54.249 55.300 -0.101 0.000 0.894 26 M CB 2.015 34.560 32.600 -0.093 0.000 1.719 26 M HN -0.331 nan 8.290 nan 0.000 0.479 27 N N 0.482 119.166 118.700 -0.027 0.000 2.520 27 N HA 0.110 4.850 4.740 -0.001 0.000 0.273 27 N C 0.786 176.284 175.510 -0.020 0.000 1.155 27 N CA 0.173 53.206 53.050 -0.028 0.000 0.967 27 N CB 0.964 39.441 38.487 -0.018 0.000 1.092 27 N HN 0.580 nan 8.380 nan 0.000 0.457 28 R N 2.371 122.821 120.500 -0.084 0.000 2.134 28 R HA -0.250 4.090 4.340 -0.001 0.000 0.248 28 R C 0.827 177.119 176.300 -0.014 0.000 1.143 28 R CA 2.095 58.084 56.100 -0.185 0.000 0.957 28 R CB -0.060 29.984 30.300 -0.425 0.000 0.867 28 R HN 0.757 nan 8.270 nan 0.000 0.441 29 E N -0.375 119.824 120.200 -0.002 0.000 2.152 29 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 29 E C 1.582 178.263 176.600 0.134 0.000 0.983 29 E CA 0.922 57.364 56.400 0.071 0.000 0.818 29 E CB -0.045 29.678 29.700 0.039 0.000 0.758 29 E HN 0.422 nan 8.360 nan 0.000 0.467 30 D N 0.581 121.034 120.400 0.089 0.000 2.144 30 D HA -0.111 4.529 4.640 -0.001 0.000 0.199 30 D C 2.079 178.479 176.300 0.166 0.000 0.984 30 D CA 0.630 54.688 54.000 0.095 0.000 0.834 30 D CB -0.045 40.774 40.800 0.032 0.000 0.955 30 D HN 0.006 nan 8.370 nan 0.000 0.465 31 V N 1.531 121.545 119.914 0.166 0.000 2.295 31 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 31 V C 1.954 178.183 176.094 0.224 0.000 1.049 31 V CA 1.658 64.066 62.300 0.180 0.000 1.024 31 V CB -0.370 31.609 31.823 0.259 0.000 0.648 31 V HN 0.089 nan 8.190 nan 0.000 0.447 32 D N -1.088 119.494 120.400 0.303 0.000 2.123 32 D HA -0.210 4.430 4.640 -0.001 0.000 0.196 32 D C 1.947 178.394 176.300 0.245 0.000 0.992 32 D CA 1.634 55.809 54.000 0.290 0.000 0.833 32 D CB -0.256 40.711 40.800 0.277 0.000 0.954 32 D HN 0.558 nan 8.370 nan 0.000 0.455 33 Y N 1.710 122.083 120.300 0.122 0.000 2.114 33 Y HA -0.218 4.332 4.550 -0.001 0.000 0.284 33 Y C 2.353 178.307 175.900 0.089 0.000 1.143 33 Y CA 1.876 60.029 58.100 0.088 0.000 1.135 33 Y CB -0.505 37.983 38.460 0.048 0.000 0.980 33 Y HN -0.047 nan 8.280 nan 0.000 0.499 34 A N 0.229 123.239 122.820 0.317 0.000 1.859 34 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 34 A C 2.141 179.832 177.584 0.178 0.000 1.198 34 A CA 2.486 54.682 52.037 0.266 0.000 0.629 34 A CB -1.273 17.844 19.000 0.195 0.000 0.830 34 A HN 0.488 nan 8.150 nan 0.000 0.446 35 I N -0.573 120.042 120.570 0.075 0.000 2.179 35 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 35 I C 2.552 178.704 176.117 0.058 0.000 1.088 35 I CA 1.725 63.010 61.300 -0.025 0.000 1.357 35 I CB -0.517 37.481 38.000 -0.004 0.000 1.051 35 I HN 0.379 nan 8.210 nan 0.000 0.409 36 R N 0.676 121.263 120.500 0.145 0.000 2.094 36 R HA -0.216 4.123 4.340 -0.001 0.000 0.239 36 R C 2.198 178.561 176.300 0.106 0.000 1.137 36 R CA 1.523 57.730 56.100 0.178 0.000 0.943 36 R CB -0.076 30.279 30.300 0.092 0.000 0.850 36 R HN 0.150 nan 8.270 nan 0.000 0.433 37 K N 0.132 120.528 120.400 -0.007 0.000 2.147 37 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 37 K C 1.964 178.703 176.600 0.231 0.000 1.049 37 K CA 1.275 57.579 56.287 0.029 0.000 0.936 37 K CB -0.367 32.048 32.500 -0.141 0.000 0.722 37 K HN 0.297 nan 8.250 nan 0.000 0.446 38 A N 0.435 123.371 122.820 0.193 0.000 1.877 38 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 38 A C 2.157 179.681 177.584 -0.100 0.000 1.186 38 A CA 1.214 53.219 52.037 -0.053 0.000 0.620 38 A CB -0.782 18.047 19.000 -0.285 0.000 0.822 38 A HN 0.219 nan 8.150 nan 0.000 0.443 39 F N -0.512 119.387 119.950 -0.085 0.000 2.171 39 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 39 F C 2.665 178.542 175.800 0.128 0.000 1.090 39 F CA 1.671 59.575 58.000 -0.160 0.000 1.293 39 F CB -0.249 38.515 39.000 -0.394 0.000 1.013 39 F HN 0.270 nan 8.300 nan 0.000 0.486 40 Q N 0.505 120.483 119.800 0.296 0.000 2.077 40 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 40 Q C 2.158 178.259 176.000 0.168 0.000 0.989 40 Q CA 2.139 58.081 55.803 0.231 0.000 0.853 40 Q CB -0.501 28.318 28.738 0.134 0.000 0.907 40 Q HN 0.249 nan 8.270 nan 0.000 0.418 41 V N -0.624 119.331 119.914 0.068 0.000 2.370 41 V HA -0.291 3.829 4.120 -0.001 0.000 0.252 41 V C 1.549 177.523 176.094 -0.199 0.000 1.068 41 V CA 2.132 64.363 62.300 -0.114 0.000 1.061 41 V CB -0.647 31.001 31.823 -0.292 0.000 0.656 41 V HN 0.528 nan 8.190 nan 0.000 0.455 42 W N -0.744 120.647 121.300 0.152 0.000 2.640 42 W HA 0.039 4.698 4.660 -0.001 0.000 0.268 42 W C 2.689 179.339 176.519 0.217 0.000 1.263 42 W CA 0.667 58.120 57.345 0.181 0.000 1.344 42 W CB -0.376 29.199 29.460 0.192 0.000 1.093 42 W HN 0.021 nan 8.180 nan 0.000 0.603 43 S N 0.580 116.565 115.700 0.474 0.000 2.368 43 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 43 S C 1.299 175.971 174.600 0.120 0.000 1.029 43 S CA 1.552 59.902 58.200 0.250 0.000 0.988 43 S CB -0.736 62.606 63.200 0.237 0.000 0.838 43 S