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 1xx9_1_D DATA FIRST_RESID 4 DATA SEQUENCE VQPLEKIAPY PQAEKGMKRQ VIQLTPQEDE STLKVELLIG QTLEVDcNLH DATA SEQUENCE RLGGKLENKT LEGWGYDYYV FDKVSSPVST RMAcPDGKKE KKFVTAYLGD DATA SEQUENCE AGMLRYNSKL PIVVYTPDNV DVKYRVWKAE EKIDNAVVR 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.097 176.094 0.005 0.000 1.182 4 V CA 0.000 62.306 62.300 0.011 0.000 1.235 4 V CB 0.000 31.828 31.823 0.009 0.000 1.184 5 Q N 1.971 121.771 119.800 0.000 0.000 2.042 5 Q HA 0.267 4.608 4.340 0.001 0.000 0.194 5 Q C -1.452 174.542 176.000 -0.009 0.000 0.978 5 Q CA 1.158 56.957 55.803 -0.008 0.000 0.828 5 Q CB -1.674 27.058 28.738 -0.010 0.000 0.901 5 Q HN 0.654 nan 8.270 nan 0.000 0.461 6 P HA -0.160 nan 4.420 nan 0.000 0.258 6 P C 0.828 178.130 177.300 0.003 0.000 1.128 6 P CA 0.286 63.384 63.100 -0.005 0.000 0.760 6 P CB 0.335 32.036 31.700 0.002 0.000 0.715 7 L N 4.592 125.812 121.223 -0.005 0.000 2.013 7 L HA -0.208 4.133 4.340 0.001 0.000 0.212 7 L C 2.067 179.000 176.870 0.105 0.000 1.073 7 L CA 1.959 56.811 54.840 0.021 0.000 0.753 7 L CB -0.898 41.136 42.059 -0.041 0.000 0.890 7 L HN 0.383 nan 8.230 nan 0.000 0.432 8 E N -0.945 119.296 120.200 0.068 0.000 2.515 8 E HA -0.203 4.147 4.350 0.001 0.000 0.201 8 E C 1.793 178.385 176.600 -0.013 0.000 1.071 8 E CA 0.287 56.703 56.400 0.027 0.000 0.880 8 E CB -0.056 29.648 29.700 0.007 0.000 0.828 8 E HN 0.451 nan 8.360 nan 0.000 0.540 9 K N 0.296 120.703 120.400 0.012 0.000 2.365 9 K HA 0.034 4.354 4.320 0.001 0.000 0.197 9 K C 1.593 178.204 176.600 0.019 0.000 1.042 9 K CA 0.321 56.616 56.287 0.014 0.000 0.987 9 K CB 0.323 32.835 32.500 0.020 0.000 0.779 9 K HN 0.115 nan 8.250 nan 0.000 0.484 10 I N 0.195 120.775 120.570 0.016 0.000 2.494 10 I HA 0.032 4.203 4.170 0.001 0.000 0.250 10 I C 0.617 176.670 176.117 -0.106 0.000 1.112 10 I CA 0.096 61.414 61.300 0.030 0.000 1.438 10 I CB 0.486 38.532 38.000 0.076 0.000 1.111 10 I HN 0.022 nan 8.210 nan 0.000 0.431 11 A N 0.155 122.770 122.820 -0.342 0.000 2.566 11 A HA 0.461 4.782 4.320 0.001 0.000 0.290 11 A C -2.541 174.562 177.584 -0.802 0.000 1.071 11 A CA -0.672 50.791 52.037 -0.956 0.000 0.658 11 A CB 0.353 18.540 19.000 -1.354 0.000 1.285 11 A HN -0.122 nan 8.150 nan 0.000 0.427 12 P HA 0.201 nan 4.420 nan 0.000 0.226 12 P C -0.964 176.084 177.300 -0.420 0.000 1.783 12 P CA 0.280 63.108 63.100 -0.453 0.000 0.980 12 P CB -0.963 30.571 31.700 -0.277 0.000 1.967 13 Y N 3.209 123.374 120.300 -0.226 0.000 2.544 13 Y HA 0.085 4.635 4.550 0.001 0.000 0.330 13 Y C -0.902 174.921 175.900 -0.128 0.000 1.136 13 Y CA -2.103 55.880 58.100 -0.197 0.000 1.417 13 Y CB -0.653 37.722 38.460 -0.141 0.000 1.229 13 Y HN 0.291 nan 8.280 nan 0.000 0.532 14 P HA -0.069 nan 4.420 nan 0.000 0.269 14 P C -0.719 176.629 177.300 0.081 0.000 1.217 14 P CA -0.118 62.956 63.100 -0.043 0.000 0.783 14 P CB 0.828 32.420 31.700 -0.179 0.000 0.898 15 Q N 0.193 120.023 119.800 0.051 0.000 2.306 15 Q HA 0.419 4.760 4.340 0.001 0.000 0.241 15 Q C 0.226 176.303 176.000 0.129 0.000 0.948 15 Q CA -0.406 55.456 55.803 0.099 0.000 0.886 15 Q CB 0.629 29.396 28.738 0.049 0.000 1.227 15 Q HN 0.551 nan 8.270 nan 0.000 0.457 16 A N 2.360 125.304 122.820 0.208 0.000 2.477 16 A HA 0.132 4.453 4.320 0.001 0.000 0.246 16 A C 0.218 177.856 177.584 0.090 0.000 1.078 16 A CA -0.177 51.991 52.037 0.219 0.000 0.770 16 A CB 0.072 19.210 19.000 0.229 0.000 1.011 16 A HN 0.661 nan 8.150 nan 0.000 0.494 17 E N 1.096 121.326 120.200 0.051 0.000 2.421 17 E HA 0.148 4.499 4.350 0.001 0.000 0.253 17 E C 0.025 176.650 176.600 0.041 0.000 1.277 17 E CA -0.595 55.820 56.400 0.025 0.000 0.968 17 E CB 0.405 30.108 29.700 0.004 0.000 1.040 17 E HN 0.628 nan 8.360 nan 0.000 0.512 18 K N 0.106 120.523 120.400 0.028 0.000 2.451 18 K HA 0.034 4.355 4.320 0.001 0.000 0.280 18 K C 0.530 177.152 176.600 0.036 0.000 1.020 18 K CA 0.986 57.291 56.287 0.029 0.000 1.008 18 K CB -0.056 32.456 32.500 0.020 0.000 0.917 18 K HN 0.724 nan 8.250 nan 0.000 0.478 19 G N 3.207 112.031 108.800 0.040 0.000 2.157 19 G HA2 -0.258 3.702 3.960 0.001 0.000 0.248 19 G HA3 -0.258 3.702 3.960 0.001 0.000 0.248 19 G C -0.142 174.796 174.900 0.063 0.000 0.979 19 G CA 0.427 45.554 45.100 0.045 0.000 0.650 19 G HN 0.545 nan 8.290 nan 0.000 0.529 20 M N -0.654 118.992 119.600 0.077 0.000 2.658 20 M HA 0.630 5.110 4.480 0.001 0.000 0.295 20 M C -0.249 176.119 176.300 0.113 0.000 1.248 20 M CA -0.925 54.442 55.300 0.111 0.000 0.843 20 M CB 2.506 35.192 32.600 0.144 0.000 1.749 20 M HN 0.261 nan 8.290 nan 0.000 0.464 21 K N 0.447 120.920 120.400 0.122 0.000 2.477 21 K HA 0.700 5.021 4.320 0.001 0.000 0.255 21 K C -1.387 175.237 176.600 0.039 0.000 0.952 21 K CA -1.079 55.254 56.287 0.077 0.000 0.826 