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 3eyo_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASQSVG GYLTWYQHKP GQAPRLLIFD DATA SEQUENCE ASIRATGIPA RFSGSGSGTD FTLTITRLEP EDFAVYYcQQ RSMWPPVTFG DATA SEQUENCE QGTKLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.033 0.000 1.382 1 E CA 0.000 56.419 56.400 0.033 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 I N 2.010 122.600 120.570 0.033 0.000 2.586 2 I HA 0.378 4.532 4.170 -0.027 0.000 0.288 2 I C -1.713 174.422 176.117 0.029 0.000 1.147 2 I CA -0.693 60.626 61.300 0.032 0.000 1.047 2 I CB 1.586 39.605 38.000 0.032 0.000 1.244 2 I HN 0.274 nan 8.210 nan 0.000 0.429 3 V N 7.879 127.815 119.914 0.037 0.000 2.383 3 V HA 0.389 4.493 4.120 -0.027 0.000 0.275 3 V C -0.346 175.775 176.094 0.046 0.000 1.036 3 V CA -0.560 61.766 62.300 0.043 0.000 0.889 3 V CB 1.236 33.087 31.823 0.047 0.000 0.985 3 V HN 0.420 nan 8.190 nan 0.000 0.459 4 L N 4.863 126.112 121.223 0.043 0.000 2.272 4 L HA 0.541 4.865 4.340 -0.027 0.000 0.289 4 L C 0.448 177.359 176.870 0.069 0.000 1.032 4 L CA 0.421 55.285 54.840 0.041 0.000 0.810 4 L CB 1.527 43.584 42.059 -0.003 0.000 1.205 4 L HN 0.660 nan 8.230 nan 0.000 0.422 5 T N 3.349 117.951 114.554 0.079 0.000 2.794 5 T HA 0.553 4.887 4.350 -0.027 0.000 0.280 5 T C -0.169 174.594 174.700 0.106 0.000 0.987 5 T CA -0.502 61.651 62.100 0.088 0.000 0.993 5 T CB 1.459 70.375 68.868 0.081 0.000 0.939 5 T HN 0.449 nan 8.240 nan 0.000 0.449 6 Q N 1.349 121.218 119.800 0.114 0.000 2.301 6 Q HA 0.744 5.068 4.340 -0.027 0.000 0.267 6 Q C -0.977 175.101 176.000 0.129 0.000 1.035 6 Q CA -0.748 55.139 55.803 0.141 0.000 0.856 6 Q CB 1.653 30.484 28.738 0.155 0.000 1.337 6 Q HN 0.802 nan 8.270 nan 0.000 0.450 7 S N 1.149 116.936 115.700 0.145 0.000 2.543 7 S HA 0.522 4.976 4.470 -0.027 0.000 0.273 7 S C -2.692 171.976 174.600 0.113 0.000 1.152 7 S CA -1.137 57.131 58.200 0.114 0.000 0.910 7 S CB 1.612 64.870 63.200 0.097 0.000 1.105 7 S HN 0.433 nan 8.310 nan 0.000 0.465 8 P HA 0.481 nan 4.420 nan 0.000 0.329 8 P C 0.644 177.998 177.300 0.091 0.000 1.319 8 P CA -0.283 62.867 63.100 0.082 0.000 0.742 8 P CB 0.558 32.301 31.700 0.071 0.000 1.564 9 A N -1.166 121.701 122.820 0.078 0.000 1.924 9 A HA 0.168 4.472 4.320 -0.027 0.000 0.211 9 A C 1.184 178.818 177.584 0.083 0.000 1.198 9 A CA 1.637 53.719 52.037 0.075 0.000 0.657 9 A CB -0.834 18.201 19.000 0.060 0.000 0.852 9 A HN 0.629 nan 8.150 nan 0.000 0.454 10 T N -0.813 113.791 114.554 0.084 0.000 2.991 10 T HA 0.495 4.829 4.350 -0.027 0.000 0.303 10 T C -1.634 173.135 174.700 0.114 0.000 1.015 10 T CA -0.474 61.689 62.100 0.105 0.000 1.007 10 T CB 1.026 69.950 68.868 0.093 0.000 1.034 10 T HN 0.291 nan 8.240 nan 0.000 0.446 11 L N 4.626 125.933 121.223 0.141 0.000 2.262 11 L HA 0.678 5.002 4.340 -0.027 0.000 0.288 11 L C -0.133 176.849 176.870 0.187 0.000 1.035 11 L CA 0.126 55.047 54.840 0.137 0.000 0.820 11 L CB 1.151 43.278 42.059 0.113 0.000 1.204 11 L HN 0.744 nan 8.230 nan 0.000 0.424 12 S N 5.539 121.343 115.700 0.174 0.000 2.457 12 S HA 0.816 5.270 4.470 -0.027 0.000 0.289 12 S C -0.680 174.034 174.600 0.189 0.000 1.163 12 S CA -0.329 57.999 58.200 0.215 0.000 1.078 12 S CB 0.952 64.294 63.200 0.237 0.000 0.987 12 S HN 0.521 nan 8.310 nan 0.000 0.482 13 L N 1.690 123.050 121.223 0.227 0.000 2.710 13 L HA 0.502 4.826 4.340 -0.027 0.000 0.260 13 L C -0.287 176.719 176.870 0.226 0.000 0.993 13 L CA -0.125 54.842 54.840 0.212 0.000 0.877 13 L CB 2.206 44.401 42.059 0.226 0.000 1.461 13 L HN 0.608 nan 8.230 nan 0.000 0.413 14 S N 0.899 116.694 115.700 0.159 0.000 2.690 14 S HA 0.699 5.153 4.470 -0.027 0.000 0.291 14 S C -2.623 172.117 174.600 0.233 0.000 1.138 14 S CA -1.323 56.944 58.200 0.112 0.000 1.013 14 S CB 1.583 64.799 63.200 0.027 0.000 1.053 14 S HN 0.338 nan 8.310 nan 0.000 0.539 15 P HA 0.302 nan 4.420 nan 0.000 0.269 15 P C 0.386 177.738 177.300 0.086 0.000 1.252 15 P CA 0.578 63.805 63.100 0.212 0.000 0.780 15 P CB 0.448 32.255 31.700 0.179 0.000 0.829 16 G N 2.368 111.195 108.800 0.046 0.000 2.367 16 G HA2 -0.137 3.807 3.960 -0.027 0.000 0.181 16 G HA3 -0.137 3.807 3.960 -0.027 0.000 0.181 16 G C 0.184 175.075 174.900 -0.015 0.000 1.000 16 G CA -0.410 44.692 45.100 0.002 0.000 0.693 16 G HN 0.480 nan 8.290 nan 0.000 0.480 17 E N 0.015 120.216 120.200 0.001 0.000 3.188 17 E HA 0.610 4.944 4.350 -0.027 0.000 0.262 17 E C 0.082 176.648 176.600 -0.058 0.000 1.341 17 E CA -0.691 55.700 56.400 -0.015 0.000 1.140 17 E CB 0.991 30.700 29.700 0.015 0.000 1.306 17 E HN 0.217 nan 8.360 nan 0.000 0.694 18 R N -0.084 120.378 120.500 -0.063 0.000 2.561 18 R HA 0.528 4.852 4.340 -0.027 0.000 0.297 18 R C -1.710 174.528 176.300 -0.104 0.000 0.969 18 R CA -0.425 55.612 56.100 -0.106 0.000 0.879 18 R CB 1.771 32.012 30.300 -0.099 0.000 1.178 18 R HN 0.550 nan 8.270 nan 0.000 0.445 19 A N 2.612 125.339 122.820 -0.156 0.000 2.305 19 A HA 0.593 4.897 4.320 -0.027 0.000 0.322 19 A C -0.772 176.708 177.584 -0.175 0.000 1.187 19 A CA -0.499 51.448 52.037 -0.150 0.000 0.825 19 A CB 1.368 20.252 19.000 -0.193 0.000 1.164 19 A HN 0.691 nan 8.150 nan 0.000 0.498 20 T N 2.974 117.453 114.554 -0.126 0.000 2.812 20 T HA 0.611 4.945 4.350 -0.027 0.000 0.282 20 T C -0.422 174.216 174.700 -0.103 0.000 0.990 20 T CA -0.330 61.694 62.100 -0.127 0.000 0.960 20 T CB 0.678 69.502 68.868 -0.074 0.000 0.948 20 T HN 0.466 nan 8.240 nan 0.000 0.438 21 L N 2.291 123.423 121.223 -0.152 0.000 2.342 21 L HA 0.833 5.157 4.340 -0.027 0.000 0.271 21 L C 0.198 177.118 176.870 0.082 0.000 1.008 21 L CA -1.001 53.806 54.840 -0.056 0.000 0.818 21 L CB 2.084 44.047 42.059 -0.160 0.000 1.296 21 L HN 0.737 nan 8.230 nan 0.000 0.427 22 S N 0.947 116.787 115.700 0.233 0.000 2.542 22 S HA 0.644 5.098 4.470 -0.027 0.000 0.293 22 S C -1.201 173.631 174.600 0.387 0.000 1.089 22 S CA -0.569 57.819 58.200 0.314 0.000 0.961 22 S CB 2.037 65.344 63.200 0.178 0.000 1.062 22 S HN 0.780 nan 8.310 nan 0.000 0.483 23 c N 5.037 123.876 118.600 0.399 0.000 2.505 23 c HA 0.706 5.260 4.570 -0.027 0.000 0.342 23 c C -0.952 173.316 174.090 0.296 0.000 1.121 23 c CA -0.450 56.034 56.329 0.258 0.000 1.306 23 c CB 0.254 42.793 42.510 0.049 0.000 1.897 23 c HN 1.018 nan 8.230 nan 0.000 0.446 24 R N 4.208 124.829 120.500 0.203 0.000 2.514 24 R HA 0.774 5.098 4.340 -0.027 0.000 0.301 24 R C -0.121 176.279 176.300 0.166 0.000 0.962 24 R CA -0.303 55.914 56.100 0.195 0.000 0.882 24 R CB 1.943 32.317 30.300 0.124 0.000 1.143 24 R HN 0.819 nan 8.270 nan 0.000 0.452 25 A N 0.937 123.874 122.820 0.195 0.000 2.256 25 A HA 0.361 4.665 4.320 -0.027 0.000 0.318 25 A C 1.107 178.752 177.584 0.103 0.000 1.103 25 A CA -0.350 51.772 52.037 0.141 0.000 0.860 25 A CB 1.015 20.126 19.000 0.185 0.000 1.182 25 A HN 0.845 nan 8.150 nan 0.000 0.501 26 S N -0.129 115.618 115.700 0.078 0.000 2.371 26 S HA 0.030 4.484 4.470 -0.027 0.000 0.221 26 S C 0.636 175.274 174.600 0.062 0.000 1.036 26 S CA 0.799 59.037 58.200 0.062 0.000 0.965 26 S CB -0.394 62.836 63.200 0.051 0.000 0.845 26 S HN 0.759 nan 8.310 nan 0.000 0.475 27 Q N 0.702 120.543 119.800 0.068 0.000 2.359 27 Q HA 0.648 4.972 4.340 -0.027 0.000 0.275 27 Q C -0.826 175.230 176.000 0.093 0.000 1.082 27 Q CA -0.777 55.066 55.803 0.067 0.000 0.849 27 Q CB 1.452 30.224 28.738 0.057 0.000 1.377 27 Q HN 0.191 nan 8.270 nan 0.000 0.452 28 S N -0.095 115.661 