HN 0.400 nan 8.310 nan 0.000 0.462 44 N N 1.011 119.780 118.700 0.115 0.000 2.258 44 N HA -0.112 4.627 4.740 -0.001 0.000 0.187 44 N C 1.237 176.771 175.510 0.040 0.000 1.012 44 N CA 1.427 54.510 53.050 0.055 0.000 0.870 44 N CB -0.112 38.396 38.487 0.034 0.000 0.977 44 N HN 0.430 nan 8.380 nan 0.000 0.434 45 V N -2.907 117.048 119.914 0.069 0.000 3.319 45 V HA 0.295 4.415 4.120 -0.001 0.000 0.317 45 V C 0.309 176.450 176.094 0.078 0.000 1.411 45 V CA -0.181 62.157 62.300 0.063 0.000 1.112 45 V CB -0.173 31.690 31.823 0.066 0.000 1.031 45 V HN 0.148 nan 8.190 nan 0.000 0.448 46 T N -3.474 111.114 114.554 0.056 0.000 2.787 46 T HA 0.568 4.918 4.350 -0.001 0.000 0.297 46 T C -2.709 171.920 174.700 -0.119 0.000 1.221 46 T CA -0.937 61.168 62.100 0.009 0.000 1.006 46 T CB 1.788 70.680 68.868 0.040 0.000 1.328 46 T HN -0.015 nan 8.240 nan 0.000 0.509 47 P HA 0.250 nan 4.420 nan 0.000 0.253 47 P C 0.135 177.075 177.300 -0.602 0.000 1.260 47 P CA -0.159 62.673 63.100 -0.447 0.000 0.800 47 P CB 0.001 31.321 31.700 -0.634 0.000 1.162 48 L N 0.545 121.475 121.223 -0.487 0.000 2.417 48 L HA 0.229 4.569 4.340 -0.001 0.000 0.268 48 L C 0.718 177.216 176.870 -0.620 0.000 1.158 48 L CA 0.038 54.512 54.840 -0.609 0.000 0.819 48 L CB 0.287 41.912 42.059 -0.723 0.000 1.112 48 L HN -0.164 nan 8.230 nan 0.000 0.458 49 K N 3.294 123.280 120.400 -0.691 0.000 2.471 49 K HA 0.530 4.850 4.320 -0.001 0.000 0.252 49 K C -1.508 174.766 176.600 -0.543 0.000 0.938 49 K CA -0.472 55.554 56.287 -0.435 0.000 0.796 49 K CB 1.928 34.357 32.500 -0.117 0.000 1.161 49 K HN 0.139 nan 8.250 nan 0.000 0.425 50 F N 0.882 120.817 119.950 -0.025 0.000 2.436 50 F HA 0.405 4.931 4.527 -0.001 0.000 0.340 50 F C 0.586 176.359 175.800 -0.046 0.000 1.113 50 F CA -0.715 57.221 58.000 -0.108 0.000 1.022 50 F CB 2.142 40.974 39.000 -0.281 0.000 1.128 50 F HN 0.326 nan 8.300 nan 0.000 0.466 51 S N 3.293 119.030 115.700 0.062 0.000 2.561 51 S HA 0.393 4.862 4.470 -0.001 0.000 0.303 51 S C -0.823 173.532 174.600 -0.409 0.000 1.110 51 S CA -0.863 57.283 58.200 -0.090 0.000 1.034 51 S CB 0.867 64.014 63.200 -0.087 0.000 1.010 51 S HN 0.673 nan 8.310 nan 0.000 0.482 52 K N 5.306 125.338 120.400 -0.613 0.000 2.276 52 K HA 0.534 4.854 4.320 -0.001 0.000 0.283 52 K C -0.214 176.117 176.600 -0.449 0.000 1.044 52 K CA -0.519 55.172 56.287 -0.993 0.000 0.944 52 K CB 0.363 32.388 32.500 -0.792 0.000 1.012 52 K HN 0.741 nan 8.250 nan 0.000 0.472 53 I N 0.886 121.231 120.570 -0.374 0.000 2.785 53 I HA 0.342 4.511 4.170 -0.001 0.000 0.302 53 I C -0.481 175.567 176.117 -0.115 0.000 1.069 53 I CA -0.886 60.303 61.300 -0.184 0.000 1.045 53 I CB 2.355 40.273 38.000 -0.137 0.000 1.236 53 I HN 0.710 nan 8.210 nan 0.000 0.429 54 N N 1.306 119.971 118.700 -0.058 0.000 2.250 54 N HA 0.100 4.840 4.740 -0.001 0.000 0.190 54 N C -0.364 175.147 175.510 0.002 0.000 1.116 54 N CA 0.220 53.264 53.050 -0.010 0.000 0.881 54 N CB 0.721 39.211 38.487 0.005 0.000 1.006 54 N HN 0.868 nan 8.380 nan 0.000 0.491 55 T N -2.002 112.545 114.554 -0.012 0.000 2.900 55 T HA 0.731 5.081 4.350 -0.001 0.000 0.303 55 T C 0.111 174.805 174.700 -0.010 0.000 1.142 55 T CA -0.327 61.771 62.100 -0.003 0.000 1.007 55 T CB 2.547 71.414 68.868 -0.002 0.000 1.156 55 T HN 0.194 nan 8.240 nan 0.000 0.490 56 G N 1.614 110.414 108.800 -0.000 0.000 2.631 56 G HA2 0.166 4.125 3.960 -0.001 0.000 0.504 56 G HA3 0.166 4.125 3.960 -0.001 0.000 0.504 56 G C -0.831 174.074 174.900 0.008 0.000 1.306 56 G CA -0.716 44.384 45.100 -0.000 0.000 0.897 56 G HN 0.902 nan 8.290 nan 0.000 0.520 57 M N 0.984 120.591 119.600 0.012 0.000 2.080 57 M HA 0.617 5.097 4.480 -0.001 0.000 0.350 57 M C 0.724 177.038 176.300 0.023 0.000 1.173 57 M CA -0.398 54.917 55.300 0.025 0.000 1.052 57 M CB 0.419 33.039 32.600 0.032 0.000 1.577 57 M HN 1.334 nan 8.290 nan 0.000 0.455 58 A N 2.903 125.741 122.820 0.029 0.000 2.279 58 A HA 0.401 4.720 4.320 -0.001 0.000 0.303 58 A C 0.764 178.380 177.584 0.053 0.000 1.108 58 A CA -0.525 51.524 52.037 0.020 0.000 0.830 58 A CB 0.611 19.622 19.000 0.017 0.000 1.106 58 A HN 0.819 nan 8.150 nan 0.000 0.493 59 D N 0.023 120.432 120.400 0.014 0.000 2.117 59 D HA -0.011 4.628 4.640 -0.001 0.000 0.198 59 D C 0.206 176.585 176.300 0.131 0.000 0.982 59 D CA 1.603 55.619 54.000 0.026 0.000 0.828 59 D CB 0.061 40.674 40.800 -0.313 0.000 0.967 59 D HN 0.487 nan 8.370 nan 0.000 0.464 60 I N 1.281 121.912 120.570 0.101 0.000 2.389 60 I HA 0.186 4.356 4.170 -0.001 0.000 0.288 60 I C -0.843 175.406 176.117 0.221 0.000 0.999 60 I CA -0.873 60.551 61.300 0.206 0.000 1.129 60 I CB 2.410 40.548 38.000 0.230 0.000 1.288 60 I HN -0.193 nan 8.210 nan 0.000 0.444 61 L N 8.102 129.455 121.223 0.217 0.000 2.296 61 L HA 0.539 4.879 4.340 -0.001 0.000 0.286 61 L C -0.679 176.324 176.870 0.223 0.000 1.023 61 L CA -0.391 54.569 54.840 0.200 0.000 0.812 61 L CB 1.698 43.859 42.059 0.171 0.000 1.223 61 