21 K CB 2.688 35.212 32.500 0.041 0.000 1.331 21 K HN 0.626 nan 8.250 nan 0.000 0.437 22 R N 1.681 122.148 120.500 -0.056 0.000 2.297 22 R HA 0.159 4.500 4.340 0.001 0.000 0.308 22 R C -0.873 175.282 176.300 -0.242 0.000 1.029 22 R CA -0.252 55.668 56.100 -0.301 0.000 0.929 22 R CB 1.081 31.195 30.300 -0.309 0.000 1.046 22 R HN 0.665 nan 8.270 nan 0.000 0.461 23 Q N 3.040 122.663 119.800 -0.294 0.000 2.330 23 Q HA 0.378 4.719 4.340 0.001 0.000 0.269 23 Q C -1.186 174.668 176.000 -0.242 0.000 1.022 23 Q CA -0.957 54.727 55.803 -0.199 0.000 0.796 23 Q CB 2.868 31.528 28.738 -0.129 0.000 1.271 23 Q HN 0.330 nan 8.270 nan 0.000 0.450 24 V N 3.732 123.520 119.914 -0.211 0.000 2.513 24 V HA 0.536 4.656 4.120 0.001 0.000 0.299 24 V C -0.263 175.692 176.094 -0.232 0.000 1.035 24 V CA -0.652 61.504 62.300 -0.239 0.000 0.889 24 V CB 1.774 33.463 31.823 -0.224 0.000 0.988 24 V HN 0.674 nan 8.190 nan 0.000 0.440 25 I N 3.684 124.074 120.570 -0.301 0.000 2.411 25 I HA 0.406 4.576 4.170 0.001 0.000 0.284 25 I C -0.638 175.268 176.117 -0.352 0.000 1.012 25 I CA -0.487 60.560 61.300 -0.421 0.000 1.119 25 I CB 1.850 39.451 38.000 -0.666 0.000 1.261 25 I HN 0.583 nan 8.210 nan 0.000 0.448 26 Q N 6.926 126.569 119.800 -0.261 0.000 2.425 26 Q HA 0.505 4.846 4.340 0.001 0.000 0.254 26 Q C -1.190 174.710 176.000 -0.167 0.000 1.032 26 Q CA -0.317 55.372 55.803 -0.191 0.000 0.798 26 Q CB 1.096 29.764 28.738 -0.117 0.000 1.210 26 Q HN 0.573 nan 8.270 nan 0.000 0.491 27 L N 1.943 123.027 121.223 -0.231 0.000 2.464 27 L HA 0.411 4.752 4.340 0.001 0.000 0.264 27 L C 0.717 177.569 176.870 -0.030 0.000 1.199 27 L CA -0.559 54.159 54.840 -0.203 0.000 0.818 27 L CB 0.639 42.331 42.059 -0.611 0.000 1.102 27 L HN 0.636 nan 8.230 nan 0.000 0.473 28 T N -0.664 113.956 114.554 0.109 0.000 2.909 28 T HA 0.399 4.750 4.350 0.001 0.000 0.289 28 T C -2.475 172.350 174.700 0.208 0.000 1.005 28 T CA -1.885 60.294 62.100 0.131 0.000 1.084 28 T CB 1.122 70.062 68.868 0.121 0.000 0.975 28 T HN 0.252 nan 8.240 nan 0.000 0.509 29 P HA 0.252 nan 4.420 nan 0.000 0.271 29 P C -0.502 176.854 177.300 0.093 0.000 1.216 29 P CA -0.225 62.952 63.100 0.127 0.000 0.776 29 P CB 0.452 32.195 31.700 0.072 0.000 0.881 30 Q N 1.628 121.463 119.800 0.058 0.000 2.421 30 Q HA 0.176 4.516 4.340 0.001 0.000 0.280 30 Q C 0.849 176.833 176.000 -0.028 0.000 1.085 30 Q CA -0.729 55.058 55.803 -0.027 0.000 0.807 30 Q CB 1.571 30.212 28.738 -0.162 0.000 1.405 30 Q HN 0.338 nan 8.270 nan 0.000 0.419 31 E N 0.922 121.102 120.200 -0.032 0.000 2.070 31 E HA -0.177 4.174 4.350 0.001 0.000 0.197 31 E C -0.001 176.584 176.600 -0.026 0.000 1.004 31 E CA 1.589 57.976 56.400 -0.022 0.000 0.805 31 E CB 0.264 29.951 29.700 -0.022 0.000 0.744 31 E HN 0.532 nan 8.360 nan 0.000 0.451 32 D N -0.228 120.142 120.400 -0.050 0.000 2.400 32 D HA 0.083 4.723 4.640 0.001 0.000 0.272 32 D C -0.130 176.122 176.300 -0.079 0.000 1.220 32 D CA -0.066 53.907 54.000 -0.044 0.000 0.897 32 D CB 0.272 41.051 40.800 -0.035 0.000 1.134 32 D HN -0.112 nan 8.370 nan 0.000 0.507 33 E N 0.419 120.577 120.200 -0.069 0.000 2.516 33 E HA -0.091 4.260 4.350 0.001 0.000 0.199 33 E C 1.560 178.148 176.600 -0.020 0.000 1.069 33 E CA 0.454 56.794 56.400 -0.099 0.000 0.876 33 E CB 0.205 29.929 29.700 0.040 0.000 0.843 33 E HN 0.479 nan 8.360 nan 0.000 0.530 34 S N 0.644 116.341 115.700 -0.005 0.000 2.428 34 S HA -0.105 4.366 4.470 0.001 0.000 0.230 34 S C 2.027 176.634 174.600 0.011 0.000 1.014 34 S CA 1.181 59.391 58.200 0.017 0.000 0.957 34 S CB -0.438 62.772 63.200 0.016 0.000 0.784 34 S HN 0.261 nan 8.310 nan 0.000 0.499 35 T N 0.014 114.559 114.554 -0.014 0.000 3.244 35 T HA 0.538 4.889 4.350 0.001 0.000 0.254 35 T C 0.114 174.807 174.700 -0.011 0.000 1.024 35 T CA -0.539 61.558 62.100 -0.006 0.000 0.920 35 T CB -0.575 68.286 68.868 -0.012 0.000 1.042 35 T HN 0.312 nan 8.240 nan 0.000 0.572 36 L N -0.043 121.168 121.223 -0.020 0.000 2.333 36 L HA 0.756 5.097 4.340 0.001 0.000 0.263 36 L C -0.356 176.602 176.870 0.147 0.000 1.014 36 L CA -1.258 53.578 54.840 -0.007 0.000 0.820 36 L CB 2.513 44.371 42.059 -0.335 0.000 1.352 36 L HN 0.021 nan 8.230 nan 0.000 0.421 37 K N 0.262 120.811 120.400 0.248 0.000 2.579 37 K HA 0.641 4.962 4.320 0.001 0.000 0.284 37 K C -1.864 174.909 176.600 0.289 0.000 0.990 37 K CA -0.696 55.727 56.287 0.227 0.000 0.880 37 K CB 3.012 35.573 32.500 0.103 0.000 1.488 37 K HN 0.177 nan 8.250 nan 0.000 0.425 38 V N 1.478 121.490 119.914 0.164 0.000 2.444 38 V HA 0.274 4.395 4.120 0.001 0.000 0.294 38 V C -0.613 175.523 176.094 0.071 0.000 1.022 38 V CA -0.694 61.699 62.300 0.154 0.000 0.850 38 V CB 1.490 33.320 31.823 0.012 0.000 0.992 38 V HN 0.707 nan 8.190 nan 0.000 0.426 39 E N 5.056 125.358 120.200 0.170 0.000 