115.700 0.093 0.000 2.562 28 S HA 0.111 4.565 4.470 -0.027 0.000 0.281 28 S C 0.567 175.261 174.600 0.157 0.000 1.333 28 S CA -0.317 57.960 58.200 0.129 0.000 1.052 28 S CB 0.406 63.664 63.200 0.098 0.000 0.884 28 S HN 0.549 nan 8.310 nan 0.000 0.506 29 V N 2.235 122.286 119.914 0.228 0.000 3.380 29 V HA 0.566 4.670 4.120 -0.027 0.000 0.307 29 V C 1.240 177.523 176.094 0.315 0.000 1.434 29 V CA 0.552 62.991 62.300 0.232 0.000 1.075 29 V CB -0.995 30.920 31.823 0.154 0.000 0.954 29 V HN 1.252 nan 8.190 nan 0.000 0.444 30 G N 1.653 110.615 108.800 0.270 0.000 2.557 30 G HA2 -0.206 3.737 3.960 -0.027 0.000 0.292 30 G HA3 -0.206 3.737 3.960 -0.027 0.000 0.292 30 G C 0.953 175.981 174.900 0.213 0.000 1.162 30 G CA 0.300 45.516 45.100 0.194 0.000 0.964 30 G HN 1.529 nan 8.290 nan 0.000 0.541 31 G N -1.201 107.601 108.800 0.003 0.000 3.192 31 G HA2 0.422 4.366 3.960 -0.027 0.000 0.239 31 G HA3 0.422 4.366 3.960 -0.027 0.000 0.239 31 G C 0.508 175.331 174.900 -0.129 0.000 1.084 31 G CA 0.550 45.648 45.100 -0.004 0.000 0.784 31 G HN 0.552 nan 8.290 nan 0.000 0.540 32 Y N 0.694 121.026 120.300 0.053 0.000 3.180 32 Y HA 0.386 4.920 4.550 -0.027 0.000 0.386 32 Y C 0.322 176.115 175.900 -0.178 0.000 1.054 32 Y CA -0.581 57.505 58.100 -0.023 0.000 2.020 32 Y CB -0.397 38.070 38.460 0.011 0.000 2.171 32 Y HN 0.050 nan 8.280 nan 0.000 0.415 33 L N 0.305 121.407 121.223 -0.201 0.000 2.346 33 L HA 0.630 4.954 4.340 -0.027 0.000 0.276 33 L C -0.191 176.478 176.870 -0.334 0.000 1.006 33 L CA -0.077 54.468 54.840 -0.492 0.000 0.817 33 L CB 1.700 43.072 42.059 -1.145 0.000 1.272 33 L HN -0.005 nan 8.230 nan 0.000 0.421 34 T N 2.822 117.132 114.554 -0.407 0.000 2.856 34 T HA 0.473 4.807 4.350 -0.027 0.000 0.283 34 T C -1.402 172.958 174.700 -0.567 0.000 1.008 34 T CA -0.083 61.800 62.100 -0.361 0.000 0.997 34 T CB 0.842 69.500 68.868 -0.351 0.000 0.992 34 T HN 0.467 nan 8.240 nan 0.000 0.454 35 W N 1.844 122.948 121.300 -0.328 0.000 2.573 35 W HA 0.642 5.285 4.660 -0.027 0.000 0.326 35 W C -1.036 175.293 176.519 -0.316 0.000 1.049 35 W CA -0.631 56.605 57.345 -0.181 0.000 1.220 35 W CB 1.070 30.509 29.460 -0.034 0.000 1.373 35 W HN 0.562 nan 8.180 nan 0.000 0.507 36 Y N 1.224 121.799 120.300 0.460 0.000 2.499 36 Y HA 0.344 4.878 4.550 -0.026 0.000 0.347 36 Y C -0.013 176.101 175.900 0.357 0.000 0.987 36 Y CA -1.432 56.874 58.100 0.343 0.000 1.044 36 Y CB 2.066 40.700 38.460 0.290 0.000 1.245 36 Y HN 0.309 nan 8.280 nan 0.000 0.461 37 Q N 2.863 122.881 119.800 0.363 0.000 2.274 37 Q HA 0.372 4.695 4.340 -0.027 0.000 0.260 37 Q C -1.664 174.432 176.000 0.160 0.000 0.974 37 Q CA -0.614 55.240 55.803 0.085 0.000 0.876 37 Q CB 1.303 30.061 28.738 0.033 0.000 1.297 37 Q HN 0.914 nan 8.270 nan 0.000 0.446 38 H N 2.848 121.857 119.070 -0.102 0.000 3.083 38 H HA 0.342 4.882 4.556 -0.027 0.000 0.339 38 H C -1.529 173.775 175.328 -0.040 0.000 1.020 38 H CA -0.659 55.390 56.048 0.002 0.000 1.360 38 H CB 1.324 31.185 29.762 0.165 0.000 1.811 38 H HN 0.560 nan 8.280 nan 0.000 0.493 39 K N 5.291 125.511 120.400 -0.300 0.000 2.156 39 K HA 0.346 4.650 4.320 -0.027 0.000 0.254 39 K C -2.512 173.820 176.600 -0.447 0.000 0.950 39 K CA -1.923 54.182 56.287 -0.304 0.000 0.849 39 K CB 1.512 33.943 32.500 -0.115 0.000 1.100 39 K HN 0.395 nan 8.250 nan 0.000 0.434 40 P HA -0.042 nan 4.420 nan 0.000 0.264 40 P C 0.506 177.741 177.300 -0.110 0.000 1.193 40 P CA 0.765 63.743 63.100 -0.204 0.000 0.763 40 P CB 0.779 32.419 31.700 -0.100 0.000 0.810 41 G N 2.175 110.940 108.800 -0.057 0.000 2.320 41 G HA2 -0.217 3.727 3.960 -0.027 0.000 0.242 41 G HA3 -0.217 3.727 3.960 -0.027 0.000 0.242 41 G C 0.187 175.094 174.900 0.012 0.000 1.033 41 G CA -0.113 44.979 45.100 -0.013 0.000 0.620 41 G HN 0.616 nan 8.290 nan 0.000 0.517 42 Q N 0.327 120.132 119.800 0.009 0.000 2.166 42 Q HA 0.728 5.052 4.340 -0.027 0.000 0.226 42 Q C 0.268 176.354 176.000 0.143 0.000 0.989 42 Q CA -0.218 55.617 55.803 0.053 0.000 0.966 42 Q CB 1.430 30.187 28.738 0.032 0.000 1.173 42 Q HN 0.773 nan 8.270 nan 0.000 0.509 43 A N 1.071 123.954 122.820 0.105 0.000 2.304 43 A HA 0.567 4.871 4.320 -0.027 0.000 0.301 43 A C -2.271 175.380 177.584 0.113 0.000 1.132 43 A CA -1.344 50.737 52.037 0.073 0.000 0.819 43 A CB -0.037 18.973 19.000 0.016 0.000 1.094 43 A HN 0.380 nan 8.150 nan 0.000 0.492 44 P HA 0.352 nan 4.420 nan 0.000 0.272 44 P C -0.524 176.811 177.300 0.058 0.000 1.230 44 P CA -0.053 63.029 63.100 -0.031 0.000 0.788 44 P CB 0.445 31.937 31.700 -0.346 0.000 0.949 45 R N 1.340 121.941 120.500 0.168 0.000 2.532 45 R HA 0.426 4.749 4.340 -0.027 0.000 0.297 45 R C -1.137 175.360 176.300 0.327 0.000 0.984 45 R CA -1.045 55.165 56.100 0.184 0.000 0.884 45 R CB 0.882 31.247 30.300 0.109 0.000 1.182 45 R HN 0.325 nan 8.270 nan 0.000 0.442 46 L N 5.110 126.514 121.223 0.301 0.000 2.410 46 L HA 0.193 4.517 4.340 -0.027 0.000 0.273 46 L C -0.315 176.608 176.870 0.087 0.000 1.152 46 L CA 0.651 55.620 54.840 0.216 0.000 0.855 46 L CB 0.702 42.860 42.059 0.165 0.000 1.129 46 L HN 0.820 nan 8.230 nan 0.000 0.463 47 L N 4.660 125.903 121.223 0.033 0.000 2.519 47 L HA 0.381 4.705 4.340 -0.027 0.000 0.194 47 L C -0.068 176.835 176.870 0.055 0.000 1.072 47 L CA 0.044 54.879 54.840 -0.007 0.000 0.845 47 L CB 0.264 42.297 42.059 -0.042 0.000 1.138 47 L HN 0.477 nan 8.230 nan 0.000 0.487 48 I N -0.201 120.431 120.570 0.104 0.000 2.569 48 I HA 0.291 4.445 4.170 -0.027 0.000 0.290 48 I C -1.160 175.052 176.117 0.159 0.000 1.088 48 I CA -0.446 60.925 61.300 0.118 0.000 1.047 48 I CB 2.352 40.432 38.000 0.134 0.000 1.237 48 I HN -0.088 nan 8.210 nan 0.000 0.421 49 F N 2.217 122.165 119.950 -0.004 0.000 2.611 49 F HA 0.700 5.211 4.527 -0.027 0.000 0.324 49 F C -0.093 175.705 175.800 -0.004 0.000 1.061 49 F CA -1.478 56.501 58.000 -0.035 0.000 0.954 49 F CB 0.783 39.760 39.000 -0.039 0.000 1.301 49 F HN 0.415 nan 8.300 nan 0.000 0.482 50 D N 1.202 121.636 120.400 0.057 0.000 2.689 50 D HA -0.107 4.517 4.640 -0.027 0.000 0.237 50 D C 1.139 177.399 176.300 -0.066 0.000 1.148 50 D CA 1.413 55.380 54.000 -0.056 0.000 0.656 50 D CB -1.210 39.542 40.800 -0.080 0.000 1.050 50 D HN 1.431 nan 8.370 nan 0.000 0.426 51 A N -1.147 121.686 122.820 0.021 0.000 2.630 51 A HA -0.409 3.894 4.320 -0.027 0.000 0.234 51 A C 1.885 179.534 177.584 0.108 0.000 0.442 51 A CA 3.324 55.457 52.037 0.161 0.000 1.108 51 A CB -1.772 17.392 19.000 0.272 0.000 1.405 51 A HN 1.275 nan 8.150 nan 0.000 0.690 52 S N -1.719 113.966 115.700 -0.025 0.000 2.733 52 S HA 0.585 5.039 4.470 -0.027 0.000 0.247 52 S C 0.212 174.718 174.600 -0.156 0.000 1.043 52 S CA 0.286 58.450 58.200 -0.060 0.000 1.066 52 S CB -0.058 63.114 63.200 -0.046 0.000 1.045 52 S HN 0.674 nan 8.310 nan 0.000 0.586 53 I N 2.682 123.059 120.570 -0.322 0.000 2.342 53 I HA 0.383 4.537 4.170 -0.027 0.000 0.291 53 I C 0.499 176.346 176.117 -0.450 0.000 1.010 53 I CA -0.558 60.441 61.300 -0.503 0.000 1.308 53 I CB 0.944 38.380 38.000 -0.941 0.000 1.400 53 I HN 0.033 nan 8.210 nan 0.000 0.488 54 R N 4.425 124.803 120.500 -0.202 0.000 2.390 54 R HA 0.580 4.904 4.340 -0.027 0.000 0.291 54 R C -0.113 176.230 176.300 0.073 0.000 1.070 54 R CA -0.272 55.801 56.100 -0.044 0.000 1.014 54 R CB 1.012 31.314 30.300 0.005 0.000 1.007 54 R HN 0.793 nan 8.270 nan 0.000 0.466 55 A N 2.062 124.982 122.820 0.167 0.000 2.313 55 A HA 0.239 4.543 4.320 -0.027 