L HN 0.275 nan 8.230 nan 0.000 0.421 62 V N 5.991 126.021 119.914 0.193 0.000 2.370 62 V HA 0.655 4.774 4.120 -0.001 0.000 0.279 62 V C -0.378 175.745 176.094 0.048 0.000 1.029 62 V CA -0.333 62.055 62.300 0.147 0.000 0.870 62 V CB 1.618 33.505 31.823 0.108 0.000 0.984 62 V HN 0.648 nan 8.190 nan 0.000 0.451 63 V N 5.176 125.104 119.914 0.023 0.000 2.971 63 V HA 0.695 4.815 4.120 -0.001 0.000 0.309 63 V C -1.653 174.314 176.094 -0.211 0.000 1.130 63 V CA -0.699 61.563 62.300 -0.063 0.000 0.964 63 V CB 2.317 34.101 31.823 -0.065 0.000 1.029 63 V HN 0.573 nan 8.190 nan 0.000 0.427 64 F N 4.596 124.546 119.950 0.000 0.000 2.388 64 F HA 0.910 5.437 4.527 -0.001 0.000 0.358 64 F C 0.605 176.400 175.800 -0.008 0.000 1.122 64 F CA 0.295 58.291 58.000 -0.006 0.000 1.056 64 F CB 1.748 40.705 39.000 -0.073 0.000 1.155 64 F HN 0.950 nan 8.300 nan 0.000 0.461 65 A N 4.195 127.088 122.820 0.122 0.000 2.469 65 A HA 0.875 5.194 4.320 -0.001 0.000 0.299 65 A C -1.097 176.601 177.584 0.191 0.000 1.098 65 A CA -0.933 51.135 52.037 0.051 0.000 0.737 65 A CB 1.860 20.673 19.000 -0.312 0.000 1.312 65 A HN 0.726 nan 8.150 nan 0.000 0.414 66 R N 0.213 120.834 120.500 0.202 0.000 2.637 66 R HA 0.541 4.881 4.340 -0.001 0.000 0.291 66 R C 0.952 177.437 176.300 0.307 0.000 0.963 66 R CA 0.720 56.970 56.100 0.250 0.000 0.901 66 R CB 1.499 31.899 30.300 0.167 0.000 1.160 66 R HN 1.887 nan 8.270 nan 0.000 0.457 67 G N 2.305 111.315 108.800 0.351 0.000 2.627 67 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.312 67 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.312 67 G C -0.300 174.795 174.900 0.325 0.000 1.299 67 G CA 0.197 45.477 45.100 0.300 0.000 0.989 67 G HN 0.850 nan 8.290 nan 0.000 0.547 68 A N 1.385 124.314 122.820 0.182 0.000 2.444 68 A HA 0.544 4.864 4.320 -0.001 0.000 0.273 68 A C 0.756 178.399 177.584 0.098 0.000 1.136 68 A CA 0.947 53.027 52.037 0.072 0.000 0.799 68 A CB -0.270 18.739 19.000 0.016 0.000 1.081 68 A HN 1.612 nan 8.150 nan 0.000 0.509 69 H N 2.229 121.272 119.070 -0.045 0.000 2.651 69 H HA 0.396 4.952 4.556 -0.001 0.000 0.241 69 H C 0.737 176.001 175.328 -0.106 0.000 1.225 69 H CA -0.047 55.968 56.048 -0.056 0.000 0.942 69 H CB -0.530 29.208 29.762 -0.039 0.000 1.996 69 H HN 1.385 nan 8.280 nan 0.000 0.600 70 G N 2.640 111.268 108.800 -0.287 0.000 2.143 70 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.248 70 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.248 70 G C 0.149 174.780 174.900 -0.448 0.000 0.991 70 G CA 0.592 45.487 45.100 -0.342 0.000 0.689 70 G HN 0.645 nan 8.290 nan 0.000 0.522 71 D N -1.530 118.567 120.400 -0.505 0.000 2.556 71 D HA 0.288 4.927 4.640 -0.001 0.000 0.237 71 D C 1.025 177.303 176.300 -0.037 0.000 1.296 71 D CA -0.408 53.405 54.000 -0.311 0.000 0.807 71 D CB -0.793 39.912 40.800 -0.158 0.000 1.084 71 D HN 0.730 nan 8.370 nan 0.000 0.510 72 F N -0.062 119.875 119.950 -0.022 0.000 2.953 72 F HA -0.232 4.295 4.527 -0.001 0.000 0.292 72 F C -0.304 175.468 175.800 -0.047 0.000 0.747 72 F CA 0.468 58.459 58.000 -0.015 0.000 1.222 72 F CB -2.412 36.582 39.000 -0.011 0.000 1.457 72 F HN 0.226 nan 8.300 nan 0.000 0.383 73 H N -0.300 118.731 119.070 -0.065 0.000 2.348 73 H HA 0.679 5.235 4.556 -0.001 0.000 0.232 73 H C 0.259 175.543 175.328 -0.074 0.000 1.419 73 H CA -0.258 55.768 56.048 -0.036 0.000 1.416 73 H CB 0.433 30.126 29.762 -0.114 0.000 1.510 73 H HN 0.312 nan 8.280 nan 0.000 0.507 74 A N 1.881 124.711 122.820 0.017 0.000 2.462 74 A HA 0.295 4.615 4.320 -0.001 0.000 0.243 74 A C -0.101 177.570 177.584 0.145 0.000 1.076 74 A CA -0.124 51.938 52.037 0.041 0.000 0.773 74 A CB -0.018 19.021 19.000 0.065 0.000 1.010 74 A HN 0.555 nan 8.150 nan 0.000 0.493 75 F N 0.345 120.479 119.950 0.307 0.000 2.378 75 F HA 0.230 4.756 4.527 -0.001 0.000 0.319 75 F C 1.131 177.010 175.800 0.132 0.000 1.155 75 F CA -0.232 57.885 58.000 0.195 0.000 1.157 75 F CB 1.156 40.238 39.000 0.136 0.000 1.252 75 F HN 0.733 nan 8.300 nan 0.000 0.550 76 D N 0.076 120.676 120.400 0.335 0.000 2.501 76 D HA 0.343 4.982 4.640 -0.001 0.000 0.226 76 D C 0.506 176.878 176.300 0.119 0.000 1.198 76 D CA 0.087 54.198 54.000 0.184 0.000 0.830 76 D CB 0.100 40.987 40.800 0.145 0.000 1.014 76 D HN 0.762 nan 8.370 nan 0.000 0.496 77 G N 0.802 109.673 108.800 0.119 0.000 2.760 77 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.246 77 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.246 77 G C -0.511 174.395 174.900 0.009 0.000 1.359 77 G CA -0.572 44.566 45.100 0.062 0.000 0.861 77 G HN 0.477 nan 8.290 nan 0.000 0.541 78 K N 0.692 121.083 120.400 -0.015 0.000 2.484 78 K HA 0.486 4.806 4.320 -0.001 0.000 0.280 78 K C 1.032 177.598 176.600 -0.057 0.000 1.013 78 K CA 1.420 57.671 56.287 -0.059 0.000 1.029 78 K CB -0.199 32.266 32.500 -0.058 0.000 0.902 78 K HN 2.493 nan 8.250 nan 0.000 0.481 79 G N 2.176 110.921 108.800 -0.092 0.000 2.566 79 G HA2 