2.197 39 E HA 0.521 4.871 4.350 0.001 0.000 0.281 39 E C -1.283 175.369 176.600 0.087 0.000 0.995 39 E CA -0.614 55.829 56.400 0.071 0.000 0.808 39 E CB 1.275 31.092 29.700 0.195 0.000 1.093 39 E HN 0.611 nan 8.360 nan 0.000 0.394 40 L N 5.566 126.776 121.223 -0.023 0.000 2.289 40 L HA 0.344 4.684 4.340 0.001 0.000 0.285 40 L C -0.326 176.538 176.870 -0.010 0.000 1.049 40 L CA -0.675 54.144 54.840 -0.034 0.000 0.804 40 L CB 0.845 42.809 42.059 -0.159 0.000 1.195 40 L HN 0.490 nan 8.230 nan 0.000 0.428 41 L N 5.841 127.096 121.223 0.053 0.000 2.337 41 L HA 0.501 4.842 4.340 0.001 0.000 0.269 41 L C -0.453 176.500 176.870 0.138 0.000 1.018 41 L CA -0.247 54.660 54.840 0.113 0.000 0.876 41 L CB 1.199 43.382 42.059 0.207 0.000 1.236 41 L HN 0.535 nan 8.230 nan 0.000 0.436 42 I N 2.557 123.093 120.570 -0.058 0.000 2.312 42 I HA 0.667 4.838 4.170 0.001 0.000 0.290 42 I C 0.685 176.636 176.117 -0.276 0.000 1.008 42 I CA -0.076 61.097 61.300 -0.211 0.000 1.226 42 I CB 1.565 39.162 38.000 -0.673 0.000 1.371 42 I HN 0.666 nan 8.210 nan 0.000 0.468 43 G N 5.072 113.701 108.800 -0.284 0.000 2.650 43 G HA2 0.539 4.500 3.960 0.001 0.000 0.310 43 G HA3 0.539 4.500 3.960 0.001 0.000 0.310 43 G C -1.766 172.881 174.900 -0.422 0.000 1.270 43 G CA -0.454 44.244 45.100 -0.671 0.000 0.810 43 G HN 0.449 nan 8.290 nan 0.000 0.493 44 Q N -0.314 119.204 119.800 -0.471 0.000 2.305 44 Q HA 0.487 4.827 4.340 0.001 0.000 0.271 44 Q C -1.241 174.751 176.000 -0.013 0.000 1.046 44 Q CA -0.609 55.141 55.803 -0.088 0.000 0.798 44 Q CB 2.526 31.242 28.738 -0.037 0.000 1.286 44 Q HN 0.390 nan 8.270 nan 0.000 0.435 45 T N 3.839 118.512 114.554 0.199 0.000 2.743 45 T HA 0.338 4.689 4.350 0.001 0.000 0.290 45 T C -0.245 174.500 174.700 0.075 0.000 0.908 45 T CA 0.252 62.476 62.100 0.207 0.000 1.092 45 T CB -0.214 68.767 68.868 0.189 0.000 0.882 45 T HN 0.256 nan 8.240 nan 0.000 0.531 46 L N 2.606 123.847 121.223 0.030 0.000 2.279 46 L HA 0.632 4.973 4.340 0.001 0.000 0.262 46 L C 0.151 177.002 176.870 -0.032 0.000 1.019 46 L CA -1.167 53.662 54.840 -0.018 0.000 0.823 46 L CB 1.942 43.962 42.059 -0.064 0.000 1.358 46 L HN 0.375 nan 8.230 nan 0.000 0.432 47 E N 0.925 121.095 120.200 -0.051 0.000 2.114 47 E HA 0.525 4.876 4.350 0.001 0.000 0.266 47 E C -1.201 175.336 176.600 -0.105 0.000 0.896 47 E CA -0.451 55.917 56.400 -0.053 0.000 0.750 47 E CB 1.457 31.139 29.700 -0.030 0.000 1.121 47 E HN 0.396 nan 8.360 nan 0.000 0.413 48 V N 0.682 120.514 119.914 -0.136 0.000 3.167 48 V HA 0.630 4.750 4.120 0.001 0.000 0.310 48 V C -0.275 175.765 176.094 -0.091 0.000 1.207 48 V CA -1.033 61.126 62.300 -0.236 0.000 1.059 48 V CB 1.635 33.083 31.823 -0.625 0.000 1.079 48 V HN 0.685 nan 8.190 nan 0.000 0.446 49 D N 0.085 120.482 120.400 -0.006 0.000 2.376 49 D HA 0.106 4.747 4.640 0.001 0.000 0.268 49 D C 1.262 177.641 176.300 0.131 0.000 1.252 49 D CA 0.319 54.371 54.000 0.086 0.000 1.041 49 D CB 0.200 41.071 40.800 0.117 0.000 1.109 49 D HN 1.053 nan 8.370 nan 0.000 0.552 50 c N -1.545 117.116 118.600 0.101 0.000 2.522 50 c HA 0.160 4.731 4.570 0.001 0.000 0.271 50 c C 0.516 174.658 174.090 0.086 0.000 1.425 50 c CA -0.783 55.595 56.329 0.082 0.000 1.751 50 c CB -1.656 40.883 42.510 0.047 0.000 1.775 50 c HN 0.301 nan 8.230 nan 0.000 0.557 51 N N 1.192 119.957 118.700 0.108 0.000 2.381 51 N HA 0.334 5.075 4.740 0.001 0.000 0.254 51 N C -0.510 174.982 175.510 -0.030 0.000 1.264 51 N CA -0.080 52.962 53.050 -0.013 0.000 0.942 51 N CB 0.570 38.978 38.487 -0.132 0.000 1.190 51 N HN 0.439 nan 8.380 nan 0.000 0.495 52 L N 1.947 123.100 121.223 -0.117 0.000 2.319 52 L HA 0.195 4.536 4.340 0.001 0.000 0.280 52 L C -0.234 176.503 176.870 -0.222 0.000 1.099 52 L CA -0.125 54.675 54.840 -0.067 0.000 0.828 52 L CB 0.060 42.091 42.059 -0.047 0.000 1.150 52 L HN 0.371 nan 8.230 nan 0.000 0.442 53 H N 2.581 121.654 119.070 0.005 0.000 2.524 53 H HA 0.630 5.187 4.556 0.001 0.000 0.353 53 H C -0.657 174.672 175.328 0.002 0.000 1.136 53 H CA -0.702 55.347 56.048 0.002 0.000 1.193 53 H CB 1.803 31.564 29.762 -0.001 0.000 1.558 53 H HN 0.417 nan 8.280 nan 0.000 0.515 54 R N 2.943 123.501 120.500 0.097 0.000 2.533 54 R HA 0.325 4.665 4.340 0.001 0.000 0.288 54 R C -1.557 174.785 176.300 0.070 0.000 1.039 54 R CA -1.089 55.054 56.100 0.072 0.000 0.909 54 R CB 1.376 31.708 30.300 0.054 0.000 1.195 54 R HN 0.511 nan 8.270 nan 0.000 0.438 55 L N 3.268 124.530 121.223 0.065 0.000 2.426 55 L HA 0.467 4.807 4.340 0.001 0.000 0.271 55 L C 0.194 177.122 176.870 0.097 0.000 1.169 55 L CA 0.578 55.463 54.840 0.075 0.000 0.836 55 L CB 1.264 43.370 42.059 0.077 0.000 1.112 55 L HN 0.767 nan 8.230 nan 0.000 0.465 56 G N 2.323 111.159 108.800 0.060 0.000 2.444 56 G HA2 0.584 4.545 3.960 0.001 0.000 0.268 