0.000 0.261 55 A C -0.126 177.542 177.584 0.139 0.000 1.090 55 A CA -0.379 51.809 52.037 0.252 0.000 0.807 55 A CB 0.349 19.467 19.000 0.197 0.000 1.055 55 A HN 0.822 nan 8.150 nan 0.000 0.492 56 T N -1.352 113.275 114.554 0.123 0.000 2.919 56 T HA 0.485 4.819 4.350 -0.027 0.000 0.302 56 T C 1.153 175.888 174.700 0.059 0.000 1.031 56 T CA 0.399 62.547 62.100 0.080 0.000 1.127 56 T CB 1.048 69.957 68.868 0.067 0.000 0.952 56 T HN 2.397 nan 8.240 nan 0.000 0.540 57 G N 2.007 110.838 108.800 0.051 0.000 2.213 57 G HA2 -0.208 3.736 3.960 -0.027 0.000 0.236 57 G HA3 -0.208 3.736 3.960 -0.027 0.000 0.236 57 G C -0.029 174.898 174.900 0.044 0.000 0.991 57 G CA -0.150 44.976 45.100 0.043 0.000 0.629 57 G HN 0.837 nan 8.290 nan 0.000 0.517 58 I N 4.073 124.670 120.570 0.046 0.000 2.342 58 I HA 0.384 4.538 4.170 -0.027 0.000 0.291 58 I C -1.352 174.836 176.117 0.118 0.000 1.010 58 I CA -2.297 59.028 61.300 0.042 0.000 1.308 58 I CB 1.273 39.257 38.000 -0.027 0.000 1.400 58 I HN -0.065 nan 8.210 nan 0.000 0.488 59 P HA -0.024 nan 4.420 nan 0.000 0.268 59 P C 0.170 177.602 177.300 0.220 0.000 1.208 59 P CA -0.205 63.018 63.100 0.205 0.000 0.777 59 P CB 0.774 32.617 31.700 0.238 0.000 0.875 60 A N 3.172 126.050 122.820 0.096 0.000 2.209 60 A HA -0.129 4.175 4.320 -0.027 0.000 0.212 60 A C 1.957 179.526 177.584 -0.025 0.000 1.158 60 A CA 0.510 52.574 52.037 0.045 0.000 0.742 60 A CB -0.797 18.210 19.000 0.011 0.000 0.790 60 A HN 0.641 nan 8.150 nan 0.000 0.472 61 R N -1.376 119.060 120.500 -0.106 0.000 2.280 61 R HA 0.038 4.362 4.340 -0.027 0.000 0.207 61 R C -0.667 175.376 176.300 -0.428 0.000 1.043 61 R CA 0.251 56.176 56.100 -0.291 0.000 1.006 61 R CB -0.445 29.613 30.300 -0.403 0.000 0.885 61 R HN 0.360 nan 8.270 nan 0.000 0.467 62 F N 1.963 121.854 119.950 -0.098 0.000 2.411 62 F HA 0.301 4.812 4.527 -0.027 0.000 0.350 62 F C 0.600 176.322 175.800 -0.130 0.000 1.114 62 F CA -0.354 57.564 58.000 -0.135 0.000 1.135 62 F CB 1.622 40.565 39.000 -0.096 0.000 1.120 62 F HN 0.002 nan 8.300 nan 0.000 0.495 63 S N 2.251 117.929 115.700 -0.036 0.000 2.564 63 S HA 0.913 5.367 4.470 -0.027 0.000 0.274 63 S C -0.709 173.820 174.600 -0.118 0.000 1.124 63 S CA -0.512 57.649 58.200 -0.065 0.000 0.869 63 S CB 1.815 64.964 63.200 -0.085 0.000 1.105 63 S HN 0.922 nan 8.310 nan 0.000 0.472 64 G N 0.487 109.241 108.800 -0.078 0.000 2.498 64 G HA2 0.734 4.678 3.960 -0.027 0.000 0.312 64 G HA3 0.734 4.678 3.960 -0.027 0.000 0.312 64 G C -0.882 174.025 174.900 0.011 0.000 1.230 64 G CA -0.425 44.643 45.100 -0.052 0.000 0.968 64 G HN 1.513 nan 8.290 nan 0.000 0.481 65 S N -0.648 115.104 115.700 0.086 0.000 2.537 65 S HA 0.891 5.345 4.470 -0.027 0.000 0.270 65 S C -0.260 174.420 174.600 0.134 0.000 1.142 65 S CA 0.652 58.897 58.200 0.074 0.000 0.870 65 S CB 1.535 64.740 63.200 0.008 0.000 1.112 65 S HN 2.735 nan 8.310 nan 0.000 0.466 66 G N 0.940 109.762 108.800 0.036 0.000 2.440 66 G HA2 0.425 4.369 3.960 -0.027 0.000 0.684 66 G HA3 0.425 4.369 3.960 -0.027 0.000 0.684 66 G C -0.644 174.152 174.900 -0.174 0.000 1.309 66 G CA -0.056 44.957 45.100 -0.145 0.000 0.931 66 G HN 1.912 nan 8.290 nan 0.000 0.612 67 S N -1.011 114.405 115.700 -0.474 0.000 2.565 67 S HA 0.867 5.321 4.470 -0.027 0.000 0.269 67 S C 1.093 175.487 174.600 -0.343 0.000 1.153 67 S CA 1.301 59.357 58.200 -0.239 0.000 0.835 67 S CB 1.035 64.191 63.200 -0.073 0.000 1.122 67 S HN 3.011 nan 8.310 nan 0.000 0.462 68 G N 2.190 110.973 108.800 -0.029 0.000 4.026 68 G HA2 -0.345 3.599 3.960 -0.027 0.000 0.309 68 G HA3 -0.345 3.599 3.960 -0.027 0.000 0.309 68 G C 0.916 175.865 174.900 0.081 0.000 1.411 68 G CA 1.531 46.641 45.100 0.017 0.000 1.037 68 G HN 2.066 nan 8.290 nan 0.000 0.687 69 T N -2.521 111.990 114.554 -0.071 0.000 3.009 69 T HA 0.461 4.795 4.350 -0.027 0.000 0.267 69 T C -0.220 174.465 174.700 -0.025 0.000 0.942 69 T CA 1.090 63.228 62.100 0.063 0.000 0.883 69 T CB 0.866 69.766 68.868 0.054 0.000 1.192 69 T HN 0.424 nan 8.240 nan 0.000 0.524 70 D N 0.958 121.142 120.400 -0.361 0.000 2.408 70 D HA 0.662 5.286 4.640 -0.027 0.000 0.243 70 D C -1.218 174.725 176.300 -0.594 0.000 1.075 70 D CA -0.309 53.536 54.000 -0.260 0.000 0.832 70 D CB 1.220 41.933 40.800 -0.145 0.000 1.162 70 D HN 0.260 nan 8.370 nan 0.000 0.515 71 F N 0.142 120.170 119.950 0.130 0.000 2.593 71 F HA 0.651 5.162 4.527 -0.027 0.000 0.320 71 F C 0.383 176.340 175.800 0.262 0.000 1.060 71 F CA -0.673 57.449 58.000 0.205 0.000 0.940 71 F CB 2.379 41.539 39.000 0.266 0.000 1.268 71 F HN -0.065 nan 8.300 nan 0.000 0.475 72 T N 2.499 117.297 114.554 0.406 0.000 2.952 72 T HA 0.546 4.880 4.350 -0.027 0.000 0.305 72 T C -1.759 172.895 174.700 -0.077 0.000 1.064 72 T CA -0.486 61.716 62.100 0.171 0.000 1.008 72 T CB 1.968 70.864 68.868 0.046 0.000 1.078 72 T HN 0.443 nan 8.240 nan 0.000 0.459 73 L N 2.512 123.458 121.223 -0.462 0.000 2.329 73 L HA 0.824 5.148 4.340 -0.027 0.000 0.279 73 L C -0.627 175.945 176.870 -0.497 0.000 1.014 73 L CA 0.193 54.505 54.840 -0.881 0.000 0.814 73 L CB 1.903 42.830 42.059 -1.886 0.000 1.257 73 L HN 0.709 nan 8.230 nan 0.000 0.424 74 T N 5.568 119.889 114.554 -0.389 0.000 2.886 74 T HA 0.723 5.057 4.350 -0.027 0.000 0.292 74 T C -0.918 173.588 174.700 -0.323 0.000 1.012 74 T CA -0.192 61.732 62.100 -0.294 0.000 0.982 74 T CB 1.306 70.052 68.868 -0.203 0.000 1.018 74 T HN 0.385 nan 8.240 nan 0.000 0.451 75 I N 2.025 122.386 120.570 -0.348 0.000 2.582 75 I HA 0.428 4.582 4.170 -0.027 0.000 0.292 75 I C 1.099 177.014 176.117 -0.337 0.000 1.066 75 I CA -0.656 60.368 61.300 -0.459 0.000 1.053 75 I CB 2.557 40.207 38.000 -0.584 0.000 1.241 75 I HN 0.824 nan 8.210 nan 0.000 0.421 76 T N 1.339 115.695 114.554 -0.329 0.000 2.507 76 T HA 0.191 4.525 4.350 -0.027 0.000 0.180 76 T C 0.690 175.276 174.700 -0.190 0.000 0.681 76 T CA -0.387 61.582 62.100 -0.219 0.000 1.959 76 T CB -0.247 68.513 68.868 -0.179 0.000 2.896 76 T HN 0.593 nan 8.240 nan 0.000 0.391 77 R N 2.480 122.886 120.500 -0.157 0.000 2.723 77 R HA 0.115 4.439 4.340 -0.027 0.000 0.358 77 R C -0.462 175.753 176.300 -0.142 0.000 0.966 77 R CA -0.081 55.951 56.100 -0.113 0.000 1.022 77 R CB -1.168 29.080 30.300 -0.087 0.000 0.945 77 R HN 0.517 nan 8.270 nan 0.000 0.420 78 L N 3.090 124.240 121.223 -0.122 0.000 2.455 78 L HA 0.089 4.413 4.340 -0.027 0.000 0.272 78 L C 0.584 177.422 176.870 -0.053 0.000 1.174 78 L CA 0.195 54.945 54.840 -0.150 0.000 0.869 78 L CB 0.657 42.633 42.059 -0.139 0.000 1.130 78 L HN 0.610 nan 8.230 nan 0.000 0.474 79 E N 5.486 125.647 120.200 -0.065 0.000 2.227 79 E HA 0.301 4.635 4.350 -0.027 0.000 0.268 79 E C -1.731 174.932 176.600 0.106 0.000 0.990 79 E CA -2.202 54.213 56.400 0.026 0.000 0.856 79 E CB 1.115 30.829 29.700 0.023 0.000 1.159 79 E HN 0.183 nan 8.360 nan 0.000 0.401 80 P HA -0.090 nan 4.420 nan 0.000 0.230 80 P C 0.205 177.665 177.300 0.267 0.000 1.158 80 P CA 0.771 64.050 63.100 0.298 0.000 0.769 80 P CB 0.409 32.208 31.700 0.165 0.000 0.807 81 E N -0.422 119.876 120.200 0.164 0.000 2.435 81 E HA -0.077 4.256 4.350 -0.027 0.000 0.195 81 E C 0.779 177.471 176.600 0.154 0.000 1.029 81 E CA 0.595 57.081 56.400 0.143 0.000 0.865 81 E CB -0.818 28.951 29.700 0.116 0.000 0.833 81 E HN 0.249 nan 8.360 nan 0.000 0.510 82 D N 0.428 120.892 120.400 0.107 0.000 2.323 82 D HA 0.002 4.626 4.640 -0.027 0.000 0.209 82 D C -0.184 176.106 176.300 -0.016 