0.164 4.124 3.960 -0.001 0.000 0.599 79 G HA3 0.164 4.124 3.960 -0.001 0.000 0.599 79 G C 0.403 175.274 174.900 -0.049 0.000 1.292 79 G CA -0.446 44.609 45.100 -0.074 0.000 0.922 79 G HN 1.220 nan 8.290 nan 0.000 0.514 80 G N -0.514 108.271 108.800 -0.026 0.000 2.660 80 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.321 80 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.321 80 G C 0.847 175.752 174.900 0.008 0.000 1.246 80 G CA 0.963 46.067 45.100 0.007 0.000 1.000 80 G HN 1.818 nan 8.290 nan 0.000 0.550 81 I N 2.326 122.932 120.570 0.061 0.000 2.668 81 I HA 0.094 4.264 4.170 -0.001 0.000 0.285 81 I C 1.743 177.852 176.117 -0.013 0.000 1.168 81 I CA 0.047 61.405 61.300 0.098 0.000 1.424 81 I CB 0.493 38.650 38.000 0.261 0.000 1.377 81 I HN 0.397 nan 8.210 nan 0.000 0.560 82 L N 6.133 127.344 121.223 -0.019 0.000 2.286 82 L HA 0.397 4.737 4.340 -0.001 0.000 0.203 82 L C 0.891 177.756 176.870 -0.008 0.000 1.068 82 L CA 0.360 55.173 54.840 -0.045 0.000 0.811 82 L CB -0.165 41.881 42.059 -0.022 0.000 0.989 82 L HN 0.798 nan 8.230 nan 0.000 0.467 83 A N -1.065 121.762 122.820 0.012 0.000 2.540 83 A HA 0.610 4.929 4.320 -0.001 0.000 0.291 83 A C -1.590 176.035 177.584 0.068 0.000 1.083 83 A CA -0.532 51.444 52.037 -0.102 0.000 0.650 83 A CB 1.051 19.853 19.000 -0.329 0.000 1.292 83 A HN 0.379 nan 8.150 nan 0.000 0.435 84 H N -1.388 117.691 119.070 0.014 0.000 3.064 84 H HA 0.846 5.401 4.556 -0.001 0.000 0.352 84 H C -0.742 174.332 175.328 -0.423 0.000 1.260 84 H CA -0.560 55.391 56.048 -0.163 0.000 1.160 84 H CB 1.541 31.213 29.762 -0.149 0.000 1.879 84 H HN 1.580 nan 8.280 nan 0.000 0.544 85 A N 1.725 124.301 122.820 -0.406 0.000 2.530 85 A HA 0.715 5.035 4.320 -0.001 0.000 0.288 85 A C -1.951 175.124 177.584 -0.848 0.000 1.172 85 A CA -0.814 50.942 52.037 -0.468 0.000 0.733 85 A CB 1.648 20.552 19.000 -0.160 0.000 1.320 85 A HN 0.419 nan 8.150 nan 0.000 0.419 86 F N 0.051 119.871 119.950 -0.216 0.000 2.546 86 F HA 0.602 5.128 4.527 -0.001 0.000 0.320 86 F C 1.154 176.883 175.800 -0.118 0.000 1.076 86 F CA -0.332 57.541 58.000 -0.213 0.000 0.928 86 F CB 1.773 40.626 39.000 -0.244 0.000 1.189 86 F HN 0.802 nan 8.300 nan 0.000 0.465 87 G N 1.483 110.288 108.800 0.008 0.000 2.690 87 G HA2 0.335 4.294 3.960 -0.001 0.000 0.239 87 G HA3 0.335 4.294 3.960 -0.001 0.000 0.239 87 G C -2.735 172.087 174.900 -0.131 0.000 1.233 87 G CA -1.101 43.968 45.100 -0.052 0.000 0.847 87 G HN 0.339 nan 8.290 nan 0.000 0.588 88 P HA 0.319 nan 4.420 nan 0.000 0.264 88 P C 0.529 177.399 177.300 -0.716 0.000 1.179 88 P CA 1.192 63.719 63.100 -0.955 0.000 0.763 88 P CB 0.826 31.794 31.700 -1.219 0.000 0.806 89 G N 0.587 108.884 108.800 -0.839 0.000 2.339 89 G HA2 0.368 4.328 3.960 -0.001 0.000 0.302 89 G HA3 0.368 4.328 3.960 -0.001 0.000 0.302 89 G C -0.803 174.004 174.900 -0.154 0.000 1.425 89 G CA -0.339 44.535 45.100 -0.377 0.000 0.899 89 G HN 0.551 nan 8.290 nan 0.000 0.619 90 S N -0.473 115.203 115.700 -0.039 0.000 2.655 90 S HA 0.865 5.335 4.470 -0.001 0.000 0.265 90 S C 1.355 175.971 174.600 0.027 0.000 1.240 90 S CA 0.862 59.098 58.200 0.060 0.000 0.986 90 S CB 1.232 64.466 63.200 0.055 0.000 0.985 90 S HN 2.877 nan 8.310 nan 0.000 0.562 91 G N 0.995 109.822 108.800 0.046 0.000 2.514 91 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.265 91 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.265 91 G C 0.568 175.464 174.900 -0.007 0.000 1.150 91 G CA 0.147 45.251 45.100 0.007 0.000 0.959 91 G HN 1.221 nan 8.290 nan 0.000 0.556 92 I N 3.184 123.694 120.570 -0.100 0.000 2.756 92 I HA 0.171 4.340 4.170 -0.001 0.000 0.262 92 I C 1.977 178.009 176.117 -0.141 0.000 1.225 92 I CA 1.106 62.284 61.300 -0.202 0.000 1.472 92 I CB -0.831 36.859 38.000 -0.518 0.000 1.094 92 I HN 0.805 nan 8.210 nan 0.000 0.454 93 G N 0.298 109.064 108.800 -0.057 0.000 2.265 93 G HA2 0.248 4.207 3.960 -0.001 0.000 0.240 93 G HA3 0.248 4.207 3.960 -0.001 0.000 0.240 93 G C 1.061 176.086 174.900 0.208 0.000 1.270 93 G CA 0.244 45.356 45.100 0.020 0.000 0.901 93 G HN 0.668 nan 8.290 nan 0.000 0.507 94 G N 2.196 111.157 108.800 0.268 0.000 2.234 94 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 94 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 94 G C 0.284 175.374 174.900 0.318 0.000 0.987 94 G CA 0.461 45.836 45.100 0.458 0.000 0.625 94 G HN 0.816 nan 8.290 nan 0.000 0.532 95 D N 1.107 121.659 120.400 0.253 0.000 2.382 95 D HA 0.587 5.227 4.640 -0.001 0.000 0.245 95 D C 0.500 176.882 176.300 0.136 0.000 1.120 95 D CA 1.074 55.200 54.000 0.210 0.000 0.890 95 D CB 1.353 42.264 40.800 0.186 0.000 1.201 95 D HN 0.827 nan 8.370 nan 0.000 0.433 96 A N 2.730 125.616 122.820 0.111 0.000 2.319 96 A HA 0.450 4.770 4.320 -0.001 0.000 0.310 96 A C -0.926 176.651 177.584 -0.011 0.000 1.152 96 A CA -0.646 51.347 52.037 -0.073 0.000 0.783 96 A CB 0.526 19.452 19.000 -0.123 0.000 1.184 96 A HN 0.666 