56 G HA3 0.584 4.545 3.960 0.001 0.000 0.268 56 G C -0.283 174.596 174.900 -0.034 0.000 1.203 56 G CA 0.114 45.228 45.100 0.024 0.000 0.835 56 G HN 1.219 nan 8.290 nan 0.000 0.543 57 G N 0.280 109.032 108.800 -0.079 0.000 2.337 57 G HA2 0.424 4.385 3.960 0.001 0.000 0.310 57 G HA3 0.424 4.385 3.960 0.001 0.000 0.310 57 G C -1.562 173.281 174.900 -0.095 0.000 1.534 57 G CA -0.920 43.975 45.100 -0.341 0.000 0.982 57 G HN 0.650 nan 8.290 nan 0.000 0.672 58 K N -0.318 119.981 120.400 -0.169 0.000 2.502 58 K HA 0.596 4.916 4.320 0.001 0.000 0.257 58 K C -1.336 175.379 176.600 0.192 0.000 0.938 58 K CA -0.971 55.367 56.287 0.084 0.000 0.819 58 K CB 2.596 35.117 32.500 0.034 0.000 1.333 58 K HN 0.522 nan 8.250 nan 0.000 0.434 59 L N 3.162 124.533 121.223 0.248 0.000 2.260 59 L HA 0.228 4.569 4.340 0.001 0.000 0.289 59 L C -0.253 176.735 176.870 0.197 0.000 1.057 59 L CA 0.264 55.268 54.840 0.272 0.000 0.811 59 L CB 0.459 42.639 42.059 0.203 0.000 1.184 59 L HN 0.357 nan 8.230 nan 0.000 0.429 60 E N 3.849 124.155 120.200 0.177 0.000 2.174 60 E HA 0.218 4.568 4.350 0.001 0.000 0.282 60 E C -0.632 175.974 176.600 0.009 0.000 0.992 60 E CA -0.549 55.897 56.400 0.077 0.000 0.803 60 E CB 1.206 30.926 29.700 0.034 0.000 1.090 60 E HN 0.412 nan 8.360 nan 0.000 0.396 61 N N 2.850 121.511 118.700 -0.064 0.000 2.472 61 N HA 0.125 4.865 4.740 0.001 0.000 0.277 61 N C -0.755 174.550 175.510 -0.341 0.000 1.081 61 N CA 0.160 53.049 53.050 -0.268 0.000 0.973 61 N CB 0.714 39.116 38.487 -0.142 0.000 1.105 61 N HN 0.299 nan 8.380 nan 0.000 0.470 62 K N 1.168 121.220 120.400 -0.580 0.000 2.482 62 K HA 0.441 4.762 4.320 0.001 0.000 0.257 62 K C -0.959 175.350 176.600 -0.485 0.000 0.969 62 K CA -0.747 55.200 56.287 -0.568 0.000 0.842 62 K CB 1.866 33.876 32.500 -0.816 0.000 1.359 62 K HN 0.320 nan 8.250 nan 0.000 0.441 63 T N 1.651 116.085 114.554 -0.201 0.000 2.807 63 T HA 0.245 4.596 4.350 0.001 0.000 0.279 63 T C -0.906 173.909 174.700 0.192 0.000 0.993 63 T CA -0.673 61.435 62.100 0.013 0.000 0.970 63 T CB 0.934 69.815 68.868 0.022 0.000 0.950 63 T HN 0.288 nan 8.240 nan 0.000 0.441 64 L N 3.973 125.380 121.223 0.306 0.000 2.407 64 L HA 0.269 4.609 4.340 0.001 0.000 0.282 64 L C 0.705 177.704 176.870 0.216 0.000 1.110 64 L CA -0.149 54.856 54.840 0.274 0.000 0.863 64 L CB -0.213 41.931 42.059 0.141 0.000 1.207 64 L HN 0.669 nan 8.230 nan 0.000 0.454 65 E N 4.530 124.836 120.200 0.177 0.000 2.708 65 E HA 0.079 4.430 4.350 0.001 0.000 0.260 65 E C 1.177 177.886 176.600 0.180 0.000 0.937 65 E CA 0.984 57.467 56.400 0.138 0.000 0.953 65 E CB 0.172 29.930 29.700 0.096 0.000 0.915 65 E HN 0.996 nan 8.360 nan 0.000 0.487 66 G N 3.364 112.191 108.800 0.045 0.000 2.168 66 G HA2 -0.271 3.689 3.960 0.001 0.000 0.263 66 G HA3 -0.271 3.689 3.960 0.001 0.000 0.263 66 G C 0.164 174.857 174.900 -0.344 0.000 0.977 66 G CA 0.630 45.657 45.100 -0.122 0.000 0.659 66 G HN 0.716 nan 8.290 nan 0.000 0.533 67 W N -1.579 119.594 121.300 -0.213 0.000 3.638 67 W HA 0.442 5.102 4.660 0.001 0.000 0.226 67 W C 1.886 178.147 176.519 -0.431 0.000 1.065 67 W CA 0.958 58.049 57.345 -0.424 0.000 1.751 67 W CB 0.030 29.128 29.460 -0.604 0.000 0.873 67 W HN 1.146 nan 8.180 nan 0.000 0.786 68 G N -0.364 108.451 108.800 0.025 0.000 2.131 68 G HA2 -0.251 3.710 3.960 0.001 0.000 0.223 68 G HA3 -0.251 3.710 3.960 0.001 0.000 0.223 68 G C -0.510 174.560 174.900 0.284 0.000 0.990 68 G CA -0.233 44.918 45.100 0.086 0.000 0.671 68 G HN 0.056 nan 8.290 nan 0.000 0.521 69 Y N 1.022 121.445 120.300 0.205 0.000 2.376 69 Y HA 0.613 5.164 4.550 0.001 0.000 0.325 69 Y C 0.482 176.503 175.900 0.202 0.000 1.199 69 Y CA -1.965 56.255 58.100 0.199 0.000 1.206 69 Y CB 1.058 39.625 38.460 0.179 0.000 1.229 69 Y HN 0.076 nan 8.280 nan 0.000 0.480 70 D N 1.409 122.014 120.400 0.342 0.000 2.252 70 D HA 0.392 5.032 4.640 0.001 0.000 0.245 70 D C -1.122 175.291 176.300 0.187 0.000 1.009 70 D CA -0.099 53.974 54.000 0.121 0.000 0.870 70 D CB 1.931 42.706 40.800 -0.042 0.000 1.251 70 D HN 0.512 nan 8.370 nan 0.000 0.460 71 Y N -1.263 118.974 120.300 -0.105 0.000 2.552 71 Y HA 0.579 5.129 4.550 0.001 0.000 0.337 71 Y C -1.812 173.980 175.900 -0.180 0.000 1.094 71 Y CA -1.277 56.819 58.100 -0.006 0.000 1.028 71 Y CB 0.520 39.119 38.460 0.231 0.000 1.321 71 Y HN 0.183 nan 8.280 nan 0.000 0.456 72 Y N 1.291 121.702 120.300 0.185 0.000 2.453 72 Y HA 0.734 5.284 4.550 0.001 0.000 0.326 72 Y C -0.568 175.515 175.900 0.306 0.000 1.186 72 Y CA -1.614 56.559 58.100 0.121 0.000 1.200 72 Y CB 2.014 40.514 38.460 0.068 0.000 1.247 72 Y HN 0.536 nan 8.280 nan 0.000 0.482 73 V N 2.929 123.062 119.914 0.365 0.000 2.445 73 V HA 0.137 4.257 4.120 0.001 0.000 0.283 73 V C -0.982 175.314 176.094 0.336 0.000 1.014 73 V CA -0.900 