0.000 0.973 82 D CA 0.207 54.253 54.000 0.078 0.000 0.874 82 D CB -0.247 40.501 40.800 -0.087 0.000 0.930 82 D HN 0.113 nan 8.370 nan 0.000 0.521 83 F N 1.097 121.146 119.950 0.164 0.000 2.487 83 F HA 0.395 4.906 4.527 -0.027 0.000 0.364 83 F C 0.939 176.795 175.800 0.092 0.000 1.126 83 F CA -0.242 57.844 58.000 0.144 0.000 1.135 83 F CB 0.320 39.368 39.000 0.080 0.000 1.127 83 F HN -0.149 nan 8.300 nan 0.000 0.559 84 A N 2.214 125.130 122.820 0.160 0.000 3.251 84 A HA 0.833 5.137 4.320 -0.027 0.000 0.303 84 A C -1.571 175.919 177.584 -0.156 0.000 1.144 84 A CA -0.653 51.352 52.037 -0.053 0.000 0.606 84 A CB 0.699 19.577 19.000 -0.203 0.000 1.494 84 A HN 0.200 nan 8.150 nan 0.000 0.653 85 V N 0.063 119.779 119.914 -0.329 0.000 2.628 85 V HA 0.606 4.710 4.120 -0.027 0.000 0.306 85 V C -1.588 174.160 176.094 -0.576 0.000 1.045 85 V CA -0.273 61.851 62.300 -0.293 0.000 0.905 85 V CB 1.393 33.109 31.823 -0.177 0.000 0.997 85 V HN 0.652 nan 8.190 nan 0.000 0.436 86 Y N 3.164 123.418 120.300 -0.077 0.000 2.376 86 Y HA 0.668 5.202 4.550 -0.026 0.000 0.340 86 Y C -0.650 175.225 175.900 -0.043 0.000 0.965 86 Y CA -0.692 57.454 58.100 0.077 0.000 1.078 86 Y CB 1.650 40.247 38.460 0.228 0.000 1.193 86 Y HN 0.509 nan 8.280 nan 0.000 0.452 87 Y N 1.647 122.233 120.300 0.476 0.000 2.468 87 Y HA 0.614 5.147 4.550 -0.028 0.000 0.342 87 Y C 0.155 176.159 175.900 0.174 0.000 1.021 87 Y CA -1.369 56.937 58.100 0.343 0.000 1.079 87 Y CB 1.489 40.161 38.460 0.352 0.000 1.226 87 Y HN 0.737 nan 8.280 nan 0.000 0.460 88 c N 1.472 120.092 118.600 0.034 0.000 2.470 88 c HA 0.870 5.424 4.570 -0.027 0.000 0.341 88 c C -0.734 173.226 174.090 -0.218 0.000 1.190 88 c CA -0.653 55.360 56.329 -0.527 0.000 1.904 88 c CB 1.439 43.332 42.510 -1.028 0.000 2.354 88 c HN 0.898 nan 8.230 nan 0.000 0.509 89 Q N 1.319 120.877 119.800 -0.403 0.000 2.435 89 Q HA 0.416 4.740 4.340 -0.027 0.000 0.282 89 Q C -1.961 173.774 176.000 -0.443 0.000 1.020 89 Q CA -0.131 55.377 55.803 -0.492 0.000 0.820 89 Q CB 2.348 30.726 28.738 -0.600 0.000 1.436 89 Q HN 0.959 nan 8.270 nan 0.000 0.395 90 Q N 2.862 122.420 119.800 -0.404 0.000 2.342 90 Q HA 0.423 4.747 4.340 -0.027 0.000 0.267 90 Q C -1.015 174.839 176.000 -0.243 0.000 1.038 90 Q CA -0.378 55.267 55.803 -0.263 0.000 0.832 90 Q CB 1.432 30.068 28.738 -0.170 0.000 1.323 90 Q HN 0.870 nan 8.270 nan 0.000 0.448 91 R N 1.321 121.747 120.500 -0.124 0.000 2.668 91 R HA 0.271 4.595 4.340 -0.027 0.000 0.435 91 R C 0.277 176.539 176.300 -0.063 0.000 1.059 91 R CA -0.130 55.883 56.100 -0.144 0.000 1.073 91 R CB 0.302 30.489 30.300 -0.189 0.000 1.401 91 R HN 0.516 nan 8.270 nan 0.000 0.590 92 S N 0.502 116.184 115.700 -0.030 0.000 2.370 92 S HA 0.172 4.626 4.470 -0.027 0.000 0.214 92 S C 0.839 175.429 174.600 -0.018 0.000 1.033 92 S CA 0.040 58.166 58.200 -0.124 0.000 0.941 92 S CB 0.160 63.416 63.200 0.093 0.000 0.886 92 S HN 0.482 nan 8.310 nan 0.000 0.521 93 M N 3.068 122.707 119.600 0.064 0.000 2.036 93 M HA 0.387 4.851 4.480 -0.027 0.000 0.337 93 M C -1.696 174.698 176.300 0.157 0.000 1.012 93 M CA -0.621 54.710 55.300 0.052 0.000 0.962 93 M CB 0.857 33.477 32.600 0.033 0.000 1.423 93 M HN 0.645 nan 8.290 nan 0.000 0.405 94 W N 5.613 126.856 121.300 -0.095 0.000 3.213 94 W HA 0.674 5.318 4.660 -0.026 0.000 0.318 94 W C -2.983 173.495 176.519 -0.068 0.000 1.248 94 W CA -1.511 55.786 57.345 -0.080 0.000 1.187 94 W CB -0.388 29.014 29.460 -0.097 0.000 1.403 94 W HN 0.426 nan 8.180 nan 0.000 0.556 95 P HA 0.418 nan 4.420 nan 0.000 0.274 95 P C -2.421 174.960 177.300 0.135 0.000 1.256 95 P CA -0.635 62.620 63.100 0.258 0.000 0.795 95 P CB 0.929 32.754 31.700 0.208 0.000 1.038 96 P HA 0.211 nan 4.420 nan 0.000 0.285 96 P C -0.665 176.722 177.300 0.146 0.000 1.280 96 P CA -0.557 62.643 63.100 0.167 0.000 0.862 96 P CB 1.087 32.847 31.700 0.099 0.000 1.153 97 V N 1.302 121.262 119.914 0.077 0.000 2.637 97 V HA 0.288 4.392 4.120 -0.027 0.000 0.296 97 V C 1.005 177.025 176.094 -0.124 0.000 1.046 97 V CA 0.425 62.633 62.300 -0.153 0.000 1.066 97 V CB 0.271 31.862 31.823 -0.386 0.000 0.968 97 V HN 0.855 nan 8.190 nan 0.000 0.483 98 T N 1.763 116.177 114.554 -0.232 0.000 2.907 98 T HA 0.803 5.137 4.350 -0.027 0.000 0.292 98 T C -0.982 173.511 174.700 -0.345 0.000 1.043 98 T CA -0.588 61.430 62.100 -0.137 0.000 1.003 98 T CB 1.680 70.523 68.868 -0.042 0.000 1.084 98 T HN 0.207 nan 8.240 nan 0.000 0.483 99 F N -0.296 119.622 119.950 -0.055 0.000 2.611 99 F HA 0.733 5.245 4.527 -0.025 0.000 0.324 99 F C 1.091 176.901 175.800 0.017 0.000 1.061 99 F CA -0.861 57.119 58.000 -0.033 0.000 0.954 99 F CB 1.918 40.878 39.000 -0.067 0.000 1.301 99 F HN 1.000 nan 8.300 nan 0.000 0.482 100 G N -0.198 108.764 108.800 0.270 0.000 2.580 100 G HA2 0.403 4.346 3.960 -0.027 0.000 0.278 100 G HA3 0.403 4.346 3.960 -0.027 0.000 0.278 100 G C -0.216 174.871 174.900 0.311 0.000 1.212 100 G CA -0.521 44.702 45.100 0.204 0.000 0.939 100 G HN 0.636 nan 8.290 nan 0.000 0.513 101 Q N -0.618 119.321 119.800 0.231 0.000 2.444 101 Q HA 0.410 4.734 4.340 -0.027 0.000 0.206 101 Q C 1.082 177.223 176.000 0.236 0.000 0.948 101 Q CA 0.293 56.239 55.803 0.237 0.000 0.946 101 Q CB -0.006 28.820 28.738 0.148 0.000 1.027 101 Q HN 1.353 nan 8.270 nan 0.000 0.513 102 G N -0.661 108.228 108.800 0.149 0.000 2.699 102 G HA2 -0.066 3.878 3.960 -0.027 0.000 0.686 102 G HA3 -0.066 3.878 3.960 -0.027 0.000 0.686 102 G C -0.717 174.169 174.900 -0.023 0.000 1.301 102 G CA -0.490 44.503 45.100 -0.177 0.000 0.816 102 G HN 0.094 nan 8.290 nan 0.000 0.595 103 T N 1.071 115.625 114.554 -0.000 0.000 2.921 103 T HA 0.544 4.878 4.350 -0.027 0.000 0.297 103 T C -0.068 174.701 174.700 0.115 0.000 1.013 103 T CA -0.593 61.570 62.100 0.105 0.000 0.990 103 T CB 1.647 70.627 68.868 0.187 0.000 1.023 103 T HN 0.718 nan 8.240 nan 0.000 0.447 104 K N 3.724 124.191 120.400 0.111 0.000 2.234 104 K HA 0.464 4.768 4.320 -0.027 0.000 0.277 104 K C -0.890 175.833 176.600 0.205 0.000 1.038 104 K CA -0.700 55.666 56.287 0.132 0.000 0.888 104 K CB 0.629 33.193 32.500 0.106 0.000 1.091 104 K HN 0.398 nan 8.250 nan 0.000 0.467 105 L N 5.134 126.522 121.223 0.275 0.000 2.282 105 L HA 0.203 4.527 4.340 -0.027 0.000 0.287 105 L C -0.019 177.129 176.870 0.462 0.000 1.075 105 L CA 0.218 55.261 54.840 0.339 0.000 0.839 105 L CB 0.637 42.910 42.059 0.356 0.000 1.219 105 L HN 0.698 nan 8.230 nan 0.000 0.434 106 E N 4.981 125.431 120.200 0.416 0.000 2.243 106 E HA 0.395 4.729 4.350 -0.027 0.000 0.260 106 E C -0.811 175.907 176.600 0.197 0.000 0.985 106 E CA -0.842 55.761 56.400 0.338 0.000 0.858 106 E CB 1.482 31.367 29.700 0.308 0.000 1.210 106 E HN 0.416 nan 8.360 nan 0.000 0.411 107 I N 2.302 122.728 120.570 -0.240 0.000 2.428 107 I HA 0.144 4.298 4.170 -0.027 0.000 0.289 107 I C 0.299 176.243 176.117 -0.288 0.000 1.019 107 I CA -0.476 60.471 61.300 -0.588 0.000 1.351 107 I CB 1.098 38.637 38.000 -0.769 0.000 1.412 107 I HN 0.453 nan 8.210 nan 0.000 0.513 108 K N 6.669 126.940 120.400 -0.215 0.000 2.172 108 K HA 0.410 4.714 4.320 -0.027 0.000 0.276 108 K C -0.519 175.871 176.600 -0.350 0.000 1.013 108 K CA -0.395 55.795 56.287 -0.160 0.000 0.913 108 K CB 1.030 33.533 32.500 0.006 0.000 1.055 108 K HN 0.542 nan 8.250 nan 0.000 0.461 109 R N 1.710 121.881 120.500 -0.549 0.000 2.817 109 R HA 0.356 4.680 4.340 -0.027 0.000 0.268 109 R C -1.088 175.129 176.300 -0.137 0.000 1.027 109 R CA -0.586 55.236 56.100 -0.464 0.000 0.928 109 R CB 1.350 31.172 30.300 -0.797 0.000 1.228 109 R HN 0.860 nan 8.270 nan 0.000 0.469 110 T N 0.462 114.990 114.554 -0.042 0.000 2.888 110 T HA 0.086 4.420 4.350 -0.027 0.000 0.301 110 T C 0.786 175.599 174.700 0.187 0.000 1.001 110 T CA -0.538 61.604 62.100 0.070 0.000 1.147 110 T CB 0.949 69.840 68.868 0.039 0.000 0.931 110 T HN 0.345 nan 8.240 nan 0.000 0.541 111 V N 2.323 122.371 119.914 0.224 0.000 2.872 111 V HA 0.319 4.422 4.120 -0.027 0.000 0.302 111 V C 0.427 176.667 176.094 0.244 0.000 1.166 111 V CA 0.690 63.148 62.300 0.263 0.000 1.298 111 V CB -0.166 31.746 31.823 0.149 0.000 0.894 111 V HN 1.253 nan 8.190 nan 0.000 0.509 112 A N 6.109 129.122 122.820 0.322 0.000 2.408 112 A HA 0.857 5.161 4.320 -0.027 0.000 0.295 112 A C -0.240 177.522 177.584 0.296 0.000 1.040 112 A CA -0.078 52.113 52.037 0.256 0.000 0.707 112 A CB 1.532 20.671 19.000 0.232 0.000 1.235 112 A HN 1.687 nan 8.150 nan 0.000 0.418 113 A N 3.888 126.824 122.820 0.194 0.000 2.316 113 A HA 0.813 5.117 4.320 -0.027 0.000 0.284 113 A C -2.355 175.247 177.584 0.031 0.000 1.115 113 A CA -1.537 50.575 52.037 0.124 0.000 0.812 113 A CB -0.050 19.010 19.000 0.100 0.000 1.064 113 A HN 0.606 nan 8.150 nan 0.000 0.489 114 P HA 0.207 nan 4.420 nan 0.000 0.279 114 P C -0.643 176.622 177.300 -0.058 0.000 1.239 114 P CA -0.130 62.941 63.100 -0.049 0.000 0.789 114 P CB 1.043 32.563 31.700 -0.299 0.000 0.933 115 S N 1.269 116.971 115.700 0.002 0.000 2.475 115 S HA 0.334 4.788 4.470 -0.027 0.000 0.281 115 S C 0.309 174.758 174.600 -0.252 0.000 1.198 115 S CA -0.625 57.504 58.200 -0.117 0.000 1.063 115 S CB 0.585 63.808 63.200 0.039 0.000 0.972 115 S HN 0.224 nan 8.310 nan 0.000 0.486 116 V N 4.073 123.695 119.914 -0.487 0.000 2.547 116 V HA 0.627 4.731 4.120 -0.027 0.000 0.299 116 V C -0.813 174.814 176.094 -0.777 0.000 1.040 116 V CA -0.571 61.467 62.300 -0.436 0.000 0.913 116 V CB 0.890 32.548 31.823 -0.274 0.000 0.992 116 V HN 0.791 nan 8.190 nan 0.000 0.449 117 F N 3.670 123.576 119.950 -0.072 0.000 2.578 117 F HA 0.659 5.170 4.527 -0.026 0.000 0.311 117 F C -0.344 175.326 175.800 -0.218 0.000 1.094 117 F CA -0.530 57.359 58.000 -0.186 0.000 0.923 117 F CB 1.950 40.828 39.000 -0.203 0.000 1.230 117 F HN 0.296 nan 8.300 nan 0.000 0.450 118 I N 2.467 122.953 120.570 -0.140 0.000 2.509 118 I HA 0.577 4.731 4.170 -0.027 0.000 0.293 118 I C -1.742 174.219 176.117 -0.260 0.000 1.020 118 I CA -0.640 60.660 61.300 0.000 0.000 1.088 118 I CB 1.310 39.441 38.000 0.217 0.000 1.267 118 I HN 0.440 nan 8.210 nan 0.000 0.430 119 F N 7.588 127.678 119.950 0.234 0.000 2.460 119 F HA 0.544 5.061 4.527 -0.017 0.000 0.341 119 F C -2.284 173.506 175.800 -0.016 0.000 1.130 119 F CA -2.220 55.818 58.000 0.063 0.000 0.962 119 F CB 1.319 40.352 39.000 0.056 0.000 1.171 119 F HN 0.243 nan 8.300 nan 0.000 0.436 120 P HA 0.164 nan 4.420 nan 0.000 0.274 120 P C -2.494 174.716 177.300 -0.150 0.000 1.237 120 P CA -1.070 61.786 63.100 -0.406 0.000 0.793 120 P CB 0.073 31.290 31.700 -0.806 0.000 0.977 121 P HA 0.044 nan 4.420 nan 0.000 0.275 121 P C -0.384 176.812 177.300 -0.174 0.000 1.228 121 P CA -0.050 62.900 63.100 -0.250 0.000 0.786 121 P CB 0.377 31.777 31.700 -0.500 0.000 0.927 122 S N 0.993 116.618 115.700 -0.125 0.000 2.585 122 S HA 0.024 4.478 4.470 -0.027 0.000 0.273 122 S C 1.237 175.796 174.600 -0.068 0.000 1.339 122 S CA -0.449 57.701 58.200 -0.083 0.000 1.028 122 S CB 0.210 63.368 63.200 -0.070 0.000 0.906 122 S HN 0.548 nan 8.310 nan 0.000 0.528 123 D N 1.592 121.968 120.400 -0.039 0.000 2.192 123 D HA -0.312 4.312 4.640 -0.027 0.000 0.189 123 D C 1.350 177.637 176.300 -0.021 0.000 1.007 123 D CA 1.846 55.835 54.000 -0.018 0.000 0.859 123 D CB -0.338 40.454 40.800 -0.014 0.000 0.936 123 D HN 0.826 nan 8.370 nan 0.000 0.447 124 E N 0.342 120.524 120.200 -0.030 0.000 2.216 124 E HA -0.132 4.202 4.350 -0.027 0.000 0.192 124 E C 2.266 178.842 176.600 -0.040 0.000 0.988 124 E CA 0.291 56.673 56.400 -0.031 0.000 0.834 124 E CB 0.121 29.801 29.700 -0.033 0.000 0.772 124 E HN 0.368 nan 8.360 nan 0.000 0.479 125 Q N 0.373 120.138 119.800 -0.058 0.000 2.096 125 Q HA -0.091 4.233 4.340 -0.027 0.000 0.197 125 Q C 2.343 178.306 176.000 -0.062 0.000 0.964 125 Q CA 0.478 56.240 55.803 -0.067 0.000 0.838 125 Q CB 0.087 28.768 28.738 -0.095 0.000 0.906 125 Q HN 0.278 nan 8.270 nan 0.000 0.444 126 L N 1.073 122.255 121.223 -0.068 0.000 2.043 126 L HA -0.246 4.078 4.340 -0.027 0.000 0.212 126 L C 2.528 179.392 176.870 -0.011 0.000 1.075 126 L CA 1.517 56.333 54.840 -0.039 0.000 0.752 126 L CB -0.450 41.603 42.059 -0.011 0.000 0.891 126 L HN 0.180 nan 8.230 nan 0.000 0.432 127 K N 0.073 120.466 120.400 -0.012 0.000 2.242 127 K HA -0.182 4.122 4.320 -0.027 0.000 0.206 127 K C 1.679 178.275 176.600 -0.008 0.000 1.045 127 K CA 1.684 57.967 56.287 -0.006 0.000 0.930 127 K CB -0.104 32.390 32.500 -0.011 0.000 0.726 127 K HN 0.188 nan 8.250 nan 0.000 0.462 128 S N -1.325 114.365 115.700 -0.016 0.000 2.556 128 S HA 0.228 4.682 4.470 -0.027 0.000 0.216 128 S C 0.897 175.489 174.600 -0.012 0.000 0.970 128 S CA 0.246 58.436 58.200 -0.016 0.000 0.912 128 S CB 0.713 63.898 63.200 -0.025 0.000 0.790 128 S HN 0.587 nan 8.310 nan 0.000 0.504 129 G N 1.319 110.116 108.800 -0.006 0.000 2.136 129 G HA2 -0.216 3.728 3.960 -0.027 0.000 0.242 129 G HA3 -0.216 3.728 3.960 -0.027 0.000 0.242 129 G C 0.074 174.971 174.900 -0.005 0.000 0.989 129 G CA 0.316 45.418 45.100 0.002 0.000 0.682 129 G HN 0.483 nan 8.290 nan 0.000 0.522 130 T N -0.473 114.065 114.554 -0.025 0.000 2.956 130 T HA 0.745 5.078 4.350 -0.027 0.000 0.312 130 T C -0.519 174.121 174.700 -0.099 0.000 1.151 130 T CA 0.361 62.434 62.100 -0.045 0.000 1.024 130 T CB 1.967 70.809 68.868 -0.042 0.000 1.140 130 T HN 1.581 nan 8.240 nan 0.000 0.473 131 A N 1.951 124.690 122.820 -0.135 0.000 2.335 131 A HA 0.776 5.080 4.320 -0.027 0.000 0.304 131 A C -0.381 177.051 177.584 -0.253 0.000 1.118 131 A CA -0.656 51.216 52.037 -0.276 0.000 0.757 131 A CB 1.066 19.796 19.000 -0.450 0.000 1.188 131 A HN 0.639 nan 8.150 nan 0.000 0.460 132 S N 1.106 116.659 115.700 -0.245 0.000 2.449 132 S HA 0.582 5.036 4.470 -0.027 0.000 0.310 132 S C -0.252 174.239 174.600 -0.182 0.000 1.096 132 S CA -0.512 57.574 58.200 -0.190 0.000 1.095 132 S CB 1.426 64.556 63.200 -0.118 0.000 1.007 132 S HN 0.628 nan 8.310 nan 0.000 0.474 133 V N 3.484 123.278 119.914 -0.199 0.000 2.435 133 V HA 0.559 4.663 4.120 -0.027 0.000 0.290 133 V C -0.227 175.938 176.094 0.119 0.000 1.030 133 V CA -0.706 61.561 62.300 -0.055 0.000 0.881 133 V CB 1.472 33.181 31.823 -0.190 0.000 0.983 133 V HN 0.647 nan 8.190 nan 0.000 0.445 134 V N 3.374 123.523 119.914 0.392 0.000 2.555 134 V HA 0.477 4.581 4.120 -0.027 0.000 0.302 134 V C -0.316 176.187 176.094 0.681 0.000 1.038 134 V CA -0.472 62.130 62.300 0.502 0.000 0.887 134 V CB 1.855 33.875 31.823 0.327 0.000 0.991 134 V HN 1.044 nan 8.190 nan 0.000 0.434 135 c N 6.679 125.629 118.600 0.582 0.000 2.369 135 c HA 0.797 5.351 4.570 -0.027 0.000 0.322 135 c C -0.677 173.577 174.090 0.273 0.000 1.258 135 c CA -0.611 55.897 56.329 0.299 0.000 1.487 135 c CB 0.517 42.934 42.510 -0.154 0.000 2.165 135 c HN 0.870 nan 8.230 nan 0.000 0.483 136 L N 6.644 128.060 121.223 0.322 0.000 2.296 136 L HA 0.766 5.090 4.340 -0.027 0.000 0.286 136 L