nan 8.150 nan 0.000 0.474 97 H N 1.207 120.139 119.070 -0.230 0.000 2.466 97 H HA 0.523 5.078 4.556 -0.001 0.000 0.338 97 H C -1.508 173.497 175.328 -0.537 0.000 1.091 97 H CA -0.471 55.464 56.048 -0.188 0.000 1.207 97 H CB 1.614 31.478 29.762 0.169 0.000 1.466 97 H HN 0.581 nan 8.280 nan 0.000 0.493 98 F N 1.184 120.996 119.950 -0.231 0.000 2.444 98 F HA 0.082 4.609 4.527 -0.001 0.000 0.342 98 F C 0.501 176.084 175.800 -0.362 0.000 1.121 98 F CA -1.046 56.697 58.000 -0.428 0.000 0.997 98 F CB 1.106 39.464 39.000 -1.071 0.000 1.130 98 F HN 0.518 nan 8.300 nan 0.000 0.454 99 D N 2.612 122.657 120.400 -0.591 0.000 2.389 99 D HA -0.068 4.572 4.640 -0.001 0.000 0.263 99 D C 1.067 177.462 176.300 0.159 0.000 1.255 99 D CA 0.436 53.940 54.000 -0.827 0.000 0.914 99 D CB 0.828 41.051 40.800 -0.961 0.000 1.116 99 D HN 0.620 nan 8.370 nan 0.000 0.502 100 E N 2.542 122.864 120.200 0.203 0.000 2.418 100 E HA -0.116 4.233 4.350 -0.001 0.000 0.197 100 E C 0.636 177.354 176.600 0.197 0.000 1.026 100 E CA 0.736 57.345 56.400 0.348 0.000 0.862 100 E CB 0.166 30.016 29.700 0.250 0.000 0.799 100 E HN 0.398 nan 8.360 nan 0.000 0.518 101 D N 0.353 120.802 120.400 0.082 0.000 2.355 101 D HA -0.034 4.605 4.640 -0.001 0.000 0.218 101 D C -0.040 176.224 176.300 -0.059 0.000 1.004 101 D CA 0.402 54.418 54.000 0.027 0.000 0.880 101 D CB 0.185 40.998 40.800 0.023 0.000 0.911 101 D HN 0.190 nan 8.370 nan 0.000 0.528 102 E N -0.075 120.024 120.200 -0.167 0.000 2.318 102 E HA 0.154 4.503 4.350 -0.001 0.000 0.265 102 E C -0.454 175.841 176.600 -0.508 0.000 1.069 102 E CA -0.668 55.461 56.400 -0.451 0.000 0.893 102 E CB 0.893 30.060 29.700 -0.888 0.000 1.076 102 E HN -0.064 nan 8.360 nan 0.000 0.414 103 F N 1.835 121.417 119.950 -0.614 0.000 2.350 103 F HA 0.253 4.779 4.527 -0.001 0.000 0.365 103 F C -0.832 174.656 175.800 -0.520 0.000 1.122 103 F CA -1.109 56.637 58.000 -0.422 0.000 1.139 103 F CB 0.278 39.132 39.000 -0.243 0.000 1.220 103 F HN 0.299 nan 8.300 nan 0.000 0.499 104 W N 5.510 126.479 121.300 -0.552 0.000 2.287 104 W HA 0.463 5.122 4.660 -0.001 0.000 0.313 104 W C 0.367 176.525 176.519 -0.603 0.000 1.267 104 W CA -0.231 56.855 57.345 -0.431 0.000 1.201 104 W CB 1.089 30.387 29.460 -0.271 0.000 1.196 104 W HN 0.612 nan 8.180 nan 0.000 0.536 105 T N -2.088 112.355 114.554 -0.185 0.000 2.716 105 T HA 0.489 4.838 4.350 -0.001 0.000 0.286 105 T C 0.506 175.126 174.700 -0.132 0.000 1.052 105 T CA -0.328 61.592 62.100 -0.301 0.000 1.024 105 T CB 1.550 70.034 68.868 -0.639 0.000 1.349 105 T HN 0.355 nan 8.240 nan 0.000 0.525 106 T N -1.734 112.729 114.554 -0.151 0.000 3.085 106 T HA 0.308 4.657 4.350 -0.001 0.000 0.264 106 T C 0.613 175.409 174.700 0.160 0.000 1.019 106 T CA -0.153 61.983 62.100 0.061 0.000 0.910 106 T CB -0.649 68.279 68.868 0.100 0.000 1.059 106 T HN 0.950 nan 8.240 nan 0.000 0.542 107 H N -0.475 118.681 119.070 0.143 0.000 3.476 107 H HA 0.520 5.076 4.556 -0.001 0.000 0.317 107 H C 1.024 176.285 175.328 -0.112 0.000 1.674 107 H CA -0.085 56.026 56.048 0.106 0.000 1.247 107 H CB 0.649 30.426 29.762 0.025 0.000 1.740 107 H HN 0.082 nan 8.280 nan 0.000 0.667 108 S N -0.464 115.005 115.700 -0.385 0.000 2.481 108 S HA 0.078 4.548 4.470 -0.001 0.000 0.231 108 S C 1.254 175.716 174.600 -0.229 0.000 0.996 108 S CA 0.185 57.861 58.200 -0.874 0.000 0.942 108 S CB -0.826 61.835 63.200 -0.898 0.000 0.768 108 S HN 0.814 nan 8.310 nan 0.000 0.520 109 G N 0.664 109.522 108.800 0.098 0.000 2.544 109 G HA2 0.469 4.428 3.960 -0.001 0.000 0.242 109 G HA3 0.469 4.428 3.960 -0.001 0.000 0.242 109 G C 0.872 175.771 174.900 -0.002 0.000 1.247 109 G CA -0.159 45.017 45.100 0.125 0.000 0.840 109 G HN 0.993 nan 8.290 nan 0.000 0.578 110 G N 0.503 109.329 108.800 0.044 0.000 2.614 110 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.303 110 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.303 110 G C 0.278 175.093 174.900 -0.142 0.000 1.270 110 G CA 0.675 45.780 45.100 0.009 0.000 0.988 110 G HN 1.370 nan 8.290 nan 0.000 0.551 111 T N 1.689 116.066 114.554 -0.296 0.000 2.770 111 T HA 0.451 4.800 4.350 -0.001 0.000 0.283 111 T C 0.276 174.949 174.700 -0.044 0.000 0.988 111 T CA -0.444 61.430 62.100 -0.377 0.000 0.957 111 T CB 1.277 69.626 68.868 -0.864 0.000 0.930 111 T HN 0.679 nan 8.240 nan 0.000 0.443 112 N N 3.354 122.207 118.700 0.255 0.000 2.431 112 N HA 0.013 4.752 4.740 -0.001 0.000 0.265 112 N C 0.995 176.770 175.510 0.443 0.000 1.184 112 N CA -0.300 52.975 53.050 0.376 0.000 0.943 112 N CB 0.754 39.583 38.487 0.569 0.000 1.080 112 N HN 0.460 nan 8.380 nan 0.000 0.477 113 L N 6.599 128.062 121.223 0.400 0.000 2.012 113 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 113 L C 1.882 178.827 176.870 0.124 0.000 1.073 113 L CA 1.710 56.699 54.840 0.248 0.000 0.748 113 L CB -0.924 41.174 42.059 0.064 0.000 0.891 113 L HN 0.635 nan 8.230 nan 0.000 0.431 114 F N -0.313 119.661 