61.616 62.300 0.361 0.000 0.852 73 V CB 0.894 32.852 31.823 0.225 0.000 1.021 73 V HN 0.547 nan 8.190 nan 0.000 0.435 74 F N 4.312 124.362 119.950 0.167 0.000 2.538 74 F HA 0.360 4.887 4.527 0.001 0.000 0.382 74 F C 0.344 176.195 175.800 0.086 0.000 1.069 74 F CA 0.168 58.232 58.000 0.107 0.000 1.138 74 F CB 0.110 39.163 39.000 0.089 0.000 1.068 74 F HN 0.510 nan 8.300 nan 0.000 0.556 75 D N 4.007 124.295 120.400 -0.187 0.000 2.374 75 D HA 0.340 4.981 4.640 0.001 0.000 0.239 75 D C -0.301 175.794 176.300 -0.343 0.000 0.991 75 D CA -0.264 53.610 54.000 -0.210 0.000 0.960 75 D CB 1.256 42.017 40.800 -0.065 0.000 1.284 75 D HN 0.270 nan 8.370 nan 0.000 0.512 76 K N 0.000 120.271 120.400 -0.216 0.000 3.117 76 K HA -0.087 4.234 4.320 0.001 0.000 0.269 76 K C -0.839 175.622 176.600 -0.233 0.000 1.098 76 K CA 0.197 56.376 56.287 -0.179 0.000 0.785 76 K CB -1.966 30.457 32.500 -0.129 0.000 1.242 76 K HN 0.280 nan 8.250 nan 0.000 0.491 77 V N 1.621 121.361 119.914 -0.290 0.000 2.529 77 V HA 0.111 4.232 4.120 0.001 0.000 0.292 77 V C 0.989 177.023 176.094 -0.100 0.000 1.028 77 V CA 0.279 62.431 62.300 -0.246 0.000 1.074 77 V CB 1.165 32.873 31.823 -0.192 0.000 0.958 77 V HN 0.445 nan 8.190 nan 0.000 0.481 78 S N 2.625 118.288 115.700 -0.061 0.000 2.569 78 S HA 0.565 5.036 4.470 0.001 0.000 0.280 78 S C -0.378 174.224 174.600 0.003 0.000 1.111 78 S CA -0.860 57.326 58.200 -0.024 0.000 0.887 78 S CB 1.585 64.770 63.200 -0.024 0.000 1.095 78 S HN 0.586 nan 8.310 nan 0.000 0.476 79 S N 2.923 118.630 115.700 0.011 0.000 2.571 79 S HA 0.124 4.595 4.470 0.001 0.000 0.298 79 S C -2.205 172.416 174.600 0.034 0.000 1.280 79 S CA -0.120 58.094 58.200 0.023 0.000 1.052 79 S CB -0.670 62.544 63.200 0.022 0.000 0.799 79 S HN 0.575 nan 8.310 nan 0.000 0.501 80 P HA 0.113 nan 4.420 nan 0.000 0.266 80 P C -0.332 177.016 177.300 0.081 0.000 1.195 80 P CA -0.357 62.788 63.100 0.076 0.000 0.768 80 P CB 0.290 32.052 31.700 0.103 0.000 0.838 81 V N 0.323 120.269 119.914 0.053 0.000 2.973 81 V HA 0.866 4.987 4.120 0.001 0.000 0.314 81 V C -0.143 175.920 176.094 -0.051 0.000 1.066 81 V CA -0.642 61.664 62.300 0.009 0.000 1.021 81 V CB 1.616 33.434 31.823 -0.009 0.000 1.076 81 V HN 0.673 nan 8.190 nan 0.000 0.462 82 S N 0.407 116.031 115.700 -0.126 0.000 2.541 82 S HA 0.637 5.108 4.470 0.001 0.000 0.271 82 S C -0.233 174.241 174.600 -0.211 0.000 1.133 82 S CA -0.129 57.873 58.200 -0.330 0.000 0.876 82 S CB 1.246 64.140 63.200 -0.510 0.000 1.105 82 S HN 1.605 nan 8.310 nan 0.000 0.470 83 T N 0.053 114.475 114.554 -0.221 0.000 2.701 83 T HA 0.437 4.787 4.350 0.001 0.000 0.303 83 T C 0.220 174.859 174.700 -0.102 0.000 1.030 83 T CA -0.637 61.387 62.100 -0.125 0.000 1.010 83 T CB 0.056 68.864 68.868 -0.101 0.000 1.007 83 T HN 0.774 nan 8.240 nan 0.000 0.532 84 R N 0.704 121.167 120.500 -0.061 0.000 2.989 84 R HA 0.322 4.662 4.340 0.001 0.000 0.340 84 R C 0.078 176.363 176.300 -0.025 0.000 1.205 84 R CA -0.301 55.775 56.100 -0.040 0.000 1.235 84 R CB 0.074 30.356 30.300 -0.031 0.000 1.394 84 R HN 0.739 nan 8.270 nan 0.000 0.598 85 M N -1.322 118.264 119.600 -0.023 0.000 2.573 85 M HA 0.727 5.208 4.480 0.001 0.000 0.309 85 M C -0.374 175.924 176.300 -0.003 0.000 1.202 85 M CA -0.755 54.537 55.300 -0.012 0.000 0.975 85 M CB 1.559 34.152 32.600 -0.011 0.000 1.600 85 M HN 0.017 nan 8.290 nan 0.000 0.479 86 A N 1.572 124.392 122.820 0.001 0.000 2.331 86 A HA 0.591 4.911 4.320 0.001 0.000 0.283 86 A C -0.499 177.091 177.584 0.010 0.000 1.142 86 A CA -0.674 51.367 52.037 0.006 0.000 0.812 86 A CB 0.100 19.103 19.000 0.005 0.000 1.074 86 A HN 0.972 nan 8.150 nan 0.000 0.497 87 c N 2.859 121.468 118.600 0.016 0.000 2.351 87 c HA 0.504 5.075 4.570 0.001 0.000 0.359 87 c C -0.403 173.696 174.090 0.015 0.000 1.193 87 c CA -0.552 55.788 56.329 0.018 0.000 2.270 87 c CB 0.749 43.276 42.510 0.028 0.000 2.369 87 c HN 0.852 nan 8.230 nan 0.000 0.553 88 P HA -0.041 nan 4.420 nan 0.000 0.221 88 P C -0.138 177.168 177.300 0.011 0.000 1.145 88 P CA 1.741 64.847 63.100 0.011 0.000 0.795 88 P CB -0.002 31.704 31.700 0.011 0.000 0.775 89 D N -3.178 117.230 120.400 0.014 0.000 2.855 89 D HA 0.021 4.662 4.640 0.001 0.000 0.247 89 D C -0.500 175.809 176.300 0.015 0.000 1.066 89 D CA -0.573 53.435 54.000 0.013 0.000 0.758 89 D CB 0.018 40.824 40.800 0.010 0.000 2.338 89 D HN -0.050 nan 8.370 nan 0.000 0.460 90 G N 1.747 110.556 108.800 0.015 0.000 2.526 90 G HA2 0.116 4.076 3.960 0.001 0.000 0.293 90 G HA3 0.116 4.076 3.960 0.001 0.000 0.293 90 G C 0.595 175.501 174.900 0.011 0.000 0.882 90 G CA -0.121 44.988 45.100 0.016 0.000 1.656 90 G HN 0.426 nan 8.290 nan 0.000 0.474 91 K N 1.223 121.630 120.400 0.011 0.000 2.425 91 K HA 0.093 4.413 4.320 0.001 0.000 0.201 91 K C 0.641 177.244 