C -1.247 175.783 176.870 0.267 0.000 1.023 136 L CA -0.109 54.934 54.840 0.338 0.000 0.812 136 L CB 1.304 43.647 42.059 0.474 0.000 1.223 136 L HN 0.596 nan 8.230 nan 0.000 0.421 137 L N 5.858 127.210 121.223 0.216 0.000 2.277 137 L HA 0.481 4.805 4.340 -0.027 0.000 0.284 137 L C -0.062 177.028 176.870 0.366 0.000 1.028 137 L CA 0.173 55.106 54.840 0.155 0.000 0.835 137 L CB 0.787 42.819 42.059 -0.046 0.000 1.215 137 L HN 0.663 nan 8.230 nan 0.000 0.425 138 N N 3.635 122.539 118.700 0.340 0.000 2.400 138 N HA 0.218 4.942 4.740 -0.027 0.000 0.288 138 N C -0.753 174.932 175.510 0.291 0.000 1.024 138 N CA -0.441 52.806 53.050 0.327 0.000 0.894 138 N CB 0.860 39.549 38.487 0.337 0.000 1.173 138 N HN 0.527 nan 8.380 nan 0.000 0.487 139 N N 2.412 121.222 118.700 0.183 0.000 2.586 139 N HA -0.219 4.505 4.740 -0.027 0.000 0.282 139 N C -1.405 174.198 175.510 0.155 0.000 1.171 139 N CA 1.059 54.156 53.050 0.077 0.000 0.733 139 N CB -1.162 37.368 38.487 0.072 0.000 0.910 139 N HN 0.446 nan 8.380 nan 0.000 0.548 140 F N -0.457 119.540 119.950 0.079 0.000 2.588 140 F HA 0.801 5.311 4.527 -0.029 0.000 0.314 140 F C -0.754 175.198 175.800 0.253 0.000 1.069 140 F CA -1.349 56.685 58.000 0.057 0.000 0.931 140 F CB 1.403 40.257 39.000 -0.244 0.000 1.260 140 F HN 0.084 nan 8.300 nan 0.000 0.465 141 Y N 3.103 123.622 120.300 0.365 0.000 2.479 141 Y HA 0.590 5.124 4.550 -0.027 0.000 0.338 141 Y C -2.912 173.240 175.900 0.420 0.000 1.055 141 Y CA -2.366 55.942 58.100 0.347 0.000 1.023 141 Y CB 2.717 41.286 38.460 0.182 0.000 1.287 141 Y HN 0.515 nan 8.280 nan 0.000 0.447 142 P HA 0.190 nan 4.420 nan 0.000 0.289 142 P C 0.029 177.260 177.300 -0.116 0.000 1.299 142 P CA -0.108 62.368 63.100 -1.039 0.000 0.766 142 P CB 1.206 32.428 31.700 -0.796 0.000 1.226 143 R N -0.594 119.730 120.500 -0.293 0.000 2.189 143 R HA -0.050 4.274 4.340 -0.027 0.000 0.218 143 R C 0.055 176.397 176.300 0.070 0.000 1.074 143 R CA 0.780 56.743 56.100 -0.229 0.000 0.991 143 R CB -0.156 29.644 30.300 -0.834 0.000 0.883 143 R HN 0.448 nan 8.270 nan 0.000 0.457 144 E N 0.332 120.537 120.200 0.008 0.000 2.344 144 E HA 0.319 4.653 4.350 -0.027 0.000 0.270 144 E C -0.932 175.727 176.600 0.099 0.000 1.021 144 E CA 0.349 56.761 56.400 0.020 0.000 0.887 144 E CB 1.519 31.194 29.700 -0.042 0.000 0.997 144 E HN 0.355 nan 8.360 nan 0.000 0.429 145 A N 2.548 125.387 122.820 0.031 0.000 2.604 145 A HA 0.677 4.981 4.320 -0.027 0.000 0.295 145 A C -1.269 176.275 177.584 -0.068 0.000 1.067 145 A CA -0.867 51.143 52.037 -0.046 0.000 0.683 145 A CB 1.487 20.306 19.000 -0.301 0.000 1.281 145 A HN 0.294 nan 8.150 nan 0.000 0.407 146 K N 0.381 120.728 120.400 -0.088 0.000 2.378 146 K HA 0.721 5.025 4.320 -0.027 0.000 0.252 146 K C -1.618 174.912 176.600 -0.117 0.000 0.931 146 K CA -0.402 55.839 56.287 -0.077 0.000 0.794 146 K CB 1.954 34.421 32.500 -0.055 0.000 1.181 146 K HN 0.572 nan 8.250 nan 0.000 0.425 147 V N 4.542 124.389 119.914 -0.111 0.000 2.495 147 V HA 0.472 4.576 4.120 -0.027 0.000 0.298 147 V C -0.880 175.121 176.094 -0.155 0.000 1.031 147 V CA -0.742 61.447 62.300 -0.185 0.000 0.871 147 V CB 1.821 33.523 31.823 -0.203 0.000 0.988 147 V HN 0.623 nan 8.190 nan 0.000 0.432 148 Q N 3.466 123.141 119.800 -0.209 0.000 2.325 148 Q HA 0.357 4.681 4.340 -0.027 0.000 0.270 148 Q C -1.443 174.472 176.000 -0.141 0.000 1.020 148 Q CA -0.294 55.446 55.803 -0.105 0.000 0.785 148 Q CB 2.615 31.311 28.738 -0.070 0.000 1.259 148 Q HN 0.730 nan 8.270 nan 0.000 0.452 149 W N 2.448 123.750 121.300 0.002 0.000 2.365 149 W HA 0.388 5.034 4.660 -0.022 0.000 0.316 149 W C 0.383 176.887 176.519 -0.024 0.000 1.164 149 W CA -0.359 56.992 57.345 0.009 0.000 1.204 149 W CB 1.233 30.716 29.460 0.038 0.000 1.213 149 W HN 0.150 nan 8.180 nan 0.000 0.539 150 K N 2.318 122.858 120.400 0.232 0.000 2.427 150 K HA 0.585 4.889 4.320 -0.027 0.000 0.252 150 K C -1.519 175.062 176.600 -0.031 0.000 0.931 150 K CA -1.053 55.268 56.287 0.057 0.000 0.793 150 K CB 2.581 35.075 32.500 -0.010 0.000 1.211 150 K HN 0.133 nan 8.250 nan 0.000 0.426 151 V N 2.995 122.811 119.914 -0.163 0.000 2.376 151 V HA 0.107 4.211 4.120 -0.027 0.000 0.287 151 V C -0.414 175.439 176.094 -0.401 0.000 1.015 151 V CA -0.689 61.365 62.300 -0.410 0.000 0.834 151 V CB 1.188 32.743 31.823 -0.447 0.000 1.001 151 V HN 0.861 nan 8.190 nan 0.000 0.428 152 D N 4.301 124.481 120.400 -0.367 0.000 2.686 152 D HA -0.209 4.414 4.640 -0.027 0.000 0.235 152 D C 0.994 177.204 176.300 -0.150 0.000 1.160 152 D CA 1.229 55.100 54.000 -0.215 0.000 0.645 152 D CB -0.755 39.965 40.800 -0.132 0.000 1.039 152 D HN 0.875 nan 8.370 nan 0.000 0.423 153 N N -2.198 116.420 118.700 -0.138 0.000 2.778 153 N HA -0.253 4.471 4.740 -0.027 0.000 0.249 153 N C -0.337 175.127 175.510 -0.076 0.000 1.069 153 N CA 1.337 54.333 53.050 -0.090 0.000 0.831 153 N CB -0.774 37.673 38.487 -0.067 0.000 1.142 153 N HN 0.605 nan 8.380 nan 0.000 0.573 154 A N 0.211 122.972 122.820 -0.099 0.000 2.260 154 A HA 0.582 4.885 4.320 -0.027 0.000 0.308 154 A C 0.265 177.820 177.584 -0.047 0.000 1.254 154 A CA -0.495 51.499 52.037 -0.072 0.000 0.874 154 A CB 0.480 19.424 19.000 -0.093 0.000 1.153 154 A HN 0.198 nan 8.150 nan 0.000 0.527 155 L N 1.827 123.038 121.223 -0.019 0.000 2.499 155 L HA 0.094 4.418 4.340 -0.027 0.000 0.281 155 L C 0.739 177.623 176.870 0.024 0.000 1.234 155 L CA 1.038 55.885 54.840 0.011 0.000 0.839 155 L CB 0.188 42.253 42.059 0.011 0.000 1.104 155 L HN 0.628 nan 8.230 nan 0.000 0.500 156 Q N 1.237 121.079 119.800 0.070 0.000 2.306 156 Q HA 0.684 5.008 4.340 -0.027 0.000 0.265 156 Q C -0.669 175.377 176.000 0.077 0.000 1.022 156 Q CA -0.500 55.346 55.803 0.071 0.000 0.853 156 Q CB 2.119 30.924 28.738 0.112 0.000 1.327 156 Q HN 0.666 nan 8.270 nan 0.000 0.449 157 S N -1.489 114.242 115.700 0.052 0.000 2.546 157 S HA 0.611 5.065 4.470 -0.027 0.000 0.272 157 S C 0.398 175.021 174.600 0.039 0.000 1.140 157 S CA 0.183 58.413 58.200 0.051 0.000 0.920 157 S CB 1.555 64.778 63.200 0.038 0.000 1.083 157 S HN 0.975 nan 8.310 nan 0.000 0.476 158 G N 2.817 111.643 108.800 0.043 0.000 2.168 158 G HA2 -0.280 3.664 3.960 -0.027 0.000 0.263 158 G HA3 -0.280 3.664 3.960 -0.027 0.000 0.263 158 G C 0.062 174.975 174.900 0.021 0.000 0.977 158 G CA 0.553 45.672 45.100 0.032 0.000 0.659 158 G HN 1.587 nan 8.290 nan 0.000 0.533 159 N N -0.247 118.461 118.700 0.015 0.000 2.416 159 N HA 0.417 5.141 4.740 -0.027 0.000 0.267 159 N C 0.071 175.552 175.510 -0.048 0.000 1.294 159 N CA 0.442 53.480 53.050 -0.019 0.000 0.891 159 N CB 0.309 38.775 38.487 -0.035 0.000 1.238 159 N HN 0.901 nan 8.380 nan 0.000 0.508 160 S N -1.258 114.448 115.700 0.010 0.000 2.588 160 S HA 0.643 5.097 4.470 -0.027 0.000 0.275 160 S C -1.120 173.532 174.600 0.087 0.000 1.130 160 S CA -0.755 57.470 58.200 0.041 0.000 0.855 160 S CB 2.495 65.795 63.200 0.166 0.000 1.116 160 S HN 0.119 nan 8.310 nan 0.000 0.472 161 Q N 0.295 120.161 119.800 0.110 0.000 2.345 161 Q HA 0.484 4.808 4.340 -0.027 0.000 0.275 161 Q C -1.518 174.562 176.000 0.132 0.000 1.063 161 Q CA -0.649 55.214 55.803 0.100 0.000 0.819 161 Q CB 2.731 31.507 28.738 0.063 0.000 1.356 161 Q HN 0.868 nan 8.270 nan 0.000 0.418 162 E N 0.278 120.548 120.200 0.116 0.000 2.359 162 E HA 0.782 5.116 4.350 -0.027 0.000 0.266 162 E C -1.133 175.527 176.600 0.100 0.000 0.920 162 E CA -0.978 55.496 56.400 0.123 0.000 