119.950 0.040 0.000 2.065 114 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 114 F C 2.148 177.894 175.800 -0.091 0.000 1.112 114 F CA 2.014 59.990 58.000 -0.039 0.000 1.212 114 F CB -0.660 38.326 39.000 -0.024 0.000 0.975 114 F HN 0.066 nan 8.300 nan 0.000 0.476 115 L N -0.298 120.754 121.223 -0.285 0.000 1.970 115 L HA -0.300 4.039 4.340 -0.001 0.000 0.212 115 L C 2.437 179.189 176.870 -0.197 0.000 1.071 115 L CA 2.203 56.780 54.840 -0.438 0.000 0.751 115 L CB -1.111 40.879 42.059 -0.116 0.000 0.889 115 L HN 0.219 nan 8.230 nan 0.000 0.432 116 T N -0.241 114.391 114.554 0.130 0.000 2.665 116 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 116 T C 1.910 176.736 174.700 0.211 0.000 1.035 116 T CA 1.429 63.693 62.100 0.273 0.000 1.151 116 T CB -0.429 68.744 68.868 0.509 0.000 0.862 116 T HN 0.490 nan 8.240 nan 0.000 0.438 117 A N 1.018 123.905 122.820 0.112 0.000 1.908 117 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 117 A C 2.629 180.141 177.584 -0.120 0.000 1.181 117 A CA 1.576 53.638 52.037 0.042 0.000 0.627 117 A CB -1.119 17.786 19.000 -0.159 0.000 0.818 117 A HN 0.363 nan 8.150 nan 0.000 0.445 118 V N -0.456 119.290 119.914 -0.279 0.000 2.255 118 V HA -0.329 3.791 4.120 -0.001 0.000 0.247 118 V C 2.473 178.661 176.094 0.158 0.000 1.051 118 V CA 2.629 64.825 62.300 -0.172 0.000 1.018 118 V CB -1.086 30.381 31.823 -0.594 0.000 0.641 118 V HN 0.868 nan 8.190 nan 0.000 0.445 119 H N 0.246 119.309 119.070 -0.012 0.000 2.319 119 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 119 H C 2.329 177.616 175.328 -0.069 0.000 1.092 119 H CA 2.105 58.171 56.048 0.030 0.000 1.302 119 H CB 0.064 29.850 29.762 0.040 0.000 1.373 119 H HN 0.339 nan 8.280 nan 0.000 0.497 120 E N 0.518 120.745 120.200 0.046 0.000 2.051 120 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 120 E C 2.535 179.036 176.600 -0.166 0.000 0.991 120 E CA 1.260 57.637 56.400 -0.038 0.000 0.799 120 E CB -0.315 29.326 29.700 -0.097 0.000 0.748 120 E HN 0.633 nan 8.360 nan 0.000 0.449 121 I N 0.768 121.203 120.570 -0.224 0.000 2.567 121 I HA -0.160 4.009 4.170 -0.001 0.000 0.257 121 I C 2.311 178.086 176.117 -0.569 0.000 1.184 121 I CA 0.967 62.035 61.300 -0.387 0.000 1.451 121 I CB -0.480 37.176 38.000 -0.573 0.000 1.089 121 I HN 0.087 nan 8.210 nan 0.000 0.441 122 G N 0.167 108.614 108.800 -0.588 0.000 2.422 122 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 122 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 122 G C 1.509 176.093 174.900 -0.527 0.000 1.146 122 G CA 0.575 45.152 45.100 -0.871 0.000 0.769 122 G HN 0.358 nan 8.290 nan 0.000 0.547 123 H N 0.844 119.725 119.070 -0.316 0.000 2.363 123 H HA 0.040 4.596 4.556 -0.001 0.000 0.301 123 H C 3.007 178.249 175.328 -0.143 0.000 1.074 123 H CA 1.274 57.183 56.048 -0.231 0.000 1.354 123 H CB -0.451 29.165 29.762 -0.243 0.000 1.397 123 H HN 0.266 nan 8.280 nan 0.000 0.516 124 S N 0.715 116.426 115.700 0.017 0.000 2.420 124 S HA -0.092 4.377 4.470 -0.001 0.000 0.237 124 S C 2.201 176.984 174.600 0.304 0.000 1.023 124 S CA 0.806 59.096 58.200 0.150 0.000 0.991 124 S CB -0.191 63.088 63.200 0.132 0.000 0.792 124 S HN 0.295 nan 8.310 nan 0.000 0.488 125 L N -0.153 121.144 121.223 0.124 0.000 2.567 125 L HA 0.266 4.606 4.340 -0.001 0.000 0.225 125 L C 1.706 178.710 176.870 0.223 0.000 1.119 125 L CA 0.498 55.507 54.840 0.281 0.000 0.871 125 L CB -0.140 41.943 42.059 0.039 0.000 1.036 125 L HN 0.512 nan 8.230 nan 0.000 0.459 126 G N -0.036 108.793 108.800 0.050 0.000 2.205 126 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.180 126 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.180 126 G C 0.014 174.908 174.900 -0.011 0.000 1.004 126 G CA -0.640 44.461 45.100 0.001 0.000 0.670 126 G HN 0.090 nan 8.290 nan 0.000 0.496 127 L N 1.252 122.448 121.223 -0.044 0.000 2.350 127 L HA 0.642 4.982 4.340 -0.001 0.000 0.275 127 L C 1.415 178.319 176.870 0.056 0.000 1.099 127 L CA -0.002 54.824 54.840 -0.022 0.000 0.808 127 L CB 1.289 43.276 42.059 -0.121 0.000 1.149 127 L HN 0.220 nan 8.230 nan 0.000 0.442 128 G N 0.881 109.742 108.800 0.102 0.000 2.641 128 G HA2 0.287 4.247 3.960 -0.001 0.000 0.239 128 G HA3 0.287 4.247 3.960 -0.001 0.000 0.239 128 G C -0.681 174.336 174.900 0.195 0.000 1.402 128 G CA -0.490 44.674 45.100 0.107 0.000 1.046 128 G HN 0.635 nan 8.290 nan 0.000 0.565 129 H N -0.786 118.386 119.070 0.171 0.000 2.548 129 H HA 0.429 4.984 4.556 -0.001 0.000 0.331 129 H C 0.031 175.455 175.328 0.161 0.000 1.093 129 H CA -0.281 55.864 56.048 0.162 0.000 1.367 129 H CB 1.519 31.358 29.762 0.129 0.000 1.455 129 H HN 0.379 nan 8.280 nan 0.000 0.519 130 S N 0.834 116.741 115.700 0.344 0.000 2.616 130 S HA 0.061 4.530 4.470 -0.001 0.000 0.277 130 S C 1.182 176.003 174.600 0.369 0.000 1.234 130 S CA -0.448 57.948 58.200 0.327 0.000 1.028 130 S CB 0.871 64.285 63.200 0.357 0.000 0.988 130 S HN 0.765 nan 8.310 nan 0.000 