176.600 0.004 0.000 1.128 91 K CA -0.011 56.280 56.287 0.007 0.000 1.000 91 K CB 0.176 32.681 32.500 0.008 0.000 0.961 91 K HN 0.620 nan 8.250 nan 0.000 0.555 92 K N 0.983 121.385 120.400 0.004 0.000 5.226 92 K HA -0.222 4.099 4.320 0.001 0.000 0.572 92 K C -0.585 176.011 176.600 -0.006 0.000 2.579 92 K CA 1.036 57.319 56.287 -0.007 0.000 2.030 92 K CB -0.356 32.135 32.500 -0.015 0.000 2.527 92 K HN 0.303 nan 8.250 nan 0.000 0.150 93 E N 1.425 121.617 120.200 -0.014 0.000 2.291 93 E HA 0.186 4.536 4.350 0.001 0.000 0.276 93 E C -1.537 175.059 176.600 -0.007 0.000 0.896 93 E CA -0.763 55.635 56.400 -0.004 0.000 0.774 93 E CB 1.528 31.233 29.700 0.007 0.000 1.227 93 E HN 0.359 nan 8.360 nan 0.000 0.413 94 K N 3.562 123.963 120.400 0.002 0.000 2.382 94 K HA 0.101 4.421 4.320 0.001 0.000 0.286 94 K C -0.819 175.799 176.600 0.029 0.000 1.062 94 K CA 0.244 56.538 56.287 0.011 0.000 1.000 94 K CB 0.387 32.895 32.500 0.013 0.000 0.954 94 K HN 0.253 nan 8.250 nan 0.000 0.470 95 K N 3.853 124.277 120.400 0.041 0.000 2.556 95 K HA 0.262 4.582 4.320 0.001 0.000 0.274 95 K C -1.887 174.796 176.600 0.139 0.000 0.966 95 K CA -0.811 55.526 56.287 0.083 0.000 0.865 95 K CB 0.678 33.214 32.500 0.061 0.000 1.444 95 K HN 0.290 nan 8.250 nan 0.000 0.433 96 F N 3.523 123.473 119.950 -0.001 0.000 2.439 96 F HA 0.332 4.859 4.527 0.001 0.000 0.356 96 F C -0.574 175.239 175.800 0.021 0.000 1.161 96 F CA -0.507 57.495 58.000 0.004 0.000 1.151 96 F CB 0.204 39.203 39.000 -0.002 0.000 1.222 96 F HN 0.132 nan 8.300 nan 0.000 0.558 97 V N 6.113 125.856 119.914 -0.285 0.000 2.389 97 V HA 0.217 4.337 4.120 0.001 0.000 0.264 97 V C 0.493 176.336 176.094 -0.418 0.000 1.049 97 V CA -0.232 61.931 62.300 -0.229 0.000 0.932 97 V CB 0.597 32.357 31.823 -0.106 0.000 1.011 97 V HN 0.824 nan 8.190 nan 0.000 0.475 98 T N 2.768 117.150 114.554 -0.287 0.000 2.936 98 T HA 0.840 5.191 4.350 0.001 0.000 0.282 98 T C -0.051 174.623 174.700 -0.043 0.000 1.003 98 T CA -0.493 61.457 62.100 -0.250 0.000 1.005 98 T CB 1.962 70.748 68.868 -0.137 0.000 1.097 98 T HN 0.828 nan 8.240 nan 0.000 0.532 99 A N 0.517 123.346 122.820 0.015 0.000 2.312 99 A HA 0.576 4.897 4.320 0.001 0.000 0.328 99 A C -1.044 176.628 177.584 0.148 0.000 1.158 99 A CA -0.823 51.307 52.037 0.155 0.000 0.821 99 A CB 0.336 19.559 19.000 0.372 0.000 1.170 99 A HN 0.871 nan 8.150 nan 0.000 0.490 100 Y N 2.992 123.336 120.300 0.073 0.000 2.486 100 Y HA 0.325 4.876 4.550 0.001 0.000 0.348 100 Y C 0.619 176.561 175.900 0.070 0.000 1.000 100 Y CA -0.241 57.892 58.100 0.054 0.000 1.253 100 Y CB 0.436 38.919 38.460 0.038 0.000 1.140 100 Y HN 0.569 nan 8.280 nan 0.000 0.526 101 L N 5.186 126.185 121.223 -0.373 0.000 2.375 101 L HA 0.223 4.563 4.340 0.001 0.000 0.215 101 L C 1.525 178.203 176.870 -0.320 0.000 1.108 101 L CA 0.543 55.247 54.840 -0.227 0.000 0.830 101 L CB -0.814 41.145 42.059 -0.168 0.000 0.959 101 L HN 0.988 nan 8.230 nan 0.000 0.457 102 G N 0.694 109.045 108.800 -0.748 0.000 2.598 102 G HA2 -0.297 3.664 3.960 0.001 0.000 0.244 102 G HA3 -0.297 3.664 3.960 0.001 0.000 0.244 102 G C 0.189 174.956 174.900 -0.223 0.000 1.302 102 G CA 0.049 44.911 45.100 -0.397 0.000 0.903 102 G HN 0.181 nan 8.290 nan 0.000 0.575 103 D N 0.288 120.632 120.400 -0.093 0.000 2.158 103 D HA -0.075 4.565 4.640 0.001 0.000 0.197 103 D C 2.696 178.944 176.300 -0.086 0.000 0.995 103 D CA 2.075 56.025 54.000 -0.083 0.000 0.846 103 D CB -0.602 40.177 40.800 -0.035 0.000 0.941 103 D HN 0.963 nan 8.370 nan 0.000 0.456 104 A N 0.741 123.526 122.820 -0.059 0.000 2.225 104 A HA 0.028 4.348 4.320 0.001 0.000 0.215 104 A C 2.209 179.746 177.584 -0.079 0.000 1.164 104 A CA 1.482 53.502 52.037 -0.028 0.000 0.710 104 A CB -0.650 18.362 19.000 0.021 0.000 0.780 104 A HN 0.295 nan 8.150 nan 0.000 0.473 105 G N -1.918 106.797 108.800 -0.142 0.000 2.880 105 G HA2 0.260 4.220 3.960 0.001 0.000 0.209 105 G HA3 0.260 4.220 3.960 0.001 0.000 0.209 105 G C 0.536 175.326 174.900 -0.184 0.000 1.157 105 G CA -0.092 44.901 45.100 -0.179 0.000 0.779 105 G HN 0.342 nan 8.290 nan 0.000 0.539 106 M N 1.298 120.793 119.600 -0.175 0.000 2.149 106 M HA 0.504 4.984 4.480 0.001 0.000 0.342 106 M C -0.857 175.375 176.300 -0.114 0.000 1.068 106 M CA -0.141 55.052 55.300 -0.179 0.000 0.991 106 M CB 1.515 33.969 32.600 -0.243 0.000 1.596 106 M HN -0.104 nan 8.290 nan 0.000 0.439 107 L N 1.720 122.889 121.223 -0.090 0.000 2.301 107 L HA 0.651 4.991 4.340 0.001 0.000 0.264 107 L C 0.316 177.191 176.870 0.009 0.000 1.016 107 L CA -1.273 53.544 54.840 -0.040 0.000 0.821 107 L CB 1.512 43.527 42.059 -0.072 0.000 1.346 107 L HN 0.595 nan 8.230 nan 0.000 0.429 108 R N -0.181 120.342 120.500 0.038 0.000 2.734 108 R HA 0.101 4.442 4.340 0.001 0.000 0.266 108 R C -1.166 