0.788 162 E CB 2.349 32.124 29.700 0.125 0.000 1.279 162 E HN 0.219 nan 8.360 nan 0.000 0.438 163 S N 0.302 116.067 115.700 0.109 0.000 2.540 163 S HA 0.527 4.980 4.470 -0.027 0.000 0.275 163 S C -1.370 173.300 174.600 0.117 0.000 1.123 163 S CA -0.661 57.597 58.200 0.097 0.000 0.907 163 S CB 1.659 64.909 63.200 0.084 0.000 1.081 163 S HN 0.362 nan 8.310 nan 0.000 0.476 164 V N 3.107 123.087 119.914 0.111 0.000 2.656 164 V HA 0.565 4.669 4.120 -0.027 0.000 0.307 164 V C 0.627 176.798 176.094 0.128 0.000 1.051 164 V CA -0.911 61.472 62.300 0.138 0.000 0.893 164 V CB 1.767 33.671 31.823 0.134 0.000 0.999 164 V HN 1.006 nan 8.190 nan 0.000 0.426 165 T N 0.857 115.487 114.554 0.126 0.000 2.732 165 T HA 0.391 4.725 4.350 -0.027 0.000 0.287 165 T C -0.010 174.768 174.700 0.129 0.000 0.993 165 T CA -0.606 61.545 62.100 0.086 0.000 0.966 165 T CB 0.848 69.733 68.868 0.029 0.000 1.047 165 T HN 0.592 nan 8.240 nan 0.000 0.527 166 E N 0.679 120.905 120.200 0.042 0.000 2.349 166 E HA 0.120 4.453 4.350 -0.027 0.000 0.265 166 E C 0.106 176.588 176.600 -0.197 0.000 1.064 166 E CA -0.379 56.031 56.400 0.015 0.000 0.886 166 E CB 0.880 30.575 29.700 -0.008 0.000 1.036 166 E HN 0.742 nan 8.360 nan 0.000 0.413 167 Q N 2.102 121.665 119.800 -0.395 0.000 2.269 167 Q HA -0.121 4.203 4.340 -0.027 0.000 0.300 167 Q C -0.104 175.675 176.000 -0.369 0.000 1.070 167 Q CA 0.155 55.526 55.803 -0.722 0.000 0.957 167 Q CB 0.482 28.895 28.738 -0.541 0.000 1.131 167 Q HN 0.302 nan 8.270 nan 0.000 0.377 168 D N 2.031 122.225 120.400 -0.343 0.000 2.455 168 D HA -0.068 4.556 4.640 -0.027 0.000 0.241 168 D C 0.566 176.760 176.300 -0.175 0.000 1.138 168 D CA 0.629 54.506 54.000 -0.205 0.000 0.877 168 D CB 1.026 41.722 40.800 -0.173 0.000 1.187 168 D HN 0.695 nan 8.370 nan 0.000 0.451 169 S N 3.242 118.870 115.700 -0.121 0.000 2.474 169 S HA -0.109 4.345 4.470 -0.027 0.000 0.235 169 S C 1.284 175.828 174.600 -0.094 0.000 0.997 169 S CA 0.756 58.898 58.200 -0.097 0.000 0.949 169 S CB 0.128 63.291 63.200 -0.062 0.000 0.766 169 S HN 0.560 nan 8.310 nan 0.000 0.517 170 K N 0.072 120.415 120.400 -0.096 0.000 2.367 170 K HA 0.215 4.519 4.320 -0.027 0.000 0.198 170 K C 0.980 177.522 176.600 -0.097 0.000 1.132 170 K CA 0.564 56.801 56.287 -0.083 0.000 0.941 170 K CB 0.084 32.548 32.500 -0.061 0.000 1.052 170 K HN 0.151 nan 8.250 nan 0.000 0.507 171 D N 0.524 120.855 120.400 -0.114 0.000 2.259 171 D HA 0.050 4.674 4.640 -0.027 0.000 0.216 171 D C 0.174 176.372 176.300 -0.171 0.000 0.961 171 D CA 0.633 54.562 54.000 -0.118 0.000 0.878 171 D CB 0.406 41.140 40.800 -0.109 0.000 1.009 171 D HN -0.124 nan 8.370 nan 0.000 0.490 172 S N -1.026 114.540 115.700 -0.224 0.000 3.450 172 S HA -0.129 4.325 4.470 -0.027 0.000 0.288 172 S C 0.341 174.755 174.600 -0.309 0.000 1.256 172 S CA 0.779 58.794 58.200 -0.308 0.000 0.910 172 S CB -1.947 61.041 63.200 -0.352 0.000 1.090 172 S HN 0.444 nan 8.310 nan 0.000 0.630 173 T N -0.464 113.924 114.554 -0.277 0.000 2.912 173 T HA 0.753 5.087 4.350 -0.027 0.000 0.280 173 T C -0.394 173.994 174.700 -0.520 0.000 0.989 173 T CA -0.510 61.450 62.100 -0.234 0.000 0.995 173 T CB 1.011 69.804 68.868 -0.124 0.000 1.077 173 T HN 0.174 nan 8.240 nan 0.000 0.531 174 Y N -0.636 119.425 120.300 -0.398 0.000 2.524 174 Y HA 0.626 5.159 4.550 -0.029 0.000 0.344 174 Y C 0.306 175.708 175.900 -0.830 0.000 1.012 174 Y CA -0.802 56.938 58.100 -0.601 0.000 1.068 174 Y CB 2.654 40.652 38.460 -0.771 0.000 1.249 174 Y HN 0.718 nan 8.280 nan 0.000 0.468 175 S N 2.405 117.976 115.700 -0.215 0.000 2.570 175 S HA 0.750 5.204 4.470 -0.027 0.000 0.286 175 S C -1.680 173.060 174.600 0.232 0.000 1.099 175 S CA -0.756 57.470 58.200 0.043 0.000 0.913 175 S CB 1.898 65.135 63.200 0.061 0.000 1.085 175 S HN 0.573 nan 8.310 nan 0.000 0.480 176 L N 1.269 122.727 121.223 0.392 0.000 2.409 176 L HA 0.791 5.115 4.340 -0.027 0.000 0.262 176 L C -0.985 176.020 176.870 0.225 0.000 0.992 176 L CA -0.154 54.871 54.840 0.308 0.000 0.817 176 L CB 2.209 44.497 42.059 0.382 0.000 1.350 176 L HN 0.659 nan 8.230 nan 0.000 0.411 177 S N 1.726 117.535 115.700 0.182 0.000 2.561 177 S HA 0.661 5.115 4.470 -0.027 0.000 0.303 177 S C -1.233 173.481 174.600 0.190 0.000 1.110 177 S CA -0.373 57.935 58.200 0.180 0.000 1.034 177 S CB 1.570 64.855 63.200 0.141 0.000 1.010 177 S HN 0.639 nan 8.310 nan 0.000 0.482 178 S N 2.946 118.795 115.700 0.249 0.000 2.500 178 S HA 0.756 5.210 4.470 -0.027 0.000 0.301 178 S C -1.006 173.867 174.600 0.455 0.000 1.092 178 S CA -0.343 58.054 58.200 0.330 0.000 1.030 178 S CB 1.411 64.815 63.200 0.341 0.000 1.031 178 S HN 0.673 nan 8.310 nan 0.000 0.483 179 T N 4.583 119.331 114.554 0.325 0.000 2.812 179 T HA 0.436 4.769 4.350 -0.027 0.000 0.282 179 T C -1.029 173.634 174.700 -0.061 0.000 0.990 179 T CA -0.399 61.799 62.100 0.164 0.000 0.960 179 T CB 1.099 70.008 68.868 0.068 0.000 0.948 179 T HN 0.539 nan 8.240 nan 0.000 0.438 180 L N 4.155 125.101 121.223 -0.462 0.000 2.257 180 L HA 0.538 4.862 4.340 -0.027 0.000 0.290 180 L C -0.206 176.428 176.870 -0.393 0.000 1.044 180 L CA 0.255 54.638 54.840 -0.762 0.000 0.810 180 L CB 0.700 41.750 42.059 -1.683 0.000 1.193 180 L HN 0.569 nan 8.230 nan 0.000 0.425 181 T N 6.697 121.112 114.554 -0.230 0.000 2.758 181 T HA 0.648 4.982 4.350 -0.027 0.000 0.285 181 T C -0.264 174.377 174.700 -0.098 0.000 0.981 181 T CA -0.271 61.743 62.100 -0.144 0.000 0.965 181 T CB 0.675 69.490 68.868 -0.088 0.000 0.927 181 T HN 0.441 nan 8.240 nan 0.000 0.448 182 L N 1.941 123.118 121.223 -0.078 0.000 2.309 182 L HA 0.643 4.967 4.340 -0.027 0.000 0.261 182 L C 0.479 177.351 176.870 0.003 0.000 1.021 182 L CA -1.257 53.578 54.840 -0.008 0.000 0.823 182 L CB 2.102 44.197 42.059 0.061 0.000 1.366 182 L HN 0.635 nan 8.230 nan 0.000 0.423 183 S N -0.715 115.009 115.700 0.040 0.000 2.565 183 S HA 0.141 4.595 4.470 -0.027 0.000 0.274 183 S C 0.705 175.352 174.600 0.078 0.000 1.309 183 S CA -0.617 57.607 58.200 0.040 0.000 1.043 183 S CB 1.339 64.565 63.200 0.043 0.000 0.939 183 S HN 0.766 nan 8.310 nan 0.000 0.504 184 K N 1.792 122.230 120.400 0.063 0.000 2.281 184 K HA -0.134 4.170 4.320 -0.027 0.000 0.203 184 K C 1.826 178.511 176.600 0.142 0.000 1.046 184 K CA 1.271 57.627 56.287 0.115 0.000 0.938 184 K CB -0.672 31.871 32.500 0.071 0.000 0.737 184 K HN 0.778 nan 8.250 nan 0.000 0.458 185 A N 1.056 123.932 122.820 0.094 0.000 1.968 185 A HA -0.121 4.182 4.320 -0.027 0.000 0.217 185 A C 1.562 179.198 177.584 0.086 0.000 1.169 185 A CA 1.591 53.671 52.037 0.072 0.000 0.638 185 A CB -0.230 18.798 19.000 0.046 0.000 0.812 185 A HN 0.369 nan 8.150 nan 0.000 0.446 186 D N -1.853 118.624 120.400 0.129 0.000 2.162 186 D HA -0.074 4.550 4.640 -0.027 0.000 0.205 186 D C 1.642 178.112 176.300 0.282 0.000 0.964 186 D CA 1.053 55.161 54.000 0.180 0.000 0.847 186 D CB -0.431 40.484 40.800 0.192 0.000 0.988 186 D HN 0.489 nan 8.370 nan 0.000 0.480 187 Y N 2.101 122.495 120.300 0.156 0.000 2.193 187 Y HA -0.213 4.329 4.550 -0.014 0.000 0.285 187 Y C 1.696 177.726 175.900 0.217 0.000 1.166 187 Y CA 1.671 59.880 58.100 0.182 0.000 1.181 187 Y CB -0.089 38.378 38.460 0.012 0.000 0.976 187 Y HN 0.000 nan 8.280 nan 0.000 0.520 188 E N -0.587 119.641 120.200 0.046 0.000 2.481 188 E HA -0.069 4.264 4.350 -0.027 0.000 0.195 188 E C 1.664 178.212 176.600 -0.086 0.000 1.047 188 E CA 0.183 56.543 56.400 -0.067 0.000 