0.522 131 S N 1.890 117.767 115.700 0.295 0.000 2.501 131 S HA 0.079 4.549 4.470 -0.001 0.000 0.220 131 S C 0.370 175.178 174.600 0.346 0.000 0.997 131 S CA -0.129 58.269 58.200 0.329 0.000 0.919 131 S CB -0.235 63.068 63.200 0.171 0.000 0.778 131 S HN 0.758 nan 8.310 nan 0.000 0.523 132 D N 4.107 124.643 120.400 0.228 0.000 2.342 132 D HA 0.156 4.795 4.640 -0.001 0.000 0.260 132 D C -1.339 174.805 176.300 -0.260 0.000 1.278 132 D CA -1.937 52.080 54.000 0.029 0.000 0.910 132 D CB 1.464 42.304 40.800 0.068 0.000 1.079 132 D HN 0.123 nan 8.370 nan 0.000 0.496 133 P HA -0.157 nan 4.420 nan 0.000 0.223 133 P C 0.601 177.461 177.300 -0.734 0.000 1.144 133 P CA 0.990 63.135 63.100 -1.591 0.000 0.783 133 P CB 0.051 31.147 31.700 -1.006 0.000 0.771 134 K N -1.304 118.892 120.400 -0.339 0.000 2.372 134 K HA 0.459 4.778 4.320 -0.001 0.000 0.200 134 K C 0.708 177.272 176.600 -0.060 0.000 1.022 134 K CA -0.350 55.837 56.287 -0.166 0.000 1.125 134 K CB 0.342 32.768 32.500 -0.123 0.000 0.855 134 K HN -0.113 nan 8.250 nan 0.000 0.524 135 A N 0.982 123.801 122.820 -0.001 0.000 2.316 135 A HA 0.228 4.547 4.320 -0.001 0.000 0.284 135 A C 1.048 178.754 177.584 0.204 0.000 1.115 135 A CA -0.708 51.396 52.037 0.113 0.000 0.812 135 A CB 1.361 20.471 19.000 0.183 0.000 1.064 135 A HN 0.051 nan 8.150 nan 0.000 0.489 136 V N 2.202 122.256 119.914 0.233 0.000 2.626 136 V HA -0.132 3.988 4.120 -0.001 0.000 0.252 136 V C 1.595 177.938 176.094 0.415 0.000 1.067 136 V CA 1.810 64.296 62.300 0.310 0.000 1.081 136 V CB -0.450 31.574 31.823 0.335 0.000 0.686 136 V HN 0.776 nan 8.190 nan 0.000 0.468 137 M N -0.579 119.243 119.600 0.370 0.000 2.659 137 M HA 0.143 4.622 4.480 -0.001 0.000 0.243 137 M C 0.517 177.068 176.300 0.418 0.000 1.111 137 M CA -0.360 55.142 55.300 0.338 0.000 1.070 137 M CB -1.361 31.368 32.600 0.216 0.000 1.525 137 M HN 0.338 nan 8.290 nan 0.000 0.517 138 F N 2.512 122.579 119.950 0.194 0.000 2.529 138 F HA 0.145 4.671 4.527 -0.001 0.000 0.365 138 F C -1.419 174.359 175.800 -0.037 0.000 1.102 138 F CA -1.928 56.118 58.000 0.077 0.000 1.271 138 F CB 0.550 39.580 39.000 0.050 0.000 1.120 138 F HN 0.002 nan 8.300 nan 0.000 0.579 139 P HA -0.050 nan 4.420 nan 0.000 0.236 139 P C -0.561 176.481 177.300 -0.430 0.000 1.172 139 P CA 1.116 63.775 63.100 -0.734 0.000 0.759 139 P CB -0.059 31.191 31.700 -0.751 0.000 0.843 140 T N -0.465 113.921 114.554 -0.280 0.000 2.794 140 T HA 0.232 4.581 4.350 -0.001 0.000 0.280 140 T C -0.785 173.957 174.700 0.070 0.000 0.987 140 T CA -0.421 61.663 62.100 -0.025 0.000 0.993 140 T CB 0.574 69.518 68.868 0.127 0.000 0.939 140 T HN -0.110 nan 8.240 nan 0.000 0.449 141 Y N 3.141 123.422 120.300 -0.032 0.000 2.442 141 Y HA 0.447 4.996 4.550 -0.001 0.000 0.330 141 Y C 0.103 176.040 175.900 0.061 0.000 1.129 141 Y CA -0.266 57.831 58.100 -0.005 0.000 1.365 141 Y CB 0.464 38.919 38.460 -0.008 0.000 1.233 141 Y HN 0.469 nan 8.280 nan 0.000 0.529 142 K N 6.567 126.652 120.400 -0.526 0.000 2.687 142 K HA 0.204 4.523 4.320 -0.001 0.000 0.249 142 K C -2.018 174.329 176.600 -0.421 0.000 0.994 142 K CA -0.586 55.514 56.287 -0.312 0.000 0.913 142 K CB 0.111 32.559 32.500 -0.086 0.000 1.202 142 K HN 0.615 nan 8.250 nan 0.000 0.460 143 Y N 4.242 124.267 120.300 -0.458 0.000 2.597 143 Y HA 0.360 4.910 4.550 -0.001 0.000 0.336 143 Y C -0.260 175.600 175.900 -0.066 0.000 1.216 143 Y CA 0.750 58.702 58.100 -0.247 0.000 1.463 143 Y CB 0.650 39.084 38.460 -0.042 0.000 1.303 143 Y HN 0.345 nan 8.280 nan 0.000 0.576 144 V N 3.996 123.345 119.914 -0.940 0.000 2.891 144 V HA 0.288 4.408 4.120 -0.001 0.000 0.304 144 V C -0.874 174.723 176.094 -0.829 0.000 1.171 144 V CA -1.235 60.721 62.300 -0.574 0.000 0.943 144 V CB 1.738 33.485 31.823 -0.126 0.000 1.037 144 V HN 0.854 nan 8.190 nan 0.000 0.427 145 D N 2.775 122.936 120.400 -0.399 0.000 2.424 145 D HA 0.097 4.736 4.640 -0.001 0.000 0.244 145 D C 1.255 177.545 176.300 -0.017 0.000 1.134 145 D CA 0.276 54.198 54.000 -0.130 0.000 0.881 145 D CB 1.690 42.535 40.800 0.075 0.000 1.191 145 D HN 0.828 nan 8.370 nan 0.000 0.445 146 I N 4.243 124.819 120.570 0.010 0.000 2.185 146 I HA -0.337 3.833 4.170 -0.001 0.000 0.246 146 I C 2.033 178.153 176.117 0.004 0.000 1.088 146 I CA 1.466 62.740 61.300 -0.044 0.000 1.347 146 I CB -0.183 37.633 38.000 -0.308 0.000 1.041 146 I HN 0.575 nan 8.210 nan 0.000 0.415 147 N N -0.538 118.166 118.700 0.007 0.000 2.104 147 N HA -0.233 4.507 4.740 -0.001 0.000 0.190 147 N C 1.689 177.221 175.510 0.035 0.000 1.024 147 N CA 2.021 55.081 53.050 0.017 0.000 0.853 147 N CB -0.026 38.472 38.487 0.018 0.000 1.008 147 N HN 0.570 nan 8.380 nan 0.000 0.424 148 T N -2.172 112.410 114.554 0.046 0.000 3.035 148 T HA -0.003 4.346 4.350 -0.001 0.000 0.259 148 T C 0.787 175.507 174.700 0.034 0.000 1.078 148 T CA -0.288 61.829 62.100 0.028 0.000 1.132 148 T CB -0.517 68.360 68.868 0.015 0.000 0.900 148 T HN 0.189 nan 