175.196 176.300 0.103 0.000 1.044 108 R CA -0.143 56.004 56.100 0.077 0.000 1.128 108 R CB 0.309 30.653 30.300 0.074 0.000 1.010 108 R HN 0.399 nan 8.270 nan 0.000 0.461 109 Y N 2.305 122.616 120.300 0.019 0.000 2.367 109 Y HA 0.196 4.746 4.550 0.001 0.000 0.342 109 Y C -0.754 175.154 175.900 0.013 0.000 0.979 109 Y CA -0.854 57.257 58.100 0.018 0.000 1.161 109 Y CB 0.602 39.083 38.460 0.034 0.000 1.155 109 Y HN 0.473 nan 8.280 nan 0.000 0.503 110 N N 2.926 121.643 118.700 0.028 0.000 2.607 110 N HA 0.093 4.834 4.740 0.001 0.000 0.271 110 N C -0.046 175.440 175.510 -0.040 0.000 1.142 110 N CA 0.128 53.217 53.050 0.065 0.000 0.810 110 N CB 0.934 39.443 38.487 0.036 0.000 1.306 110 N HN 0.529 nan 8.380 nan 0.000 0.536 111 S N 2.222 117.947 115.700 0.042 0.000 2.507 111 S HA -0.070 4.400 4.470 0.001 0.000 0.235 111 S C 1.331 175.922 174.600 -0.015 0.000 0.988 111 S CA 0.603 58.797 58.200 -0.011 0.000 0.944 111 S CB -0.098 63.169 63.200 0.110 0.000 0.762 111 S HN 0.528 nan 8.310 nan 0.000 0.526 112 K N 0.333 120.736 120.400 0.004 0.000 2.211 112 K HA 0.162 4.483 4.320 0.001 0.000 0.203 112 K C 0.265 176.834 176.600 -0.052 0.000 1.050 112 K CA 0.677 56.961 56.287 -0.005 0.000 0.945 112 K CB -0.192 32.319 32.500 0.018 0.000 0.732 112 K HN 0.404 nan 8.250 nan 0.000 0.451 113 L N 0.696 121.866 121.223 -0.089 0.000 2.371 113 L HA 0.396 4.737 4.340 0.001 0.000 0.262 113 L C -2.521 174.259 176.870 -0.150 0.000 1.006 113 L CA -2.430 52.319 54.840 -0.151 0.000 0.818 113 L CB 2.318 44.245 42.059 -0.221 0.000 1.354 113 L HN -0.130 nan 8.230 nan 0.000 0.415 114 P HA 0.339 nan 4.420 nan 0.000 0.284 114 P C -1.012 176.166 177.300 -0.205 0.000 1.258 114 P CA -0.376 62.603 63.100 -0.202 0.000 0.824 114 P CB 1.478 33.044 31.700 -0.224 0.000 1.038 115 I N 1.915 122.352 120.570 -0.221 0.000 2.325 115 I HA 0.203 4.374 4.170 0.001 0.000 0.291 115 I C 0.032 176.031 176.117 -0.196 0.000 1.019 115 I CA -0.708 60.499 61.300 -0.154 0.000 1.302 115 I CB 1.231 39.094 38.000 -0.229 0.000 1.401 115 I HN -0.003 nan 8.210 nan 0.000 0.485 116 V N 7.603 127.444 119.914 -0.122 0.000 2.409 116 V HA 0.431 4.551 4.120 0.001 0.000 0.291 116 V C -0.131 175.949 176.094 -0.024 0.000 1.020 116 V CA -0.642 61.519 62.300 -0.231 0.000 0.848 116 V CB 1.892 33.435 31.823 -0.467 0.000 0.990 116 V HN 0.388 nan 8.190 nan 0.000 0.430 117 V N 5.220 125.042 119.914 -0.155 0.000 2.531 117 V HA 0.486 4.607 4.120 0.001 0.000 0.301 117 V C -1.145 174.866 176.094 -0.138 0.000 1.034 117 V CA -0.839 61.455 62.300 -0.010 0.000 0.865 117 V CB 1.763 33.565 31.823 -0.035 0.000 0.995 117 V HN 0.734 nan 8.190 nan 0.000 0.424 118 Y N 2.834 123.236 120.300 0.169 0.000 2.330 118 Y HA 0.670 5.220 4.550 0.001 0.000 0.336 118 Y C 0.813 176.819 175.900 0.177 0.000 1.036 118 Y CA -0.320 57.866 58.100 0.145 0.000 1.125 118 Y CB 2.041 40.599 38.460 0.162 0.000 1.194 118 Y HN 0.788 nan 8.280 nan 0.000 0.469 119 T N 0.855 115.570 114.554 0.268 0.000 2.841 119 T HA 0.586 4.936 4.350 0.001 0.000 0.296 119 T C -3.117 171.711 174.700 0.214 0.000 1.166 119 T CA -2.851 59.416 62.100 0.279 0.000 1.007 119 T CB 2.078 71.071 68.868 0.208 0.000 1.253 119 T HN 0.100 nan 8.240 nan 0.000 0.511 120 P HA 0.206 nan 4.420 nan 0.000 0.270 120 P C 0.491 177.860 177.300 0.115 0.000 1.223 120 P CA -0.180 63.004 63.100 0.140 0.000 0.785 120 P CB 0.348 32.125 31.700 0.129 0.000 0.923 121 D N 1.116 121.567 120.400 0.086 0.000 2.172 121 D HA -0.175 4.465 4.640 0.001 0.000 0.196 121 D C 1.010 177.350 176.300 0.066 0.000 0.999 121 D CA 1.548 55.589 54.000 0.068 0.000 0.856 121 D CB -0.441 40.391 40.800 0.053 0.000 0.934 121 D HN 0.514 nan 8.370 nan 0.000 0.453 122 N N 0.321 119.064 118.700 0.072 0.000 2.295 122 N HA -0.002 4.738 4.740 0.001 0.000 0.221 122 N C -0.608 174.954 175.510 0.086 0.000 1.129 122 N CA -0.063 53.029 53.050 0.069 0.000 0.836 122 N CB 0.501 39.023 38.487 0.057 0.000 1.040 122 N HN -0.090 nan 8.380 nan 0.000 0.494 123 V N 1.091 121.067 119.914 0.104 0.000 2.409 123 V HA 0.240 4.361 4.120 0.001 0.000 0.291 123 V C -0.712 175.438 176.094 0.092 0.000 1.020 123 V CA -0.882 61.485 62.300 0.112 0.000 0.848 123 V CB 1.736 33.668 31.823 0.181 0.000 0.990 123 V HN 0.123 nan 8.190 nan 0.000 0.430 124 D N 3.283 123.761 120.400 0.130 0.000 2.225 124 D HA 0.495 5.136 4.640 0.001 0.000 0.249 124 D C -0.479 175.909 176.300 0.147 0.000 1.052 124 D CA -0.153 53.936 54.000 0.150 0.000 0.909 124 D CB 2.501 43.434 40.800 0.221 0.000 1.186 124 D HN 0.234 nan 8.370 nan 0.000 0.431 125 V N 2.214 122.171 119.914 0.071 0.000 2.409 125 V HA 0.322 4.443 4.120 0.001 0.000 0.291 125 V C 0.243 176.377 176.094 0.065 0.000 1.020 125 V CA -0.620 61.703 62.300 0.038 0.000 0.848 125 V CB 1.547 33.350 31.823 -0.035 0.000 0.990 125 V HN 0.337 