0.867 188 E CB 0.046 29.751 29.700 0.009 0.000 0.858 188 E HN 0.403 nan 8.360 nan 0.000 0.513 189 K N -0.251 120.085 120.400 -0.107 0.000 2.426 189 K HA 0.052 4.356 4.320 -0.027 0.000 0.193 189 K C -0.149 176.096 176.600 -0.590 0.000 1.028 189 K CA 0.355 56.447 56.287 -0.325 0.000 1.047 189 K CB 0.284 32.539 32.500 -0.409 0.000 0.821 189 K HN 0.139 nan 8.250 nan 0.000 0.513 190 H N -1.974 117.073 119.070 -0.037 0.000 2.908 190 H HA 0.280 4.819 4.556 -0.028 0.000 0.350 190 H C 0.414 175.677 175.328 -0.108 0.000 1.217 190 H CA -0.868 55.118 56.048 -0.103 0.000 1.168 190 H CB 1.839 31.482 29.762 -0.199 0.000 1.891 190 H HN -0.312 nan 8.280 nan 0.000 0.566 191 K N 0.266 120.647 120.400 -0.033 0.000 2.362 191 K HA 0.215 4.519 4.320 -0.027 0.000 0.203 191 K C -0.414 176.099 176.600 -0.145 0.000 1.198 191 K CA 0.474 56.736 56.287 -0.042 0.000 0.908 191 K CB 1.044 33.527 32.500 -0.028 0.000 1.236 191 K HN 0.279 nan 8.250 nan 0.000 0.487 192 V N 2.788 122.518 119.914 -0.307 0.000 2.383 192 V HA 0.230 4.334 4.120 -0.027 0.000 0.275 192 V C -0.971 174.715 176.094 -0.681 0.000 1.036 192 V CA -0.568 61.518 62.300 -0.356 0.000 0.889 192 V CB 0.471 32.169 31.823 -0.208 0.000 0.985 192 V HN 0.089 nan 8.190 nan 0.000 0.459 193 Y N 3.140 123.204 120.300 -0.393 0.000 2.356 193 Y HA 0.715 5.253 4.550 -0.021 0.000 0.334 193 Y C 0.395 176.169 175.900 -0.212 0.000 0.958 193 Y CA -0.388 57.502 58.100 -0.351 0.000 1.196 193 Y CB 1.797 39.825 38.460 -0.720 0.000 1.137 193 Y HN 0.741 nan 8.280 nan 0.000 0.485 194 A N 2.115 124.975 122.820 0.066 0.000 2.365 194 A HA 0.655 4.959 4.320 -0.027 0.000 0.318 194 A C -1.292 176.304 177.584 0.019 0.000 1.091 194 A CA -0.698 51.364 52.037 0.041 0.000 0.763 194 A CB 1.020 19.998 19.000 -0.036 0.000 1.248 194 A HN 0.821 nan 8.150 nan 0.000 0.442 195 c N 2.317 120.831 118.600 -0.143 0.000 2.271 195 c HA 0.635 5.189 4.570 -0.027 0.000 0.323 195 c C -0.100 173.817 174.090 -0.287 0.000 1.245 195 c CA -0.366 55.703 56.329 -0.433 0.000 1.548 195 c CB -0.560 41.636 42.510 -0.523 0.000 2.214 195 c HN 0.884 nan 8.230 nan 0.000 0.477 196 E N 4.805 124.841 120.200 -0.274 0.000 2.113 196 E HA 0.560 4.894 4.350 -0.027 0.000 0.273 196 E C -1.200 175.279 176.600 -0.200 0.000 0.924 196 E CA -0.298 55.990 56.400 -0.188 0.000 0.764 196 E CB 1.326 30.949 29.700 -0.129 0.000 1.104 196 E HN 0.621 nan 8.360 nan 0.000 0.406 197 V N 3.869 123.675 119.914 -0.180 0.000 2.483 197 V HA 0.388 4.492 4.120 -0.027 0.000 0.295 197 V C -0.147 175.873 176.094 -0.125 0.000 1.035 197 V CA -0.534 61.660 62.300 -0.178 0.000 0.896 197 V CB 1.977 33.672 31.823 -0.212 0.000 0.986 197 V HN 0.733 nan 8.190 nan 0.000 0.447 198 T N 4.527 119.018 114.554 -0.106 0.000 2.824 198 T HA 0.609 4.943 4.350 -0.027 0.000 0.282 198 T C -0.829 173.866 174.700 -0.008 0.000 0.993 198 T CA -0.384 61.680 62.100 -0.060 0.000 0.967 198 T CB 0.836 69.667 68.868 -0.061 0.000 0.960 198 T HN 0.838 nan 8.240 nan 0.000 0.441 199 H N 1.198 120.190 119.070 -0.130 0.000 3.003 199 H HA 0.192 4.733 4.556 -0.026 0.000 0.327 199 H C -0.019 175.261 175.328 -0.081 0.000 1.353 199 H CA -0.469 55.501 56.048 -0.131 0.000 1.142 199 H CB 1.790 31.435 29.762 -0.194 0.000 1.864 199 H HN 0.573 nan 8.280 nan 0.000 0.529 200 Q N 1.174 120.557 119.800 -0.695 0.000 2.364 200 Q HA -0.007 4.317 4.340 -0.027 0.000 0.207 200 Q C 1.482 177.391 176.000 -0.152 0.000 0.970 200 Q CA 1.223 56.791 55.803 -0.392 0.000 0.888 200 Q CB 0.176 28.650 28.738 -0.440 0.000 0.951 200 Q HN 0.678 nan 8.270 nan 0.000 0.469 201 G N -0.327 108.504 108.800 0.052 0.000 3.141 201 G HA2 0.213 4.157 3.960 -0.027 0.000 0.218 201 G HA3 0.213 4.157 3.960 -0.027 0.000 0.218 201 G C 0.076 175.036 174.900 0.099 0.000 1.170 201 G CA -0.104 45.088 45.100 0.153 0.000 0.769 201 G HN 0.048 nan 8.290 nan 0.000 0.546 202 L N 0.173 121.435 121.223 0.065 0.000 2.362 202 L HA 0.328 4.652 4.340 -0.027 0.000 0.275 202 L C 1.168 178.034 176.870 -0.006 0.000 0.998 202 L CA -0.690 54.164 54.840 0.023 0.000 0.820 202 L CB 2.162 44.229 42.059 0.014 0.000 1.270 202 L HN -0.068 nan 8.230 nan 0.000 0.415 203 S N 0.547 116.241 115.700 -0.009 0.000 2.382 203 S HA -0.054 4.400 4.470 -0.027 0.000 0.228 203 S C 0.619 175.205 174.600 -0.023 0.000 1.027 203 S CA 1.083 59.274 58.200 -0.016 0.000 0.991 203 S CB -0.069 63.123 63.200 -0.013 0.000 0.823 203 S HN 0.815 nan 8.310 nan 0.000 0.469 204 S N -0.101 115.584 115.700 -0.025 0.000 2.579 204 S HA 0.589 5.043 4.470 -0.027 0.000 0.272 204 S C -3.432 171.145 174.600 -0.038 0.000 1.141 204 S CA -1.841 56.340 58.200 -0.031 0.000 0.843 204 S CB 1.008 64.190 63.200 -0.030 0.000 1.122 204 S HN -0.144 nan 8.310 nan 0.000 0.468 205 P HA 0.172 nan 4.420 nan 0.000 0.263 205 P C -0.340 176.919 177.300 -0.069 0.000 1.175 205 P CA -0.286 62.778 63.100 -0.061 0.000 0.761 205 P CB 0.209 31.871 31.700 -0.063 0.000 0.794 206 V N 0.658 120.519 119.914 -0.088 0.000 2.630 206 V HA 0.740 4.844 4.120 -0.027 0.000 0.305 206 V C -0.314 175.713 176.094 -0.111 0.000 1.046 206 V CA -0.283 61.960 62.300 -0.095 0.000 0.934 206 V CB 1.972 33.729 31.823 -0.110 0.000 1.003 206 V HN 0.430 nan 8.190 nan 0.000 0.451 207 T N 4.335 118.830 114.554 -0.099 0.000 2.848 207 T HA 0.562 4.896 4.350 -0.027 0.000 0.285 207 T C -0.669 173.979 174.700 -0.088 0.000 0.995 207 T CA -0.705 61.335 62.100 -0.100 0.000 0.970 207 T CB 1.444 70.265 68.868 -0.078 0.000 0.976 207 T HN 0.744 nan 8.240 nan 0.000 0.441 208 K N 2.186 122.532 120.400 -0.090 0.000 2.270 208 K HA 0.766 5.070 4.320 -0.027 0.000 0.255 208 K C -0.208 176.400 176.600 0.012 0.000 0.936 208 K CA -0.637 55.621 56.287 -0.050 0.000 0.809 208 K CB 2.092 34.546 32.500 -0.076 0.000 1.131 208 K HN 0.757 nan 8.250 nan 0.000 0.427 209 S N 2.107 117.845 115.700 0.063 0.000 2.671 209 S HA 0.867 5.321 4.470 -0.027 0.000 0.277 209 S C -1.322 173.411 174.600 0.223 0.000 1.165 209 S CA -0.771 57.480 58.200 0.085 0.000 0.822 209 S CB 1.142 64.343 63.200 0.001 0.000 1.150 209 S HN 0.512 nan 8.310 nan 0.000 0.479 210 F N -0.707 119.325 119.950 0.138 0.000 2.703 210 F HA 0.643 5.152 4.527 -0.029 0.000 0.308 210 F C -1.524 174.385 175.800 0.181 0.000 1.126 210 F CA -1.059 57.023 58.000 0.137 0.000 0.959 210 F CB 0.692 39.777 39.000 0.143 0.000 1.297 210 F HN 0.632 nan 8.300 nan 0.000 0.441 211 N N 1.566 120.468 118.700 0.338 0.000 2.456 211 N HA 0.366 5.090 4.740 -0.027 0.000 0.288 211 N C -1.097 174.663 175.510 0.417 0.000 1.059 211 N CA -1.059 52.127 53.050 0.228 0.000 0.946 211 N CB 1.459 40.033 38.487 0.145 0.000 1.150 211 N HN 0.615 nan 8.380 nan 0.000 0.479 212 R N 1.558 122.259 120.500 0.334 0.000 2.537 212 R HA 0.198 4.522 4.340 -0.027 0.000 0.280 212 R C 0.786 177.192 176.300 0.176 0.000 1.058 212 R CA 0.973 57.258 56.100 0.308 0.000 1.057 212 R CB 0.061 30.406 30.300 0.075 0.000 0.973 212 R HN 0.876 nan 8.270 nan 0.000 0.438 213 G N 2.608 111.509 108.800 0.168 0.000 2.232 213 G HA2 -0.228 3.716 3.960 -0.027 0.000 0.226 213 G HA3 -0.228 3.716 3.960 -0.027 0.000 0.226 213 G C -0.137 174.821 174.900 0.097 0.000 0.996 213 G CA 0.178 45.341 45.100 0.106 0.000 0.626 213 G HN 0.631 nan 8.290 nan 0.000 0.509 214 E N 0.000 120.273 120.200 0.122 0.000 2.725 214 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 214 E CA 0.000 56.457 56.400 0.094 0.000 0.976 214 E CB 0.000 29.763 29.700 0.105 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440