8.240 nan 0.000 0.480 149 F N 4.522 124.463 119.950 -0.016 0.000 2.628 149 F HA 0.316 4.843 4.527 -0.001 0.000 0.346 149 F C 0.637 176.438 175.800 0.000 0.000 1.188 149 F CA -0.320 57.684 58.000 0.006 0.000 1.376 149 F CB 0.459 39.532 39.000 0.123 0.000 1.104 149 F HN 0.339 nan 8.300 nan 0.000 0.616 150 R N 5.214 124.805 120.500 -1.516 0.000 2.907 150 R HA 0.272 4.611 4.340 -0.001 0.000 0.246 150 R C -2.058 173.563 176.300 -1.131 0.000 1.082 150 R CA -1.116 54.364 56.100 -1.034 0.000 1.003 150 R CB -0.025 30.021 30.300 -0.423 0.000 1.261 150 R HN 0.717 nan 8.270 nan 0.000 0.474 151 L N 2.640 123.428 121.223 -0.724 0.000 2.559 151 L HA 0.025 4.365 4.340 -0.001 0.000 0.282 151 L C 1.059 177.756 176.870 -0.289 0.000 1.232 151 L CA 0.404 54.986 54.840 -0.431 0.000 0.885 151 L CB 0.544 42.412 42.059 -0.318 0.000 1.131 151 L HN 0.897 nan 8.230 nan 0.000 0.498 152 S N 2.269 117.860 115.700 -0.181 0.000 2.614 152 S HA 0.312 4.781 4.470 -0.001 0.000 0.265 152 S C 1.093 175.660 174.600 -0.055 0.000 1.303 152 S CA -0.279 57.858 58.200 -0.106 0.000 1.000 152 S CB 1.615 64.787 63.200 -0.048 0.000 0.935 152 S HN 0.694 nan 8.310 nan 0.000 0.551 153 A N 0.830 123.630 122.820 -0.034 0.000 1.978 153 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 153 A C 1.771 179.376 177.584 0.035 0.000 1.170 153 A CA 2.109 54.143 52.037 -0.006 0.000 0.636 153 A CB -1.422 17.579 19.000 0.001 0.000 0.810 153 A HN 1.031 nan 8.150 nan 0.000 0.448 154 D N -0.320 120.120 120.400 0.067 0.000 2.097 154 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 154 D C 1.412 177.784 176.300 0.121 0.000 0.989 154 D CA 1.584 55.674 54.000 0.150 0.000 0.827 154 D CB -0.096 40.810 40.800 0.175 0.000 0.966 154 D HN 0.411 nan 8.370 nan 0.000 0.456 155 D N 0.102 120.565 120.400 0.104 0.000 2.092 155 D HA -0.158 4.482 4.640 -0.001 0.000 0.193 155 D C 2.376 178.731 176.300 0.091 0.000 0.994 155 D CA 0.892 54.975 54.000 0.139 0.000 0.828 155 D CB -0.333 40.549 40.800 0.138 0.000 0.963 155 D HN 0.388 nan 8.370 nan 0.000 0.450 156 I N 0.746 121.338 120.570 0.036 0.000 2.118 156 I HA -0.288 3.882 4.170 -0.001 0.000 0.241 156 I C 2.742 178.846 176.117 -0.021 0.000 1.070 156 I CA 1.100 62.417 61.300 0.028 0.000 1.327 156 I CB -0.268 37.729 38.000 -0.005 0.000 1.034 156 I HN -0.071 nan 8.210 nan 0.000 0.405 157 R N 1.023 121.492 120.500 -0.052 0.000 2.105 157 R HA -0.151 4.188 4.340 -0.001 0.000 0.239 157 R C 2.294 178.348 176.300 -0.409 0.000 1.135 157 R CA 1.734 57.776 56.100 -0.096 0.000 0.967 157 R CB -0.494 29.827 30.300 0.036 0.000 0.861 157 R HN 0.448 nan 8.270 nan 0.000 0.442 158 G N 0.590 108.938 108.800 -0.753 0.000 2.394 158 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.215 158 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.215 158 G C 1.277 175.805 174.900 -0.620 0.000 1.165 158 G CA 0.550 44.684 45.100 -1.610 0.000 0.784 158 G HN 0.323 nan 8.290 nan 0.000 0.535 159 I N 0.702 121.162 120.570 -0.183 0.000 2.315 159 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 159 I C 2.653 178.823 176.117 0.089 0.000 1.117 159 I CA 1.199 62.534 61.300 0.058 0.000 1.404 159 I CB -0.148 38.048 38.000 0.326 0.000 1.071 159 I HN 0.234 nan 8.210 nan 0.000 0.419 160 Q N -0.562 119.250 119.800 0.021 0.000 2.378 160 Q HA -0.063 4.276 4.340 -0.001 0.000 0.205 160 Q C 2.074 178.066 176.000 -0.014 0.000 0.954 160 Q CA 1.184 57.013 55.803 0.043 0.000 0.901 160 Q CB -0.206 28.551 28.738 0.031 0.000 0.981 160 Q HN 0.651 nan 8.270 nan 0.000 0.483 161 S N -0.290 115.353 115.700 -0.096 0.000 2.561 161 S HA 0.031 4.500 4.470 -0.001 0.000 0.225 161 S C 1.597 176.148 174.600 -0.082 0.000 0.977 161 S CA 0.417 58.583 58.200 -0.057 0.000 0.926 161 S CB 0.029 63.215 63.200 -0.024 0.000 0.769 161 S HN 0.292 nan 8.310 nan 0.000 0.533 162 L N -1.887 119.240 121.223 -0.159 0.000 2.577 162 L HA 0.361 4.701 4.340 -0.001 0.000 0.225 162 L C 1.276 177.818 176.870 -0.547 0.000 1.053 162 L CA 0.451 55.060 54.840 -0.386 0.000 0.866 162 L CB 0.104 41.829 42.059 -0.556 0.000 1.132 162 L HN 0.265 nan 8.230 nan 0.000 0.486 163 Y N -0.565 119.758 120.300 0.039 0.000 2.448 163 Y HA 0.441 4.990 4.550 -0.001 0.000 0.257 163 Y C 1.531 177.447 175.900 0.028 0.000 1.089 163 Y CA 0.069 58.203 58.100 0.057 0.000 1.245 163 Y CB 0.195 38.694 38.460 0.065 0.000 1.282 163 Y HN 0.127 nan 8.280 nan 0.000 0.529 164 G N 1.262 110.139 108.800 0.129 0.000 2.578 164 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.275 164 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.275 164 G C -0.593 174.346 174.900 0.066 0.000 1.271 164 G CA 0.656 45.801 45.100 0.075 0.000 0.941 164 G HN 0.434 nan 8.290 nan 0.000 0.564 165 D N 0.000 120.420 120.400 0.033 0.000 6.856 165 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 165 D CA 0.000 54.004 54.000 0.006 0.000 0.868 165 D CB 0.000 40.804 40.800 0.006 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683