nan 8.190 nan 0.000 0.430 126 K N 3.696 124.147 120.400 0.086 0.000 2.346 126 K HA 0.832 5.152 4.320 0.001 0.000 0.238 126 K C -1.575 175.128 176.600 0.172 0.000 1.039 126 K CA -0.852 55.461 56.287 0.043 0.000 0.861 126 K CB 2.608 35.015 32.500 -0.155 0.000 1.278 126 K HN 0.706 nan 8.250 nan 0.000 0.460 127 Y N -1.789 118.477 120.300 -0.057 0.000 2.581 127 Y HA 0.575 5.125 4.550 0.001 0.000 0.337 127 Y C -1.347 174.554 175.900 0.001 0.000 1.108 127 Y CA -1.246 56.838 58.100 -0.027 0.000 1.033 127 Y CB 1.350 39.778 38.460 -0.054 0.000 1.318 127 Y HN 0.493 nan 8.280 nan 0.000 0.459 128 R N 2.058 122.643 120.500 0.142 0.000 2.686 128 R HA 0.820 5.161 4.340 0.001 0.000 0.283 128 R C -2.090 174.355 176.300 0.242 0.000 0.978 128 R CA -0.912 55.234 56.100 0.077 0.000 0.897 128 R CB 2.417 32.754 30.300 0.062 0.000 1.192 128 R HN 0.747 nan 8.270 nan 0.000 0.457 129 V N 3.546 123.550 119.914 0.150 0.000 2.481 129 V HA 0.431 4.552 4.120 0.001 0.000 0.286 129 V C -0.850 175.338 176.094 0.158 0.000 1.042 129 V CA -0.459 61.993 62.300 0.253 0.000 0.928 129 V CB 1.158 33.119 31.823 0.231 0.000 0.986 129 V HN 0.659 nan 8.190 nan 0.000 0.462 130 W N 3.243 124.587 121.300 0.073 0.000 2.606 130 W HA 0.697 5.357 4.660 0.001 0.000 0.332 130 W C 0.012 176.544 176.519 0.022 0.000 1.052 130 W CA -0.731 56.637 57.345 0.038 0.000 1.223 130 W CB 1.444 30.924 29.460 0.034 0.000 1.383 130 W HN 0.383 nan 8.180 nan 0.000 0.524 131 K N 1.894 122.409 120.400 0.191 0.000 2.378 131 K HA 0.793 5.114 4.320 0.001 0.000 0.252 131 K C -0.535 176.126 176.600 0.101 0.000 0.931 131 K CA -0.730 55.617 56.287 0.099 0.000 0.794 131 K CB 1.500 34.013 32.500 0.022 0.000 1.181 131 K HN 0.546 nan 8.250 nan 0.000 0.425 132 A N 3.545 126.410 122.820 0.074 0.000 2.401 132 A HA 0.199 4.519 4.320 0.001 0.000 0.259 132 A C -0.386 177.221 177.584 0.040 0.000 1.103 132 A CA -0.250 51.825 52.037 0.064 0.000 0.789 132 A CB 0.188 19.216 19.000 0.046 0.000 1.035 132 A HN 0.853 nan 8.150 nan 0.000 0.491 133 E N 0.728 120.953 120.200 0.041 0.000 2.371 133 E HA 0.049 4.399 4.350 0.001 0.000 0.257 133 E C 0.596 177.208 176.600 0.019 0.000 1.134 133 E CA -0.255 56.160 56.400 0.025 0.000 0.919 133 E CB 0.834 30.551 29.700 0.027 0.000 1.025 133 E HN 0.857 nan 8.360 nan 0.000 0.438 134 E N 1.587 121.794 120.200 0.011 0.000 2.072 134 E HA -0.147 4.203 4.350 0.001 0.000 0.191 134 E C 0.359 176.965 176.600 0.010 0.000 0.985 134 E CA 0.886 57.291 56.400 0.008 0.000 0.801 134 E CB 0.239 29.941 29.700 0.004 0.000 0.750 134 E HN 0.203 nan 8.360 nan 0.000 0.452 135 K N 0.701 121.108 120.400 0.011 0.000 2.295 135 K HA 0.193 4.514 4.320 0.001 0.000 0.270 135 K C -0.717 175.892 176.600 0.014 0.000 1.011 135 K CA 0.078 56.372 56.287 0.011 0.000 0.953 135 K CB 0.593 33.099 32.500 0.011 0.000 0.956 135 K HN 0.029 nan 8.250 nan 0.000 0.477 136 I N 3.731 124.308 120.570 0.012 0.000 2.478 136 I HA 0.205 4.376 4.170 0.001 0.000 0.287 136 I C -0.764 175.360 176.117 0.012 0.000 1.042 136 I CA -0.801 60.507 61.300 0.013 0.000 1.067 136 I CB 1.814 39.822 38.000 0.012 0.000 1.233 136 I HN 0.674 nan 8.210 nan 0.000 0.431 137 D N 4.936 125.343 120.400 0.013 0.000 2.384 137 D HA 0.384 5.025 4.640 0.001 0.000 0.250 137 D C -0.615 175.691 176.300 0.011 0.000 1.029 137 D CA -0.562 53.445 54.000 0.011 0.000 0.990 137 D CB 1.552 42.359 40.800 0.012 0.000 1.175 137 D HN 0.335 nan 8.370 nan 0.000 0.532 138 N N -0.315 118.391 118.700 0.009 0.000 2.492 138 N HA 0.486 5.227 4.740 0.001 0.000 0.289 138 N C -0.425 175.090 175.510 0.009 0.000 1.133 138 N CA -0.402 52.654 53.050 0.009 0.000 0.961 138 N CB 1.574 40.066 38.487 0.007 0.000 1.186 138 N HN 0.384 nan 8.380 nan 0.000 0.493 139 A N 0.681 123.506 122.820 0.009 0.000 2.304 139 A HA 0.482 4.802 4.320 0.001 0.000 0.271 139 A C -0.187 177.402 177.584 0.008 0.000 1.091 139 A CA -0.482 51.560 52.037 0.009 0.000 0.812 139 A CB 0.483 19.488 19.000 0.008 0.000 1.056 139 A HN 0.398 nan 8.150 nan 0.000 0.489 140 V N 2.008 121.926 119.914 0.007 0.000 2.370 140 V HA 0.200 4.321 4.120 0.001 0.000 0.279 140 V C -0.033 176.064 176.094 0.006 0.000 1.029 140 V CA -0.466 61.837 62.300 0.007 0.000 0.870 140 V CB 1.417 33.243 31.823 0.006 0.000 0.984 140 V HN 0.575 nan 8.190 nan 0.000 0.451 141 V N 8.179 128.097 119.914 0.005 0.000 2.377 141 V HA 0.315 4.436 4.120 0.001 0.000 0.254 141 V C 0.605 176.702 176.094 0.005 0.000 1.060 141 V CA 0.151 62.454 62.300 0.005 0.000 1.068 141 V CB -0.925 30.901 31.823 0.005 0.000 1.113 141 V HN 1.013 nan 8.190 nan 0.000 0.484 142 R N 0.000 120.503 120.500 0.005 0.000 2.786 142 R HA 0.000 4.341 4.340 0.001 0.000 0.208 142 R CA 0.000 56.103 56.100 0.004 0.000 0.921 142 R CB 0.000 30.303 30.300 0.005 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535